# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R-3APP
_audit_block_doi                 10.5517/ccdc.csd.cc2bv88r
_database_code_depnum_ccdc_archive 'CCDC 2170194'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202208440 2022
loop_
_audit_author_name
_audit_author_address
'Yaxing Wang'
;Soochow Univeristy
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br2.97 Cl1.03 N2 O Pb'
_chemical_formula_weight         599.22

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.1544(3)
_cell_length_b                   14.5977(6)
_cell_length_c                   16.1823(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1453.82(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3312
_cell_measurement_theta_min      2.791
_cell_measurement_theta_max      27.532

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_F_000             1078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    19.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_T_max  0.123
_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  'Bruker APEX-III'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11660
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_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 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3312
_reflns_number_gt                2776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.988

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX-III'
_computing_cell_refinement       '1.5 wide w/ exposures'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(18)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         3312
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Pb1 Pb 0.19958(9) 0.63936(4) 0.52114(4) 0.0302(2) Uani 1 1 d . . . . .
Br1 Br -0.2989(2) 0.64484(11) 0.52253(10) 0.0338(6) Uani 0.931(14) 1 d . . P .
.
Cl1 Cl -0.2989(2) 0.64484(11) 0.52253(10) 0.0338(6) Uani 0.069(14) 1 d . . P .
.
Br2 Br 0.2110(4) 0.44956(14) 0.5599(2) 0.0757(11) Uani 0.968(16) 1 d . . P . .
Cl2 Cl 0.2110(4) 0.44956(14) 0.5599(2) 0.0757(11) Uani 0.032(16) 1 d . . P . .
Br3 Br 0.1979(4) 0.60700(15) 0.34208(14) 0.0388(8) Uani 0.566(13) 1 d . . P . .
Cl3 Cl 0.1979(4) 0.60700(15) 0.34208(14) 0.0388(8) Uani 0.434(13) 1 d . . P . .
Br4 Br 0.1884(4) 0.70720(15) 0.69198(14) 0.0356(8) Uani 0.506(13) 1 d . . P . .
Cl4 Cl 0.1884(4) 0.70720(15) 0.69198(14) 0.0356(8) Uani 0.494(13) 1 d . . P . .
N2 N 0.801(2) 0.4354(8) 0.7928(9) 0.039(3) Uani 1 1 d . . . . .
H2B H 0.901970 0.407178 0.822682 0.058 Uiso 1 1 calc R U . . .
H2C H 0.669680 0.420600 0.811963 0.058 Uiso 1 1 calc R U . . .
H2D H 0.811798 0.418159 0.740269 0.058 Uiso 1 1 calc R U . . .
N1 N 0.684(2) 0.6828(9) 0.7511(9) 0.039(3) Uani 1 1 d . . . . .
H1B H 0.580264 0.708899 0.720915 0.047 Uiso 1 1 calc R U . . .
H1D H 0.811394 0.697623 0.728808 0.047 Uiso 1 1 calc R U . . .
C2 C 0.657(2) 0.5816(10) 0.7476(10) 0.036(4) Uani 1 1 d . . . . .
H2A H 0.666885 0.561181 0.690707 0.043 Uiso 1 1 calc R U . . .
H2E H 0.514590 0.565071 0.768491 0.043 Uiso 1 1 calc R U . . .
O1W O 0.722(2) 0.3881(11) 0.6257(9) 0.063(4) Uani 1 1 d . . . . .
C3 C 0.831(2) 0.5344(10) 0.7988(10) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.973196 0.549738 0.775401 0.040 Uiso 1 1 calc R U . . .
C1 C 0.674(3) 0.7205(12) 0.8372(12) 0.049(4) Uani 1 1 d . . . . .
H1A H 0.699967 0.786043 0.836056 0.058 Uiso 1 1 calc R U . . .
H1C H 0.530770 0.710029 0.860328 0.058 Uiso 1 1 calc R U . . .
C4 C 0.824(3) 0.5685(13) 0.8874(11) 0.048(4) Uani 1 1 d . . . . .
H4A H 0.941677 0.540979 0.918512 0.057 Uiso 1 1 calc R U . . .
H4B H 0.687913 0.549977 0.912755 0.057 Uiso 1 1 calc R U . . .
C5 C 0.844(3) 0.6741(13) 0.8906(12) 0.052(5) Uani 1 1 d . . . . .
H5A H 0.828314 0.694541 0.947289 0.062 Uiso 1 1 calc R U . . .
H5B H 0.987914 0.691840 0.871723 0.062 Uiso 1 1 calc R U . . .


_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
Pb1 Br2 2.842(2) . ?
Pb1 Br3 2.936(2) . ?
Pb1 Br4 2.937(2) . ?
Pb1 Br1 3.0688(16) . ?
Pb1 Br1 3.0879(16) 1_655 ?
Pb1 Br1 3.2285(17) 4_566 ?
N2 C3 1.459(19) . ?
N1 C2 1.488(18) . ?
N1 C1 1.50(2) . ?
C2 C3 1.52(2) . ?
C3 C4 1.52(2) . ?
C1 C5 1.52(3) . ?
C4 C5 1.55(3) . ?

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
Br2 Pb1 Br3 93.50(8) . . ?
Br2 Pb1 Br4 96.98(8) . . ?
Br3 Pb1 Br4 169.44(6) . . ?
Br2 Pb1 Br1 92.78(6) . . ?
Br3 Pb1 Br1 90.46(6) . . ?
Br4 Pb1 Br1 87.76(6) . . ?
Br2 Pb1 Br1 89.93(6) . 1_655 ?
Br3 Pb1 Br1 90.85(6) . 1_655 ?
Br4 Pb1 Br1 90.44(6) . 1_655 ?
Br1 Pb1 Br1 176.91(6) . 1_655 ?
Br2 Pb1 Br1 178.41(6) . 4_566 ?
Br3 Pb1 Br1 86.62(5) . 4_566 ?
Br4 Pb1 Br1 82.94(5) . 4_566 ?
Br1 Pb1 Br1 88.81(4) . 4_566 ?
Br1 Pb1 Br1 88.48(4) 1_655 4_566 ?
Pb1 Br1 Pb1 176.91(6) . 1_455 ?
Pb1 Br1 Pb1 91.53(4) . 4_466 ?
Pb1 Br1 Pb1 91.19(4) 1_455 4_466 ?
C2 N1 C1 113.3(13) . . ?
N1 C2 C3 110.6(13) . . ?
N2 C3 C2 108.9(13) . . ?
N2 C3 C4 112.5(14) . . ?
C2 C3 C4 110.2(15) . . ?
C5 C1 N1 109.7(14) . . ?
C3 C4 C5 110.8(15) . . ?
C1 C5 C4 111.7(16) . . ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.365

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld232-ni
_database_code_depnum_ccdc_archive 'CCDC 2170551'
loop_
_audit_author_name
_audit_author_address
'Die Liu'
;Central South University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 N6 Ni O4, 2(C F3 O3 S)'
_chemical_formula_sum            'C72 H54 F6 N6 Ni O10 S2'
_chemical_formula_weight         1400.04
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.0030(14)
_cell_length_b                   19.9002(11)
_cell_length_c                   17.2847(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.098(7)
_cell_angle_gamma                90
_cell_volume                     6642.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      28.1520
_cell_measurement_theta_min      2.3660
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.2109
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  41.00   1.00   27.50    --   11.04 -77.00 150.00   85
  2  ω    -92.00 -63.00   1.00   27.50    --  -12.61   0.00 150.00   29
  3  ω     32.00  73.00   1.00   27.50    --  -12.61   0.00 150.00   41
  4  ω    -82.00  12.00   1.00   27.50    --  -12.61 -57.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220763000
_diffrn_orient_matrix_UB_12      0.0284530000
_diffrn_orient_matrix_UB_13      0.0071318000
_diffrn_orient_matrix_UB_21      -0.0291824000
_diffrn_orient_matrix_UB_22      0.0213096000
_diffrn_orient_matrix_UB_23      -0.0046025000
_diffrn_orient_matrix_UB_31      0.0027313000
_diffrn_orient_matrix_UB_32      -0.0025193000
_diffrn_orient_matrix_UB_33      0.0416862000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5219
_reflns_number_total             11695
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     543
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      1.014
_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)+(0.0705P)²+17.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1B-C32B \\sim O1-C32
 with sigma of 0.02
 C31B-C30 \\sim C31-C30
 with sigma of 0.02
 C32-C31 \\sim C31B-C32B
 with sigma of 0.02
 C33-C32 \\sim C33B-C32B
 with sigma of 0.02
 O1-C35 \\sim O1B-C35B
 with sigma of 0.02
 C33B-C34 \\sim C34-C33
 with sigma of 0.02
 O1-C33 \\sim O1-C31
 with sigma of 0.02
 O1B-C33B \\sim O1B-C31B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim O3A \\sim O7
\\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim C43 \\sim C55: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim C32 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O1 \\sim O1B \\sim C29 \\sim C30 \\sim C31 \\sim C31B \\sim C32 \\sim C32B
\\sim C33 \\sim C33B \\sim C34 \\sim C35 \\sim C35B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 S1, F1A, F2A, F3A, O3A, O10, O11, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1, F1, F2, F3, O7, O8, O9, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C32, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1B, C29, C30, C31B, C32B, C33B, C34, C35B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O3A)=Sof(O10)=Sof(O11)=Sof(C55)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(C43)=FVAR(1)
 Sof(O1B)=Sof(H34A)=Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(C33B)=
 Sof(H33B)=Sof(C35B)=Sof(H35G)=Sof(H35H)=Sof(H35I)=1-FVAR(2)
 Sof(O1)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(H34)=Sof(H30)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C5(H5), C5A(H5A),
 C6(H6), C6A(H6A), C8(H8), C8A(H8A), C10(H10), C10A(H10A), C13(H13), C13A(H13A),
  C14(H14), C14A(H14A), C15(H15), C15A(H15A), C18(H18), C18A(H18A), C19(H19),
 C19A(H19A), C21(H21), C21A(H21A), C22(H22), C22A(H22A), C25(H25), C25A(H25A),
 C26(H26), C26A(H26A), C27(H27), C27A(H27A), C30A(H30A), C31(H31), C33(H33),
 C34(H34), C34(H34A), C30(H30), C30(H30B), C31A(H31A), C31B(H31B), C33A(H33A),
 C33B(H33B), C34A(H34B)
6.b Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C29,C30)
6.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F), C35(H35A,H35B,H35C), C35A(H35D,
 H35E,H35F), C35B(H35G,H35H,H35I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.73588(5) 0.58368(5) 0.24799(6) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.5086(7) 0.5800(7) 0.4780(8) 0.070(3) Uani 0.66(2) 1 d D U P A 1
O1A O 0.9112(3) 0.6698(3) -0.0183(4) 0.0531(16) Uani 1 1 d . . . . .
O1B O 0.4874(13) 0.6042(14) 0.4653(17) 0.065(3) Uani 0.34(2) 1 d D U P A 2
O2 O 0.4732(3) 0.3753(3) 0.1199(3) 0.0475(15) Uani 1 1 d . . . . .
O2A O 1.0568(3) 0.6765(3) 0.4229(3) 0.0443(15) Uani 1 1 d . . . . .
N1 N 0.7801(3) 0.4965(3) 0.1912(4) 0.0339(16) Uani 1 1 d . . . . .
N2 N 0.8232(3) 0.6211(3) 0.2344(3) 0.0286(15) Uani 1 1 d . . . . .
N3 N 0.7366(3) 0.6865(3) 0.3013(3) 0.0287(15) Uani 1 1 d . . . . .
N5 N 0.6465(3) 0.5489(3) 0.2588(3) 0.0287(15) Uani 1 1 d . . . . .
N4 N 0.7674(3) 0.5163(3) 0.3534(4) 0.0333(16) Uani 1 1 d . . . . .
N6 N 0.6591(3) 0.6320(3) 0.1440(4) 0.0328(16) Uani 1 1 d . . . . .
C1 C 1.1258(5) 0.7607(4) 0.1618(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 1.165995 0.779393 0.150702 0.064 Uiso 1 1 calc R U . . .
C1A C 0.3319(5) 0.4345(5) 0.3199(6) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.290171 0.419638 0.330982 0.070 Uiso 1 1 calc R U . . .
C2 C 1.1280(5) 0.6974(5) 0.1947(6) 0.065(3) Uani 1 1 d . . . . .
H2 H 1.170086 0.672782 0.205953 0.078 Uiso 1 1 calc R U . . .
C2A C 0.3863(5) 0.3907(5) 0.3302(5) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.382162 0.345943 0.347602 0.065 Uiso 1 1 calc R U . . .
C3 C 1.0698(4) 0.6685(4) 0.2119(5) 0.051(2) Uani 1 1 d . . . . .
H3 H 1.072389 0.624835 0.234751 0.061 Uiso 1 1 calc R U . . .
C3A C 0.4473(5) 0.4121(4) 0.3151(5) 0.047(2) Uani 1 1 d . . . . .
H3A H 0.485304 0.381995 0.322277 0.056 Uiso 1 1 calc R U . . .
C4 C 1.0083(4) 0.7042(4) 0.1953(5) 0.0358(19) Uani 1 1 d . . . . .
C4A C 0.4537(4) 0.4780(4) 0.2891(5) 0.038(2) Uani 1 1 d . . . . .
C5 C 1.0072(4) 0.7689(4) 0.1621(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.965544 0.794240 0.151186 0.050 Uiso 1 1 calc R U . . .
C5A C 0.3970(4) 0.5212(4) 0.2775(5) 0.047(2) Uani 1 1 d . . . . .
H5A H 0.400042 0.565589 0.258462 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0650(5) 0.7964(4) 0.1451(5) 0.048(2) Uani 1 1 d . . . . .
H6 H 1.062786 0.839908 0.121861 0.058 Uiso 1 1 calc R U . . .
C6A C 0.3359(5) 0.4992(5) 0.2941(6) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.297500 0.528710 0.287512 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9447(4) 0.6756(4) 0.2115(4) 0.0315(19) Uani 1 1 d . . . . .
C7A C 0.5210(4) 0.5019(4) 0.2776(5) 0.0337(19) Uani 1 1 d . . . . .
C8 C 0.9307(4) 0.6065(4) 0.2002(4) 0.0328(19) Uani 1 1 d . . . . .
H8 H 0.962613 0.577161 0.185152 0.039 Uiso 1 1 calc R U . . .
C8A C 0.5237(4) 0.5562(4) 0.2250(5) 0.0346(19) Uani 1 1 d . . . . .
H8A H 0.482022 0.577309 0.196209 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8686(4) 0.5822(4) 0.2117(4) 0.0290(18) Uani 1 1 d . . . . .
C9A C 0.5858(4) 0.5783(4) 0.2155(4) 0.0316(19) Uani 1 1 d . . . . .
C10 C 0.8968(4) 0.7162(3) 0.2356(4) 0.0267(17) Uani 1 1 d . . . . .
H10 H 0.904171 0.763239 0.242272 0.032 Uiso 1 1 calc R U . . .
C10A C 0.5835(4) 0.4723(3) 0.3185(4) 0.0296(18) Uani 1 1 d . . . . .
H10A H 0.583953 0.434891 0.352753 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8373(4) 0.6862(4) 0.2499(4) 0.0290(18) Uani 1 1 d . . . . .
C11A C 0.6446(4) 0.4982(4) 0.3083(4) 0.0285(18) Uani 1 1 d . . . . .
C12 C 0.8482(4) 0.5102(4) 0.1985(4) 0.037(2) Uani 1 1 d . . . . .
C12A C 0.5959(4) 0.6308(3) 0.1604(4) 0.0299(18) Uani 1 1 d . . . . .
C13 C 0.8967(4) 0.4600(4) 0.1978(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.944092 0.471004 0.204383 0.048 Uiso 1 1 calc R U . . .
C13A C 0.5433(4) 0.6753(4) 0.1268(5) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.500251 0.672947 0.140307 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8747(4) 0.3938(4) 0.1874(5) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.906802 0.358447 0.187953 0.051 Uiso 1 1 calc R U . . .
C14A C 0.5539(4) 0.7231(4) 0.0737(5) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.519060 0.755213 0.051768 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8055(4) 0.3805(4) 0.1761(5) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.789382 0.335507 0.167595 0.049 Uiso 1 1 calc R U . . .
C15A C 0.6160(4) 0.7236(4) 0.0528(5) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.623968 0.755216 0.014916 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7582(4) 0.4323(4) 0.1770(4) 0.0309(18) Uani 1 1 d . . . . .
C16A C 0.6665(4) 0.6771(4) 0.0881(5) 0.0309(18) Uani 1 1 d . . . . .
C17 C 0.6831(4) 0.4181(4) 0.1607(5) 0.0325(19) Uani 1 1 d . . . . .
C17A C 0.7321(4) 0.6734(4) 0.0613(5) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.6606(4) 0.3605(4) 0.1937(5) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.693035 0.330528 0.226213 0.044 Uiso 1 1 calc R U . . .
C18A C 0.7673(4) 0.7316(4) 0.0496(5) 0.039(2) Uani 1 1 d . . . . .
H18A H 0.749677 0.774026 0.060055 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5898(5) 0.3482(4) 0.1776(5) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.574113 0.310122 0.200972 0.050 Uiso 1 1 calc R U . . .
C19A C 0.8261(4) 0.7294(4) 0.0238(5) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.849618 0.769752 0.017897 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5419(5) 0.3901(4) 0.1287(5) 0.040(2) Uani 1 1 d . . . . .
C20A C 0.8517(4) 0.6674(4) 0.0061(5) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.5651(4) 0.4453(4) 0.0933(4) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.532884 0.473573 0.057797 0.043 Uiso 1 1 calc R U . . .
C21A C 0.8158(4) 0.6088(4) 0.0137(4) 0.038(2) Uani 1 1 d . . . . .
H21A H 0.831391 0.566609 -0.000465 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6354(4) 0.4588(4) 0.1102(4) 0.0342(19) Uani 1 1 d . . . . .
H22 H 0.650934 0.496775 0.086560 0.041 Uiso 1 1 calc R U . . .
C22A C 0.7574(4) 0.6127(4) 0.0419(5) 0.040(2) Uani 1 1 d . . . . .
H22A H 0.733790 0.572448 0.048277 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4240(4) 0.4215(4) 0.0754(5) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.436298 0.467136 0.095585 0.073 Uiso 1 1 calc R U . . .
H23B H 0.377896 0.410158 0.081297 0.073 Uiso 1 1 calc R U . . .
H23C H 0.423773 0.419267 0.018740 0.073 Uiso 1 1 calc R U . . .
C23A C 0.9438(5) 0.6061(5) -0.0281(6) 0.063(3) Uani 1 1 d . . . . .
H23D H 0.984385 0.614408 -0.048495 0.094 Uiso 1 1 calc R U . . .
H23E H 0.910704 0.577829 -0.066080 0.094 Uiso 1 1 calc R U . . .
H23F H 0.958267 0.583206 0.023820 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7859(4) 0.7241(3) 0.2808(4) 0.0285(18) Uani 1 1 d . . . . .
C24A C 0.7136(4) 0.4737(4) 0.3542(5) 0.0344(19) Uani 1 1 d . . . . .
C25 C 0.7907(4) 0.7941(4) 0.2914(4) 0.0354(19) Uani 1 1 d . . . . .
H25 H 0.827231 0.818516 0.278809 0.042 Uiso 1 1 calc R U . . .
C25A C 0.7232(4) 0.4134(4) 0.3931(4) 0.0352(19) Uani 1 1 d . . . . .
H25A H 0.684643 0.385146 0.391600 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7417(4) 0.8265(4) 0.3204(5) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.743071 0.873947 0.326793 0.049 Uiso 1 1 calc R U . . .
C26A C 0.7895(5) 0.3931(4) 0.4351(5) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.797026 0.351028 0.462011 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6915(5) 0.7897(4) 0.3396(5) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.656909 0.811811 0.358794 0.054 Uiso 1 1 calc R U . . .
C27A C 0.8437(4) 0.4362(4) 0.4362(5) 0.040(2) Uani 1 1 d . . . . .
H27A H 0.889583 0.423678 0.463488 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6894(4) 0.7198(4) 0.3317(5) 0.0352(19) Uani 1 1 d . . . . .
C28A C 0.8312(4) 0.4987(4) 0.3969(4) 0.0341(19) Uani 1 1 d . . . . .
C29A C 0.8898(4) 0.5461(4) 0.4041(4) 0.0310(18) Uani 1 1 d . . . . .
C30A C 0.9542(4) 0.5246(4) 0.3963(5) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.961650 0.478346 0.387668 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5250(3) 0.6703(6) 0.3862(8) 0.054(2) Uani 0.66(2) 1 d DG U P A 1
H31 H 0.477915 0.683901 0.374906 0.065 Uiso 0.66(2) 1 calc R U P A 1
C32 C 0.5490(5) 0.6187(7) 0.4406(9) 0.056(2) Uani 0.66(2) 1 d DG U P A 1
C33 C 0.6179(5) 0.5988(5) 0.4572(7) 0.054(2) Uani 0.66(2) 1 d DG U P A 1
H33 H 0.634364 0.563550 0.494361 0.065 Uiso 0.66(2) 1 calc R U P A 1
C34 C 0.6628(3) 0.6304(3) 0.4194(4) 0.0484(17) Uani 1 1 d DG U . . .
H34 H 0.709827 0.616793 0.430732 0.058 Uiso 0.66(2) 1 calc R U P A 1
H34A H 0.709047 0.614346 0.435019 0.058 Uiso 0.34(2) 1 calc R U P A 2
C29 C 0.6387(3) 0.6820(3) 0.3650(4) 0.0452(17) Uani 1 1 d G U . . .
C30 C 0.5698(3) 0.7019(3) 0.3484(4) 0.0491(18) Uani 1 1 d DG U . . .
H30 H 0.553378 0.737145 0.311275 0.059 Uiso 0.66(2) 1 calc R U P A 1
H30B H 0.559169 0.738370 0.311811 0.059 Uiso 0.34(2) 1 calc R U P A 2
C31A C 1.0071(4) 0.5702(4) 0.4012(5) 0.043(2) Uani 1 1 d . . . . .
H31A H 1.049544 0.555319 0.392173 0.052 Uiso 1 1 calc R U . . .
C31B C 0.5152(13) 0.6806(15) 0.373(2) 0.054(2) Uani 0.34(2) 1 d D U P A 2
H31B H 0.469711 0.698548 0.356504 0.065 Uiso 0.34(2) 1 calc R U P A 2
C32A C 0.9996(4) 0.6370(4) 0.4189(5) 0.038(2) Uani 1 1 d . . . . .
C32B C 0.5360(14) 0.6283(18) 0.427(2) 0.057(2) Uani 0.34(2) 1 d D U P A 2
C33A C 0.9375(4) 0.6595(4) 0.4290(5) 0.038(2) Uani 1 1 d . . . . .
H33A H 0.931728 0.705325 0.441336 0.045 Uiso 1 1 calc R U . . .
C33B C 0.6039(12) 0.6043(16) 0.449(2) 0.054(2) Uani 0.34(2) 1 d D U P A 2
H33B H 0.613635 0.568417 0.486863 0.065 Uiso 0.34(2) 1 calc R U P A 2
C34A C 0.8830(4) 0.6137(4) 0.4209(4) 0.0359(19) Uani 1 1 d . . . . .
H34B H 0.839811 0.629394 0.427000 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4405(10) 0.5963(12) 0.4712(13) 0.084(4) Uani 0.66(2) 1 d D U P A 1
H35A H 0.416096 0.601317 0.414515 0.126 Uiso 0.66(2) 1 calc R U P A 1
H35B H 0.438271 0.638710 0.499334 0.126 Uiso 0.66(2) 1 calc R U P A 1
H35C H 0.418681 0.560584 0.495073 0.126 Uiso 0.66(2) 1 calc R U P A 1
C35A C 1.0487(5) 0.7467(4) 0.4324(5) 0.051(2) Uani 1 1 d . . . . .
H35D H 1.091528 0.769871 0.430926 0.076 Uiso 1 1 calc R U . . .
H35E H 1.038432 0.755222 0.483975 0.076 Uiso 1 1 calc R U . . .
H35F H 1.010458 0.763283 0.388887 0.076 Uiso 1 1 calc R U . . .
C35B C 0.4206(15) 0.633(2) 0.453(2) 0.075(6) Uani 0.34(2) 1 d D U P A 2
H35G H 0.397949 0.634393 0.395018 0.113 Uiso 0.34(2) 1 calc R U P A 2
H35H H 0.424989 0.679250 0.473825 0.113 Uiso 0.34(2) 1 calc R U P A 2
H35I H 0.392722 0.606492 0.480081 0.113 Uiso 0.34(2) 1 calc R U P A 2
S1 S 0.35770(12) 0.73128(12) 0.13299(15) 0.0534(7) Uani 1 1 d . U . . .
F1 F 0.2821(8) 0.6609(11) 0.0090(11) 0.103(4) Uani 0.536(13) 1 d . U P B 1
F1A F 0.2945(9) 0.6300(10) 0.0558(13) 0.113(4) Uani 0.464(13) 1 d . U P B 2
F2 F 0.2996(8) 0.7678(10) -0.0141(8) 0.101(4) Uani 0.536(13) 1 d . U P B 1
F2A F 0.2849(11) 0.7186(14) -0.0154(11) 0.106(4) Uani 0.464(13) 1 d . U P B 2
F3 F 0.3801(9) 0.6997(9) -0.0084(10) 0.100(4) Uani 0.536(13) 1 d . U P B 1
F3A F 0.3830(11) 0.6646(11) 0.0177(12) 0.110(4) Uani 0.464(13) 1 d . U P B 2
O3A O 0.3958(15) 0.7911(13) 0.1104(17) 0.064(5) Uani 0.464(13) 1 d . U P B 2
O7 O 0.2966(17) 0.746(2) 0.159(2) 0.055(4) Uani 0.536(13) 1 d . U P B 1
O8 O 0.3879(11) 0.6686(8) 0.1641(11) 0.064(4) Uani 0.536(13) 1 d . U P B 1
O9 O 0.4076(13) 0.7828(11) 0.1344(13) 0.055(4) Uani 0.536(13) 1 d . U P B 1
O10 O 0.4000(13) 0.6852(10) 0.1962(11) 0.062(5) Uani 0.464(13) 1 d . U P B 2
O11 O 0.293(2) 0.756(2) 0.146(3) 0.055(5) Uani 0.464(13) 1 d . U P B 2
C43 C 0.3267(16) 0.7162(15) 0.0211(17) 0.085(3) Uani 0.536(13) 1 d . U P B 1
C55 C 0.3289(17) 0.6862(17) 0.0472(18) 0.084(3) Uani 0.464(13) 1 d . U P B 2
S2 S 0.89752(11) 0.55754(10) 0.74819(13) 0.0407(6) Uani 1 1 d . . . . .
F4 F 0.8241(3) 0.6229(2) 0.6228(3) 0.0613(14) Uani 1 1 d . . . . .
F5 F 0.8262(3) 0.5155(3) 0.6066(3) 0.0692(16) Uani 1 1 d . . . . .
F6 F 0.9160(3) 0.5758(2) 0.6048(3) 0.0592(14) Uani 1 1 d . . . . .
O4 O 0.8356(3) 0.5517(3) 0.7759(3) 0.0491(15) Uani 1 1 d . . . . .
O5 O 0.9370(3) 0.6182(3) 0.7711(3) 0.0483(15) Uani 1 1 d . . . . .
O6 O 0.9392(3) 0.4977(3) 0.7558(3) 0.0487(15) Uani 1 1 d . . . . .
C56 C 0.8637(5) 0.5675(4) 0.6397(6) 0.047(2) Uani 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
Ni1 N1 2.282(6) . ?
Ni1 N2 1.967(6) . ?
Ni1 N3 2.242(6) . ?
Ni1 N5 1.972(6) . ?
Ni1 N4 2.218(6) . ?
Ni1 N6 2.253(6) . ?
O1 C32 1.391(10) . ?
O1 C35 1.376(18) . ?
O1A C20A 1.363(9) . ?
O1A C23A 1.456(10) . ?
O1B C32B 1.399(18) . ?
O1B C35B 1.42(2) . ?
O2 C20 1.374(10) . ?
O2 C23 1.418(9) . ?
O2A C32A 1.375(9) . ?
O2A C35A 1.420(9) . ?
N1 C12 1.363(10) . ?
N1 C16 1.352(9) . ?
N2 C9 1.329(9) . ?
N2 C11 1.338(9) . ?
N3 C24 1.355(9) . ?
N3 C28 1.367(9) . ?
N5 C9A 1.379(9) . ?
N5 C11A 1.329(9) . ?
N4 C24A 1.373(9) . ?
N4 C28A 1.347(9) . ?
N6 C12A 1.367(9) . ?
N6 C16A 1.354(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(12) . ?
C1 C6 1.373(12) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.370(13) . ?
C1A C6A 1.372(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.380(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.403(11) . ?
C4 C5 1.407(10) . ?
C4 C7 1.484(10) . ?
C4A C5A 1.394(11) . ?
C4A C7A 1.490(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.397(12) . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.407(10) . ?
C7 C10 1.399(10) . ?
C7A C8A 1.422(10) . ?
C7A C10A 1.396(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.367(10) . ?
C9 C12 1.490(10) . ?
C9A C12A 1.463(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.379(10) . ?
C11 C24 1.484(10) . ?
C11A C24A 1.484(10) . ?
C12 C13 1.396(11) . ?
C12A C13A 1.381(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(10) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.376(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(11) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.380(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.389(10) . ?
C16 C17 1.480(10) . ?
C16A C17A 1.505(11) . ?
C17 C18 1.405(10) . ?
C17 C22 1.377(10) . ?
C17A C18A 1.397(10) . ?
C17A C22A 1.383(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(11) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.363(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(11) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.401(11) . ?
C20 C21 1.395(11) . ?
C20A C21A 1.392(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.382(11) . ?
C22 H22 0.9500 . ?
C22A H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C25 1.404(10) . ?
C24A C25A 1.365(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(10) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.395(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.353(11) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.379(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.408(10) . ?
C28 C29 1.493(9) . ?
C28A C29A 1.485(11) . ?
C29A C30A 1.396(11) . ?
C29A C34A 1.391(10) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.379(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C31 C30 1.3900 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 H34A 0.9500 . ?
C34 C29 1.3900 . ?
C34 C33B 1.496(16) . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 H30B 0.9500 . ?
C30 C31B 1.340(16) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.381(11) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.385(18) . ?
C32A C33A 1.373(11) . ?
C32B C33B 1.396(18) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.400(10) . ?
C33B H33B 0.9500 . ?
C34A H34B 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
S1 O3A 1.52(2) . ?
S1 O7 1.44(3) . ?
S1 O8 1.428(16) . ?
S1 O9 1.43(2) . ?
S1 O10 1.506(18) . ?
S1 O11 1.45(3) . ?
S1 C43 1.89(3) . ?
S1 C55 1.70(3) . ?
F1 C43 1.40(3) . ?
F1A C55 1.34(4) . ?
F2 C43 1.24(3) . ?
F2A C55 1.37(3) . ?
F3 C43 1.34(3) . ?
F3A C55 1.38(3) . ?
S2 O4 1.445(6) . ?
S2 O5 1.439(6) . ?
S2 O6 1.440(5) . ?
S2 C56 1.831(10) . ?
F4 C56 1.344(9) . ?
F5 C56 1.318(9) . ?
F6 C56 1.347(9) . ?

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 Ni1 N1 77.4(2) . . ?
N2 Ni1 N3 78.0(2) . . ?
N2 Ni1 N5 177.8(3) . . ?
N2 Ni1 N4 104.8(2) . . ?
N2 Ni1 N6 100.7(2) . . ?
N3 Ni1 N1 155.3(2) . . ?
N3 Ni1 N6 82.5(2) . . ?
N5 Ni1 N1 103.7(2) . . ?
N5 Ni1 N3 101.0(2) . . ?
N5 Ni1 N4 77.3(2) . . ?
N5 Ni1 N6 77.2(2) . . ?
N4 Ni1 N1 80.5(2) . . ?
N4 Ni1 N3 104.1(2) . . ?
N4 Ni1 N6 154.5(2) . . ?
N6 Ni1 N1 103.9(2) . . ?
C35 O1 C32 120.8(11) . . ?
C20A O1A C23A 117.3(7) . . ?
C32B O1B C35B 122(2) . . ?
C20 O2 C23 117.1(6) . . ?
C32A O2A C35A 116.7(6) . . ?
C12 N1 Ni1 107.3(5) . . ?
C16 N1 Ni1 130.7(5) . . ?
C16 N1 C12 118.4(6) . . ?
C9 N2 Ni1 120.8(5) . . ?
C9 N2 C11 119.8(6) . . ?
C11 N2 Ni1 119.4(5) . . ?
C24 N3 Ni1 109.0(5) . . ?
C24 N3 C28 117.0(6) . . ?
C28 N3 Ni1 132.0(5) . . ?
C9A N5 Ni1 119.5(5) . . ?
C11A N5 Ni1 120.4(5) . . ?
C11A N5 C9A 120.2(7) . . ?
C24A N4 Ni1 109.0(5) . . ?
C28A N4 Ni1 129.8(5) . . ?
C28A N4 C24A 117.7(7) . . ?
C12A N6 Ni1 107.6(5) . . ?
C16A N6 Ni1 132.3(5) . . ?
C16A N6 C12A 116.0(6) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.4(9) . . ?
C2A C1A H1A 119.1 . . ?
C2A C1A C6A 121.8(9) . . ?
C6A C1A H1A 119.1 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(9) . . ?
C3 C2 H2 119.2 . . ?
C1A C2A H2A 120.3 . . ?
C1A C2A C3A 119.4(9) . . ?
C3A C2A H2A 120.3 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.5(9) . . ?
C4A C3A H3A 119.7 . . ?
C3 C4 C5 118.2(8) . . ?
C3 C4 C7 121.5(7) . . ?
C5 C4 C7 120.3(7) . . ?
C3A C4A C7A 120.1(8) . . ?
C5A C4A C3A 119.0(8) . . ?
C5A C4A C7A 120.9(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 H5 119.1 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 119.9(8) . . ?
C6A C5A H5A 120.0 . . ?
C1 C6 C5 119.7(8) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C1A C6A C5A 119.3(9) . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C8 C7 C4 119.9(7) . . ?
C10 C7 C4 121.5(6) . . ?
C10 C7 C8 118.6(7) . . ?
C8A C7A C4A 120.9(7) . . ?
C10A C7A C4A 121.3(7) . . ?
C10A C7A C8A 117.8(7) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(7) . . ?
C9 C8 H8 120.9 . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A C7A 120.5(7) . . ?
C9A C8A H8A 119.8 . . ?
N2 C9 C8 122.9(7) . . ?
N2 C9 C12 115.1(7) . . ?
C8 C9 C12 122.0(7) . . ?
N5 C9A C12A 113.9(7) . . ?
C8A C9A N5 119.9(7) . . ?
C8A C9A C12A 126.2(7) . . ?
C7 C10 H10 120.5 . . ?
C7 C10 C11 118.9(6) . . ?
C11 C10 H10 120.5 . . ?
C7A C10A H10A 120.5 . . ?
C11A C10A C7A 118.9(7) . . ?
C11A C10A H10A 120.5 . . ?
N2 C11 C10 121.3(7) . . ?
N2 C11 C24 115.7(6) . . ?
C10 C11 C24 123.0(6) . . ?
N5 C11A C10A 122.7(7) . . ?
N5 C11A C24A 114.5(7) . . ?
C10A C11A C24A 122.7(7) . . ?
N1 C12 C9 115.8(7) . . ?
N1 C12 C13 122.4(7) . . ?
C13 C12 C9 121.7(7) . . ?
N6 C12A C9A 116.1(7) . . ?
N6 C12A C13A 123.1(7) . . ?
C13A C12A C9A 120.8(7) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(8) . . ?
C14 C13 H13 120.5 . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A C12A 119.3(8) . . ?
C14A C13A H13A 120.3 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 H14 120.8 . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.1(7) . . ?
C15A C14A H14A 120.4 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(7) . . ?
C16 C15 H15 119.5 . . ?
C14A C15A H15A 120.7 . . ?
C14A C15A C16A 118.6(8) . . ?
C16A C15A H15A 120.7 . . ?
N1 C16 C15 120.6(7) . . ?
N1 C16 C17 118.7(6) . . ?
C15 C16 C17 120.8(7) . . ?
N6 C16A C15A 123.7(7) . . ?
N6 C16A C17A 116.9(7) . . ?
C15A C16A C17A 119.3(7) . . ?
C18 C17 C16 119.7(7) . . ?
C22 C17 C16 120.6(7) . . ?
C22 C17 C18 119.6(7) . . ?
C18A C17A C16A 121.1(7) . . ?
C22A C17A C16A 121.4(7) . . ?
C22A C17A C18A 117.4(7) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 H18 120.7 . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A C17A 122.0(8) . . ?
C19A C18A H18A 119.0 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(7) . . ?
C20 C19 H19 119.2 . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.7(7) . . ?
C20A C19A H19A 120.1 . . ?
O2 C20 C19 117.0(7) . . ?
O2 C20 C21 123.8(7) . . ?
C19 C20 C21 119.1(8) . . ?
O1A C20A C19A 115.7(7) . . ?
O1A C20A C21A 124.9(8) . . ?
C21A C20A C19A 119.3(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
C20A C21A H21A 120.3 . . ?
C22A C21A C20A 119.4(8) . . ?
C22A C21A H21A 120.3 . . ?
C17 C22 C21 121.2(7) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C17A C22A H22A 119.0 . . ?
C21A C22A C17A 122.0(7) . . ?
C21A C22A H22A 119.0 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1A C23A H23D 109.5 . . ?
O1A C23A H23E 109.5 . . ?
O1A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N3 C24 C11 115.6(6) . . ?
N3 C24 C25 122.9(7) . . ?
C25 C24 C11 121.4(7) . . ?
N4 C24A C11A 114.5(6) . . ?
C25A C24A N4 122.5(7) . . ?
C25A C24A C11A 123.0(7) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 H25 120.5 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.3(8) . . ?
C26A C25A H25A 119.9 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 H26 120.6 . . ?
C25A C26A H26A 121.2 . . ?
C27A C26A C25A 117.6(8) . . ?
C27A C26A H26A 121.2 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
C26A C27A H27A 119.9 . . ?
C26A C27A C28A 120.3(8) . . ?
C28A C27A H27A 119.9 . . ?
N3 C28 C27 120.9(7) . . ?
N3 C28 C29 120.7(6) . . ?
C27 C28 C29 118.0(7) . . ?
N4 C28A C27A 121.4(8) . . ?
N4 C28A C29A 119.6(7) . . ?
C27A C28A C29A 119.0(7) . . ?
C30A C29A C28A 121.7(7) . . ?
C34A C29A C28A 120.9(7) . . ?
C34A C29A C30A 117.4(7) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A C29A 120.2(7) . . ?
C31A C30A H30A 119.9 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 O1 125.6(6) . . ?
C33 C32 O1 114.3(6) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 C33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C29 C34 H34A 125.5 . . ?
C29 C34 C33B 109.0(12) . . ?
C33B C34 H34A 125.5 . . ?
C34 C29 C28 118.8(5) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 C28 120.9(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 H30B 113.2 . . ?
C31B C30 C29 133.7(13) . . ?
C31B C30 H30B 113.2 . . ?
C30A C31A H31A 119.3 . . ?
C30A C31A C32A 121.4(8) . . ?
C32A C31A H31A 119.3 . . ?
C30 C31B H31B 125.6 . . ?
C30 C31B C32B 109(2) . . ?
C32B C31B H31B 125.6 . . ?
O2A C32A C31A 115.2(7) . . ?
C33A C32A O2A 125.1(7) . . ?
C33A C32A C31A 119.7(8) . . ?
C31B C32B O1B 116.8(16) . . ?
C31B C32B C33B 123(2) . . ?
C33B C32B O1B 119.8(16) . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 118.8(8) . . ?
C34A C33A H33A 120.6 . . ?
C34 C33B H33B 117.3 . . ?
C32B C33B C34 125(2) . . ?
C32B C33B H33B 117.3 . . ?
C29A C34A C33A 122.3(8) . . ?
C29A C34A H34B 118.9 . . ?
C33A C34A H34B 118.9 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2A C35A H35D 109.5 . . ?
O2A C35A H35E 109.5 . . ?
O2A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O1B C35B H35G 109.5 . . ?
O1B C35B H35H 109.5 . . ?
O1B C35B H35I 109.5 . . ?
H35G C35B H35H 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
O3A S1 C55 105.6(16) . . ?
O7 S1 C43 106(2) . . ?
O8 S1 O7 111.5(16) . . ?
O8 S1 C43 103.9(11) . . ?
O9 S1 O7 120(2) . . ?
O9 S1 O8 113.3(12) . . ?
O9 S1 C43 99.9(13) . . ?
O10 S1 O3A 116.0(13) . . ?
O10 S1 C55 108.0(12) . . ?
O11 S1 O3A 108(2) . . ?
O11 S1 O10 116.5(18) . . ?
O11 S1 C55 102(2) . . ?
F1 C43 S1 107.6(19) . . ?
F2 C43 S1 110.7(19) . . ?
F2 C43 F1 113(3) . . ?
F2 C43 F3 108(2) . . ?
F3 C43 S1 110(2) . . ?
F3 C43 F1 107(2) . . ?
F1A C55 S1 114(2) . . ?
F1A C55 F2A 104(3) . . ?
F1A C55 F3A 105(2) . . ?
F2A C55 S1 116(2) . . ?
F2A C55 F3A 105(2) . . ?
F3A C55 S1 111(2) . . ?
O4 S2 C56 103.2(4) . . ?
O5 S2 O4 115.6(3) . . ?
O5 S2 O6 113.9(3) . . ?
O5 S2 C56 102.8(4) . . ?
O6 S2 O4 115.4(3) . . ?
O6 S2 C56 103.5(4) . . ?
F4 C56 S2 110.5(6) . . ?
F4 C56 F6 106.5(7) . . ?
F5 C56 S2 112.1(6) . . ?
F5 C56 F4 108.3(8) . . ?
F5 C56 F6 108.9(7) . . ?
F6 C56 S2 110.4(6) . . ?

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
Ni1 N1 C12 C9 -20.7(7) . . . . ?
Ni1 N1 C12 C13 156.2(6) . . . . ?
Ni1 N1 C16 C15 -150.9(6) . . . . ?
Ni1 N1 C16 C17 30.5(10) . . . . ?
Ni1 N2 C9 C8 179.1(5) . . . . ?
Ni1 N2 C9 C12 -0.3(8) . . . . ?
Ni1 N2 C11 C10 -175.4(5) . . . . ?
Ni1 N2 C11 C24 3.1(8) . . . . ?
Ni1 N3 C24 C11 -15.7(7) . . . . ?
Ni1 N3 C24 C25 167.4(6) . . . . ?
Ni1 N3 C28 C27 -160.6(6) . . . . ?
Ni1 N3 C28 C29 25.6(10) . . . . ?
Ni1 N5 C9A C8A -177.5(5) . . . . ?
Ni1 N5 C9A C12A 4.2(8) . . . . ?
Ni1 N5 C11A C10A 179.6(5) . . . . ?
Ni1 N5 C11A C24A 2.1(8) . . . . ?
Ni1 N4 C24A C11A -21.8(7) . . . . ?
Ni1 N4 C24A C25A 157.3(6) . . . . ?
Ni1 N4 C28A C27A -151.0(6) . . . . ?
Ni1 N4 C28A C29A 29.2(10) . . . . ?
Ni1 N6 C12A C9A -25.0(7) . . . . ?
Ni1 N6 C12A C13A 156.0(6) . . . . ?
Ni1 N6 C16A C15A -149.2(6) . . . . ?
Ni1 N6 C16A C17A 33.7(9) . . . . ?
O1 C32 C33 C34 175.7(15) . . . . ?
O1A C20A C21A C22A 177.6(7) . . . . ?
O1B C32B C33B C34 -173(4) . . . . ?
O2 C20 C21 C22 175.4(7) . . . . ?
O2A C32A C33A C34A 178.1(7) . . . . ?
N1 C12 C13 C14 1.6(12) . . . . ?
N1 C16 C17 C18 -139.9(7) . . . . ?
N1 C16 C17 C22 43.6(10) . . . . ?
N2 C9 C12 N1 16.0(9) . . . . ?
N2 C9 C12 C13 -160.9(7) . . . . ?
N2 C11 C24 N3 9.8(9) . . . . ?
N2 C11 C24 C25 -173.2(7) . . . . ?
N3 C24 C25 C26 -3.1(11) . . . . ?
N3 C28 C29 C34 48.7(9) . . . . ?
N3 C28 C29 C30 -137.6(7) . . . . ?
N5 C9A C12A N6 16.1(9) . . . . ?
N5 C9A C12A C13A -164.8(7) . . . . ?
N5 C11A C24A N4 14.8(9) . . . . ?
N5 C11A C24A C25A -164.3(7) . . . . ?
N4 C24A C25A C26A 0.8(12) . . . . ?
N4 C28A C29A C30A -135.7(8) . . . . ?
N4 C28A C29A C34A 45.9(10) . . . . ?
N6 C12A C13A C14A 0.6(11) . . . . ?
N6 C16A C17A C18A -138.4(7) . . . . ?
N6 C16A C17A C22A 46.0(10) . . . . ?
C1 C2 C3 C4 0.2(15) . . . . ?
C1A C2A C3A C4A -0.2(13) . . . . ?
C2 C1 C6 C5 0.6(14) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C2 C3 C4 C7 179.3(8) . . . . ?
C2A C1A C6A C5A 0.2(15) . . . . ?
C2A C3A C4A C5A -1.0(12) . . . . ?
C2A C3A C4A C7A 176.3(7) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
C3 C4 C7 C8 -35.9(11) . . . . ?
C3 C4 C7 C10 146.1(8) . . . . ?
C3A C4A C5A C6A 1.8(12) . . . . ?
C3A C4A C7A C8A 156.2(7) . . . . ?
C3A C4A C7A C10A -24.4(11) . . . . ?
C4 C5 C6 C1 -1.0(13) . . . . ?
C4 C7 C8 C9 -176.5(7) . . . . ?
C4 C7 C10 C11 179.9(7) . . . . ?
C4A C5A C6A C1A -1.4(14) . . . . ?
C4A C7A C8A C9A 179.3(7) . . . . ?
C4A C7A C10A C11A -177.2(6) . . . . ?
C5 C4 C7 C8 143.9(8) . . . . ?
C5 C4 C7 C10 -34.1(11) . . . . ?
C5A C4A C7A C8A -26.5(11) . . . . ?
C5A C4A C7A C10A 152.9(8) . . . . ?
C6 C1 C2 C3 -0.2(15) . . . . ?
C6A C1A C2A C3A 0.7(15) . . . . ?
C7 C4 C5 C6 -178.8(7) . . . . ?
C7 C8 C9 N2 -1.5(11) . . . . ?
C7 C8 C9 C12 177.9(6) . . . . ?
C7 C10 C11 N2 -5.7(11) . . . . ?
C7 C10 C11 C24 175.9(6) . . . . ?
C7A C4A C5A C6A -175.5(7) . . . . ?
C7A C8A C9A N5 -1.8(10) . . . . ?
C7A C8A C9A C12A 176.4(7) . . . . ?
C7A C10A C11A N5 -2.4(10) . . . . ?
C7A C10A C11A C24A 174.9(6) . . . . ?
C8 C7 C10 C11 1.8(10) . . . . ?
C8 C9 C12 N1 -163.4(7) . . . . ?
C8 C9 C12 C13 19.7(11) . . . . ?
C8A C7A C10A C11A 2.2(10) . . . . ?
C8A C9A C12A N6 -162.2(7) . . . . ?
C8A C9A C12A C13A 16.9(11) . . . . ?
C9 N2 C11 C10 6.0(10) . . . . ?
C9 N2 C11 C24 -175.5(6) . . . . ?
C9 C12 C13 C14 178.3(7) . . . . ?
C9A N5 C11A C10A 0.5(10) . . . . ?
C9A N5 C11A C24A -177.0(6) . . . . ?
C9A C12A C13A C14A -178.4(7) . . . . ?
C10 C7 C8 C9 1.6(10) . . . . ?
C10 C11 C24 N3 -171.7(6) . . . . ?
C10 C11 C24 C25 5.3(11) . . . . ?
C10A C7A C8A C9A -0.2(10) . . . . ?
C10A C11A C24A N4 -162.7(7) . . . . ?
C10A C11A C24A C25A 18.2(11) . . . . ?
C11 N2 C9 C8 -2.3(10) . . . . ?
C11 N2 C9 C12 178.3(6) . . . . ?
C11 C24 C25 C26 -179.8(7) . . . . ?
C11A N5 C9A C8A 1.6(10) . . . . ?
C11A N5 C9A C12A -176.7(6) . . . . ?
C11A C24A C25A C26A 179.8(7) . . . . ?
C12 N1 C16 C15 4.9(11) . . . . ?
C12 N1 C16 C17 -173.8(7) . . . . ?
C12 C13 C14 C15 1.6(12) . . . . ?
C12A N6 C16A C15A 4.7(10) . . . . ?
C12A N6 C16A C17A -172.3(6) . . . . ?
C12A C13A C14A C15A 2.6(12) . . . . ?
C13 C14 C15 C16 -1.5(12) . . . . ?
C13A C14A C15A C16A -2.0(12) . . . . ?
C14 C15 C16 N1 -1.8(12) . . . . ?
C14 C15 C16 C17 176.8(7) . . . . ?
C14A C15A C16A N6 -1.8(12) . . . . ?
C14A C15A C16A C17A 175.2(7) . . . . ?
C15 C16 C17 C18 41.5(11) . . . . ?
C15 C16 C17 C22 -135.1(8) . . . . ?
C15A C16A C17A C18A 44.4(11) . . . . ?
C15A C16A C17A C22A -131.2(8) . . . . ?
C16 N1 C12 C9 178.3(6) . . . . ?
C16 N1 C12 C13 -4.8(11) . . . . ?
C16 C17 C18 C19 179.9(7) . . . . ?
C16 C17 C22 C21 178.8(7) . . . . ?
C16A N6 C12A C9A 175.0(6) . . . . ?
C16A N6 C12A C13A -4.1(10) . . . . ?
C16A C17A C18A C19A -178.7(7) . . . . ?
C16A C17A C22A C21A 177.0(7) . . . . ?
C17 C18 C19 C20 1.8(12) . . . . ?
C17A C18A C19A C20A 1.7(12) . . . . ?
C18 C17 C22 C21 2.2(11) . . . . ?
C18 C19 C20 O2 -176.9(7) . . . . ?
C18 C19 C20 C21 1.2(12) . . . . ?
C18A C17A C22A C21A 1.3(12) . . . . ?
C18A C19A C20A O1A -179.2(7) . . . . ?
C18A C19A C20A C21A 1.3(12) . . . . ?
C19 C20 C21 C22 -2.5(12) . . . . ?
C19A C20A C21A C22A -2.9(12) . . . . ?
C20 C21 C22 C17 0.8(11) . . . . ?
C20A C21A C22A C17A 1.6(12) . . . . ?
C22 C17 C18 C19 -3.5(11) . . . . ?
C22A C17A C18A C19A -3.0(12) . . . . ?
C23 O2 C20 C19 174.6(7) . . . . ?
C23 O2 C20 C21 -3.4(11) . . . . ?
C23A O1A C20A C19A 172.9(7) . . . . ?
C23A O1A C20A C21A -7.6(12) . . . . ?
C24 N3 C28 C27 1.2(10) . . . . ?
C24 N3 C28 C29 -172.6(6) . . . . ?
C24 C25 C26 C27 1.7(12) . . . . ?
C24A N4 C28A C27A 5.5(11) . . . . ?
C24A N4 C28A C29A -174.3(7) . . . . ?
C24A C25A C26A C27A 0.7(12) . . . . ?
C25 C26 C27 C28 1.0(13) . . . . ?
C25A C26A C27A C28A 1.0(12) . . . . ?
C26 C27 C28 N3 -2.6(12) . . . . ?
C26 C27 C28 C29 171.3(7) . . . . ?
C26A C27A C28A N4 -4.2(12) . . . . ?
C26A C27A C28A C29A 175.6(7) . . . . ?
C27 C28 C29 C34 -125.2(7) . . . . ?
C27 C28 C29 C30 48.5(9) . . . . ?
C27A C28A C29A C30A 44.5(11) . . . . ?
C27A C28A C29A C34A -133.9(8) . . . . ?
C28 N3 C24 C11 178.5(6) . . . . ?
C28 N3 C24 C25 1.6(10) . . . . ?
C28 C29 C30 C31 -173.6(9) . . . . ?
C28 C29 C30 C31B -175(2) . . . . ?
C28A N4 C24A C11A 177.0(6) . . . . ?
C28A N4 C24A C25A -3.9(11) . . . . ?
C28A C29A C30A C31A 178.3(7) . . . . ?
C28A C29A C34A C33A 179.2(7) . . . . ?
C29A C30A C31A C32A 4.3(12) . . . . ?
C30A C29A C34A C33A 0.7(11) . . . . ?
C30A C31A C32A O2A 179.1(7) . . . . ?
C30A C31A C32A C33A -2.5(12) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C33 C34 C29 C28 173.8(8) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C34 C29 C30 C31B -2(3) . . . . ?
C29 C34 C33B C32B 0(3) . . . . ?
C29 C30 C31B C32B 1(3) . . . . ?
C30 C31 C32 O1 -175.2(16) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31B C32B O1B 174(3) . . . . ?
C30 C31B C32B C33B 0(4) . . . . ?
C31A C32A C33A C34A -0.2(12) . . . . ?
C31B C32B C33B C34 0(4) . . . . ?
C32A C33A C34A C29A 1.0(11) . . . . ?
C33B C34 C29 C28 175.2(16) . . . . ?
C33B C34 C29 C30 1(2) . . . . ?
C34A C29A C30A C31A -3.3(11) . . . . ?
C35 O1 C32 C31 -9(2) . . . . ?
C35 O1 C32 C33 175.9(12) . . . . ?
C35A O2A C32A C31A 173.4(7) . . . . ?
C35A O2A C32A C33A -4.9(11) . . . . ?
C35B O1B C32B C31B -2(4) . . . . ?
C35B O1B C32B C33B 171(3) . . . . ?
O3A S1 C55 F1A 179(2) . . . . ?
O3A S1 C55 F2A -60(3) . . . . ?
O3A S1 C55 F3A 60(3) . . . . ?
O7 S1 C43 F1 -61(3) . . . . ?
O7 S1 C43 F2 63(3) . . . . ?
O7 S1 C43 F3 -178(2) . . . . ?
O8 S1 C43 F1 56(2) . . . . ?
O8 S1 C43 F2 -179(2) . . . . ?
O8 S1 C43 F3 -60(2) . . . . ?
O9 S1 C43 F1 174(2) . . . . ?
O9 S1 C43 F2 -62(2) . . . . ?
O9 S1 C43 F3 57(2) . . . . ?
O10 S1 C55 F1A 54(3) . . . . ?
O10 S1 C55 F2A 175(3) . . . . ?
O10 S1 C55 F3A -64(3) . . . . ?
O11 S1 C55 F1A -69(3) . . . . ?
O11 S1 C55 F2A 52(3) . . . . ?
O11 S1 C55 F3A 172(3) . . . . ?
O4 S2 C56 F4 60.6(7) . . . . ?
O4 S2 C56 F5 -60.4(7) . . . . ?
O4 S2 C56 F6 178.1(5) . . . . ?
O5 S2 C56 F4 -60.0(7) . . . . ?
O5 S2 C56 F5 179.0(6) . . . . ?
O5 S2 C56 F6 57.5(6) . . . . ?
O6 S2 C56 F4 -178.8(6) . . . . ?
O6 S2 C56 F5 60.2(7) . . . . ?
O6 S2 C56 F6 -61.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.200 0.598 0.183 156.2 14.6 '1 CH3OH'
2 0.200 0.902 0.683 156.2 14.4 '1 CH3OH'
3 0.800 0.098 0.317 156.2 14.5 '1 CH3OH'
4 0.800 0.402 0.817 156.2 14.3 '1 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.122
_oxdiff_exptl_absorpt_empirical_full_min 0.921
# start Validation Reply Form
_vrf_PLAT910_ld232-ni            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: alert may be caused by several diffraction data
sheltered by the beam stop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld232-mn-1
_database_code_depnum_ccdc_archive 'CCDC 2169764'
loop_
_audit_author_name
_audit_author_address
'Die Liu'
;Central South University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 Mn N6 O4, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C74 H54 F12 Mn N8 O12 S4'
_chemical_formula_weight         1658.43
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4958(5)
_cell_length_b                   20.9832(7)
_cell_length_c                   41.0349(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.595(3)
_cell_angle_gamma                90
_cell_volume                     14175.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    119.99(15)
_cell_measurement_reflns_used    13731
_cell_measurement_theta_min      3.1260
_cell_measurement_theta_max      29.6500
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6776
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            81943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.631
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      119.99(15)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20011
_reflns_number_total             33790
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2102
_refine_ls_number_reflns         33790
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+14.3991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S4-N15 = N15-S3A
 1.56 with sigma of 0.02
 S4-N15 = N15-S3
 1.56 with sigma of 0.02
 S4-S3
 2.761 with sigma of 0.04
 S4-S3A
 2.761 with sigma of 0.04
 F9-F7 \\sim F9-F8 \\sim F8-F7
 with sigma of 0.02
 F9-C066 \\sim F7-C066 \\sim F8-C066
 with sigma of 0.02
 F2-C063 \\sim F2A-C063
 with sigma of 0.02
 F3A-C063 \\sim F3-C063
 with sigma of 0.02
 F1A-C063 \\sim F1-C063
 with sigma of 0.02
 F2-F1 \\sim F3-F1 \\sim F3-F2
 with sigma of 0.02
 F2A-F1A \\sim F3A-F1A \\sim F3A-F2A
 with sigma of 0.02
 S3A-O15A \\sim S3A-O16A
 with sigma of 0.02
 F9A-F7A \\sim F9A-F8A \\sim F8A-F7A
 with sigma of 0.02
 S3-N15 \\sim S3A-N15
 with sigma of 0.02
 S3-O15 \\sim S3-O16
 with sigma of 0.02
 S3A-C0 \\sim S3-C066
 with sigma of 0.02
 F9-C066 \\sim F8-C066 \\sim F7-C066
 with sigma of 0.02
 F9A-C0 \\sim F7A-C0 \\sim F8A-C0
 with sigma of 0.02
 F8-F7 \\sim F9-F7 \\sim F9-F8
 with sigma of 0.02
3. Rigid bond restraints
 S6, C05W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
S3 \\sim F7 \\sim F8 \\sim F9 \\sim O15 \\sim O16 \\sim C066: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim C063: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S3 \\sim S3A \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim O15
\\sim O15A \\sim O16 \\sim O16A \\sim C0 \\sim C066: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3, F7, F8, F9, O15, O16, C066
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1, F2, F3, C063
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1A, F2A, F3A, C063
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3, F7, F8, F9, O15, O16, N15, C066
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3A, F7A, F8A, F9A, O15A, O16A, N15, C0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(S3A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(O15A)=Sof(O16A)=Sof(C0)=1-FVAR(2)
 Sof(S3)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O15)=Sof(O16)=Sof(C066)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C36A(H36A), C37(H37), C37A(H37A), C38(H38), C40(H40), C40A(H40A),
 C41(H41), C41A(H41A), C43(H43), C43A(H43A), C46(H46), C46A(H46A), C48(H48),
 C48A(H48A), C49(H49), C49A(H49A), C50(H50), C50A(H50A), C53(H53), C53A(H53A),
 C54(H54), C54A(H54A), C56(H56), C56A(H56A), C57(H57), C57A(H57A), C60(H60),
 C60A(H60A), C61(H61), C61A(H61A), C62(H62), C62A(H62A), C65(H65), C65A(H65A),
 C66(H66), C66A(H66A), C68(H68), C68A(H68A), C69(H69), C69A(H69A), C1(H1),
 C1A(H1A), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C5(H5), C5A(H5A), C6(H6),
 C6A(H6A), C8(H8), C8A(H8A), C11(H11), C11A(H11A), C13(H13), C13A(H13A),
 C14(H14), C14A(H14A), C15(H15), C15A(H15A), C18(H18), C18A(H18A), C19(H19),
 C19A(H19A), C21(H21), C21A(H21A), C22(H22), C22A(H22A), C25(H25), C25A(H25A),
 C26(H26), C26A(H26A), C27(H27), C27A(H27A), C30(H30), C30A(H30A), C31(H31),
 C31A(H31A), C33(H33), C33A(H33A), C34(H34), C34A(H34A)
7.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C58A(H58D,H58E,H58F), C70(H70A,H70B,H70C), C70A(H70D,
 H70E,H70F), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn01 Mn 0.39502(3) 0.90813(2) 0.62556(2) 0.01433(11) Uani 1 1 d . . . . .
O5 O 0.07429(16) 0.92617(15) 0.52213(7) 0.0411(7) Uani 1 1 d . . . . .
O6 O 0.44236(15) 1.09321(13) 0.50610(6) 0.0296(6) Uani 1 1 d . . . . .
O7 O 0.70651(15) 0.79255(12) 0.70768(6) 0.0286(6) Uani 1 1 d . . . . .
O8 O 0.34369(15) 0.85696(13) 0.77852(6) 0.0306(6) Uani 1 1 d . . . . .
N7 N 0.32794(15) 0.80671(13) 0.62970(6) 0.0181(6) Uani 1 1 d . . . . .
N8 N 0.43841(15) 0.86526(13) 0.67088(6) 0.0156(6) Uani 1 1 d . . . . .
N9 N 0.48569(15) 0.98035(13) 0.65052(6) 0.0160(6) Uani 1 1 d . . . . .
N10 N 0.30040(15) 0.98638(13) 0.63689(6) 0.0164(6) Uani 1 1 d . . . . .
N11 N 0.34728(15) 0.94320(12) 0.57950(6) 0.0143(5) Uani 1 1 d . . . . .
N12 N 0.46013(15) 0.85164(13) 0.58502(6) 0.0154(6) Uani 1 1 d . . . . .
C36 C 0.6001(2) 0.7244(2) 0.81698(10) 0.0363(10) Uani 1 1 d . . . . .
H36 H 0.623581 0.705310 0.836322 0.044 Uiso 1 1 calc R U . . .
C36A C 0.1643(3) 1.0438(2) 0.42829(10) 0.0397(11) Uani 1 1 d . . . . .
H36A H 0.136669 1.054533 0.408030 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5918(2) 0.6894(2) 0.78836(10) 0.0356(10) Uani 1 1 d . . . . .
H37 H 0.608834 0.646192 0.788153 0.043 Uiso 1 1 calc R U . . .
C37A C 0.2363(2) 1.0096(2) 0.42874(9) 0.0383(10) Uani 1 1 d . . . . .
H37A H 0.258764 0.997594 0.408894 0.046 Uiso 1 1 calc R U . . .
C38 C 0.5584(2) 0.71757(19) 0.75998(9) 0.0285(8) Uani 1 1 d . . . . .
H38 H 0.553224 0.693420 0.740381 0.034 Uiso 1 1 calc R U . . .
C38A C 0.2749(2) 0.9930(2) 0.45849(9) 0.0307(9) Uani 1 1 d . . . . .
H38A H 0.323(2) 0.972(2) 0.4596(10) 0.037 Uiso 1 1 d . U . . .
C39 C 0.5328(2) 0.78027(17) 0.75988(8) 0.0227(8) Uani 1 1 d . . . . .
C39A C 0.2434(2) 1.01015(17) 0.48785(8) 0.0223(8) Uani 1 1 d . . . . .
C40 C 0.5410(2) 0.81542(18) 0.78906(8) 0.0261(8) Uani 1 1 d . . . . .
H40 H 0.523784 0.858611 0.789377 0.031 Uiso 1 1 calc R U . . .
C40A C 0.1718(2) 1.04608(19) 0.48676(10) 0.0320(9) Uani 1 1 d . . . . .
H40A H 0.149793 1.059336 0.506506 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5743(2) 0.7870(2) 0.81753(9) 0.0340(9) Uani 1 1 d . . . . .
H41 H 0.579285 0.810640 0.837290 0.041 Uiso 1 1 calc R U . . .
C41A C 0.1329(2) 1.0624(2) 0.45705(10) 0.0395(11) Uani 1 1 d . . . . .
H41A H 0.084224 1.086645 0.456529 0.047 Uiso 1 1 calc R U . . .
C42 C 0.49744(19) 0.81076(17) 0.72958(8) 0.0195(7) Uani 1 1 d . . . . .
C42A C 0.28207(19) 0.98823(16) 0.51949(8) 0.0183(7) Uani 1 1 d . . . . .
C43 C 0.45125(19) 0.77521(17) 0.70637(8) 0.0205(7) Uani 1 1 d . . . . .
H43 H 0.440031 0.731542 0.710229 0.025 Uiso 1 1 calc R U . . .
C43A C 0.33154(19) 0.93400(17) 0.52148(8) 0.0196(7) Uani 1 1 d . . . . .
H43A H 0.343163 0.911616 0.502198 0.023 Uiso 1 1 calc R U . . .
C44 C 0.42188(19) 0.80434(16) 0.67758(8) 0.0177(7) Uani 1 1 d . . . . .
C44A C 0.36354(17) 0.91302(16) 0.55162(8) 0.0156(7) Uani 1 1 d . . . . .
C45 C 0.48309(18) 0.90051(16) 0.69289(8) 0.0169(7) Uani 1 1 d . . . . .
C45A C 0.30073(18) 0.99542(16) 0.57833(8) 0.0173(7) Uani 1 1 d . . . . .
C46 C 0.51226(19) 0.87448(16) 0.72274(8) 0.0181(7) Uani 1 1 d . . . . .
H46 H 0.542087 0.900236 0.738302 0.022 Uiso 1 1 calc R U . . .
C46A C 0.26805(18) 1.01995(16) 0.54872(8) 0.0178(7) Uani 1 1 d . . . . .
H46A H 0.236529 1.057863 0.548361 0.021 Uiso 1 1 calc R U . . .
C47 C 0.37077(19) 0.77017(16) 0.65189(8) 0.0194(7) Uani 1 1 d . . . . .
C47A C 0.41581(18) 0.85568(16) 0.55591(8) 0.0154(7) Uani 1 1 d . . . . .
C48 C 0.3692(2) 0.70427(17) 0.65111(9) 0.0234(8) Uani 1 1 d . . . . .
H48 H 0.399719 0.680211 0.667199 0.028 Uiso 1 1 calc R U . . .
C48A C 0.4178(2) 0.80849(16) 0.53222(8) 0.0200(7) Uani 1 1 d . . . . .
H48A H 0.387469 0.813038 0.511893 0.024 Uiso 1 1 calc R U . . .
C49 C 0.3228(2) 0.67402(18) 0.62672(9) 0.0277(8) Uani 1 1 d . . . . .
H49 H 0.321745 0.628821 0.625393 0.033 Uiso 1 1 calc R U . . .
C49A C 0.4646(2) 0.75480(17) 0.53876(8) 0.0241(8) Uani 1 1 d . . . . .
H49A H 0.464811 0.721045 0.523338 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2779(2) 0.71038(18) 0.60434(9) 0.0256(8) Uani 1 1 d . . . . .
H50 H 0.245250 0.690330 0.587424 0.031 Uiso 1 1 calc R U . . .
C50A C 0.5109(2) 0.75062(17) 0.56785(8) 0.0239(8) Uani 1 1 d . . . . .
H50A H 0.543635 0.714131 0.572558 0.029 Uiso 1 1 calc R U . . .
C51 C 0.28034(19) 0.77677(17) 0.60645(8) 0.0194(7) Uani 1 1 d . . . . .
C51A C 0.50918(18) 0.80060(16) 0.59038(8) 0.0171(7) Uani 1 1 d . . . . .
C52 C 0.22751(19) 0.81604(17) 0.58375(8) 0.0214(7) Uani 1 1 d . . . . .
C52A C 0.56313(18) 0.79942(16) 0.62068(8) 0.0182(7) Uani 1 1 d . . . . .
C53 C 0.2139(2) 0.79861(19) 0.55100(9) 0.0277(8) Uani 1 1 d . . . . .
H53 H 0.239613 0.761499 0.543325 0.033 Uiso 1 1 calc R U . . .
C53A C 0.57915(18) 0.74201(16) 0.63723(8) 0.0187(7) Uani 1 1 d . . . . .
H53A H 0.556772 0.703333 0.628653 0.022 Uiso 1 1 calc R U . . .
C54 C 0.1639(2) 0.8339(2) 0.52938(9) 0.0307(9) Uani 1 1 d . . . . .
H54 H 0.156539 0.821787 0.507084 0.037 Uiso 1 1 calc R U . . .
C54A C 0.62747(19) 0.74137(17) 0.66606(8) 0.0207(7) Uani 1 1 d . . . . .
H54A H 0.637459 0.702377 0.677377 0.025 Uiso 1 1 calc R U . . .
C55 C 0.1247(2) 0.8874(2) 0.54084(9) 0.0300(9) Uani 1 1 d . . . . .
C55A C 0.66151(19) 0.79780(18) 0.67853(8) 0.0224(8) Uani 1 1 d . . . . .
C56 C 0.1359(2) 0.90479(18) 0.57374(9) 0.0250(8) Uani 1 1 d . . . . .
H56 H 0.108182 0.940678 0.581725 0.030 Uiso 1 1 calc R U . . .
C56A C 0.64897(19) 0.85502(17) 0.66170(8) 0.0209(7) Uani 1 1 d . . . . .
H56A H 0.673486 0.893383 0.669693 0.025 Uiso 1 1 calc R U . . .
C57 C 0.18726(19) 0.86972(17) 0.59444(8) 0.0224(8) Uani 1 1 d . . . . .
H57 H 0.195488 0.882438 0.616620 0.027 Uiso 1 1 calc R U . . .
C57A C 0.59970(18) 0.85459(17) 0.63290(8) 0.0198(7) Uani 1 1 d . . . . .
H57A H 0.590863 0.893366 0.621266 0.024 Uiso 1 1 calc R U . . .
C58 C 0.0593(3) 0.9091(2) 0.48820(10) 0.0521(13) Uani 1 1 d . . . . .
H58A H 0.110670 0.909343 0.477420 0.078 Uiso 1 1 calc R U . . .
H58B H 0.021840 0.939981 0.477494 0.078 Uiso 1 1 calc R U . . .
H58C H 0.035245 0.866435 0.486645 0.078 Uiso 1 1 calc R U . . .
C58A C 0.7366(2) 0.85037(19) 0.72248(9) 0.0337(9) Uani 1 1 d . . . . .
H58D H 0.778128 0.868703 0.709233 0.051 Uiso 1 1 calc R U . . .
H58E H 0.760345 0.841261 0.744466 0.051 Uiso 1 1 calc R U . . .
H58F H 0.691756 0.880729 0.723859 0.051 Uiso 1 1 calc R U . . .
C59 C 0.50071(18) 0.96637(16) 0.68281(8) 0.0178(7) Uani 1 1 d . . . . .
C59A C 0.28342(18) 1.02351(16) 0.61026(8) 0.0165(7) Uani 1 1 d . . . . .
C60 C 0.53063(19) 1.01144(17) 0.70532(8) 0.0207(7) Uani 1 1 d . . . . .
H60 H 0.540440 1.000482 0.727681 0.025 Uiso 1 1 calc R U . . .
C60A C 0.2529(2) 1.08483(17) 0.61243(9) 0.0235(8) Uani 1 1 d . . . . .
H60A H 0.241657 1.109544 0.593278 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5459(2) 1.07257(18) 0.69456(9) 0.0269(8) Uani 1 1 d . . . . .
H61 H 0.565142 1.104469 0.709544 0.032 Uiso 1 1 calc R U . . .
C61A C 0.2391(2) 1.10954(18) 0.64277(9) 0.0264(8) Uani 1 1 d . . . . .
H61A H 0.218837 1.151613 0.644871 0.032 Uiso 1 1 calc R U . . .
C62 C 0.5327(2) 1.08657(17) 0.66175(9) 0.0248(8) Uani 1 1 d . . . . .
H62 H 0.544434 1.127955 0.653920 0.030 Uiso 1 1 calc R U . . .
C62A C 0.2554(2) 1.07189(18) 0.67000(9) 0.0247(8) Uani 1 1 d . . . . .
H62A H 0.246214 1.088068 0.691073 0.030 Uiso 1 1 calc R U . . .
C63 C 0.50217(19) 1.03982(16) 0.64017(8) 0.0179(7) Uani 1 1 d . . . . .
C63A C 0.28511(18) 1.01032(16) 0.66666(8) 0.0182(7) Uani 1 1 d . . . . .
C64 C 0.48807(19) 1.05461(16) 0.60510(8) 0.0192(7) Uani 1 1 d . . . . .
C64A C 0.29866(19) 0.96863(16) 0.69571(8) 0.0187(7) Uani 1 1 d . . . . .
C65 C 0.51475(19) 1.01435(16) 0.58084(8) 0.0196(7) Uani 1 1 d . . . . .
H65 H 0.543444 0.976500 0.586932 0.024 Uiso 1 1 calc R U . . .
C65A C 0.33598(19) 0.99301(17) 0.72487(8) 0.0202(7) Uani 1 1 d . . . . .
H65A H 0.351982 1.036494 0.725913 0.024 Uiso 1 1 calc R U . . .
C66 C 0.50000(19) 1.02878(17) 0.54802(8) 0.0211(7) Uani 1 1 d . . . . .
H66 H 0.518775 1.001173 0.531764 0.025 Uiso 1 1 calc R U . . .
C66A C 0.3496(2) 0.95491(18) 0.75182(8) 0.0235(8) Uani 1 1 d . . . . .
H66A H 0.376143 0.971707 0.771156 0.028 Uiso 1 1 calc R U . . .
C67 C 0.4574(2) 1.08414(17) 0.53907(8) 0.0218(7) Uani 1 1 d . . . . .
C67A C 0.3244(2) 0.89170(18) 0.75079(8) 0.0233(8) Uani 1 1 d . . . . .
C68 C 0.4321(2) 1.12576(17) 0.56274(9) 0.0240(8) Uani 1 1 d . . . . .
H68 H 0.404169 1.163910 0.556561 0.029 Uiso 1 1 calc R U . . .
C68A C 0.28299(19) 0.86714(18) 0.72287(8) 0.0221(7) Uani 1 1 d . . . . .
H68A H 0.262902 0.824698 0.722611 0.026 Uiso 1 1 calc R U . . .
C69 C 0.4480(2) 1.11101(16) 0.59551(8) 0.0213(7) Uani 1 1 d . . . . .
H69 H 0.431407 1.139710 0.611715 0.026 Uiso 1 1 calc R U . . .
C69A C 0.27157(19) 0.90581(17) 0.69543(8) 0.0202(7) Uani 1 1 d . . . . .
H69A H 0.244791 0.889014 0.676129 0.024 Uiso 1 1 calc R U . . .
C70 C 0.3915(2) 1.1457(2) 0.49616(9) 0.0358(10) Uani 1 1 d . . . . .
H70A H 0.382564 1.145581 0.472327 0.054 Uiso 1 1 calc R U . . .
H70B H 0.417890 1.185610 0.503236 0.054 Uiso 1 1 calc R U . . .
H70C H 0.339270 1.141771 0.506099 0.054 Uiso 1 1 calc R U . . .
C70A C 0.3186(2) 0.7920(2) 0.77915(10) 0.0371(10) Uani 1 1 d . . . . .
H70D H 0.343656 0.768464 0.761783 0.056 Uiso 1 1 calc R U . . .
H70E H 0.259348 0.789718 0.775742 0.056 Uiso 1 1 calc R U . . .
H70F H 0.335561 0.773282 0.800364 0.056 Uiso 1 1 calc R U . . .
Mn02 Mn 0.89322(3) 0.59419(2) 0.62375(2) 0.01432(11) Uani 1 1 d . . . . .
O1 O 0.58336(15) 0.58305(14) 0.51363(6) 0.0349(7) Uani 1 1 d . . . . .
O2 O 0.94537(15) 0.40533(13) 0.50579(6) 0.0296(6) Uani 1 1 d . . . . .
O3 O 1.18929(15) 0.72789(13) 0.70355(6) 0.0345(6) Uani 1 1 d . . . . .
O4 O 0.83233(15) 0.65454(12) 0.77511(6) 0.0268(6) Uani 1 1 d . . . . .
N1 N 0.82814(15) 0.69508(13) 0.62764(6) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.93828(15) 0.63654(13) 0.66918(6) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.99034(15) 0.52228(13) 0.64932(6) 0.0170(6) Uani 1 1 d . . . . .
N4 N 0.80430(15) 0.51284(13) 0.63655(6) 0.0153(6) Uani 1 1 d . . . . .
N5 N 0.84815(15) 0.55369(13) 0.57799(6) 0.0158(6) Uani 1 1 d . . . . .
N6 N 0.95412(15) 0.65004(13) 0.58117(6) 0.0176(6) Uani 1 1 d . . . . .
C1 C 1.0872(2) 0.77722(19) 0.81746(9) 0.0331(9) Uani 1 1 d . . . . .
H1 H 1.107700 0.796378 0.837275 0.040 Uiso 1 1 calc R U . . .
C1A C 0.6497(2) 0.4435(2) 0.43185(10) 0.0394(11) Uani 1 1 d . . . . .
H1A H 0.619696 0.431600 0.412269 0.047 Uiso 1 1 calc R U . . .
C2 C 1.0655(2) 0.71359(19) 0.81678(9) 0.0316(9) Uani 1 1 d . . . . .
H2 H 1.070503 0.689120 0.836281 0.038 Uiso 1 1 calc R U . . .
C2A C 0.6186(2) 0.4322(2) 0.46159(10) 0.0355(10) Uani 1 1 d . . . . .
H2A H 0.567211 0.412021 0.462498 0.043 Uiso 1 1 calc R U . . .
C3 C 1.0365(2) 0.68524(18) 0.78788(9) 0.0271(8) Uani 1 1 d . . . . .
H3 H 1.022829 0.641259 0.787562 0.032 Uiso 1 1 calc R U . . .
C3A C 0.6615(2) 0.44989(18) 0.49028(9) 0.0292(8) Uani 1 1 d . . . . .
H3A H 0.639752 0.441269 0.510726 0.035 Uiso 1 1 calc R U . . .
C4 C 1.02740(19) 0.72104(17) 0.75918(8) 0.0211(7) Uani 1 1 d . . . . .
C4A C 0.7367(2) 0.48049(17) 0.48920(8) 0.0226(8) Uani 1 1 d . . . . .
C5 C 1.0493(2) 0.78565(17) 0.75998(9) 0.0251(8) Uani 1 1 d . . . . .
H5 H 1.043739 0.810691 0.740678 0.030 Uiso 1 1 calc R U . . .
C5A C 0.7682(2) 0.4906(2) 0.45879(9) 0.0302(9) Uani 1 1 d . . . . .
H5A H 0.819819 0.510182 0.457485 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0789(2) 0.81267(18) 0.78915(9) 0.0306(9) Uani 1 1 d . . . . .
H6 H 1.093870 0.856406 0.789657 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7242(2) 0.4720(2) 0.43060(10) 0.0404(11) Uani 1 1 d . . . . .
H6A H 0.745936 0.479203 0.410018 0.048 Uiso 1 1 calc R U . . .
C7 C 0.99592(18) 0.69151(16) 0.72818(8) 0.0183(7) Uani 1 1 d . . . . .
C7A C 0.77939(19) 0.50412(17) 0.51968(8) 0.0198(7) Uani 1 1 d . . . . .
C8 C 1.01118(18) 0.62789(16) 0.72119(8) 0.0181(7) Uani 1 1 d . . . . .
H8 H 1.040282 0.602008 0.736909 0.022 Uiso 1 1 calc R U . . .
C8A C 0.82727(19) 0.55897(17) 0.52001(8) 0.0190(7) Uani 1 1 d . . . . .
H8A H 0.837267 0.579993 0.500156 0.023 Uiso 1 1 calc R U . . .
C9 C 0.98383(18) 0.60201(16) 0.69116(8) 0.0168(7) Uani 1 1 d . . . . .
C9A C 0.86028(19) 0.58268(16) 0.54961(8) 0.0184(7) Uani 1 1 d . . . . .
C10 C 0.92070(18) 0.69740(16) 0.67572(8) 0.0162(7) Uani 1 1 d . . . . .
C10A C 0.80325(18) 0.50035(15) 0.57805(8) 0.0159(7) Uani 1 1 d . . . . .
C11 C 0.94927(19) 0.72626(16) 0.70483(8) 0.0183(7) Uani 1 1 d . . . . .
H11 H 0.936962 0.769699 0.708782 0.022 Uiso 1 1 calc R U . . .
C11A C 0.76916(19) 0.47416(16) 0.54960(8) 0.0197(7) Uani 1 1 d . . . . .
H11A H 0.738730 0.435798 0.550305 0.024 Uiso 1 1 calc R U . . .
C12 C 0.86848(18) 0.73184(16) 0.65088(8) 0.0170(7) Uani 1 1 d . . . . .
C12A C 0.90991(19) 0.64173(16) 0.55246(8) 0.0191(7) Uani 1 1 d . . . . .
C13 C 0.86239(19) 0.79743(16) 0.65134(8) 0.0209(7) Uani 1 1 d . . . . .
H13 H 0.891099 0.821313 0.668007 0.025 Uiso 1 1 calc R U . . .
C13A C 0.9084(2) 0.68715(18) 0.52764(8) 0.0239(8) Uani 1 1 d . . . . .
H13A H 0.878573 0.679637 0.507453 0.029 Uiso 1 1 calc R U . . .
C14 C 0.81442(19) 0.82811(17) 0.62750(9) 0.0232(8) Uani 1 1 d . . . . .
H14 H 0.809813 0.873245 0.627332 0.028 Uiso 1 1 calc R U . . .
C14A C 0.9509(2) 0.74302(19) 0.53285(9) 0.0302(9) Uani 1 1 d . . . . .
H14A H 0.948268 0.775639 0.516765 0.036 Uiso 1 1 calc R U . . .
C15 C 0.77326(19) 0.79158(17) 0.60388(8) 0.0218(7) Uani 1 1 d . . . . .
H15 H 0.740384 0.811779 0.587075 0.026 Uiso 1 1 calc R U . . .
C15A C 0.9973(2) 0.75116(17) 0.56178(9) 0.0264(8) Uani 1 1 d . . . . .
H15A H 1.027588 0.789255 0.565577 0.032 Uiso 1 1 calc R U . . .
C16 C 0.77950(18) 0.72509(17) 0.60446(8) 0.0186(7) Uani 1 1 d . . . . .
C16A C 0.99959(18) 0.70338(16) 0.58527(8) 0.0186(7) Uani 1 1 d . . . . .
C17 C 0.73020(19) 0.68724(17) 0.58054(8) 0.0195(7) Uani 1 1 d . . . . .
C17A C 1.05173(19) 0.70935(16) 0.61576(8) 0.0194(7) Uani 1 1 d . . . . .
C18 C 0.68891(19) 0.63241(17) 0.58931(8) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.694573 0.617711 0.611231 0.024 Uiso 1 1 calc R U . . .
C18A C 1.09244(19) 0.65641(17) 0.62918(9) 0.0220(7) Uani 1 1 d . . . . .
H18A H 1.087270 0.616507 0.618308 0.026 Uiso 1 1 calc R U . . .
C19 C 0.63984(19) 0.59906(18) 0.56663(9) 0.0238(8) Uani 1 1 d . . . . .
H19 H 0.611329 0.562279 0.573079 0.029 Uiso 1 1 calc R U . . .
C19A C 1.14038(19) 0.66083(18) 0.65811(9) 0.0251(8) Uani 1 1 d . . . . .
H19A H 1.168434 0.624447 0.666769 0.030 Uiso 1 1 calc R U . . .
C20 C 0.63239(19) 0.61981(18) 0.53406(9) 0.0246(8) Uani 1 1 d . . . . .
C20A C 1.1470(2) 0.71883(18) 0.67428(9) 0.0242(8) Uani 1 1 d . . . . .
C21 C 0.6723(2) 0.67450(19) 0.52487(9) 0.0272(8) Uani 1 1 d . . . . .
H21 H 0.666805 0.689007 0.502913 0.033 Uiso 1 1 calc R U . . .
C21A C 1.1088(2) 0.77286(17) 0.66079(9) 0.0238(8) Uani 1 1 d . . . . .
H21A H 1.114802 0.812839 0.671531 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7198(2) 0.70750(18) 0.54780(8) 0.0235(8) Uani 1 1 d . . . . .
H22 H 0.746460 0.745183 0.541386 0.028 Uiso 1 1 calc R U . . .
C22A C 1.0622(2) 0.76800(17) 0.63176(9) 0.0229(8) Uani 1 1 d . . . . .
H22A H 1.036885 0.805011 0.622486 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5784(3) 0.5998(2) 0.47938(9) 0.0452(12) Uani 1 1 d . . . . .
H23A H 0.541488 0.570382 0.467304 0.068 Uiso 1 1 calc R U . . .
H23B H 0.632510 0.597031 0.470894 0.068 Uiso 1 1 calc R U . . .
H23C H 0.557837 0.643466 0.476732 0.068 Uiso 1 1 calc R U . . .
C23A C 1.2265(3) 0.6734(2) 0.71878(11) 0.0460(12) Uani 1 1 d . . . . .
H23D H 1.269612 0.657662 0.705491 0.069 Uiso 1 1 calc R U . . .
H23E H 1.185671 0.639901 0.720819 0.069 Uiso 1 1 calc R U . . .
H23F H 1.249814 0.684983 0.740526 0.069 Uiso 1 1 calc R U . . .
C24 C 1.00436(18) 0.53649(16) 0.68130(8) 0.0177(7) Uani 1 1 d . . . . .
C24A C 0.79133(18) 0.47256(16) 0.61083(8) 0.0178(7) Uani 1 1 d . . . . .
C25 C 1.0370(2) 0.49303(17) 0.70386(8) 0.0229(8) Uani 1 1 d . . . . .
H25 H 1.045273 0.504337 0.726242 0.027 Uiso 1 1 calc R U . . .
C25A C 0.76933(19) 0.40933(17) 0.61423(8) 0.0208(7) Uani 1 1 d . . . . .
H25A H 0.761610 0.382523 0.595643 0.025 Uiso 1 1 calc R U . . .
C26 C 1.0575(2) 0.43276(17) 0.69327(9) 0.0263(8) Uani 1 1 d . . . . .
H26 H 1.079863 0.402119 0.708329 0.032 Uiso 1 1 calc R U . . .
C26A C 0.7588(2) 0.38592(18) 0.64521(9) 0.0249(8) Uani 1 1 d . . . . .
H26A H 0.744564 0.342588 0.648368 0.030 Uiso 1 1 calc R U . . .
C27 C 1.0451(2) 0.41780(17) 0.66061(9) 0.0245(8) Uani 1 1 d . . . . .
H27 H 1.059861 0.377009 0.652870 0.029 Uiso 1 1 calc R U . . .
C27A C 0.7695(2) 0.42718(17) 0.67156(9) 0.0230(8) Uani 1 1 d . . . . .
H27A H 0.761736 0.412254 0.692997 0.028 Uiso 1 1 calc R U . . .
C28 C 1.01065(19) 0.46323(16) 0.63901(8) 0.0192(7) Uani 1 1 d . . . . .
C28A C 0.79147(18) 0.49007(16) 0.66673(8) 0.0177(7) Uani 1 1 d . . . . .
C29 C 0.99601(19) 0.44704(16) 0.60406(8) 0.0193(7) Uani 1 1 d . . . . .
C29A C 0.79985(18) 0.53421(16) 0.69477(8) 0.0181(7) Uani 1 1 d . . . . .
C30 C 0.9600(2) 0.38893(16) 0.59517(8) 0.0209(7) Uani 1 1 d . . . . .
H30 H 0.947470 0.359624 0.611774 0.025 Uiso 1 1 calc R U . . .
C30A C 0.83707(19) 0.51389(17) 0.72479(8) 0.0219(7) Uani 1 1 d . . . . .
H30A H 0.856045 0.471274 0.727010 0.026 Uiso 1 1 calc R U . . .
C31 C 0.9419(2) 0.37277(17) 0.56277(9) 0.0247(8) Uani 1 1 d . . . . .
H31 H 0.915923 0.333505 0.557224 0.030 Uiso 1 1 calc R U . . .
C31A C 0.84645(19) 0.55500(17) 0.75109(8) 0.0210(7) Uani 1 1 d . . . . .
H31A H 0.872351 0.540844 0.771120 0.025 Uiso 1 1 calc R U . . .
C32 C 0.9625(2) 0.41488(17) 0.53858(8) 0.0207(7) Uani 1 1 d . . . . .
C32A C 0.81761(19) 0.61751(17) 0.74803(8) 0.0204(7) Uani 1 1 d . . . . .
C33 C 1.0023(2) 0.47185(17) 0.54668(8) 0.0219(7) Uani 1 1 d . . . . .
H33 H 1.018617 0.499529 0.529977 0.026 Uiso 1 1 calc R U . . .
C33A C 0.77710(19) 0.63796(17) 0.71907(8) 0.0205(7) Uani 1 1 d . . . . .
H33A H 0.755187 0.679776 0.717291 0.025 Uiso 1 1 calc R U . . .
C34 C 1.01800(19) 0.48790(17) 0.57920(8) 0.0212(7) Uani 1 1 d . . . . .
H34 H 1.044029 0.527189 0.584683 0.025 Uiso 1 1 calc R U . . .
C34A C 0.76937(19) 0.59598(17) 0.69281(8) 0.0199(7) Uani 1 1 d . . . . .
H34A H 0.742451 0.609934 0.672942 0.024 Uiso 1 1 calc R U . . .
C35 C 0.8946(2) 0.3519(2) 0.49678(9) 0.0359(10) Uani 1 1 d . . . . .
H35A H 0.885597 0.350317 0.472957 0.054 Uiso 1 1 calc R U . . .
H35B H 0.842388 0.356289 0.506669 0.054 Uiso 1 1 calc R U . . .
H35C H 0.921295 0.312483 0.504541 0.054 Uiso 1 1 calc R U . . .
C35A C 0.8092(2) 0.72009(18) 0.77338(9) 0.0301(9) Uani 1 1 d . . . . .
H35D H 0.836251 0.740916 0.755657 0.045 Uiso 1 1 calc R U . . .
H35E H 0.825198 0.741095 0.794124 0.045 Uiso 1 1 calc R U . . .
H35F H 0.750165 0.723238 0.769182 0.045 Uiso 1 1 calc R U . . .
S1 S 0.73766(6) 1.22153(5) 0.55767(2) 0.0285(2) Uani 1 1 d . . . . .
S2 S 0.60821(5) 1.30807(5) 0.56132(2) 0.0266(2) Uani 1 1 d . . . . .
F1 F 0.7129(7) 1.1816(9) 0.6175(3) 0.069(2) Uani 0.62(4) 1 d D U P A 1
F1A F 0.7016(8) 1.1605(11) 0.6091(5) 0.059(3) Uani 0.38(4) 1 d D U P A 2
F2 F 0.8088(8) 1.1324(5) 0.5952(5) 0.053(3) Uani 0.62(4) 1 d D U P A 1
F2A F 0.8158(13) 1.1360(9) 0.5886(7) 0.048(3) Uani 0.38(4) 1 d D U P A 2
F3 F 0.8248(6) 1.2311(6) 0.6108(3) 0.058(2) Uani 0.62(4) 1 d D U P A 1
F3A F 0.8074(15) 1.2205(9) 0.6196(5) 0.068(3) Uani 0.38(4) 1 d D U P A 2
F4 F 0.55346(16) 1.22684(13) 0.60298(7) 0.0561(7) Uani 1 1 d . . . . .
F5 F 0.59651(14) 1.31440(13) 0.62456(5) 0.0473(7) Uani 1 1 d . . . . .
F6 F 0.48278(14) 1.31211(15) 0.59627(7) 0.0574(8) Uani 1 1 d . . . . .
O17 O 0.60765(16) 1.37624(13) 0.56112(7) 0.0368(7) Uani 1 1 d . . . . .
O18 O 0.56273(16) 1.27480(15) 0.53599(7) 0.0417(7) Uani 1 1 d . . . . .
O19 O 0.68428(18) 1.17588(14) 0.54227(7) 0.0458(8) Uani 1 1 d . . . . .
O20 O 0.81195(18) 1.23483(15) 0.54288(8) 0.0490(8) Uani 1 1 d . . . . .
N16 N 0.69901(17) 1.28600(15) 0.56872(8) 0.0286(7) Uani 1 1 d . . . . .
C05X C 0.5574(2) 1.2888(2) 0.59850(10) 0.0320(9) Uani 1 1 d . . . . .
C063 C 0.7701(3) 1.1866(2) 0.59704(11) 0.0475(8) Uani 1 1 d D U . . .
S3 S 0.26323(8) 1.26318(6) 0.58296(3) 0.0310(4) Uani 0.831(3) 1 d D U P B 1
S3A S 0.2392(5) 1.2779(4) 0.5643(3) 0.0548(19) Uani 0.169(3) 1 d D U P B 2
S4 S 0.11232(6) 1.20865(6) 0.56323(2) 0.0394(3) Uani 1 1 d D . . . .
F7 F 0.3073(3) 1.3796(2) 0.59376(14) 0.0754(16) Uani 0.831(3) 1 d D U P B 1
F7A F 0.3143(17) 1.3672(11) 0.6056(8) 0.073(4) Uani 0.169(3) 1 d D U P B 2
F8 F 0.2129(3) 1.3485(2) 0.62207(14) 0.1001(16) Uani 0.831(3) 1 d D U P B 1
F8A F 0.3149(12) 1.2700(9) 0.6158(6) 0.069(4) Uani 0.169(3) 1 d D U P B 2
F9 F 0.1833(2) 1.36962(18) 0.57593(14) 0.1065(16) Uani 0.831(3) 1 d D U P B 1
F9A F 0.2287(15) 1.3246(10) 0.6342(5) 0.068(4) Uani 0.169(3) 1 d D U P B 2
F10 F 0.05822(18) 1.14586(17) 0.61204(10) 0.0873(12) Uani 1 1 d . . . . .
F11 F -0.03146(17) 1.1766(2) 0.57541(11) 0.1193(16) Uani 1 1 d . . . . .
F12 F 0.0213(2) 1.24250(17) 0.60964(7) 0.0815(11) Uani 1 1 d . . . . .
O13 O 0.1250(2) 1.14968(19) 0.54772(9) 0.0764(13) Uani 1 1 d . . . . .
O14 O 0.0798(2) 1.2599(2) 0.54399(8) 0.0769(13) Uani 1 1 d . . . . .
O15 O 0.2794(3) 1.2676(3) 0.54925(12) 0.0677(15) Uani 0.831(3) 1 d D U P B 1
O15A O 0.1967(13) 1.3243(10) 0.5431(6) 0.073(4) Uani 0.169(3) 1 d D U P B 2
O16 O 0.3271(2) 1.2429(2) 0.60530(11) 0.0477(11) Uani 0.831(3) 1 d D U P B 1
O16A O 0.3176(13) 1.2638(15) 0.5536(7) 0.060(4) Uani 0.169(3) 1 d D U P B 2
N15 N 0.1842(2) 1.22614(17) 0.58853(9) 0.0437(9) Uani 1 1 d D . . . .
C0 C 0.2590(14) 1.3165(10) 0.6028(5) 0.057(2) Uani 0.169(3) 1 d D U P B 2
C065 C 0.0367(3) 1.1932(3) 0.59233(13) 0.0535(13) Uani 1 1 d . . . . .
C066 C 0.2417(4) 1.3443(3) 0.59485(17) 0.0593(11) Uani 0.831(3) 1 d D U P B 1
S5 S 0.95522(6) 0.95941(5) 0.69339(2) 0.0286(2) Uani 1 1 d . . . . .
S6 S 0.81318(6) 1.02290(5) 0.67079(2) 0.0312(2) Uani 1 1 d . U . . .
F13 F 1.09322(14) 0.95500(15) 0.66635(7) 0.0601(8) Uani 1 1 d . . . . .
F14 F 0.99306(15) 0.91948(13) 0.63575(6) 0.0507(7) Uani 1 1 d . . . . .
F15 F 1.00859(17) 1.01959(14) 0.64245(7) 0.0632(8) Uani 1 1 d . . . . .
F16 F 0.82838(15) 1.05235(15) 0.73348(6) 0.0576(8) Uani 1 1 d . . . . .
F17 F 0.71926(15) 1.00145(13) 0.71854(6) 0.0500(7) Uani 1 1 d . . . . .
F18 F 0.73122(15) 1.10019(13) 0.70563(7) 0.0587(8) Uani 1 1 d . . . . .
O9 O 0.85908(17) 1.07699(14) 0.66184(7) 0.0431(7) Uani 1 1 d . . . . .
O10 O 0.74260(15) 1.00493(15) 0.65095(6) 0.0399(7) Uani 1 1 d . . . . .
O11 O 0.98029(16) 1.01374(14) 0.71308(7) 0.0381(7) Uani 1 1 d . . . . .
O12 O 0.97277(17) 0.89689(14) 0.70578(7) 0.0453(8) Uani 1 1 d . . . . .
N14 N 0.86408(18) 0.95978(14) 0.67956(7) 0.0268(7) Uani 1 1 d . . . . .
C05W C 0.7708(2) 1.0450(2) 0.70946(10) 0.0382(10) Uani 1 1 d . U . . .
C054 C 1.0144(2) 0.9633(2) 0.65736(10) 0.0314(9) Uani 1 1 d . . . . .
S7 S 0.39761(6) 0.52472(5) 0.69991(2) 0.0321(2) Uani 1 1 d . . . . .
S8 S 0.51089(6) 0.55333(5) 0.65470(2) 0.0301(2) Uani 1 1 d . . . . .
F19 F 0.25063(15) 0.52030(14) 0.67126(7) 0.0606(8) Uani 1 1 d . . . . .
F20 F 0.27064(19) 0.45867(18) 0.71272(7) 0.0827(11) Uani 1 1 d . . . . .
F21 F 0.31967(17) 0.43510(14) 0.66702(7) 0.0604(8) Uani 1 1 d . . . . .
F22 F 0.5401(2) 0.43124(13) 0.66141(7) 0.0709(9) Uani 1 1 d . . . . .
F23 F 0.47754(19) 0.45783(14) 0.61591(7) 0.0661(8) Uani 1 1 d . . . . .
F24 F 0.60446(17) 0.47826(15) 0.62420(7) 0.0699(9) Uani 1 1 d . . . . .
O21 O 0.3719(2) 0.57602(15) 0.71967(7) 0.0512(8) Uani 1 1 d . . . . .
O22 O 0.44922(17) 0.47719(14) 0.71541(6) 0.0397(7) Uani 1 1 d . . . . .
O23 O 0.50983(16) 0.59366(13) 0.62654(7) 0.0380(7) Uani 1 1 d . . . . .
O24 O 0.57043(18) 0.56341(18) 0.68073(8) 0.0600(10) Uani 1 1 d . . . . .
N13 N 0.42159(18) 0.54800(16) 0.66534(7) 0.0302(7) Uani 1 1 d . . . . .
C05J C 0.5340(3) 0.4753(2) 0.63854(11) 0.0406(10) Uani 1 1 d . . . . .
C061 C 0.3051(3) 0.4825(2) 0.68690(11) 0.0447(11) Uani 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
Mn01 N7 2.409(3) . ?
Mn01 N8 2.148(3) . ?
Mn01 N9 2.322(3) . ?
Mn01 N10 2.332(3) . ?
Mn01 N11 2.133(3) . ?
Mn01 N12 2.356(3) . ?
O5 C55 1.365(5) . ?
O5 C58 1.444(5) . ?
O6 C67 1.373(4) . ?
O6 C70 1.427(4) . ?
O7 C55A 1.372(4) . ?
O7 C58A 1.431(4) . ?
O8 C67A 1.372(4) . ?
O8 C70A 1.424(5) . ?
N7 C47 1.355(4) . ?
N7 C51 1.352(4) . ?
N8 C44 1.339(4) . ?
N8 C45 1.350(4) . ?
N9 C59 1.364(4) . ?
N9 C63 1.351(4) . ?
N10 C59A 1.357(4) . ?
N10 C63A 1.359(4) . ?
N11 C44A 1.349(4) . ?
N11 C45A 1.337(4) . ?
N12 C47A 1.363(4) . ?
N12 C51A 1.352(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C41 1.380(6) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.386(6) . ?
C36A C41A 1.374(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.385(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C38A H38A 0.90(4) . ?
C38A C39A 1.389(5) . ?
C39 C40 1.406(5) . ?
C39 C42 1.485(5) . ?
C39A C40A 1.399(5) . ?
C39A C42A 1.484(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(5) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.385(5) . ?
C41 H41 0.9500 . ?
C41A H41A 0.9500 . ?
C42 C43 1.398(5) . ?
C42 C46 1.391(5) . ?
C42A C43A 1.400(5) . ?
C42A C46A 1.403(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.386(4) . ?
C44 C47 1.491(5) . ?
C44A C47A 1.484(4) . ?
C45 C46 1.399(4) . ?
C45 C59 1.477(5) . ?
C45A C46A 1.396(4) . ?
C45A C59A 1.481(5) . ?
C46 H46 0.9500 . ?
C46A H46A 0.9500 . ?
C47 C48 1.384(5) . ?
C47A C48A 1.389(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(5) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.383(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(5) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.379(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(5) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.399(5) . ?
C51 C52 1.485(5) . ?
C51A C52A 1.483(4) . ?
C52 C53 1.397(5) . ?
C52 C57 1.392(5) . ?
C52A C53A 1.400(4) . ?
C52A C57A 1.385(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.384(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(6) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.394(5) . ?
C55 C56 1.400(5) . ?
C55A C56A 1.394(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(5) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.392(5) . ?
C57 H57 0.9500 . ?
C57A H57A 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 C60 1.391(5) . ?
C59A C60A 1.387(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(5) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.381(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(5) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(5) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.392(5) . ?
C63 C64 1.476(4) . ?
C63A C64A 1.484(5) . ?
C64 C65 1.398(5) . ?
C64 C69 1.400(5) . ?
C64A C65A 1.407(4) . ?
C64A C69A 1.392(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(5) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.371(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(5) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.390(5) . ?
C67 C68 1.390(5) . ?
C67A C68A 1.395(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(5) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.391(5) . ?
C69 H69 0.9500 . ?
C69A H69A 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
Mn02 N1 2.383(3) . ?
Mn02 N2 2.155(3) . ?
Mn02 N3 2.395(3) . ?
Mn02 N4 2.332(3) . ?
Mn02 N5 2.151(3) . ?
Mn02 N6 2.378(3) . ?
O1 C20 1.366(4) . ?
O1 C23 1.446(5) . ?
O2 C32 1.372(4) . ?
O2 C35 1.434(4) . ?
O3 C20A 1.364(4) . ?
O3 C23A 1.424(5) . ?
O4 C32A 1.365(4) . ?
O4 C35A 1.428(4) . ?
N1 C12 1.367(4) . ?
N1 C16 1.360(4) . ?
N2 C9 1.348(4) . ?
N2 C10 1.340(4) . ?
N3 C24 1.351(4) . ?
N3 C28 1.358(4) . ?
N4 C24A 1.359(4) . ?
N4 C28A 1.356(4) . ?
N5 C9A 1.340(4) . ?
N5 C10A 1.342(4) . ?
N6 C12A 1.357(4) . ?
N6 C16A 1.352(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(6) . ?
C1 C6 1.379(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(6) . ?
C1A C6A 1.372(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.401(5) . ?
C4 C5 1.403(5) . ?
C4 C7 1.480(4) . ?
C4A C5A 1.398(5) . ?
C4A C7A 1.481(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(5) . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.392(5) . ?
C7 C11 1.396(5) . ?
C7A C8A 1.396(5) . ?
C7A C11A 1.399(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.391(4) . ?
C9 C24 1.478(5) . ?
C9A C12A 1.486(5) . ?
C10 C11 1.395(4) . ?
C10 C12 1.481(4) . ?
C10A C11A 1.378(4) . ?
C10A C24A 1.490(5) . ?
C11 H11 0.9500 . ?
C11A H11A 0.9500 . ?
C12 C13 1.380(5) . ?
C12A C13A 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.390(5) . ?
C16 C17 1.468(5) . ?
C16A C17A 1.478(5) . ?
C17 C18 1.396(5) . ?
C17 C22 1.409(4) . ?
C17A C18A 1.394(5) . ?
C17A C22A 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.387(5) . ?
C20 C21 1.387(5) . ?
C20A C21A 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.380(5) . ?
C22 H22 0.9500 . ?
C22A H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C25 1.384(5) . ?
C24A C25A 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.388(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(5) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.386(5) . ?
C28 C29 1.479(5) . ?
C28A C29A 1.477(5) . ?
C29 C30 1.395(5) . ?
C29 C34 1.398(5) . ?
C29A C30A 1.408(4) . ?
C29A C34A 1.391(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.398(5) . ?
C32 C33 1.394(5) . ?
C32A C33A 1.394(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.391(5) . ?
C34 H34 0.9500 . ?
C34A H34A 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
S1 O19 1.422(3) . ?
S1 O20 1.429(3) . ?
S1 N16 1.574(3) . ?
S1 C063 1.824(4) . ?
S2 O17 1.431(3) . ?
S2 O18 1.426(3) . ?
S2 N16 1.579(3) . ?
S2 C05X 1.831(4) . ?
F1 C063 1.306(8) . ?
F1A C063 1.376(12) . ?
F2 C063 1.310(9) . ?
F2A C063 1.361(12) . ?
F3 C063 1.394(9) . ?
F3A C063 1.293(11) . ?
F4 C05X 1.315(5) . ?
F5 C05X 1.327(4) . ?
F6 C05X 1.322(4) . ?
S3 O15 1.428(5) . ?
S3 O16 1.418(4) . ?
S3 N15 1.547(4) . ?
S3 C066 1.812(6) . ?
S3A O15A 1.456(17) . ?
S3A O16A 1.42(2) . ?
S3A N15 1.762(9) . ?
S3A C0 1.790(18) . ?
S4 O13 1.413(3) . ?
S4 O14 1.419(3) . ?
S4 N15 1.569(3) . ?
S4 C065 1.810(5) . ?
F7 C066 1.315(7) . ?
F7A C0 1.40(2) . ?
F8 C066 1.243(7) . ?
F8A C0 1.42(2) . ?
F9 C066 1.311(7) . ?
F9A C0 1.42(2) . ?
F10 C065 1.316(6) . ?
F11 C065 1.330(6) . ?
F12 C065 1.289(6) . ?
S5 O11 1.443(3) . ?
S5 O12 1.430(3) . ?
S5 N14 1.573(3) . ?
S5 C054 1.824(4) . ?
S6 O9 1.425(3) . ?
S6 O10 1.429(3) . ?
S6 N14 1.597(3) . ?
S6 C05W 1.833(5) . ?
F13 C054 1.341(4) . ?
F14 C054 1.310(5) . ?
F15 C054 1.331(5) . ?
F16 C05W 1.334(4) . ?
F17 C05W 1.319(5) . ?
F18 C05W 1.333(5) . ?
S7 O21 1.428(3) . ?
S7 O22 1.434(3) . ?
S7 N13 1.574(3) . ?
S7 C061 1.816(5) . ?
S8 O23 1.431(3) . ?
S8 O24 1.421(3) . ?
S8 N13 1.566(3) . ?
S8 C05J 1.815(5) . ?
F19 C061 1.333(5) . ?
F20 C061 1.331(5) . ?
F21 C061 1.317(5) . ?
F22 C05J 1.317(5) . ?
F23 C05J 1.325(5) . ?
F24 C05J 1.336(5) . ?

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
N8 Mn01 N7 72.46(10) . . ?
N8 Mn01 N9 73.80(10) . . ?
N8 Mn01 N10 108.25(10) . . ?
N8 Mn01 N12 105.00(9) . . ?
N9 Mn01 N7 146.24(9) . . ?
N9 Mn01 N10 82.71(9) . . ?
N9 Mn01 N12 109.29(9) . . ?
N10 Mn01 N7 106.96(9) . . ?
N10 Mn01 N12 146.65(9) . . ?
N11 Mn01 N7 102.80(10) . . ?
N11 Mn01 N8 175.19(10) . . ?
N11 Mn01 N9 110.95(10) . . ?
N11 Mn01 N10 73.68(9) . . ?
N11 Mn01 N12 72.96(9) . . ?
N12 Mn01 N7 80.63(9) . . ?
C55 O5 C58 117.1(4) . . ?
C67 O6 C70 117.1(3) . . ?
C55A O7 C58A 117.1(3) . . ?
C67A O8 C70A 118.1(3) . . ?
C47 N7 Mn01 108.9(2) . . ?
C51 N7 Mn01 127.6(2) . . ?
C51 N7 C47 117.8(3) . . ?
C44 N8 Mn01 121.1(2) . . ?
C44 N8 C45 119.7(3) . . ?
C45 N8 Mn01 119.2(2) . . ?
C59 N9 Mn01 111.1(2) . . ?
C63 N9 Mn01 126.9(2) . . ?
C63 N9 C59 118.4(3) . . ?
C59A N10 Mn01 110.5(2) . . ?
C59A N10 C63A 118.1(3) . . ?
C63A N10 Mn01 127.1(2) . . ?
C44A N11 Mn01 120.5(2) . . ?
C45A N11 Mn01 119.6(2) . . ?
C45A N11 C44A 119.9(3) . . ?
C47A N12 Mn01 110.14(19) . . ?
C51A N12 Mn01 125.3(2) . . ?
C51A N12 C47A 118.3(3) . . ?
C37 C36 H36 119.9 . . ?
C41 C36 H36 119.9 . . ?
C41 C36 C37 120.3(4) . . ?
C37A C36A H36A 119.9 . . ?
C41A C36A H36A 119.9 . . ?
C41A C36A C37A 120.3(4) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C36A C37A H37A 120.4 . . ?
C38A C37A C36A 119.2(4) . . ?
C38A C37A H37A 120.4 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37A C38A H38A 121(3) . . ?
C37A C38A C39A 121.5(4) . . ?
C39A C38A H38A 117(3) . . ?
C38 C39 C40 118.9(3) . . ?
C38 C39 C42 121.1(3) . . ?
C40 C39 C42 119.9(3) . . ?
C38A C39A C40A 118.2(3) . . ?
C38A C39A C42A 121.0(3) . . ?
C40A C39A C42A 120.7(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A C39A 120.3(4) . . ?
C41A C40A H40A 119.8 . . ?
C36 C41 C40 120.0(4) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36A C41A C40A 120.5(4) . . ?
C36A C41A H41A 119.8 . . ?
C40A C41A H41A 119.8 . . ?
C43 C42 C39 120.6(3) . . ?
C46 C42 C39 121.2(3) . . ?
C46 C42 C43 118.1(3) . . ?
C43A C42A C39A 121.4(3) . . ?
C43A C42A C46A 117.5(3) . . ?
C46A C42A C39A 121.1(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C42A C43A H43A 120.1 . . ?
C44A C43A C42A 119.9(3) . . ?
C44A C43A H43A 120.1 . . ?
N8 C44 C43 122.0(3) . . ?
N8 C44 C47 115.3(3) . . ?
C43 C44 C47 122.7(3) . . ?
N11 C44A C43A 121.5(3) . . ?
N11 C44A C47A 115.1(3) . . ?
C43A C44A C47A 123.3(3) . . ?
N8 C45 C46 121.0(3) . . ?
N8 C45 C59 115.7(3) . . ?
C46 C45 C59 123.2(3) . . ?
N11 C45A C46A 121.5(3) . . ?
N11 C45A C59A 115.9(3) . . ?
C46A C45A C59A 122.5(3) . . ?
C42 C46 C45 119.8(3) . . ?
C42 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C42A C46A H46A 120.2 . . ?
C45A C46A C42A 119.6(3) . . ?
C45A C46A H46A 120.2 . . ?
N7 C47 C44 116.8(3) . . ?
N7 C47 C48 122.8(3) . . ?
C48 C47 C44 120.4(3) . . ?
N12 C47A C44A 115.5(3) . . ?
N12 C47A C48A 122.3(3) . . ?
C48A C47A C44A 122.2(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.4 . . ?
C47A C48A H48A 120.6 . . ?
C49A C48A C47A 118.8(3) . . ?
C49A C48A H48A 120.6 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.8(3) . . ?
C50 C49 H49 120.6 . . ?
C48A C49A H49A 120.3 . . ?
C50A C49A C48A 119.5(3) . . ?
C50A C49A H49A 120.3 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49A C50A H50A 120.3 . . ?
C49A C50A C51A 119.4(3) . . ?
C51A C50A H50A 120.3 . . ?
N7 C51 C50 121.4(3) . . ?
N7 C51 C52 118.5(3) . . ?
C50 C51 C52 120.1(3) . . ?
N12 C51A C50A 121.5(3) . . ?
N12 C51A C52A 118.1(3) . . ?
C50A C51A C52A 120.4(3) . . ?
C53 C52 C51 120.7(3) . . ?
C57 C52 C51 121.6(3) . . ?
C57 C52 C53 117.6(3) . . ?
C53A C52A C51A 120.4(3) . . ?
C57A C52A C51A 121.0(3) . . ?
C57A C52A C53A 118.6(3) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 121.9(4) . . ?
C54 C53 H53 119.0 . . ?
C52A C53A H53A 119.9 . . ?
C54A C53A C52A 120.3(3) . . ?
C54A C53A H53A 119.9 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(3) . . ?
C55 C54 H54 120.5 . . ?
C53A C54A H54A 119.9 . . ?
C53A C54A C55A 120.2(3) . . ?
C55A C54A H54A 119.9 . . ?
O5 C55 C54 124.8(4) . . ?
O5 C55 C56 115.2(4) . . ?
C54 C55 C56 120.1(3) . . ?
O7 C55A C54A 115.8(3) . . ?
O7 C55A C56A 123.8(3) . . ?
C54A C55A C56A 120.4(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(4) . . ?
C57 C56 H56 120.2 . . ?
C55A C56A H56A 120.8 . . ?
C57A C56A C55A 118.4(3) . . ?
C57A C56A H56A 120.8 . . ?
C52 C57 H57 119.1 . . ?
C56 C57 C52 121.7(3) . . ?
C56 C57 H57 119.1 . . ?
C52A C57A C56A 122.1(3) . . ?
C52A C57A H57A 119.0 . . ?
C56A C57A H57A 119.0 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O7 C58A H58D 109.5 . . ?
O7 C58A H58E 109.5 . . ?
O7 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
N9 C59 C45 116.5(3) . . ?
N9 C59 C60 122.3(3) . . ?
C60 C59 C45 121.2(3) . . ?
N10 C59A C45A 116.3(3) . . ?
N10 C59A C60A 122.6(3) . . ?
C60A C59A C45A 121.1(3) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.8(3) . . ?
C61 C60 H60 120.6 . . ?
C59A C60A H60A 120.4 . . ?
C61A C60A C59A 119.2(3) . . ?
C61A C60A H60A 120.4 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 H61 120.4 . . ?
C60A C61A H61A 120.6 . . ?
C60A C61A C62A 118.7(3) . . ?
C62A C61A H61A 120.6 . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(3) . . ?
C63 C62 H62 120.1 . . ?
C61A C62A H62A 119.9 . . ?
C61A C62A C63A 120.2(3) . . ?
C63A C62A H62A 119.9 . . ?
N9 C63 C62 121.4(3) . . ?
N9 C63 C64 118.6(3) . . ?
C62 C63 C64 120.0(3) . . ?
N10 C63A C62A 121.2(3) . . ?
N10 C63A C64A 118.5(3) . . ?
C62A C63A C64A 120.3(3) . . ?
C65 C64 C63 122.0(3) . . ?
C65 C64 C69 118.4(3) . . ?
C69 C64 C63 119.6(3) . . ?
C65A C64A C63A 120.3(3) . . ?
C69A C64A C63A 121.3(3) . . ?
C69A C64A C65A 118.3(3) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.1(3) . . ?
C66 C65 H65 119.5 . . ?
C64A C65A H65A 119.5 . . ?
C66A C65A C64A 121.0(3) . . ?
C66A C65A H65A 119.5 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.5(3) . . ?
C67 C66 H66 120.3 . . ?
C65A C66A H66A 120.0 . . ?
C65A C66A C67A 119.9(3) . . ?
C67A C66A H66A 120.0 . . ?
O6 C67 C66 115.6(3) . . ?
O6 C67 C68 123.9(3) . . ?
C68 C67 C66 120.5(3) . . ?
O8 C67A C66A 115.4(3) . . ?
O8 C67A C68A 124.1(3) . . ?
C66A C67A C68A 120.5(3) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.3(3) . . ?
C69 C68 H68 120.3 . . ?
C67A C68A H68A 120.5 . . ?
C69A C68A C67A 118.9(3) . . ?
C69A C68A H68A 120.5 . . ?
C64 C69 H69 119.4 . . ?
C68 C69 C64 121.2(3) . . ?
C68 C69 H69 119.4 . . ?
C64A C69A H69A 119.4 . . ?
C68A C69A C64A 121.2(3) . . ?
C68A C69A H69A 119.4 . . ?
O6 C70 H70A 109.5 . . ?
O6 C70 H70B 109.5 . . ?
O6 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C70A H70D 109.5 . . ?
O8 C70A H70E 109.5 . . ?
O8 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
N1 Mn02 N3 145.31(9) . . ?
N2 Mn02 N1 73.04(9) . . ?
N2 Mn02 N3 72.29(9) . . ?
N2 Mn02 N4 107.15(10) . . ?
N2 Mn02 N6 107.09(10) . . ?
N4 Mn02 N1 110.05(9) . . ?
N4 Mn02 N3 81.55(9) . . ?
N4 Mn02 N6 145.77(9) . . ?
N5 Mn02 N1 106.07(9) . . ?
N5 Mn02 N2 178.91(11) . . ?
N5 Mn02 N3 108.59(10) . . ?
N5 Mn02 N4 73.71(10) . . ?
N5 Mn02 N6 72.06(10) . . ?
N6 Mn02 N1 79.88(9) . . ?
N6 Mn02 N3 109.31(9) . . ?
C20 O1 C23 117.0(3) . . ?
C32 O2 C35 116.6(3) . . ?
C20A O3 C23A 117.2(3) . . ?
C32A O4 C35A 118.3(3) . . ?
C12 N1 Mn02 110.27(19) . . ?
C16 N1 Mn02 127.8(2) . . ?
C16 N1 C12 117.8(3) . . ?
C9 N2 Mn02 120.3(2) . . ?
C10 N2 Mn02 119.9(2) . . ?
C10 N2 C9 119.8(3) . . ?
C24 N3 Mn02 110.8(2) . . ?
C24 N3 C28 118.3(3) . . ?
C28 N3 Mn02 127.6(2) . . ?
C24A N4 Mn02 110.6(2) . . ?
C28A N4 Mn02 126.9(2) . . ?
C28A N4 C24A 117.7(3) . . ?
C9A N5 Mn02 121.1(2) . . ?
C9A N5 C10A 119.5(3) . . ?
C10A N5 Mn02 119.3(2) . . ?
C12A N6 Mn02 110.2(2) . . ?
C16A N6 Mn02 125.0(2) . . ?
C16A N6 C12A 118.6(3) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.5(3) . . ?
C2A C1A H1A 120.2 . . ?
C6A C1A H1A 120.2 . . ?
C6A C1A C2A 119.6(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1A C2A H2A 119.7 . . ?
C1A C2A C3A 120.6(4) . . ?
C3A C2A H2A 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.1(4) . . ?
C4A C3A H3A 119.9 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C7 120.9(3) . . ?
C5 C4 C7 120.0(3) . . ?
C3A C4A C7A 120.1(3) . . ?
C5A C4A C3A 118.5(3) . . ?
C5A C4A C7A 121.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0(4) . . ?
C6A C5A H5A 120.0 . . ?
C1 C6 C5 121.2(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C1A C6A C5A 121.1(4) . . ?
C1A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C8 C7 C4 121.4(3) . . ?
C8 C7 C11 117.3(3) . . ?
C11 C7 C4 121.3(3) . . ?
C8A C7A C4A 121.5(3) . . ?
C8A C7A C11A 117.5(3) . . ?
C11A C7A C4A 120.9(3) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A C7A 119.6(3) . . ?
C9A C8A H8A 120.2 . . ?
N2 C9 C8 121.2(3) . . ?
N2 C9 C24 116.4(3) . . ?
C8 C9 C24 122.5(3) . . ?
N5 C9A C8A 121.7(3) . . ?
N5 C9A C12A 114.9(3) . . ?
C8A C9A C12A 123.4(3) . . ?
N2 C10 C11 121.3(3) . . ?
N2 C10 C12 116.8(3) . . ?
C11 C10 C12 121.9(3) . . ?
N5 C10A C11A 121.8(3) . . ?
N5 C10A C24A 115.6(3) . . ?
C11A C10A C24A 122.6(3) . . ?
C7 C11 H11 119.9 . . ?
C10 C11 C7 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C7A C11A H11A 120.0 . . ?
C10A C11A C7A 119.9(3) . . ?
C10A C11A H11A 120.0 . . ?
N1 C12 C10 116.2(3) . . ?
N1 C12 C13 122.7(3) . . ?
C13 C12 C10 121.1(3) . . ?
N6 C12A C9A 116.0(3) . . ?
N6 C12A C13A 122.0(3) . . ?
C13A C12A C9A 121.9(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A C12A 118.9(3) . . ?
C14A C13A H13A 120.5 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.3(3) . . ?
C15 C14 H14 120.9 . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.2(3) . . ?
C15A C14A H14A 120.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14A C15A H15A 120.1 . . ?
C14A C15A C16A 119.7(3) . . ?
C16A C15A H15A 120.1 . . ?
N1 C16 C15 120.9(3) . . ?
N1 C16 C17 119.7(3) . . ?
C15 C16 C17 119.4(3) . . ?
N6 C16A C15A 121.3(3) . . ?
N6 C16A C17A 117.7(3) . . ?
C15A C16A C17A 121.0(3) . . ?
C18 C17 C16 122.2(3) . . ?
C18 C17 C22 117.5(3) . . ?
C22 C17 C16 120.2(3) . . ?
C18A C17A C16A 120.5(3) . . ?
C18A C17A C22A 118.2(3) . . ?
C22A C17A C16A 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A C17A 121.3(3) . . ?
C19A C18A H18A 119.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A C18A 119.4(3) . . ?
C20A C19A H19A 120.3 . . ?
O1 C20 C19 115.0(3) . . ?
O1 C20 C21 125.0(3) . . ?
C21 C20 C19 120.1(3) . . ?
O3 C20A C19A 124.3(3) . . ?
O3 C20A C21A 115.5(3) . . ?
C19A C20A C21A 120.2(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C20A C21A H21A 120.1 . . ?
C22A C21A C20A 119.7(3) . . ?
C22A C21A H21A 120.1 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.1(4) . . ?
C21 C22 H22 119.0 . . ?
C17A C22A H22A 119.5 . . ?
C21A C22A C17A 121.0(3) . . ?
C21A C22A H22A 119.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C23A H23D 109.5 . . ?
O3 C23A H23E 109.5 . . ?
O3 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N3 C24 C9 116.3(3) . . ?
N3 C24 C25 122.7(3) . . ?
C25 C24 C9 121.1(3) . . ?
N4 C24A C10A 115.8(3) . . ?
N4 C24A C25A 123.2(3) . . ?
C25A C24A C10A 121.1(3) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C24A C25A H25A 120.6 . . ?
C26A C25A C24A 118.8(3) . . ?
C26A C25A H25A 120.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25A C26A H26A 120.8 . . ?
C25A C26A C27A 118.5(3) . . ?
C27A C26A H26A 120.8 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A C26A 120.3(3) . . ?
C28A C27A H27A 119.9 . . ?
N3 C28 C27 121.5(3) . . ?
N3 C28 C29 118.9(3) . . ?
C27 C28 C29 119.6(3) . . ?
N4 C28A C27A 121.5(3) . . ?
N4 C28A C29A 118.6(3) . . ?
C27A C28A C29A 119.9(3) . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 C34 118.1(3) . . ?
C34 C29 C28 122.2(3) . . ?
C30A C29A C28A 120.4(3) . . ?
C34A C29A C28A 121.6(3) . . ?
C34A C29A C30A 118.0(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C29A C30A H30A 119.5 . . ?
C31A C30A C29A 121.0(3) . . ?
C31A C30A H30A 119.5 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(3) . . ?
C32 C31 H31 120.6 . . ?
C30A C31A H31A 120.2 . . ?
C30A C31A C32A 119.6(3) . . ?
C32A C31A H31A 120.2 . . ?
O2 C32 C31 124.3(3) . . ?
O2 C32 C33 115.1(3) . . ?
C31 C32 C33 120.6(3) . . ?
O4 C32A C31A 114.8(3) . . ?
O4 C32A C33A 124.7(3) . . ?
C33A C32A C31A 120.5(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A C32A 118.7(3) . . ?
C34A C33A H33A 120.6 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29A C34A C33A 122.0(3) . . ?
C29A C34A H34A 119.0 . . ?
C33A C34A H34A 119.0 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C35A H35D 109.5 . . ?
O4 C35A H35E 109.5 . . ?
O4 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O19 S1 O20 117.8(2) . . ?
O19 S1 N16 117.13(17) . . ?
O19 S1 C063 105.2(2) . . ?
O20 S1 N16 109.15(18) . . ?
O20 S1 C063 104.1(2) . . ?
N16 S1 C063 101.1(2) . . ?
O17 S2 N16 107.46(17) . . ?
O17 S2 C05X 102.85(18) . . ?
O18 S2 O17 118.84(18) . . ?
O18 S2 N16 116.49(17) . . ?
O18 S2 C05X 104.58(18) . . ?
N16 S2 C05X 104.68(18) . . ?
S1 N16 S2 126.38(19) . . ?
F4 C05X S2 111.3(3) . . ?
F4 C05X F5 108.3(3) . . ?
F4 C05X F6 108.8(3) . . ?
F5 C05X S2 110.9(3) . . ?
F6 C05X S2 109.5(3) . . ?
F6 C05X F5 108.0(3) . . ?
F1 C063 S1 114.8(6) . . ?
F1 C063 F2 110.1(8) . . ?
F1 C063 F3 105.6(6) . . ?
F1A C063 S1 106.1(8) . . ?
F2 C063 S1 114.4(9) . . ?
F2 C063 F3 107.4(7) . . ?
F2A C063 S1 103.0(13) . . ?
F2A C063 F1A 105.2(10) . . ?
F3 C063 S1 103.6(7) . . ?
F3A C063 S1 120.9(11) . . ?
F3A C063 F1A 109.0(8) . . ?
F3A C063 F2A 111.4(12) . . ?
O15 S3 N15 112.7(3) . . ?
O15 S3 C066 104.6(4) . . ?
O16 S3 O15 118.0(3) . . ?
O16 S3 N15 110.6(2) . . ?
O16 S3 C066 105.0(3) . . ?
N15 S3 C066 104.5(2) . . ?
O15A S3A N15 120.2(11) . . ?
O15A S3A C0 106.2(14) . . ?
O16A S3A O15A 111.6(16) . . ?
O16A S3A N15 123.8(13) . . ?
O16A S3A C0 104.3(15) . . ?
N15 S3A C0 81.5(8) . . ?
O13 S4 O14 118.3(2) . . ?
O13 S4 N15 112.0(2) . . ?
O13 S4 C065 105.6(3) . . ?
O14 S4 N15 115.7(2) . . ?
O14 S4 C065 104.5(2) . . ?
N15 S4 C065 97.4(2) . . ?
S3 N15 S4 128.9(2) . . ?
S4 N15 S3A 99.5(4) . . ?
F7A C0 S3A 120.0(18) . . ?
F7A C0 F8A 95.0(16) . . ?
F7A C0 F9A 95.6(16) . . ?
F8A C0 S3A 95.6(14) . . ?
F9A C0 S3A 143.2(18) . . ?
F9A C0 F8A 90.0(15) . . ?
F10 C065 S4 111.7(3) . . ?
F10 C065 F11 108.0(5) . . ?
F11 C065 S4 107.3(4) . . ?
F12 C065 S4 112.8(4) . . ?
F12 C065 F10 108.8(4) . . ?
F12 C065 F11 108.0(4) . . ?
F7 C066 S3 110.1(4) . . ?
F8 C066 S3 113.6(5) . . ?
F8 C066 F7 110.6(6) . . ?
F8 C066 F9 101.3(5) . . ?
F9 C066 S3 111.7(5) . . ?
F9 C066 F7 109.1(5) . . ?
O11 S5 N14 115.59(17) . . ?
O11 S5 C054 105.64(19) . . ?
O12 S5 O11 118.76(17) . . ?
O12 S5 N14 107.47(17) . . ?
O12 S5 C054 102.87(19) . . ?
N14 S5 C054 104.78(17) . . ?
O9 S6 O10 119.36(18) . . ?
O9 S6 N14 115.99(17) . . ?
O9 S6 C05W 105.0(2) . . ?
O10 S6 N14 107.92(18) . . ?
O10 S6 C05W 102.64(18) . . ?
N14 S6 C05W 103.80(18) . . ?
S5 N14 S6 124.2(2) . . ?
F16 C05W S6 112.1(3) . . ?
F17 C05W S6 110.9(3) . . ?
F17 C05W F16 108.2(4) . . ?
F17 C05W F18 108.4(3) . . ?
F18 C05W S6 109.2(3) . . ?
F18 C05W F16 107.9(3) . . ?
F13 C054 S5 109.3(3) . . ?
F14 C054 S5 112.5(3) . . ?
F14 C054 F13 108.0(3) . . ?
F14 C054 F15 107.7(3) . . ?
F15 C054 S5 112.7(3) . . ?
F15 C054 F13 106.4(3) . . ?
O21 S7 O22 117.50(18) . . ?
O21 S7 N13 112.21(19) . . ?
O21 S7 C061 105.1(2) . . ?
O22 S7 N13 116.08(17) . . ?
O22 S7 C061 104.8(2) . . ?
N13 S7 C061 98.08(19) . . ?
O23 S8 N13 107.64(17) . . ?
O23 S8 C05J 103.31(19) . . ?
O24 S8 O23 119.5(2) . . ?
O24 S8 N13 114.8(2) . . ?
O24 S8 C05J 104.9(2) . . ?
N13 S8 C05J 105.1(2) . . ?
S8 N13 S7 124.5(2) . . ?
F22 C05J S8 112.4(3) . . ?
F22 C05J F23 108.9(4) . . ?
F22 C05J F24 108.4(3) . . ?
F23 C05J S8 110.6(3) . . ?
F23 C05J F24 107.3(4) . . ?
F24 C05J S8 109.1(3) . . ?
F19 C061 S7 112.3(3) . . ?
F20 C061 S7 110.0(3) . . ?
F20 C061 F19 107.3(4) . . ?
F21 C061 S7 111.6(3) . . ?
F21 C061 F19 107.1(4) . . ?
F21 C061 F20 108.3(4) . . ?

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
Mn01 N7 C47 C44 25.4(3) . . . . ?
Mn01 N7 C47 C48 -153.8(3) . . . . ?
Mn01 N7 C51 C50 147.5(3) . . . . ?
Mn01 N7 C51 C52 -34.9(4) . . . . ?
Mn01 N8 C44 C43 178.2(2) . . . . ?
Mn01 N8 C44 C47 -1.2(4) . . . . ?
Mn01 N8 C45 C46 179.8(2) . . . . ?
Mn01 N8 C45 C59 -2.2(4) . . . . ?
Mn01 N9 C59 C45 20.7(3) . . . . ?
Mn01 N9 C59 C60 -159.0(3) . . . . ?
Mn01 N9 C63 C62 156.0(2) . . . . ?
Mn01 N9 C63 C64 -24.7(4) . . . . ?
Mn01 N10 C59A C45A 21.7(3) . . . . ?
Mn01 N10 C59A C60A -157.2(3) . . . . ?
Mn01 N10 C63A C62A 152.5(2) . . . . ?
Mn01 N10 C63A C64A -29.2(4) . . . . ?
Mn01 N11 C44A C43A 178.4(2) . . . . ?
Mn01 N11 C44A C47A -0.2(4) . . . . ?
Mn01 N11 C45A C46A -179.8(2) . . . . ?
Mn01 N11 C45A C59A -2.4(4) . . . . ?
Mn01 N12 C47A C44A 26.4(3) . . . . ?
Mn01 N12 C47A C48A -151.9(3) . . . . ?
Mn01 N12 C51A C50A 145.1(3) . . . . ?
Mn01 N12 C51A C52A -36.3(4) . . . . ?
O5 C55 C56 C57 -178.3(3) . . . . ?
O6 C67 C68 C69 177.8(3) . . . . ?
O7 C55A C56A C57A -177.7(3) . . . . ?
O8 C67A C68A C69A -175.8(3) . . . . ?
N7 C47 C48 C49 0.5(5) . . . . ?
N7 C51 C52 C53 143.6(3) . . . . ?
N7 C51 C52 C57 -39.1(4) . . . . ?
N8 C44 C47 N7 -18.3(4) . . . . ?
N8 C44 C47 C48 160.9(3) . . . . ?
N8 C45 C46 C42 2.1(5) . . . . ?
N8 C45 C59 N9 -13.5(4) . . . . ?
N8 C45 C59 C60 166.2(3) . . . . ?
N9 C59 C60 C61 -0.2(5) . . . . ?
N9 C63 C64 C65 -46.9(4) . . . . ?
N9 C63 C64 C69 134.2(3) . . . . ?
N10 C59A C60A C61A 0.0(5) . . . . ?
N10 C63A C64A C65A 137.8(3) . . . . ?
N10 C63A C64A C69A -45.3(4) . . . . ?
N11 C44A C47A N12 -19.1(4) . . . . ?
N11 C44A C47A C48A 159.2(3) . . . . ?
N11 C45A C46A C42A 2.0(5) . . . . ?
N11 C45A C59A N10 -14.3(4) . . . . ?
N11 C45A C59A C60A 164.6(3) . . . . ?
N12 C47A C48A C49A 1.8(5) . . . . ?
N12 C51A C52A C53A 143.9(3) . . . . ?
N12 C51A C52A C57A -37.1(4) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C36A C37A C38A C39A -0.2(6) . . . . ?
C37 C36 C41 C40 -1.0(6) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C37 C38 C39 C42 179.7(3) . . . . ?
C37A C36A C41A C40A -1.3(7) . . . . ?
C37A C38A C39A C40A -1.3(6) . . . . ?
C37A C38A C39A C42A 175.6(4) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C38 C39 C42 C43 33.3(5) . . . . ?
C38 C39 C42 C46 -143.7(4) . . . . ?
C38A C39A C40A C41A 1.6(6) . . . . ?
C38A C39A C42A C43A -22.5(5) . . . . ?
C38A C39A C42A C46A 159.8(3) . . . . ?
C39 C40 C41 C36 0.7(6) . . . . ?
C39 C42 C43 C44 -177.2(3) . . . . ?
C39 C42 C46 C45 175.2(3) . . . . ?
C39A C40A C41A C36A -0.3(6) . . . . ?
C39A C42A C43A C44A -176.9(3) . . . . ?
C39A C42A C46A C45A 175.5(3) . . . . ?
C40 C39 C42 C43 -147.0(3) . . . . ?
C40 C39 C42 C46 35.9(5) . . . . ?
C40A C39A C42A C43A 154.4(3) . . . . ?
C40A C39A C42A C46A -23.4(5) . . . . ?
C41 C36 C37 C38 0.9(6) . . . . ?
C41A C36A C37A C38A 1.6(7) . . . . ?
C42 C39 C40 C41 -179.9(3) . . . . ?
C42 C43 C44 N8 2.0(5) . . . . ?
C42 C43 C44 C47 -178.7(3) . . . . ?
C42A C39A C40A C41A -175.3(4) . . . . ?
C42A C43A C44A N11 0.9(5) . . . . ?
C42A C43A C44A C47A 179.4(3) . . . . ?
C43 C42 C46 C45 -1.9(5) . . . . ?
C43 C44 C47 N7 162.4(3) . . . . ?
C43 C44 C47 C48 -18.4(5) . . . . ?
C43A C42A C46A C45A -2.4(5) . . . . ?
C43A C44A C47A N12 162.3(3) . . . . ?
C43A C44A C47A C48A -19.3(5) . . . . ?
C44 N8 C45 C46 -0.3(5) . . . . ?
C44 N8 C45 C59 177.8(3) . . . . ?
C44 C47 C48 C49 -178.7(3) . . . . ?
C44A N11 C45A C46A 0.0(5) . . . . ?
C44A N11 C45A C59A 177.4(3) . . . . ?
C44A C47A C48A C49A -176.4(3) . . . . ?
C45 N8 C44 C43 -1.8(5) . . . . ?
C45 N8 C44 C47 178.9(3) . . . . ?
C45 C59 C60 C61 -179.8(3) . . . . ?
C45A N11 C44A C43A -1.5(5) . . . . ?
C45A N11 C44A C47A 180.0(3) . . . . ?
C45A C59A C60A C61A -178.8(3) . . . . ?
C46 C42 C43 C44 -0.1(5) . . . . ?
C46 C45 C59 N9 164.5(3) . . . . ?
C46 C45 C59 C60 -15.8(5) . . . . ?
C46A C42A C43A C44A 1.0(5) . . . . ?
C46A C45A C59A N10 163.1(3) . . . . ?
C46A C45A C59A C60A -18.0(5) . . . . ?
C47 N7 C51 C50 -2.8(5) . . . . ?
C47 N7 C51 C52 174.7(3) . . . . ?
C47 C48 C49 C50 -1.5(5) . . . . ?
C47A N12 C51A C50A -4.4(5) . . . . ?
C47A N12 C51A C52A 174.2(3) . . . . ?
C47A C48A C49A C50A -2.9(5) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C48A C49A C50A C51A 0.5(5) . . . . ?
C49 C50 C51 N7 1.8(5) . . . . ?
C49 C50 C51 C52 -175.7(3) . . . . ?
C49A C50A C51A N12 3.3(5) . . . . ?
C49A C50A C51A C52A -175.3(3) . . . . ?
C50 C51 C52 C53 -38.9(5) . . . . ?
C50 C51 C52 C57 138.5(3) . . . . ?
C50A C51A C52A C53A -37.4(5) . . . . ?
C50A C51A C52A C57A 141.5(3) . . . . ?
C51 N7 C47 C44 -179.1(3) . . . . ?
C51 N7 C47 C48 1.7(5) . . . . ?
C51 C52 C53 C54 179.1(3) . . . . ?
C51 C52 C57 C56 -177.5(3) . . . . ?
C51A N12 C47A C44A -179.8(3) . . . . ?
C51A N12 C47A C48A 1.9(5) . . . . ?
C51A C52A C53A C54A -178.0(3) . . . . ?
C51A C52A C57A C56A 178.4(3) . . . . ?
C52 C53 C54 C55 -1.6(5) . . . . ?
C52A C53A C54A C55A -1.0(5) . . . . ?
C53 C52 C57 C56 -0.1(5) . . . . ?
C53 C54 C55 O5 179.8(3) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C53A C52A C57A C56A -2.6(5) . . . . ?
C53A C54A C55A O7 178.2(3) . . . . ?
C53A C54A C55A C56A -1.7(5) . . . . ?
C54 C55 C56 C57 1.5(5) . . . . ?
C54A C55A C56A C57A 2.1(5) . . . . ?
C55 C56 C57 C52 -1.4(5) . . . . ?
C55A C56A C57A C52A 0.1(5) . . . . ?
C57 C52 C53 C54 1.6(5) . . . . ?
C57A C52A C53A C54A 3.1(5) . . . . ?
C58 O5 C55 C54 1.7(5) . . . . ?
C58 O5 C55 C56 -178.5(3) . . . . ?
C58A O7 C55A C54A -174.9(3) . . . . ?
C58A O7 C55A C56A 4.9(5) . . . . ?
C59 N9 C63 C62 -0.9(5) . . . . ?
C59 N9 C63 C64 178.4(3) . . . . ?
C59 C45 C46 C42 -175.8(3) . . . . ?
C59 C60 C61 C62 -1.5(5) . . . . ?
C59A N10 C63A C62A -2.1(4) . . . . ?
C59A N10 C63A C64A 176.3(3) . . . . ?
C59A C45A C46A C42A -175.3(3) . . . . ?
C59A C60A C61A C62A -0.7(5) . . . . ?
C60 C61 C62 C63 1.9(5) . . . . ?
C60A C61A C62A C63A 0.0(5) . . . . ?
C61 C62 C63 N9 -0.7(5) . . . . ?
C61 C62 C63 C64 -180.0(3) . . . . ?
C61A C62A C63A N10 1.4(5) . . . . ?
C61A C62A C63A C64A -176.9(3) . . . . ?
C62 C63 C64 C65 132.4(3) . . . . ?
C62 C63 C64 C69 -46.5(4) . . . . ?
C62A C63A C64A C65A -43.9(4) . . . . ?
C62A C63A C64A C69A 133.0(3) . . . . ?
C63 N9 C59 C45 -179.0(3) . . . . ?
C63 N9 C59 C60 1.4(5) . . . . ?
C63 C64 C65 C66 179.2(3) . . . . ?
C63 C64 C69 C68 -178.5(3) . . . . ?
C63A N10 C59A C45A -179.8(3) . . . . ?
C63A N10 C59A C60A 1.4(5) . . . . ?
C63A C64A C65A C66A -179.4(3) . . . . ?
C63A C64A C69A C68A -178.8(3) . . . . ?
C64 C65 C66 C67 -0.4(5) . . . . ?
C64A C65A C66A C67A -1.7(5) . . . . ?
C65 C64 C69 C68 2.5(5) . . . . ?
C65 C66 C67 O6 -177.2(3) . . . . ?
C65 C66 C67 C68 2.1(5) . . . . ?
C65A C64A C69A C68A -1.9(5) . . . . ?
C65A C66A C67A O8 177.5(3) . . . . ?
C65A C66A C67A C68A -2.1(5) . . . . ?
C66 C67 C68 C69 -1.5(5) . . . . ?
C66A C67A C68A C69A 3.8(5) . . . . ?
C67 C68 C69 C64 -0.9(5) . . . . ?
C67A C68A C69A C64A -1.8(5) . . . . ?
C69 C64 C65 C66 -1.8(5) . . . . ?
C69A C64A C65A C66A 3.7(5) . . . . ?
C70 O6 C67 C66 173.5(3) . . . . ?
C70 O6 C67 C68 -5.8(5) . . . . ?
C70A O8 C67A C66A 179.2(3) . . . . ?
C70A O8 C67A C68A -1.2(5) . . . . ?
Mn02 N1 C12 C10 -21.1(3) . . . . ?
Mn02 N1 C12 C13 158.2(3) . . . . ?
Mn02 N1 C16 C15 -152.8(2) . . . . ?
Mn02 N1 C16 C17 29.8(4) . . . . ?
Mn02 N2 C9 C8 -177.7(2) . . . . ?
Mn02 N2 C9 C24 3.7(4) . . . . ?
Mn02 N2 C10 C11 -179.7(2) . . . . ?
Mn02 N2 C10 C12 1.4(4) . . . . ?
Mn02 N3 C24 C9 -21.1(3) . . . . ?
Mn02 N3 C24 C25 159.7(3) . . . . ?
Mn02 N3 C28 C27 -157.2(2) . . . . ?
Mn02 N3 C28 C29 22.9(4) . . . . ?
Mn02 N4 C24A C10A -25.3(3) . . . . ?
Mn02 N4 C24A C25A 154.0(3) . . . . ?
Mn02 N4 C28A C27A -149.8(2) . . . . ?
Mn02 N4 C28A C29A 31.4(4) . . . . ?
Mn02 N5 C9A C8A -176.1(2) . . . . ?
Mn02 N5 C9A C12A 3.0(4) . . . . ?
Mn02 N5 C10A C11A 176.5(2) . . . . ?
Mn02 N5 C10A C24A -2.1(4) . . . . ?
Mn02 N6 C12A C9A -25.5(3) . . . . ?
Mn02 N6 C12A C13A 151.8(3) . . . . ?
Mn02 N6 C16A C15A -144.9(3) . . . . ?
Mn02 N6 C16A C17A 34.8(4) . . . . ?
O1 C20 C21 C22 179.8(3) . . . . ?
O2 C32 C33 C34 176.1(3) . . . . ?
O3 C20A C21A C22A -177.8(3) . . . . ?
O4 C32A C33A C34A 177.2(3) . . . . ?
N1 C12 C13 C14 -0.4(5) . . . . ?
N1 C16 C17 C18 41.7(4) . . . . ?
N1 C16 C17 C22 -141.6(3) . . . . ?
N2 C9 C24 N3 13.3(4) . . . . ?
N2 C9 C24 C25 -167.5(3) . . . . ?
N2 C10 C11 C7 -1.2(5) . . . . ?
N2 C10 C12 N1 14.7(4) . . . . ?
N2 C10 C12 C13 -164.6(3) . . . . ?
N3 C24 C25 C26 1.1(5) . . . . ?
N3 C28 C29 C30 -134.2(3) . . . . ?
N3 C28 C29 C34 46.6(4) . . . . ?
N4 C24A C25A C26A 1.0(5) . . . . ?
N4 C28A C29A C30A -139.9(3) . . . . ?
N4 C28A C29A C34A 42.1(4) . . . . ?
N5 C9A C12A N6 16.8(4) . . . . ?
N5 C9A C12A C13A -160.5(3) . . . . ?
N5 C10A C11A C7A -1.5(5) . . . . ?
N5 C10A C24A N4 19.6(4) . . . . ?
N5 C10A C24A C25A -159.7(3) . . . . ?
N6 C12A C13A C14A -2.2(5) . . . . ?
N6 C16A C17A C18A 38.6(4) . . . . ?
N6 C16A C17A C22A -142.0(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1A C2A C3A C4A 0.9(6) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C7 -179.5(3) . . . . ?
C2A C1A C6A C5A -1.0(7) . . . . ?
C2A C3A C4A C5A -2.1(5) . . . . ?
C2A C3A C4A C7A 175.0(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C3 C4 C7 C8 -32.1(5) . . . . ?
C3 C4 C7 C11 147.5(3) . . . . ?
C3A C4A C5A C6A 1.7(6) . . . . ?
C3A C4A C7A C8A -146.9(3) . . . . ?
C3A C4A C7A C11A 29.3(5) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C7 C8 C9 -177.1(3) . . . . ?
C4 C7 C11 C10 179.6(3) . . . . ?
C4A C5A C6A C1A -0.2(6) . . . . ?
C4A C7A C8A C9A 174.2(3) . . . . ?
C4A C7A C11A C10A -173.9(3) . . . . ?
C5 C4 C7 C8 147.3(3) . . . . ?
C5 C4 C7 C11 -33.1(5) . . . . ?
C5A C4A C7A C8A 30.1(5) . . . . ?
C5A C4A C7A C11A -153.7(3) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C6A C1A C2A C3A 0.6(6) . . . . ?
C7 C4 C5 C6 -179.8(3) . . . . ?
C7 C8 C9 N2 -4.0(5) . . . . ?
C7 C8 C9 C24 174.6(3) . . . . ?
C7A C4A C5A C6A -175.3(4) . . . . ?
C7A C8A C9A N5 0.8(5) . . . . ?
C7A C8A C9A C12A -178.2(3) . . . . ?
C8 C7 C11 C10 -0.7(5) . . . . ?
C8 C9 C24 N3 -165.3(3) . . . . ?
C8 C9 C24 C25 13.9(5) . . . . ?
C8A C7A C11A C10A 2.4(5) . . . . ?
C8A C9A C12A N6 -164.1(3) . . . . ?
C8A C9A C12A C13A 18.5(5) . . . . ?
C9 N2 C10 C11 0.6(5) . . . . ?
C9 N2 C10 C12 -178.3(3) . . . . ?
C9 C24 C25 C26 -178.1(3) . . . . ?
C9A N5 C10A C11A 0.2(5) . . . . ?
C9A N5 C10A C24A -178.4(3) . . . . ?
C9A C12A C13A C14A 175.0(3) . . . . ?
C10 N2 C9 C8 2.0(5) . . . . ?
C10 N2 C9 C24 -176.6(3) . . . . ?
C10 C12 C13 C14 178.8(3) . . . . ?
C10A N5 C9A C8A 0.2(5) . . . . ?
C10A N5 C9A C12A 179.2(3) . . . . ?
C10A C24A C25A C26A -179.8(3) . . . . ?
C11 C7 C8 C9 3.2(5) . . . . ?
C11 C10 C12 N1 -164.2(3) . . . . ?
C11 C10 C12 C13 16.5(5) . . . . ?
C11A C7A C8A C9A -2.1(5) . . . . ?
C11A C10A C24A N4 -159.0(3) . . . . ?
C11A C10A C24A C25A 21.7(5) . . . . ?
C12 N1 C16 C15 2.1(4) . . . . ?
C12 N1 C16 C17 -175.3(3) . . . . ?
C12 C10 C11 C7 177.7(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C12A N6 C16A C15A 4.5(5) . . . . ?
C12A N6 C16A C17A -175.8(3) . . . . ?
C12A C13A C14A C15A 3.5(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C13A C14A C15A C16A -0.9(6) . . . . ?
C14 C15 C16 N1 -2.1(5) . . . . ?
C14 C15 C16 C17 175.3(3) . . . . ?
C14A C15A C16A N6 -3.2(5) . . . . ?
C14A C15A C16A C17A 177.1(3) . . . . ?
C15 C16 C17 C18 -135.8(3) . . . . ?
C15 C16 C17 C22 40.9(4) . . . . ?
C15A C16A C17A C18A -141.6(3) . . . . ?
C15A C16A C17A C22A 37.8(5) . . . . ?
C16 N1 C12 C10 179.9(3) . . . . ?
C16 N1 C12 C13 -0.8(5) . . . . ?
C16 C17 C18 C19 177.1(3) . . . . ?
C16 C17 C22 C21 -178.1(3) . . . . ?
C16A N6 C12A C9A -179.1(3) . . . . ?
C16A N6 C12A C13A -1.8(5) . . . . ?
C16A C17A C18A C19A -178.7(3) . . . . ?
C16A C17A C22A C21A 177.8(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C17A C18A C19A C20A 1.0(5) . . . . ?
C18 C17 C22 C21 -1.2(5) . . . . ?
C18 C19 C20 O1 179.2(3) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C18A C17A C22A C21A -2.7(5) . . . . ?
C18A C19A C20A O3 176.9(3) . . . . ?
C18A C19A C20A C21A -2.9(5) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C19A C20A C21A C22A 2.0(5) . . . . ?
C20 C21 C22 C17 0.7(5) . . . . ?
C20A C21A C22A C17A 0.9(5) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
C22A C17A C18A C19A 1.8(5) . . . . ?
C23 O1 C20 C19 -175.7(3) . . . . ?
C23 O1 C20 C21 5.3(5) . . . . ?
C23A O3 C20A C19A -2.3(5) . . . . ?
C23A O3 C20A C21A 177.5(3) . . . . ?
C24 N3 C28 C27 0.1(5) . . . . ?
C24 N3 C28 C29 -179.7(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C24A N4 C28A C27A 2.9(4) . . . . ?
C24A N4 C28A C29A -176.0(3) . . . . ?
C24A C10A C11A C7A 177.0(3) . . . . ?
C24A C25A C26A C27A 1.0(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C25A C26A C27A C28A -1.0(5) . . . . ?
C26 C27 C28 N3 1.2(5) . . . . ?
C26 C27 C28 C29 -179.0(3) . . . . ?
C26A C27A C28A N4 -1.0(5) . . . . ?
C26A C27A C28A C29A 177.8(3) . . . . ?
C27 C28 C29 C30 46.0(4) . . . . ?
C27 C28 C29 C34 -133.2(3) . . . . ?
C27A C28A C29A C30A 41.2(4) . . . . ?
C27A C28A C29A C34A -136.7(3) . . . . ?
C28 N3 C24 C9 178.0(3) . . . . ?
C28 N3 C24 C25 -1.2(5) . . . . ?
C28 C29 C30 C31 177.3(3) . . . . ?
C28 C29 C34 C33 -179.0(3) . . . . ?
C28A N4 C24A C10A 177.8(3) . . . . ?
C28A N4 C24A C25A -2.9(4) . . . . ?
C28A C29A C30A C31A 179.0(3) . . . . ?
C28A C29A C34A C33A -179.9(3) . . . . ?
C29 C30 C31 C32 1.9(5) . . . . ?
C29A C30A C31A C32A 0.9(5) . . . . ?
C30 C29 C34 C33 1.8(5) . . . . ?
C30 C31 C32 O2 -177.6(3) . . . . ?
C30 C31 C32 C33 1.4(5) . . . . ?
C30A C29A C34A C33A 2.1(5) . . . . ?
C30A C31A C32A O4 -178.0(3) . . . . ?
C30A C31A C32A C33A 2.2(5) . . . . ?
C31 C32 C33 C34 -3.1(5) . . . . ?
C31A C32A C33A C34A -3.0(5) . . . . ?
C32 C33 C34 C29 1.4(5) . . . . ?
C32A C33A C34A C29A 0.8(5) . . . . ?
C34 C29 C30 C31 -3.5(5) . . . . ?
C34A C29A C30A C31A -3.0(5) . . . . ?
C35 O2 C32 C31 7.6(5) . . . . ?
C35 O2 C32 C33 -171.5(3) . . . . ?
C35A O4 C32A C31A 176.3(3) . . . . ?
C35A O4 C32A C33A -3.9(5) . . . . ?
O17 S2 N16 S1 -152.7(2) . . . . ?
O17 S2 C05X F4 -179.1(3) . . . . ?
O17 S2 C05X F5 -58.4(3) . . . . ?
O17 S2 C05X F6 60.7(3) . . . . ?
O18 S2 N16 S1 -16.5(3) . . . . ?
O18 S2 C05X F4 56.2(3) . . . . ?
O18 S2 C05X F5 176.8(3) . . . . ?
O18 S2 C05X F6 -64.1(3) . . . . ?
O19 S1 N16 S2 -6.5(3) . . . . ?
O19 S1 C063 F1 -67.9(11) . . . . ?
O19 S1 C063 F1A -42.8(12) . . . . ?
O19 S1 C063 F2 60.8(8) . . . . ?
O19 S1 C063 F2A 67.5(11) . . . . ?
O19 S1 C063 F3 177.5(5) . . . . ?
O19 S1 C063 F3A -167.4(14) . . . . ?
O20 S1 N16 S2 130.6(3) . . . . ?
O20 S1 C063 F1 167.6(11) . . . . ?
O20 S1 C063 F1A -167.3(12) . . . . ?
O20 S1 C063 F2 -63.7(8) . . . . ?
O20 S1 C063 F2A -57.0(11) . . . . ?
O20 S1 C063 F3 53.0(6) . . . . ?
O20 S1 C063 F3A 68.1(14) . . . . ?
N16 S1 C063 F1 54.4(11) . . . . ?
N16 S1 C063 F1A 79.5(12) . . . . ?
N16 S1 C063 F2 -176.9(7) . . . . ?
N16 S1 C063 F2A -170.2(11) . . . . ?
N16 S1 C063 F3 -60.2(6) . . . . ?
N16 S1 C063 F3A -45.1(14) . . . . ?
N16 S2 C05X F4 -66.8(3) . . . . ?
N16 S2 C05X F5 53.8(3) . . . . ?
N16 S2 C05X F6 172.9(3) . . . . ?
C05X S2 N16 S1 98.5(3) . . . . ?
C063 S1 N16 S2 -120.1(3) . . . . ?
O13 S4 N15 S3 89.0(4) . . . . ?
O13 S4 N15 S3A 98.0(4) . . . . ?
O13 S4 C065 F10 54.0(4) . . . . ?
O13 S4 C065 F11 -64.2(4) . . . . ?
O13 S4 C065 F12 177.0(3) . . . . ?
O14 S4 N15 S3 -50.8(4) . . . . ?
O14 S4 N15 S3A -41.8(4) . . . . ?
O14 S4 C065 F10 179.6(4) . . . . ?
O14 S4 C065 F11 61.3(4) . . . . ?
O14 S4 C065 F12 -57.5(4) . . . . ?
O15 S3 N15 S4 -16.3(5) . . . . ?
O15 S3 C066 F7 -66.6(5) . . . . ?
O15 S3 C066 F8 168.7(5) . . . . ?
O15 S3 C066 F9 54.8(5) . . . . ?
O15A S3A N15 S4 41.6(14) . . . . ?
O15A S3A C0 F7A -68(2) . . . . ?
O15A S3A C0 F8A -167.1(14) . . . . ?
O15A S3A C0 F9A 95(3) . . . . ?
O16 S3 N15 S4 -150.8(3) . . . . ?
O16 S3 C066 F7 58.2(5) . . . . ?
O16 S3 C066 F8 -66.5(5) . . . . ?
O16 S3 C066 F9 179.6(5) . . . . ?
O16A S3A N15 S4 -113.0(17) . . . . ?
O16A S3A C0 F7A 50(2) . . . . ?
O16A S3A C0 F8A -49.0(18) . . . . ?
O16A S3A C0 F9A -146(3) . . . . ?
N15 S3 C066 F7 174.7(4) . . . . ?
N15 S3 C066 F8 50.0(6) . . . . ?
N15 S3 C066 F9 -63.9(5) . . . . ?
N15 S3A C0 F7A 172.8(19) . . . . ?
N15 S3A C0 F8A 73.8(11) . . . . ?
N15 S3A C0 F9A -24(3) . . . . ?
N15 S4 C065 F10 -61.4(4) . . . . ?
N15 S4 C065 F11 -179.6(4) . . . . ?
N15 S4 C065 F12 61.6(4) . . . . ?
C0 S3A N15 S4 145.5(8) . . . . ?
C065 S4 N15 S3 -160.9(3) . . . . ?
C065 S4 N15 S3A -151.9(4) . . . . ?
C066 S3 N15 S4 96.7(4) . . . . ?
O9 S6 N14 S5 27.3(3) . . . . ?
O9 S6 C05W F16 -66.0(3) . . . . ?
O9 S6 C05W F17 172.9(3) . . . . ?
O9 S6 C05W F18 53.5(3) . . . . ?
O10 S6 N14 S5 164.3(2) . . . . ?
O10 S6 C05W F16 168.5(3) . . . . ?
O10 S6 C05W F17 47.4(3) . . . . ?
O10 S6 C05W F18 -71.9(3) . . . . ?
O11 S5 N14 S6 30.3(3) . . . . ?
O11 S5 C054 F13 65.3(3) . . . . ?
O11 S5 C054 F14 -174.7(3) . . . . ?
O11 S5 C054 F15 -52.7(3) . . . . ?
O12 S5 N14 S6 165.6(2) . . . . ?
O12 S5 C054 F13 -59.9(3) . . . . ?
O12 S5 C054 F14 60.1(3) . . . . ?
O12 S5 C054 F15 -177.9(3) . . . . ?
N14 S5 C054 F13 -172.1(3) . . . . ?
N14 S5 C054 F14 -52.1(3) . . . . ?
N14 S5 C054 F15 69.8(3) . . . . ?
N14 S6 C05W F16 56.2(3) . . . . ?
N14 S6 C05W F17 -64.9(3) . . . . ?
N14 S6 C05W F18 175.7(3) . . . . ?
C05W S6 N14 S5 -87.3(3) . . . . ?
C054 S5 N14 S6 -85.5(3) . . . . ?
O21 S7 N13 S8 105.8(3) . . . . ?
O21 S7 C061 F19 56.7(4) . . . . ?
O21 S7 C061 F20 -62.7(4) . . . . ?
O21 S7 C061 F21 177.1(3) . . . . ?
O22 S7 N13 S8 -33.2(3) . . . . ?
O22 S7 C061 F19 -178.8(3) . . . . ?
O22 S7 C061 F20 61.7(4) . . . . ?
O22 S7 C061 F21 -58.4(3) . . . . ?
O23 S8 N13 S7 -162.4(2) . . . . ?
O23 S8 C05J F22 178.0(3) . . . . ?
O23 S8 C05J F23 -60.0(3) . . . . ?
O23 S8 C05J F24 57.7(3) . . . . ?
O24 S8 N13 S7 -26.7(3) . . . . ?
O24 S8 C05J F22 52.2(4) . . . . ?
O24 S8 C05J F23 174.1(3) . . . . ?
O24 S8 C05J F24 -68.2(3) . . . . ?
N13 S7 C061 F19 -59.0(4) . . . . ?
N13 S7 C061 F20 -178.5(3) . . . . ?
N13 S7 C061 F21 61.3(3) . . . . ?
N13 S8 C05J F22 -69.2(4) . . . . ?
N13 S8 C05J F23 52.7(3) . . . . ?
N13 S8 C05J F24 170.4(3) . . . . ?
C05J S8 N13 S7 88.0(3) . . . . ?
C061 S7 N13 S8 -144.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_ld232-mn-1          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 23 Note 
RESPONSE: The unit cell is reasonable large and these low angle 
reflections are probably missing due to the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ff167-2
_database_code_depnum_ccdc_archive 'CCDC 2170550'
loop_
_audit_author_name
_audit_author_address
'Die Liu'
;Central South University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 Co N6 O4, 2(F6 P)'
_chemical_formula_sum            'C70 H54 Co F12 N6 O4 P2'
_chemical_formula_weight         1392.06
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2116(5)
_cell_length_b                   24.5320(6)
_cell_length_c                   15.6483(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.614(3)
_cell_angle_gamma                90
_cell_volume                     6733.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43545
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      30.7640
_cell_measurement_theta_min      2.2520
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            167204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  67.00   0.50   36.48    --    4.52  57.00 -30.00  152
  2  ω     -8.00  79.00   0.50   36.48    --    4.52  19.00 120.00  174
  3  ω    -20.00  36.00   0.50   36.48    --   -6.00  33.00  79.31  112
  4  ω    -20.00  57.00   0.50   36.48    --   -6.00  33.00 -78.26  154
  5  ω    -20.00  56.00   0.50   36.48    --   -6.00  33.00 -15.35  152
  6  ω     43.00  68.00   0.50   36.48    --   -6.00  33.00  79.31   50
  7  ω    -17.00  27.00   0.50   36.48    --   -6.24 -99.00-180.00   88
  8  ω    -18.00  27.00   0.50   36.48    --   -6.24 -99.00 120.00   90
  9  ω    -19.00  39.00   0.50   36.48    --   -6.24  28.00  49.09  116
 10  ω    -19.00  69.00   0.50   36.48    --   -6.24  30.00 170.01  176
 11  ω    -16.00  26.00   0.50   36.48    --   -6.24 -99.00  60.00   84
 12  ω    -19.00  65.00   0.50   36.48    --   -6.24  28.00-139.31  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106265000
_diffrn_orient_matrix_UB_12      -0.0264967000
_diffrn_orient_matrix_UB_13      -0.0102508000
_diffrn_orient_matrix_UB_21      0.0103232000
_diffrn_orient_matrix_UB_22      0.0109177000
_diffrn_orient_matrix_UB_23      -0.0327055000
_diffrn_orient_matrix_UB_31      0.0446721000
_diffrn_orient_matrix_UB_32      0.0038399000
_diffrn_orient_matrix_UB_33      0.0214536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13242
_reflns_number_total             15455
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         15455
_refine_ls_number_restraints     659
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.147
_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)+(0.0128P)²+37.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00X-C04M \\sim O00Y-C04M
 with sigma of 0.02
 C047-C04M \\sim C1-C04M
 with sigma of 0.04
 O00X-C047 \\sim O00Y-C1
 with sigma of 0.02
3. Restrained planarity
 C12, C13, C17, C11, C03Q, C10, C02M
 with sigma of 0.1
 C03F, C055, C05F, C03W, C03P, C03Q, C02M
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F00L \\sim P006 \\sim F1 \\sim F0 \\sim F00P \\sim F02M \\sim F03L: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C05F \\sim C03W \\sim C03P \\sim C03F \\sim C055 \\sim C12 \\sim C03Q \\sim C13
\\sim C17 \\sim C10 \\sim C11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O057 \\sim O0 \\sim C04D \\sim C040 \\sim C05J \\sim C052 \\sim C020 \\sim C01P
\\sim C04N \\sim C2 \\sim C3 \\sim C5 \\sim C6 \\sim C7 \\sim C0 \\sim C05K:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O00X \\sim C047 \\sim C04M: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C12, C13, C17, C11, C03Q, C10, C02M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C03W, C055, C03F, C03Q, C05F, C03P, C02M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C040, C05J, C052, C020, C01P, C04N, C2, C5, C6, C05K, O057, O0, C04D, C3, C7,
 C0, C03G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C04M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C047, O00X, C04M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C17)=Sof(H17)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(H11)=1-FVAR(1)
 Sof(C05F)=Sof(H05F)=Sof(C03W)=Sof(H03W)=Sof(C03P)=Sof(H03P)=Sof(C03F)=
 Sof(H03F)=Sof(C055)=Sof(H055)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(O00Y)=1-FVAR(2)
 Sof(O00X)=Sof(C047)=Sof(H04A)=Sof(H04B)=Sof(H04C)=FVAR(2)
 Fixed Sof: O057(0.612) O0(0.388) C04D(0.612) H04E(0.612) C040(0.612)
 C05J(0.612) H05J(0.612) C052(0.612) H052(0.612) C020(0.612) C01P(0.612)
 H01P(0.612) C04N(0.612) H04F(0.612) H04H(0.612) H04K(0.612) C2(0.388)
 H2(0.388) C3(0.388) H3(0.388) C5(0.388) H5(0.388) C6(0.388) C7(0.388)
 H7A(0.388) H7B(0.388) H7C(0.388) C0(0.388) C05K(0.388) H05K(0.388)
7.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00U(H00U), C010(H010), C01J(H01J), C01U(H01U), C028(H028),
 C02H(H02H), C02K(H02K), C02N(H02N), C02U(H02U), C04Y(H04Y), C04G(H04G),
 C024(H024), C02O(H02O), C02Q(H02Q), C02R(H02R), C03I(H03I), C03J(H03J),
 C03L(H03L), C03M(H03M), C03S(H03S), C03V(H03V), C042(H042), C046(H046),
 C048(H048), C04A(H04D), C04D(H04E), C05J(H05J), C052(H052), C01P(H01P),
 C04I(H04I), C04J(H04J), C04V(H04V), C04W(H04W), C04X(H04X), C056(H056),
 C05B(H05B), C05F(H05F), C03W(H03W), C03P(H03P), C03F(H03F), C055(H055), C2(H2),
  C3(H3), C5(H5), C05K(H05K), C12(H12), C13(H13), C17(H17), C10(H10), C11(H11)
7.b Fitted hexagon refined as free rotating group:
 C12(C03Q,C13,C17,C10,C11)
7.c Idealised Me refined as rotating group:
 C03Y(H03A,H03B,H03C), C047(H04A,H04B,H04C), C04N(H04F,H04H,H04K), C05E(H05A,
 H05C,H05D), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co02 Co 0.76397(3) 0.39256(2) 0.71800(4) 0.02124(14) Uani 1 1 d . . . . .
O00L O 0.9568(2) 0.29945(14) 0.4425(2) 0.0362(8) Uani 1 1 d . . . . .
O00X O 0.5305(6) 0.4334(5) 0.9825(8) 0.045(2) Uani 0.764(12) 1 d D U P A 1
O01X O 1.12351(19) 0.33850(15) 0.9234(3) 0.0419(9) Uani 1 1 d . . . . .
O057 O 0.5111(4) 0.5741(3) 0.5726(5) 0.0378(15) Uani 0.612 1 d . U P B 1
N01B N 0.7935(2) 0.45494(14) 0.8236(2) 0.0241(8) Uani 1 1 d . . . . .
N01E N 0.6621(2) 0.42466(15) 0.7192(2) 0.0233(8) Uani 1 1 d . . . . .
N01L N 0.74644(19) 0.30981(14) 0.7852(2) 0.0210(7) Uani 1 1 d . . . . .
N01N N 0.6744(2) 0.35156(15) 0.5985(2) 0.0243(8) Uani 1 1 d . . . . .
N038 N 0.8554(2) 0.34678(14) 0.7124(2) 0.0220(7) Uani 1 1 d . . . . .
N03C N 0.8319(2) 0.44743(15) 0.6539(2) 0.0273(8) Uani 1 1 d . . . . .
O0 O 0.5349(7) 0.5915(6) 0.5638(9) 0.048(2) Uani 0.388 1 d . U P B 2
C00C C 0.6064(3) 0.35483(19) 0.6177(3) 0.0277(10) Uani 1 1 d . . . . .
C00N C 0.5962(3) 0.40258(18) 0.6703(3) 0.0275(10) Uani 1 1 d . . . . .
C00P C 0.5628(3) 0.32416(19) 0.8349(3) 0.0299(10) Uani 1 1 d . . . . .
H00P H 0.535984 0.297790 0.793781 0.036 Uiso 1 1 calc R U . . .
C00U C 0.7958(3) 0.25875(18) 0.5194(3) 0.0276(10) Uani 1 1 d . . . . .
H00U H 0.776516 0.226040 0.537653 0.033 Uiso 1 1 calc R U . . .
C010 C 0.8614(3) 0.25742(18) 0.4928(3) 0.0296(10) Uani 1 1 d . . . . .
H010 H 0.887610 0.223900 0.493394 0.036 Uiso 1 1 calc R U . . .
C016 C 0.6584(3) 0.46858(18) 0.7694(3) 0.0248(9) Uani 1 1 d . . . . .
C017 C 0.6420(3) 0.32873(17) 0.8500(3) 0.0245(9) Uani 1 1 d . . . . .
C01C C 0.8584(2) 0.29389(17) 0.7352(3) 0.0233(9) Uani 1 1 d . . . . .
C01J C 0.6324(3) 0.2664(2) 0.5261(3) 0.0344(11) Uani 1 1 d . . . . .
H01J H 0.642785 0.235834 0.493796 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.7338(3) 0.48808(18) 0.8229(3) 0.0259(9) Uani 1 1 d . . . . .
C01U C 0.9260(3) 0.38066(18) 0.9065(3) 0.0256(9) Uani 1 1 d . . . . .
H01U H 0.879858 0.366838 0.915277 0.031 Uiso 1 1 calc R U . . .
C025 C 0.6859(3) 0.30875(18) 0.5495(3) 0.0263(9) Uani 1 1 d . . . . .
C026 C 0.9023(3) 0.42680(18) 0.6591(3) 0.0275(9) Uani 1 1 d . . . . .
C028 C 0.9218(2) 0.26223(17) 0.7354(3) 0.0244(9) Uani 1 1 d . . . . .
H028 H 0.923538 0.225223 0.753692 0.029 Uiso 1 1 calc R U . . .
C02H C 0.7418(3) 0.53816(18) 0.8657(3) 0.0288(10) Uani 1 1 d . . . . .
H02H H 0.698583 0.560094 0.864500 0.035 Uiso 1 1 calc R U . . .
C02K C 0.9900(3) 0.34675(19) 0.9216(3) 0.0289(10) Uani 1 1 d . . . . .
H02K H 0.987578 0.310189 0.940682 0.035 Uiso 1 1 calc R U . . .
C02M C 0.5219(3) 0.4695(2) 0.7215(3) 0.0329(11) Uani 1 1 d . . . . .
C02N C 1.1741(3) 0.1871(2) 0.6982(4) 0.0396(12) Uani 1 1 d . . . . .
H02N H 1.216423 0.165489 0.694351 0.048 Uiso 1 1 calc R U . . .
C02U C 1.1031(3) 0.1644(2) 0.6844(4) 0.0430(13) Uani 1 1 d . . . . .
H02U H 1.096698 0.126478 0.672302 0.052 Uiso 1 1 calc R U . . .
C04Y C 1.0405(3) 0.19542(19) 0.6878(3) 0.0332(11) Uani 1 1 d . . . . .
H04Y H 0.991653 0.178946 0.677328 0.040 Uiso 1 1 calc R U . . .
C03D C 1.0493(3) 0.25089(18) 0.7066(3) 0.0262(9) Uani 1 1 d . . . . .
C04G C 1.1211(3) 0.27384(19) 0.7209(3) 0.0321(10) Uani 1 1 d . . . . .
H04G H 1.127806 0.311743 0.732858 0.039 Uiso 1 1 calc R U . . .
C024 C 1.1830(3) 0.2423(2) 0.7178(4) 0.0368(11) Uani 1 1 d . . . . .
H024 H 1.232096 0.258433 0.729290 0.044 Uiso 1 1 calc R U . . .
C02O C 0.5258(3) 0.4237(2) 0.6704(3) 0.0321(10) Uani 1 1 d . . . . .
H02O H 0.480359 0.407051 0.635900 0.038 Uiso 1 1 calc R U . . .
C02P C 0.7905(2) 0.27256(17) 0.7581(3) 0.0229(9) Uani 1 1 d . . . . .
C02Q C 0.6801(3) 0.36739(18) 0.9125(3) 0.0286(10) Uani 1 1 d . . . . .
H02Q H 0.733859 0.371004 0.924761 0.034 Uiso 1 1 calc R U . . .
C02R C 0.9772(3) 0.33897(18) 0.6845(3) 0.0261(9) Uani 1 1 d . . . . .
H02R H 1.017569 0.355730 0.666294 0.031 Uiso 1 1 calc R U . . .
C034 C 0.9130(3) 0.36884(18) 0.6867(3) 0.0243(9) Uani 1 1 d . . . . .
C036 C 0.8901(3) 0.30511(18) 0.4647(3) 0.0272(9) Uani 1 1 d . . . . .
C03B C 0.9821(2) 0.28388(17) 0.7093(3) 0.0241(9) Uani 1 1 d . . . . .
C03G C 0.8190(3) 0.5002(2) 0.6299(4) 0.0376(12) Uani 1 1 d . . . . .
C03I C 0.8145(3) 0.55533(19) 0.9100(3) 0.0340(11) Uani 1 1 d . . . . .
H03I H 0.822026 0.589795 0.938775 0.041 Uiso 1 1 calc R U . . .
C03J C 0.8500(3) 0.35370(19) 0.4616(3) 0.0320(11) Uani 1 1 d . . . . .
H03J H 0.867726 0.386041 0.440336 0.038 Uiso 1 1 calc R U . . .
C03L C 0.9464(4) 0.5125(2) 0.6207(5) 0.0566(17) Uani 1 1 d . . . . .
H03L H 0.985907 0.535075 0.611347 0.068 Uiso 1 1 calc R U . . .
C03M C 0.8755(4) 0.5333(2) 0.6139(5) 0.0557(17) Uani 1 1 d . . . . .
H03M H 0.864861 0.570467 0.598294 0.067 Uiso 1 1 calc R U . . .
C03S C 0.5897(3) 0.49161(18) 0.7716(3) 0.0287(10) Uani 1 1 d . . . . .
H03S H 0.589013 0.522654 0.807714 0.034 Uiso 1 1 calc R U . . .
C03U C 0.7565(3) 0.30809(17) 0.5201(3) 0.0258(9) Uani 1 1 d . . . . .
C03V C 0.5661(3) 0.2690(2) 0.5495(3) 0.0369(12) Uani 1 1 d . . . . .
H03V H 0.530546 0.239845 0.535467 0.044 Uiso 1 1 calc R U . . .
C03Y C 0.9946(3) 0.3480(2) 0.4268(4) 0.0376(12) Uani 1 1 d . . . . .
H03A H 0.961749 0.367714 0.376362 0.056 Uiso 1 1 calc R U . . .
H03B H 1.042526 0.338325 0.413445 0.056 Uiso 1 1 calc R U . . .
H03C H 1.005312 0.371147 0.479706 0.056 Uiso 1 1 calc R U . . .
C042 C 1.0602(3) 0.4204(2) 0.8800(3) 0.0348(11) Uani 1 1 d . . . . .
H042 H 1.106033 0.434051 0.870046 0.042 Uiso 1 1 calc R U . . .
C043 C 0.9289(3) 0.43393(18) 0.8789(3) 0.0266(9) Uani 1 1 d . . . . .
C046 C 0.5228(3) 0.3571(2) 0.8784(3) 0.0318(10) Uani 1 1 d . . . . .
H046 H 0.469120 0.353275 0.867241 0.038 Uiso 1 1 calc R U . . .
C047 C 0.4501(4) 0.4308(3) 0.9655(6) 0.047(2) Uani 0.764(12) 1 d D U P A 1
H04A H 0.426699 0.432210 0.901360 0.070 Uiso 0.764(12) 1 calc R U P A 1
H04B H 0.432214 0.461667 0.994126 0.070 Uiso 0.764(12) 1 calc R U P A 1
H04C H 0.435913 0.396598 0.989307 0.070 Uiso 0.764(12) 1 calc R U P A 1
C048 C 0.5505(3) 0.3147(2) 0.5943(3) 0.0330(11) Uani 1 1 d . . . . .
H048 H 0.503137 0.318484 0.608445 0.040 Uiso 1 1 calc R U . . .
C049 C 1.0569(3) 0.36725(19) 0.9085(3) 0.0299(10) Uani 1 1 d . . . . .
C04A C 0.7724(3) 0.21794(18) 0.7484(3) 0.0303(10) Uani 1 1 d . . . . .
H04D H 0.804864 0.193188 0.729296 0.036 Uiso 1 1 calc R U . . .
C04C C 0.6847(3) 0.29164(18) 0.8083(3) 0.0247(9) Uani 1 1 d . . . . .
C04D C 0.5993(7) 0.5116(6) 0.5492(12) 0.036(2) Uani 0.612 1 d . U P B 1
H04E H 0.557743 0.491700 0.512942 0.043 Uiso 0.612 1 calc R U P B 1
C040 C 0.5863(5) 0.5590(4) 0.5887(8) 0.0338(17) Uani 0.612 1 d . U P B 1
C05J C 0.6467(5) 0.5892(4) 0.6416(8) 0.0328(18) Uani 0.612 1 d . U P B 1
H05J H 0.637785 0.622296 0.668719 0.039 Uiso 0.612 1 calc R U P B 1
C052 C 0.7202(6) 0.5692(5) 0.6533(10) 0.033(2) Uani 0.612 1 d . U P B 1
H052 H 0.761782 0.589748 0.688067 0.039 Uiso 0.612 1 calc R U P B 1
C020 C 0.7351(8) 0.5206(9) 0.6165(15) 0.030(2) Uani 0.612 1 d . U P B 1
C01P C 0.6736(10) 0.4926(11) 0.5624(19) 0.033(2) Uani 0.612 1 d . U P B 1
H01P H 0.682306 0.459963 0.533905 0.039 Uiso 0.612 1 calc R U P B 1
C04I C 0.9595(3) 0.4576(2) 0.6417(4) 0.0400(12) Uani 1 1 d . . . . .
H04I H 1.007512 0.441577 0.643901 0.048 Uiso 1 1 calc R U . . .
C04J C 0.7066(3) 0.1996(2) 0.7669(4) 0.0365(11) Uani 1 1 d . . . . .
H04J H 0.691762 0.162437 0.758223 0.044 Uiso 1 1 calc R U . . .
C04M C 0.5617(3) 0.3957(2) 0.9384(3) 0.0362(11) Uani 1 1 d D U . . .
C04N C 0.4959(5) 0.6180(4) 0.6249(6) 0.0352(18) Uani 0.612 1 d . U P B 1
H04F H 0.512962 0.608256 0.687819 0.053 Uiso 0.612 1 calc R U P B 1
H04H H 0.440986 0.625489 0.608522 0.053 Uiso 0.612 1 calc R U P B 1
H04K H 0.523234 0.650640 0.614151 0.053 Uiso 0.612 1 calc R U P B 1
C04V C 0.8751(3) 0.52236(19) 0.9121(3) 0.0325(11) Uani 1 1 d . . . . .
H04V H 0.925168 0.533958 0.941928 0.039 Uiso 1 1 calc R U . . .
C04W C 0.9970(3) 0.45356(19) 0.8661(3) 0.0333(11) Uani 1 1 d . . . . .
H04W H 0.999851 0.490192 0.847503 0.040 Uiso 1 1 calc R U . . .
C04X C 0.6631(3) 0.23650(19) 0.7980(3) 0.0309(10) Uani 1 1 d . . . . .
H04X H 0.618292 0.224675 0.812694 0.037 Uiso 1 1 calc R U . . .
C056 C 0.7843(3) 0.35470(18) 0.4896(3) 0.0287(10) Uani 1 1 d . . . . .
H056 H 0.757532 0.388089 0.487892 0.034 Uiso 1 1 calc R U . . .
C058 C 0.8636(3) 0.47125(18) 0.8703(3) 0.0259(9) Uani 1 1 d . . . . .
C05B C 0.6407(3) 0.4000(2) 0.9560(3) 0.0352(11) Uani 1 1 d . . . . .
H05B H 0.667427 0.425772 0.998442 0.042 Uiso 1 1 calc R U . . .
C05E C 1.1232(3) 0.2833(2) 0.9542(4) 0.0493(15) Uani 1 1 d . . . . .
H05A H 1.089458 0.261157 0.907845 0.074 Uiso 1 1 calc R U . . .
H05C H 1.104897 0.282729 1.007633 0.074 Uiso 1 1 calc R U . . .
H05D H 1.175055 0.268533 0.968129 0.074 Uiso 1 1 calc R U . . .
C05F C 0.3702(4) 0.5522(3) 0.7943(5) 0.0447(16) Uani 0.772(5) 1 d . U P C 1
H05F H 0.366270 0.575630 0.841220 0.054 Uiso 0.772(5) 1 calc R U P C 1
C03W C 0.4409(4) 0.5302(3) 0.7938(5) 0.0445(16) Uani 0.772(5) 1 d . U P C 1
H03W H 0.484964 0.538629 0.840271 0.053 Uiso 0.772(5) 1 calc R U P C 1
C03P C 0.3816(4) 0.4810(3) 0.6616(5) 0.0446(16) Uani 0.772(5) 1 d . U P C 1
H03P H 0.382390 0.453705 0.618721 0.053 Uiso 0.772(5) 1 calc R U P C 1
C03F C 0.3120(4) 0.5055(3) 0.6594(5) 0.0445(15) Uani 0.772(5) 1 d . U P C 1
H03F H 0.268393 0.498502 0.611437 0.053 Uiso 0.772(5) 1 calc R U P C 1
C055 C 0.3066(4) 0.5400(3) 0.7272(5) 0.0444(16) Uani 0.772(5) 1 d . U P C 1
H055 H 0.258672 0.555253 0.727318 0.053 Uiso 0.772(5) 1 calc R U P C 1
C2 C 0.6873(17) 0.4964(19) 0.567(3) 0.033(3) Uani 0.388 1 d . U P B 2
H2 H 0.692482 0.460581 0.546073 0.040 Uiso 0.388 1 calc R U P B 2
C3 C 0.6167(13) 0.5205(11) 0.548(2) 0.036(3) Uani 0.388 1 d . U P B 2
H3 H 0.573771 0.502202 0.511537 0.044 Uiso 0.388 1 calc R U P B 2
C5 C 0.7417(11) 0.5769(9) 0.6499(16) 0.035(3) Uani 0.388 1 d . U P B 2
H5 H 0.784934 0.596618 0.682863 0.042 Uiso 0.388 1 calc R U P B 2
C6 C 0.7515(14) 0.5244(15) 0.616(3) 0.034(3) Uani 0.388 1 d . U P B 2
C7 C 0.5256(12) 0.6446(9) 0.6027(15) 0.072(5) Uani 0.388 1 d . U P B 2
H7A H 0.471847 0.655509 0.583527 0.108 Uiso 0.388 1 calc R U P B 2
H7B H 0.556759 0.671884 0.582891 0.108 Uiso 0.388 1 calc R U P B 2
H7C H 0.541835 0.641931 0.667514 0.108 Uiso 0.388 1 calc R U P B 2
C0 C 0.6074(10) 0.5722(7) 0.5839(14) 0.039(2) Uani 0.388 1 d . U P B 2
C05K C 0.6719(9) 0.5990(8) 0.6357(12) 0.036(2) Uani 0.388 1 d . U P B 2
H05K H 0.666255 0.633350 0.661180 0.043 Uiso 0.388 1 calc R U P B 2
P006 P 0.39484(10) 0.30582(8) 0.14248(13) 0.0567(4) Uani 1 1 d . U . . .
F1 F 0.3934(3) 0.2397(2) 0.1321(4) 0.1052(17) Uani 1 1 d . U . . .
F0 F 0.3989(2) 0.37030(16) 0.1565(3) 0.0714(12) Uani 1 1 d . U . . .
F00L F 0.3682(2) 0.2992(2) 0.2308(3) 0.0772(12) Uani 1 1 d . U . . .
F00P F 0.4809(2) 0.30006(17) 0.1979(3) 0.0707(12) Uani 1 1 d . U . . .
F02M F 0.4205(3) 0.3104(2) 0.0538(3) 0.0886(15) Uani 1 1 d . U . . .
F03L F 0.3084(2) 0.3095(3) 0.0869(3) 0.1012(18) Uani 1 1 d . U . . .
P003 P 0.14284(8) 0.58461(5) 0.86136(9) 0.0347(3) Uani 1 1 d . . . D 2
F008 F 0.22673(19) 0.59481(15) 0.8535(2) 0.0552(9) Uani 1 1 d . . . D 2
F00B F 0.1461(2) 0.64171(13) 0.9116(2) 0.0561(9) Uani 1 1 d . . . D 2
F00E F 0.1754(3) 0.55444(16) 0.9527(2) 0.0719(12) Uani 1 1 d . . . D 2
F00F F 0.1387(2) 0.52809(13) 0.8090(2) 0.0564(9) Uani 1 1 d . . . D 2
F00T F 0.1098(2) 0.61588(14) 0.7702(2) 0.0595(10) Uani 1 1 d . . . D 2
F00Z F 0.0583(2) 0.57632(14) 0.8694(3) 0.0668(11) Uani 1 1 d . . . D 2
C12 C 0.4409(5) 0.5497(2) 0.7066(9) 0.039(3) Uani 0.228(5) 1 d G U P C 2
H12 H 0.485396 0.570829 0.710231 0.047 Uiso 0.228(5) 1 calc R U P C 2
C03Q C 0.4468(3) 0.4937(2) 0.7203(3) 0.0406(11) Uani 1 1 d G U . . .
C13 C 0.3817(4) 0.4629(3) 0.7150(9) 0.049(3) Uani 0.228(5) 1 d G U P C 2
H13 H 0.385683 0.424626 0.724362 0.058 Uiso 0.228(5) 1 calc R U P C 2
C17 C 0.3107(3) 0.4880(6) 0.6959(12) 0.048(3) Uani 0.228(5) 1 d G U P C 2
H17 H 0.266212 0.466943 0.692220 0.057 Uiso 0.228(5) 1 calc R U P C 2
C10 C 0.3048(5) 0.5440(6) 0.6821(11) 0.046(3) Uani 0.228(5) 1 d G U P C 2
H10 H 0.256332 0.561204 0.669084 0.056 Uiso 0.228(5) 1 calc R U P C 2
C11 C 0.3699(7) 0.5749(4) 0.6875(11) 0.043(3) Uani 0.228(5) 1 d G U P C 2
H11 H 0.365923 0.613147 0.678089 0.051 Uiso 0.228(5) 1 calc R U P C 2
C1 C 0.5466(16) 0.4422(13) 1.0610(15) 0.059(9) Uani 0.236(12) 1 d D . P A 2
H1A H 0.508005 0.457934 1.086845 0.088 Uiso 0.236(12) 1 calc R U P A 2
H1B H 0.583939 0.470340 1.057370 0.088 Uiso 0.236(12) 1 calc R U P A 2
H1C H 0.572554 0.412169 1.098298 0.088 Uiso 0.236(12) 1 calc R U P A 2
O00Y O 0.5110(14) 0.4224(18) 0.975(2) 0.049(10) Uani 0.236(12) 1 d D . P A 2


_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
Co02 N01B 2.210(4) . ?
Co02 N01E 2.020(4) . ?
Co02 N01L 2.347(4) . ?
Co02 N01N 2.351(4) . ?
Co02 N038 2.030(4) . ?
Co02 N03C 2.239(4) . ?
O00L C036 1.357(6) . ?
O00L C03Y 1.429(6) . ?
O00X C047 1.417(12) . ?
O00X C04M 1.365(9) . ?
O01X C049 1.368(6) . ?
O01X C05E 1.436(7) . ?
O057 C040 1.376(11) . ?
O057 C04N 1.425(12) . ?
N01B C01Q 1.356(6) . ?
N01B C058 1.349(6) . ?
N01E C00N 1.351(6) . ?
N01E C016 1.346(6) . ?
N01L C02P 1.357(6) . ?
N01L C04C 1.347(6) . ?
N01N C00C 1.353(6) . ?
N01N C025 1.348(6) . ?
N038 C01C 1.343(5) . ?
N038 C034 1.334(6) . ?
N03C C026 1.362(6) . ?
N03C C03G 1.350(6) . ?
O0 C7 1.47(2) . ?
O0 C0 1.358(19) . ?
C00C C00N 1.472(6) . ?
C00C C048 1.392(7) . ?
C00N C02O 1.385(7) . ?
C00P H00P 0.9500 . ?
C00P C017 1.402(6) . ?
C00P C046 1.384(7) . ?
C00U H00U 0.9500 . ?
C00U C010 1.367(7) . ?
C00U C03U 1.407(6) . ?
C010 H010 0.9500 . ?
C010 C036 1.400(6) . ?
C016 C01Q 1.482(6) . ?
C016 C03S 1.382(6) . ?
C017 C02Q 1.404(6) . ?
C017 C04C 1.460(6) . ?
C01C C028 1.392(6) . ?
C01C C02P 1.473(6) . ?
C01J H01J 0.9500 . ?
C01J C025 1.404(6) . ?
C01J C03V 1.355(7) . ?
C01Q C02H 1.388(6) . ?
C01U H01U 0.9500 . ?
C01U C02K 1.399(6) . ?
C01U C043 1.382(6) . ?
C025 C03U 1.479(7) . ?
C026 C034 1.484(6) . ?
C026 C04I 1.371(7) . ?
C028 H028 0.9500 . ?
C028 C03B 1.376(6) . ?
C02H H02H 0.9500 . ?
C02H C03I 1.384(7) . ?
C02K H02K 0.9500 . ?
C02K C049 1.384(7) . ?
C02M C02O 1.392(7) . ?
C02M C03S 1.383(7) . ?
C02M C03Q 1.487(6) . ?
C02N H02N 0.9500 . ?
C02N C02U 1.372(7) . ?
C02N C024 1.388(7) . ?
C02U H02U 0.9500 . ?
C02U C04Y 1.384(7) . ?
C04Y H04Y 0.9500 . ?
C04Y C03D 1.392(6) . ?
C03D C04G 1.385(6) . ?
C03D C03B 1.479(6) . ?
C04G H04G 0.9500 . ?
C04G C024 1.378(7) . ?
C024 H024 0.9500 . ?
C02O H02O 0.9500 . ?
C02P C04A 1.378(6) . ?
C02Q H02Q 0.9500 . ?
C02Q C05B 1.373(7) . ?
C02R H02R 0.9500 . ?
C02R C034 1.389(6) . ?
C02R C03B 1.403(6) . ?
C036 C03J 1.393(7) . ?
C03G C03M 1.384(8) . ?
C03G C020 1.567(16) . ?
C03G C6 1.33(3) . ?
C03I H03I 0.9500 . ?
C03I C04V 1.361(7) . ?
C03J H03J 0.9500 . ?
C03J C056 1.380(7) . ?
C03L H03L 0.9500 . ?
C03L C03M 1.366(9) . ?
C03L C04I 1.393(7) . ?
C03M H03M 0.9500 . ?
C03S H03S 0.9500 . ?
C03U C056 1.386(6) . ?
C03V H03V 0.9500 . ?
C03V C048 1.393(7) . ?
C03Y H03A 0.9800 . ?
C03Y H03B 0.9800 . ?
C03Y H03C 0.9800 . ?
C042 H042 0.9500 . ?
C042 C049 1.385(7) . ?
C042 C04W 1.378(7) . ?
C043 C04W 1.395(7) . ?
C043 C058 1.478(6) . ?
C046 H046 0.9500 . ?
C046 C04M 1.387(7) . ?
C047 H04A 0.9800 . ?
C047 H04B 0.9800 . ?
C047 H04C 0.9800 . ?
C048 H048 0.9500 . ?
C04A H04D 0.9500 . ?
C04A C04J 1.381(7) . ?
C04C C04X 1.406(6) . ?
C04D H04E 0.9500 . ?
C04D C040 1.367(19) . ?
C04D C01P 1.39(2) . ?
C040 C05J 1.397(14) . ?
C05J H05J 0.9500 . ?
C05J C052 1.391(13) . ?
C052 H052 0.9500 . ?
C052 C020 1.38(2) . ?
C020 C01P 1.39(2) . ?
C01P H01P 0.9500 . ?
C04I H04I 0.9500 . ?
C04J H04J 0.9500 . ?
C04J C04X 1.376(7) . ?
C04M C05B 1.393(7) . ?
C04M O00Y 1.373(16) . ?
C04N H04F 0.9800 . ?
C04N H04H 0.9800 . ?
C04N H04K 0.9800 . ?
C04V H04V 0.9500 . ?
C04V C058 1.404(6) . ?
C04W H04W 0.9500 . ?
C04X H04X 0.9500 . ?
C056 H056 0.9500 . ?
C05B H05B 0.9500 . ?
C05E H05A 0.9800 . ?
C05E H05C 0.9800 . ?
C05E H05D 0.9800 . ?
C05F H05F 0.9500 . ?
C05F C03W 1.397(10) . ?
C05F C055 1.372(10) . ?
C03W H03W 0.9500 . ?
C03W C03Q 1.483(9) . ?
C03P H03P 0.9500 . ?
C03P C03F 1.395(9) . ?
C03P C03Q 1.329(9) . ?
C03F H03F 0.9500 . ?
C03F C055 1.380(11) . ?
C055 H055 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.37(3) . ?
C2 C6 1.40(3) . ?
C3 H3 0.9500 . ?
C3 C0 1.41(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(4) . ?
C5 C05K 1.34(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C0 C05K 1.40(2) . ?
C05K H05K 0.9500 . ?
P006 F1 1.629(5) . ?
P006 F0 1.596(4) . ?
P006 F00L 1.592(5) . ?
P006 F00P 1.580(4) . ?
P006 F02M 1.583(5) . ?
P006 F03L 1.582(4) . ?
P003 F008 1.585(4) . ?
P003 F00B 1.600(3) . ?
P003 F00E 1.577(4) . ?
P003 F00F 1.602(3) . ?
P003 F00T 1.589(3) . ?
P003 F00Z 1.591(4) . ?
C12 H12 0.9500 . ?
C12 C03Q 1.3900 . ?
C12 C11 1.3900 . ?
C03Q C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O00Y 1.42(2) . ?

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
N01B Co02 N01L 107.41(13) . . ?
N01B Co02 N01N 150.28(14) . . ?
N01B Co02 N03C 82.29(14) . . ?
N01E Co02 N01B 76.27(14) . . ?
N01E Co02 N01L 95.57(14) . . ?
N01E Co02 N01N 74.47(14) . . ?
N01E Co02 N038 169.15(15) . . ?
N01E Co02 N03C 112.89(14) . . ?
N01L Co02 N01N 80.64(12) . . ?
N038 Co02 N01B 112.21(14) . . ?
N038 Co02 N01L 75.69(13) . . ?
N038 Co02 N01N 97.47(13) . . ?
N038 Co02 N03C 75.82(14) . . ?
N03C Co02 N01L 151.48(13) . . ?
N03C Co02 N01N 104.43(13) . . ?
C036 O00L C03Y 117.7(4) . . ?
C04M O00X C047 115.1(8) . . ?
C049 O01X C05E 117.4(4) . . ?
C040 O057 C04N 115.8(8) . . ?
C01Q N01B Co02 112.1(3) . . ?
C058 N01B Co02 127.9(3) . . ?
C058 N01B C01Q 117.8(4) . . ?
C00N N01E Co02 121.1(3) . . ?
C016 N01E Co02 120.5(3) . . ?
C016 N01E C00N 118.4(4) . . ?
C02P N01L Co02 106.2(3) . . ?
C04C N01L Co02 129.1(3) . . ?
C04C N01L C02P 117.9(4) . . ?
C00C N01N Co02 106.2(3) . . ?
C025 N01N Co02 127.2(3) . . ?
C025 N01N C00C 117.6(4) . . ?
C01C N038 Co02 119.9(3) . . ?
C034 N038 Co02 120.6(3) . . ?
C034 N038 C01C 119.5(4) . . ?
C026 N03C Co02 112.0(3) . . ?
C03G N03C Co02 128.7(3) . . ?
C03G N03C C026 117.5(4) . . ?
C0 O0 C7 115.4(15) . . ?
N01N C00C C00N 115.6(4) . . ?
N01N C00C C048 123.3(4) . . ?
C048 C00C C00N 121.0(4) . . ?
N01E C00N C00C 114.2(4) . . ?
N01E C00N C02O 122.1(4) . . ?
C02O C00N C00C 123.7(4) . . ?
C017 C00P H00P 119.2 . . ?
C046 C00P H00P 119.2 . . ?
C046 C00P C017 121.7(4) . . ?
C010 C00U H00U 119.7 . . ?
C010 C00U C03U 120.7(4) . . ?
C03U C00U H00U 119.7 . . ?
C00U C010 H010 119.8 . . ?
C00U C010 C036 120.5(4) . . ?
C036 C010 H010 119.8 . . ?
N01E C016 C01Q 113.8(4) . . ?
N01E C016 C03S 122.0(4) . . ?
C03S C016 C01Q 124.2(4) . . ?
C00P C017 C02Q 117.7(4) . . ?
C00P C017 C04C 121.5(4) . . ?
C02Q C017 C04C 120.7(4) . . ?
N038 C01C C028 120.9(4) . . ?
N038 C01C C02P 115.5(4) . . ?
C028 C01C C02P 123.5(4) . . ?
C025 C01J H01J 120.0 . . ?
C03V C01J H01J 120.0 . . ?
C03V C01J C025 120.0(5) . . ?
N01B C01Q C016 115.5(4) . . ?
N01B C01Q C02H 123.2(4) . . ?
C02H C01Q C016 121.3(4) . . ?
C02K C01U H01U 119.5 . . ?
C043 C01U H01U 119.5 . . ?
C043 C01U C02K 121.0(4) . . ?
N01N C025 C01J 121.5(4) . . ?
N01N C025 C03U 117.8(4) . . ?
C01J C025 C03U 120.7(4) . . ?
N03C C026 C034 114.9(4) . . ?
N03C C026 C04I 122.5(4) . . ?
C04I C026 C034 122.6(4) . . ?
C01C C028 H028 119.6 . . ?
C03B C028 C01C 120.8(4) . . ?
C03B C028 H028 119.6 . . ?
C01Q C02H H02H 120.9 . . ?
C03I C02H C01Q 118.3(4) . . ?
C03I C02H H02H 120.9 . . ?
C01U C02K H02K 120.5 . . ?
C049 C02K C01U 119.0(4) . . ?
C049 C02K H02K 120.5 . . ?
C02O C02M C03Q 120.3(5) . . ?
C03S C02M C02O 117.8(4) . . ?
C03S C02M C03Q 121.9(5) . . ?
C02U C02N H02N 120.7 . . ?
C02U C02N C024 118.6(5) . . ?
C024 C02N H02N 120.7 . . ?
C02N C02U H02U 119.2 . . ?
C02N C02U C04Y 121.5(5) . . ?
C04Y C02U H02U 119.2 . . ?
C02U C04Y H04Y 120.1 . . ?
C02U C04Y C03D 119.7(5) . . ?
C03D C04Y H04Y 120.1 . . ?
C04Y C03D C03B 119.4(4) . . ?
C04G C03D C04Y 118.8(4) . . ?
C04G C03D C03B 121.8(4) . . ?
C03D C04G H04G 119.6 . . ?
C024 C04G C03D 120.7(5) . . ?
C024 C04G H04G 119.6 . . ?
C02N C024 H024 119.7 . . ?
C04G C024 C02N 120.5(5) . . ?
C04G C024 H024 119.7 . . ?
C00N C02O C02M 119.6(4) . . ?
C00N C02O H02O 120.2 . . ?
C02M C02O H02O 120.2 . . ?
N01L C02P C01C 116.2(4) . . ?
N01L C02P C04A 123.1(4) . . ?
C04A C02P C01C 120.6(4) . . ?
C017 C02Q H02Q 119.6 . . ?
C05B C02Q C017 120.9(5) . . ?
C05B C02Q H02Q 119.6 . . ?
C034 C02R H02R 120.3 . . ?
C034 C02R C03B 119.5(4) . . ?
C03B C02R H02R 120.3 . . ?
N038 C034 C026 115.2(4) . . ?
N038 C034 C02R 122.0(4) . . ?
C02R C034 C026 122.9(4) . . ?
O00L C036 C010 115.5(4) . . ?
O00L C036 C03J 125.2(4) . . ?
C03J C036 C010 119.3(5) . . ?
C028 C03B C03D 122.0(4) . . ?
C028 C03B C02R 117.3(4) . . ?
C02R C03B C03D 120.7(4) . . ?
N03C C03G C03M 122.1(5) . . ?
N03C C03G C020 115.7(8) . . ?
C03M C03G C020 122.2(8) . . ?
C6 C03G N03C 123.7(15) . . ?
C6 C03G C03M 114.1(15) . . ?
C02H C03I H03I 120.3 . . ?
C04V C03I C02H 119.3(4) . . ?
C04V C03I H03I 120.3 . . ?
C036 C03J H03J 120.1 . . ?
C056 C03J C036 119.7(5) . . ?
C056 C03J H03J 120.1 . . ?
C03M C03L H03L 120.7 . . ?
C03M C03L C04I 118.6(5) . . ?
C04I C03L H03L 120.7 . . ?
C03G C03M H03M 120.0 . . ?
C03L C03M C03G 119.9(5) . . ?
C03L C03M H03M 120.0 . . ?
C016 C03S C02M 120.1(4) . . ?
C016 C03S H03S 119.9 . . ?
C02M C03S H03S 119.9 . . ?
C00U C03U C025 119.9(4) . . ?
C056 C03U C00U 118.3(4) . . ?
C056 C03U C025 121.8(4) . . ?
C01J C03V H03V 120.2 . . ?
C01J C03V C048 119.5(5) . . ?
C048 C03V H03V 120.2 . . ?
O00L C03Y H03A 109.5 . . ?
O00L C03Y H03B 109.5 . . ?
O00L C03Y H03C 109.5 . . ?
H03A C03Y H03B 109.5 . . ?
H03A C03Y H03C 109.5 . . ?
H03B C03Y H03C 109.5 . . ?
C049 C042 H042 120.0 . . ?
C04W C042 H042 120.0 . . ?
C04W C042 C049 120.0(5) . . ?
C01U C043 C04W 118.8(4) . . ?
C01U C043 C058 121.1(4) . . ?
C04W C043 C058 119.9(4) . . ?
C00P C046 H046 120.3 . . ?
C00P C046 C04M 119.4(5) . . ?
C04M C046 H046 120.3 . . ?
O00X C047 H04A 109.5 . . ?
O00X C047 H04B 109.5 . . ?
O00X C047 H04C 109.5 . . ?
H04A C047 H04B 109.5 . . ?
H04A C047 H04C 109.5 . . ?
H04B C047 H04C 109.5 . . ?
C00C C048 C03V 117.8(5) . . ?
C00C C048 H048 121.1 . . ?
C03V C048 H048 121.1 . . ?
O01X C049 C02K 124.3(4) . . ?
O01X C049 C042 115.3(4) . . ?
C02K C049 C042 120.4(4) . . ?
C02P C04A H04D 120.4 . . ?
C02P C04A C04J 119.2(4) . . ?
C04J C04A H04D 120.4 . . ?
N01L C04C C017 119.8(4) . . ?
N01L C04C C04X 121.1(4) . . ?
C04X C04C C017 119.0(4) . . ?
C040 C04D H04E 120.1 . . ?
C040 C04D C01P 119.8(13) . . ?
C01P C04D H04E 120.1 . . ?
O057 C040 C05J 123.5(10) . . ?
C04D C040 O057 115.5(9) . . ?
C04D C040 C05J 121.0(9) . . ?
C040 C05J H05J 121.1 . . ?
C052 C05J C040 117.8(10) . . ?
C052 C05J H05J 121.1 . . ?
C05J C052 H052 118.7 . . ?
C020 C052 C05J 122.7(10) . . ?
C020 C052 H052 118.7 . . ?
C052 C020 C03G 121.0(12) . . ?
C052 C020 C01P 117.6(13) . . ?
C01P C020 C03G 121.4(16) . . ?
C04D C01P H01P 119.5 . . ?
C020 C01P C04D 121.0(18) . . ?
C020 C01P H01P 119.5 . . ?
C026 C04I C03L 119.2(5) . . ?
C026 C04I H04I 120.4 . . ?
C03L C04I H04I 120.4 . . ?
C04A C04J H04J 120.8 . . ?
C04X C04J C04A 118.3(4) . . ?
C04X C04J H04J 120.8 . . ?
O00X C04M C046 126.7(6) . . ?
O00X C04M C05B 113.3(6) . . ?
C046 C04M C05B 119.9(5) . . ?
O00Y C04M C046 109.1(13) . . ?
O00Y C04M C05B 131.0(13) . . ?
O057 C04N H04F 109.5 . . ?
O057 C04N H04H 109.5 . . ?
O057 C04N H04K 109.5 . . ?
H04F C04N H04H 109.5 . . ?
H04F C04N H04K 109.5 . . ?
H04H C04N H04K 109.5 . . ?
C03I C04V H04V 119.9 . . ?
C03I C04V C058 120.2(4) . . ?
C058 C04V H04V 119.9 . . ?
C042 C04W C043 120.7(4) . . ?
C042 C04W H04W 119.6 . . ?
C043 C04W H04W 119.6 . . ?
C04C C04X H04X 119.9 . . ?
C04J C04X C04C 120.2(5) . . ?
C04J C04X H04X 119.9 . . ?
C03J C056 C03U 121.5(4) . . ?
C03J C056 H056 119.3 . . ?
C03U C056 H056 119.3 . . ?
N01B C058 C043 119.1(4) . . ?
N01B C058 C04V 121.1(4) . . ?
C04V C058 C043 119.8(4) . . ?
C02Q C05B C04M 120.5(5) . . ?
C02Q C05B H05B 119.8 . . ?
C04M C05B H05B 119.8 . . ?
O01X C05E H05A 109.5 . . ?
O01X C05E H05C 109.5 . . ?
O01X C05E H05D 109.5 . . ?
H05A C05E H05C 109.5 . . ?
H05A C05E H05D 109.5 . . ?
H05C C05E H05D 109.5 . . ?
C03W C05F H05F 120.0 . . ?
C055 C05F H05F 120.0 . . ?
C055 C05F C03W 120.0(7) . . ?
C05F C03W H03W 120.1 . . ?
C05F C03W C03Q 119.8(6) . . ?
C03Q C03W H03W 120.1 . . ?
C03F C03P H03P 118.3 . . ?
C03Q C03P H03P 118.3 . . ?
C03Q C03P C03F 123.5(7) . . ?
C03P C03F H03F 120.1 . . ?
C055 C03F C03P 119.9(7) . . ?
C055 C03F H03F 120.1 . . ?
C05F C055 C03F 120.1(7) . . ?
C05F C055 H055 119.9 . . ?
C03F C055 H055 119.9 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C6 120(3) . . ?
C6 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C0 121(2) . . ?
C0 C3 H3 119.7 . . ?
C6 C5 H5 119.6 . . ?
C05K C5 H5 119.6 . . ?
C05K C5 C6 120.8(18) . . ?
C03G C6 C2 118(3) . . ?
C03G C6 C5 123(2) . . ?
C2 C6 C5 119(2) . . ?
O0 C7 H7A 109.5 . . ?
O0 C7 H7B 109.5 . . ?
O0 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O0 C0 C3 115.8(16) . . ?
O0 C0 C05K 125.6(16) . . ?
C05K C0 C3 118.7(15) . . ?
C5 C05K C0 121.0(17) . . ?
C5 C05K H05K 119.5 . . ?
C0 C05K H05K 119.5 . . ?
F0 P006 F1 177.6(3) . . ?
F00L P006 F1 89.1(3) . . ?
F00L P006 F0 89.8(3) . . ?
F00P P006 F1 87.3(3) . . ?
F00P P006 F0 90.6(2) . . ?
F00P P006 F00L 90.2(2) . . ?
F00P P006 F02M 90.2(3) . . ?
F00P P006 F03L 178.2(3) . . ?
F02M P006 F1 89.1(3) . . ?
F02M P006 F0 92.1(3) . . ?
F02M P006 F00L 178.1(3) . . ?
F03L P006 F1 90.9(3) . . ?
F03L P006 F0 91.2(3) . . ?
F03L P006 F00L 89.6(3) . . ?
F03L P006 F02M 90.0(3) . . ?
F008 P003 F00B 89.5(2) . . ?
F008 P003 F00F 90.6(2) . . ?
F008 P003 F00T 89.7(2) . . ?
F008 P003 F00Z 178.3(2) . . ?
F00B P003 F00F 178.7(2) . . ?
F00E P003 F008 90.5(2) . . ?
F00E P003 F00B 90.6(2) . . ?
F00E P003 F00F 90.7(2) . . ?
F00E P003 F00T 179.0(2) . . ?
F00E P003 F00Z 90.2(2) . . ?
F00T P003 F00B 88.5(2) . . ?
F00T P003 F00F 90.2(2) . . ?
F00T P003 F00Z 89.5(2) . . ?
F00Z P003 F00B 89.0(2) . . ?
F00Z P003 F00F 90.9(2) . . ?
C03Q C12 H12 120.0 . . ?
C03Q C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C03W C03Q C02M 119.3(5) . . ?
C03P C03Q C02M 124.2(5) . . ?
C03P C03Q C03W 116.2(5) . . ?
C12 C03Q C02M 115.4(5) . . ?
C13 C03Q C02M 123.4(5) . . ?
C13 C03Q C12 120.0 . . ?
C03Q C13 H13 120.0 . . ?
C17 C13 C03Q 120.0 . . ?
C17 C13 H13 120.0 . . ?
C13 C17 H17 120.0 . . ?
C13 C17 C10 120.0 . . ?
C10 C17 H17 120.0 . . ?
C17 C10 H10 120.0 . . ?
C17 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O00Y C1 H1A 109.5 . . ?
O00Y C1 H1B 109.5 . . ?
O00Y C1 H1C 109.5 . . ?
C04M O00Y C1 112(2) . . ?

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
Co02 N01B C01Q C016 14.5(5) . . . . ?
Co02 N01B C01Q C02H -162.8(4) . . . . ?
Co02 N01B C058 C043 -23.6(6) . . . . ?
Co02 N01B C058 C04V 157.8(4) . . . . ?
Co02 N01E C00N C00C -0.5(5) . . . . ?
Co02 N01E C00N C02O 179.7(3) . . . . ?
Co02 N01E C016 C01Q -1.9(5) . . . . ?
Co02 N01E C016 C03S 179.9(3) . . . . ?
Co02 N01L C02P C01C 27.5(4) . . . . ?
Co02 N01L C02P C04A -150.0(4) . . . . ?
Co02 N01L C04C C017 -42.1(5) . . . . ?
Co02 N01L C04C C04X 141.9(4) . . . . ?
Co02 N01N C00C C00N 31.2(4) . . . . ?
Co02 N01N C00C C048 -145.3(4) . . . . ?
Co02 N01N C025 C01J 136.5(4) . . . . ?
Co02 N01N C025 C03U -44.3(5) . . . . ?
Co02 N038 C01C C028 -177.3(3) . . . . ?
Co02 N038 C01C C02P 3.5(5) . . . . ?
Co02 N038 C034 C026 -3.1(5) . . . . ?
Co02 N038 C034 C02R 178.2(3) . . . . ?
Co02 N03C C026 C034 12.8(5) . . . . ?
Co02 N03C C026 C04I -166.0(4) . . . . ?
Co02 N03C C03G C03M 161.6(5) . . . . ?
Co02 N03C C03G C020 -21.4(12) . . . . ?
Co02 N03C C03G C6 -21(2) . . . . ?
O00L C036 C03J C056 -177.2(4) . . . . ?
O00X C04M C05B C02Q -175.8(8) . . . . ?
O057 C040 C05J C052 179.4(9) . . . . ?
N01B C01Q C02H C03I 1.0(7) . . . . ?
N01E C00N C02O C02M 0.8(7) . . . . ?
N01E C016 C01Q N01B -9.2(6) . . . . ?
N01E C016 C01Q C02H 168.2(4) . . . . ?
N01E C016 C03S C02M 0.1(7) . . . . ?
N01L C02P C04A C04J 0.1(7) . . . . ?
N01L C04C C04X C04J 2.3(7) . . . . ?
N01N C00C C00N N01E -23.6(5) . . . . ?
N01N C00C C00N C02O 156.3(4) . . . . ?
N01N C00C C048 C03V 0.5(7) . . . . ?
N01N C025 C03U C00U 141.2(4) . . . . ?
N01N C025 C03U C056 -41.1(6) . . . . ?
N038 C01C C028 C03B -2.2(6) . . . . ?
N038 C01C C02P N01L -23.3(5) . . . . ?
N038 C01C C02P C04A 154.2(4) . . . . ?
N03C C026 C034 N038 -7.3(6) . . . . ?
N03C C026 C034 C02R 171.4(4) . . . . ?
N03C C026 C04I C03L 2.2(9) . . . . ?
N03C C03G C03M C03L 1.3(10) . . . . ?
N03C C03G C020 C052 132.9(12) . . . . ?
N03C C03G C020 C01P -51.6(18) . . . . ?
N03C C03G C6 C2 -45(4) . . . . ?
N03C C03G C6 C5 135(2) . . . . ?
O0 C0 C05K C5 -178.3(17) . . . . ?
C00C N01N C025 C01J -5.8(6) . . . . ?
C00C N01N C025 C03U 173.4(4) . . . . ?
C00C C00N C02O C02M -179.1(4) . . . . ?
C00N N01E C016 C01Q 177.8(4) . . . . ?
C00N N01E C016 C03S -0.5(6) . . . . ?
C00N C00C C048 C03V -175.9(4) . . . . ?
C00P C017 C02Q C05B -1.0(7) . . . . ?
C00P C017 C04C N01L 146.5(4) . . . . ?
C00P C017 C04C C04X -37.4(6) . . . . ?
C00P C046 C04M O00X 175.7(9) . . . . ?
C00P C046 C04M C05B -1.6(7) . . . . ?
C00P C046 C04M O00Y -179(2) . . . . ?
C00U C010 C036 O00L 177.9(4) . . . . ?
C00U C010 C036 C03J -1.9(7) . . . . ?
C00U C03U C056 C03J -1.9(6) . . . . ?
C010 C00U C03U C025 -179.7(4) . . . . ?
C010 C00U C03U C056 2.7(6) . . . . ?
C010 C036 C03J C056 2.6(7) . . . . ?
C016 N01E C00N C00C 179.9(4) . . . . ?
C016 N01E C00N C02O 0.0(6) . . . . ?
C016 C01Q C02H C03I -176.2(4) . . . . ?
C017 C00P C046 C04M 0.1(7) . . . . ?
C017 C02Q C05B C04M -0.5(7) . . . . ?
C017 C04C C04X C04J -173.7(4) . . . . ?
C01C N038 C034 C026 177.3(4) . . . . ?
C01C N038 C034 C02R -1.3(6) . . . . ?
C01C C028 C03B C03D -178.4(4) . . . . ?
C01C C028 C03B C02R 1.2(6) . . . . ?
C01C C02P C04A C04J -177.3(4) . . . . ?
C01J C025 C03U C00U -39.5(6) . . . . ?
C01J C025 C03U C056 138.1(5) . . . . ?
C01J C03V C048 C00C -3.6(7) . . . . ?
C01Q N01B C058 C043 174.7(4) . . . . ?
C01Q N01B C058 C04V -3.9(6) . . . . ?
C01Q C016 C03S C02M -177.9(4) . . . . ?
C01Q C02H C03I C04V -1.5(7) . . . . ?
C01U C02K C049 O01X 178.1(4) . . . . ?
C01U C02K C049 C042 -0.6(7) . . . . ?
C01U C043 C04W C042 0.4(7) . . . . ?
C01U C043 C058 N01B -50.8(6) . . . . ?
C01U C043 C058 C04V 127.8(5) . . . . ?
C025 N01N C00C C00N -179.3(4) . . . . ?
C025 N01N C00C C048 4.2(6) . . . . ?
C025 C01J C03V C048 2.1(8) . . . . ?
C025 C03U C056 C03J -179.6(4) . . . . ?
C026 N03C C03G C03M -2.3(8) . . . . ?
C026 N03C C03G C020 174.7(10) . . . . ?
C026 N03C C03G C6 175(2) . . . . ?
C028 C01C C02P N01L 157.6(4) . . . . ?
C028 C01C C02P C04A -24.9(6) . . . . ?
C02H C03I C04V C058 -0.6(8) . . . . ?
C02K C01U C043 C04W 0.2(7) . . . . ?
C02K C01U C043 C058 -174.7(4) . . . . ?
C02M C03Q C13 C17 -166.7(6) . . . . ?
C02N C02U C04Y C03D -0.8(9) . . . . ?
C02U C02N C024 C04G -1.9(9) . . . . ?
C02U C04Y C03D C04G 0.5(8) . . . . ?
C02U C04Y C03D C03B 179.5(5) . . . . ?
C04Y C03D C04G C024 -0.9(7) . . . . ?
C04Y C03D C03B C028 31.2(6) . . . . ?
C04Y C03D C03B C02R -148.3(5) . . . . ?
C03D C04G C024 C02N 1.6(8) . . . . ?
C04G C03D C03B C028 -149.8(5) . . . . ?
C04G C03D C03B C02R 30.6(6) . . . . ?
C024 C02N C02U C04Y 1.4(9) . . . . ?
C02O C02M C03S C016 0.7(7) . . . . ?
C02O C02M C03Q C03W 160.7(5) . . . . ?
C02O C02M C03Q C03P -12.6(9) . . . . ?
C02O C02M C03Q C12 -130.5(7) . . . . ?
C02O C02M C03Q C13 36.8(9) . . . . ?
C02P N01L C04C C017 171.0(4) . . . . ?
C02P N01L C04C C04X -4.9(6) . . . . ?
C02P C01C C028 C03B 176.9(4) . . . . ?
C02P C04A C04J C04X -2.8(7) . . . . ?
C02Q C017 C04C N01L -38.7(6) . . . . ?
C02Q C017 C04C C04X 137.3(4) . . . . ?
C034 N038 C01C C028 2.2(6) . . . . ?
C034 N038 C01C C02P -176.9(4) . . . . ?
C034 C026 C04I C03L -176.5(5) . . . . ?
C034 C02R C03B C028 -0.3(6) . . . . ?
C034 C02R C03B C03D 179.3(4) . . . . ?
C036 C03J C056 C03U -0.7(7) . . . . ?
C03B C03D C04G C024 -179.9(5) . . . . ?
C03B C02R C034 N038 0.4(6) . . . . ?
C03B C02R C034 C026 -178.2(4) . . . . ?
C03G N03C C026 C034 179.4(4) . . . . ?
C03G N03C C026 C04I 0.6(7) . . . . ?
C03G C020 C01P C04D -178.6(18) . . . . ?
C03I C04V C058 N01B 3.4(7) . . . . ?
C03I C04V C058 C043 -175.2(5) . . . . ?
C03M C03G C020 C052 -50.1(19) . . . . ?
C03M C03G C020 C01P 125.4(15) . . . . ?
C03M C03G C6 C2 133(2) . . . . ?
C03M C03G C6 C5 -47(3) . . . . ?
C03M C03L C04I C026 -3.2(10) . . . . ?
C03S C016 C01Q N01B 169.0(4) . . . . ?
C03S C016 C01Q C02H -13.6(7) . . . . ?
C03S C02M C02O C00N -1.1(7) . . . . ?
C03S C02M C03Q C03W -20.0(8) . . . . ?
C03S C02M C03Q C03P 166.6(6) . . . . ?
C03S C02M C03Q C12 48.7(8) . . . . ?
C03S C02M C03Q C13 -144.0(8) . . . . ?
C03U C00U C010 C036 -0.8(7) . . . . ?
C03V C01J C025 N01N 2.8(7) . . . . ?
C03V C01J C025 C03U -176.4(4) . . . . ?
C03Y O00L C036 C010 -170.5(4) . . . . ?
C03Y O00L C036 C03J 9.3(7) . . . . ?
C043 C01U C02K C049 -0.1(7) . . . . ?
C046 C00P C017 C02Q 1.2(7) . . . . ?
C046 C00P C017 C04C 176.1(4) . . . . ?
C046 C04M C05B C02Q 1.9(8) . . . . ?
C046 C04M O00Y C1 152(3) . . . . ?
C047 O00X C04M C046 1.8(16) . . . . ?
C047 O00X C04M C05B 179.3(9) . . . . ?
C048 C00C C00N N01E 153.0(4) . . . . ?
C048 C00C C00N C02O -27.1(7) . . . . ?
C049 C042 C04W C043 -1.1(7) . . . . ?
C04A C04J C04X C04C 1.7(7) . . . . ?
C04C N01L C02P C01C -178.7(4) . . . . ?
C04C N01L C02P C04A 3.8(6) . . . . ?
C04C C017 C02Q C05B -175.9(4) . . . . ?
C04D C040 C05J C052 -0.5(15) . . . . ?
C040 C04D C01P C020 1(3) . . . . ?
C040 C05J C052 C020 -1.4(16) . . . . ?
C05J C052 C020 C03G 178.8(12) . . . . ?
C05J C052 C020 C01P 3(2) . . . . ?
C052 C020 C01P C04D -3(3) . . . . ?
C020 C03G C03M C03L -175.5(12) . . . . ?
C01P C04D C040 O057 -179.3(14) . . . . ?
C01P C04D C040 C05J 0.6(19) . . . . ?
C04I C026 C034 N038 171.5(5) . . . . ?
C04I C026 C034 C02R -9.8(7) . . . . ?
C04I C03L C03M C03G 1.5(11) . . . . ?
C04N O057 C040 C04D 169.8(9) . . . . ?
C04N O057 C040 C05J -10.0(12) . . . . ?
C04W C042 C049 O01X -177.7(4) . . . . ?
C04W C042 C049 C02K 1.1(7) . . . . ?
C04W C043 C058 N01B 134.5(5) . . . . ?
C04W C043 C058 C04V -46.9(6) . . . . ?
C058 N01B C01Q C016 179.1(4) . . . . ?
C058 N01B C01Q C02H 1.8(6) . . . . ?
C058 C043 C04W C042 175.3(4) . . . . ?
C05B C04M O00Y C1 -24(5) . . . . ?
C05E O01X C049 C02K 0.5(7) . . . . ?
C05E O01X C049 C042 179.2(5) . . . . ?
C05F C03W C03Q C02M -178.6(6) . . . . ?
C05F C03W C03Q C03P -4.7(10) . . . . ?
C03W C05F C055 C03F 0.7(9) . . . . ?
C03P C03F C055 C05F 3.1(9) . . . . ?
C03F C03P C03Q C02M -177.6(6) . . . . ?
C03F C03P C03Q C03W 8.9(11) . . . . ?
C055 C05F C03W C03Q 0.1(10) . . . . ?
C2 C3 C0 O0 -178(2) . . . . ?
C2 C3 C0 C05K 2(3) . . . . ?
C3 C2 C6 C03G -178(3) . . . . ?
C3 C2 C6 C5 3(5) . . . . ?
C3 C0 C05K C5 2(3) . . . . ?
C6 C03G C03M C03L -176(2) . . . . ?
C6 C2 C3 C0 -4(4) . . . . ?
C6 C5 C05K C0 -3(3) . . . . ?
C7 O0 C0 C3 178.6(19) . . . . ?
C7 O0 C0 C05K -2(3) . . . . ?
C05K C5 C6 C03G -179(3) . . . . ?
C05K C5 C6 C2 1(4) . . . . ?
C12 C03Q C13 C17 0.0 . . . . ?
C03Q C02M C02O C00N 178.2(4) . . . . ?
C03Q C02M C03S C016 -178.6(4) . . . . ?
C03Q C03P C03F C055 -8.4(11) . . . . ?
C03Q C12 C11 C10 0.0 . . . . ?
C03Q C13 C17 C10 0.0 . . . . ?
C13 C17 C10 C11 0.0 . . . . ?
C17 C10 C11 C12 0.0 . . . . ?
C11 C12 C03Q C02M 167.7(6) . . . . ?
C11 C12 C03Q C13 0.0 . . . . ?
O00Y C04M C05B C02Q 178(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.246 0.250 -0.708 492.8 107.6 '5 CH3CN'
2 0.754 0.750 -0.941 492.8 108.3 '5 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.689
