# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_mnphent-40-1_0001_run0_hkl4_sg14
_database_code_depnum_ccdc_archive 'CCDC 2373481'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H23 F12 Mn N2 O6)'
_chemical_formula_sum            'C62 H46 F24 Mn2 N4 O12'
_chemical_formula_weight         1604.91
_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 0.0016 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0115 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2821 0.6561 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0032 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0064 0.0053 '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'

_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                   23.526(17)
_cell_length_b                   13.451(9)
_cell_length_c                   24.162(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.970(6)
_cell_angle_gamma                90
_cell_volume                     6987(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10221
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.811
_cell_measurement_theta_min      1.600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83193
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.710
_diffrn_reflns_theta_max         23.811
_diffrn_reflns_theta_min         1.600
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67018
_diffrn_source                   Sirius-MANACA
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6787
_reflns_number_total             12756
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         12756
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1787P)²+7.6871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.3269
_refine_special_details          disorder
_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
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
 C43-C41 \\sim C43A-C41A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C41-C40 \\sim C41A-C40A
 with sigma of 0.02
 C51-C49 \\sim C51A-C49A
 with sigma of 0.04
 C41-C46 \\sim C41A-C46A
 with sigma of 0.02
 C42-C46 \\sim C42A-C46A
 with sigma of 0.04
 C49-C47 \\sim C49A-C47A
 with sigma of 0.04
 C39-C51 \\sim C39-C51A
 with sigma of 0.04
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C42-C40 \\sim C42A-C40A
 with sigma of 0.04
 C52-C47 \\sim C52A-C47A
 with sigma of 0.02
 C41-C39 \\sim C41A-C39
 with sigma of 0.04
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C40-C46 \\sim C40A-C46A
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C39-C47 \\sim C39-C47A
 with sigma of 0.04
 C47-C46 \\sim C47A-C46A
 with sigma of 0.02
 C52-C46 \\sim C52A-C46A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 C51-C47 \\sim C51A-C47A
 with sigma of 0.04
 C45-C41 \\sim C45A-C41A
 with sigma of 0.04
 C40-C39 \\sim C40A-C39
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C41-C47 \\sim C41A-C47A
 with sigma of 0.04
 C48-C52 \\sim C48A-C52A
 with sigma of 0.04
 C39-C52 \\sim C39-C52A
 with sigma of 0.02
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C21-C16 \\sim C21A-C16A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C21-C8 \\sim C21A-C8
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C20-C16 \\sim C20A-C16A
 with sigma of 0.04
 C10-C15 \\sim C10A-C15A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C20-C8 \\sim C20A-C8
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C21-C15 \\sim C21A-C15A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C8-C16 \\sim C8-C16A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C9-C15 \\sim C9A-C15A
 with sigma of 0.04
 C14-C10 \\sim C14A-C10A
 with sigma of 0.04
 C10-C16 \\sim C10A-C16A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C17-C15 \\sim C17A-C15A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C14-C12 \\sim C14A-C12A
 with sigma of 0.04
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C58-F21 \\sim C58-F21A
 with sigma of 0.02
 C58-F19 \\sim C58-F19A
 with sigma of 0.02
 C58-F20 \\sim C58-F20A
 with sigma of 0.02
3. Restrained planarity
 C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.1
 C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52
 with sigma of 0.1
 C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(F21) = Uanis(F19) = Uanis(F20) = Uanis(F19A) = Uanis(F20A) = Uanis(F21A)
Uanis(C8) = Uanis(C15) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C13) = Uanis(C14) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) =
Uanis(C20) = Uanis(C21) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
= Uanis(C13A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) =
Uanis(C18A) = Uanis(C19A) = Uanis(C20A) = Uanis(C21A)
Uanis(C40) = Uanis(C39) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) =
Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50) =
Uanis(C51) = Uanis(C52) = Uanis(C40A) = Uanis(C41A) = Uanis(C42A) = Uanis(C43A)
= Uanis(C44A) = Uanis(C45A) = Uanis(C48A) = Uanis(C49A) = Uanis(C50A) =
Uanis(C51A) = Uanis(C52A) = Uanis(C46A) = Uanis(C47A)
5. Others
 Sof(C52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=
 Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(C46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=
 Sof(H44A)=Sof(C43A)=Sof(H43A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(C40A)=
 Sof(H40A)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C48)=Sof(H48)=Sof(C44)=Sof(H44)=Sof(C43)=Sof(H43)=
 Sof(C42)=Sof(H42)=Sof(C41)=Sof(C40)=Sof(H40)=Sof(C52)=Sof(C51)=Sof(H51)=
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C47)=Sof(C46)=FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=Sof(C21A)=Sof(C20A)=
 Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=1-FVAR(2)
 Sof(C17)=Sof(H17)=Sof(C14)=Sof(H14)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(H13)=Sof(C15)=Sof(C16)=FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C24(H24), C55(H55), C60(H60), C45(H45), C48(H48), C44(H44),
 C43(H43), C42(H42), C40(H40), C51(H51), C50(H50), C49(H49), C17(H17), C14(H14),
  C18(H18), C19(H19), C20(H20), C9(H9), C11(H11), C12(H12), C13(H13),
 C51A(H51A), C50A(H50A), C49A(H49A), C48A(H48A), C45A(H45A), C44A(H44A),
 C43A(H43A), C42A(H42A), C40A(H40A), C9A(H9A), C11A(H11A), C12A(H12A),
 C13A(H13A), C14A(H14A), C20A(H20A), C19A(H19A), C18A(H18A), C17A(H17A)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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
Mn1 Mn 0.95718(5) 0.38174(7) 0.68698(4) 0.0536(3) Uani 1 1 d . . . . .
Mn2 Mn 0.53894(5) 0.24711(8) 0.31367(5) 0.0608(3) Uani 1 1 d . . . . .
F4 F 1.0136(2) 0.3800(3) 0.52017(19) 0.0802(13) Uani 1 1 d . . . . .
F10 F 0.7806(2) 0.4650(4) 0.72572(18) 0.0811(13) Uani 1 1 d . . . . .
F5 F 1.0903(2) 0.3063(4) 0.5900(2) 0.0803(12) Uani 1 1 d . . . . .
O1 O 1.0359(2) 0.4672(3) 0.73773(19) 0.0608(11) Uani 1 1 d . . . . .
O7 O 0.4636(2) 0.3338(3) 0.2564(2) 0.0649(12) Uani 1 1 d . . . . .
O4 O 1.0119(2) 0.3223(3) 0.64185(18) 0.0588(11) Uani 1 1 d . . . . .
O6 O 0.8772(2) 0.4372(3) 0.6979(2) 0.0606(12) Uani 1 1 d . . . . .
O2 O 1.0175(2) 0.8089(3) 0.72861(19) 0.0615(12) Uani 1 1 d . . . . .
F6 F 1.0247(3) 0.2211(3) 0.51677(19) 0.0872(14) Uani 1 1 d . . . . .
O3 O 0.8964(2) 0.2619(3) 0.6388(2) 0.0615(12) Uani 1 1 d . . . . .
F12 F 0.7470(2) 0.3594(4) 0.6533(2) 0.0927(15) Uani 1 1 d . . . . .
O5 O 0.9264(2) 0.4904(4) 0.6145(2) 0.0638(12) Uani 1 1 d . . . . .
F7 F 0.8835(2) 0.6469(4) 0.5272(2) 0.0927(15) Uani 1 1 d . . . . .
O10 O 0.4761(2) 0.1913(4) 0.3510(2) 0.0693(13) Uani 1 1 d . . . . .
O12 O 0.6271(3) 0.2985(4) 0.3165(2) 0.0700(13) Uani 1 1 d . . . . .
F11 F 0.7239(2) 0.5140(4) 0.6362(2) 0.0973(16) Uani 1 1 d . . . . .
F14 F 0.3878(3) 0.1679(4) 0.3910(2) 0.0930(14) Uani 1 1 d . . . . .
O8 O 0.4772(3) 0.6744(4) 0.2690(2) 0.0724(14) Uani 1 1 d . . . . .
F24 F 0.7338(2) 0.3359(4) 0.3056(3) 0.1048(17) Uani 1 1 d . . . . .
F8 F 0.8841(3) 0.5014(4) 0.4921(2) 0.0985(16) Uani 1 1 d . . . . .
F13 F 0.4567(3) 0.2459(4) 0.4629(3) 0.1058(17) Uani 1 1 d . . . . .
O11 O 0.5604(3) 0.3584(4) 0.3839(2) 0.0776(15) Uani 1 1 d . . . . .
N1 N 1.0436(3) 0.5598(4) 0.7279(2) 0.0578(14) Uani 1 1 d . . . . .
F2 F 0.8234(3) 0.1400(5) 0.5001(2) 0.118(2) Uani 1 1 d . . . . .
F9 F 0.7974(2) 0.5647(5) 0.4859(2) 0.118(2) Uani 1 1 d . . . . .
F15 F 0.4483(3) 0.0876(4) 0.4688(2) 0.1118(19) Uani 1 1 d . . . . .
O9 O 0.5935(3) 0.1219(4) 0.3639(2) 0.0744(14) Uani 1 1 d . . . . .
N3 N 0.4528(3) 0.4242(4) 0.2655(3) 0.0653(15) Uani 1 1 d . . . . .
N2 N 1.0352(3) 0.7196(4) 0.7232(2) 0.0584(14) Uani 1 1 d . . . . .
N4 N 0.4601(3) 0.5836(4) 0.2728(3) 0.0672(16) Uani 1 1 d . . . . .
F22 F 0.7531(3) 0.2190(5) 0.3706(3) 0.1140(19) Uani 1 1 d . . . . .
F17 F 0.6990(3) 0.0471(5) 0.4430(3) 0.126(2) Uani 1 1 d . . . . .
F16 F 0.6590(3) 0.0084(6) 0.5040(3) 0.141(3) Uani 1 1 d . . . . .
C1 C 1.0142(3) 0.6375(5) 0.7387(3) 0.0543(15) Uani 1 1 d . . . . .
F23 F 0.7803(3) 0.3661(6) 0.4001(4) 0.150(3) Uani 1 1 d . . . . .
C25 C 0.9896(4) 0.2862(5) 0.5894(3) 0.0653(19) Uani 1 1 d . . . . .
C32 C 0.4860(3) 0.5032(5) 0.2612(3) 0.0597(17) Uani 1 1 d . . . . .
F1 F 0.8218(4) 0.1025(6) 0.5831(3) 0.172(4) Uani 1 1 d . . . . .
C30 C 0.8281(3) 0.4650(5) 0.6560(3) 0.0608(17) Uani 1 1 d . . . . .
F18 F 0.6364(3) -0.0742(5) 0.4239(4) 0.146(3) Uani 1 1 d . . . . .
C29 C 0.8197(4) 0.5024(5) 0.5988(3) 0.0648(18) Uani 1 1 d . . . . .
H29 H 0.779239 0.520385 0.570475 0.078 Uiso 1 1 calc R U . . .
C54 C 0.4927(4) 0.1512(6) 0.4021(3) 0.0683(19) Uani 1 1 d . . . . .
C28 C 0.8703(4) 0.5130(6) 0.5836(3) 0.0649(18) Uani 1 1 d . . . . .
C26 C 1.0309(5) 0.2973(6) 0.5547(3) 0.072(2) Uani 1 1 d . . . . .
C31 C 0.7700(4) 0.4517(7) 0.6681(3) 0.073(2) Uani 1 1 d . . . . .
C24 C 0.9313(4) 0.2411(5) 0.5599(3) 0.0665(19) Uani 1 1 d . . . . .
H24 H 0.919907 0.216684 0.519899 0.080 Uiso 1 1 calc R U . . .
C2 C 1.0948(4) 0.5909(5) 0.7097(3) 0.0658(18) Uani 1 1 d . . . . .
C23 C 0.8893(4) 0.2305(5) 0.5869(3) 0.0637(18) Uani 1 1 d . . . . .
C3 C 1.0751(4) 0.6991(5) 0.6893(3) 0.0631(18) Uani 1 1 d . . . . .
C61 C 0.6715(4) 0.3294(6) 0.3619(4) 0.075(2) Uani 1 1 d . . . . .
C55 C 0.5471(4) 0.0992(6) 0.4345(3) 0.077(2) Uani 1 1 d . . . . .
H55 H 0.553101 0.070333 0.472381 0.093 Uiso 1 1 calc R U . . .
C35 C 0.4115(5) 0.5608(6) 0.2975(4) 0.085(3) Uani 1 1 d . . . . .
C33 C 0.3940(4) 0.4535(6) 0.2723(5) 0.085(3) Uani 1 1 d . . . . .
C56 C 0.5931(4) 0.0888(6) 0.4124(4) 0.075(2) Uani 1 1 d . . . . .
C6 C 1.1273(4) 0.7743(6) 0.7055(4) 0.083(2) Uani 1 1 d . . . . .
H6A H 1.148137 0.780606 0.749640 0.125 Uiso 1 1 calc R U . . .
H6B H 1.110204 0.838858 0.687771 0.125 Uiso 1 1 calc R U . . .
H6C H 1.157372 0.751959 0.689536 0.125 Uiso 1 1 calc R U . . .
F3 F 0.7818(3) 0.2357(7) 0.5416(4) 0.183(4) Uani 1 1 d . . . . .
C4 C 1.1534(4) 0.5874(7) 0.7688(4) 0.087(2) Uani 1 1 d . . . . .
H4A H 1.189702 0.604701 0.760600 0.130 Uiso 1 1 calc R U . . .
H4B H 1.158643 0.520184 0.785857 0.130 Uiso 1 1 calc R U . . .
H4C H 1.149356 0.634890 0.797705 0.130 Uiso 1 1 calc R U . . .
C59 C 0.6150(4) 0.3794(7) 0.4209(4) 0.087(3) Uani 1 1 d . . . . .
C57 C 0.6483(5) 0.0214(10) 0.4469(5) 0.104(3) Uani 1 1 d . . . . .
C53 C 0.4459(5) 0.1645(7) 0.4311(4) 0.080(2) Uani 1 1 d . . . . .
C5 C 1.0998(4) 0.5205(6) 0.6628(4) 0.083(2) Uani 1 1 d . . . . .
H5A H 1.061459 0.523486 0.625827 0.125 Uiso 1 1 calc R U . . .
H5B H 1.106164 0.452569 0.678813 0.125 Uiso 1 1 calc R U . . .
H5C H 1.135157 0.540108 0.653586 0.125 Uiso 1 1 calc R U . . .
C27 C 0.8586(4) 0.5556(8) 0.5219(4) 0.084(2) Uani 1 1 d . . . . .
C60 C 0.6699(4) 0.3679(8) 0.4146(4) 0.096(3) Uani 1 1 d . . . . .
H60 H 0.707776 0.386737 0.446918 0.115 Uiso 1 1 calc R U . . .
C7 C 1.0316(5) 0.7059(7) 0.6216(3) 0.084(2) Uani 1 1 d . . . . .
H7A H 1.055342 0.692550 0.597172 0.126 Uiso 1 1 calc R U . . .
H7B H 1.013574 0.772732 0.612485 0.126 Uiso 1 1 calc R U . . .
H7C H 0.998191 0.656767 0.612043 0.126 Uiso 1 1 calc R U . . .
C34 C 0.3414(5) 0.4497(7) 0.2103(5) 0.109(3) Uani 1 1 d . . . . .
H34A H 0.302211 0.465573 0.213501 0.164 Uiso 1 1 calc R U . . .
H34B H 0.338889 0.382858 0.193346 0.164 Uiso 1 1 calc R U . . .
H34C H 0.348998 0.498191 0.183797 0.164 Uiso 1 1 calc R U . . .
C36 C 0.3838(5) 0.3814(6) 0.3164(6) 0.112(4) Uani 1 1 d . . . . .
H36A H 0.421614 0.378199 0.353984 0.168 Uiso 1 1 calc R U . . .
H36B H 0.374339 0.315093 0.298087 0.168 Uiso 1 1 calc R U . . .
H36C H 0.349029 0.404618 0.325437 0.168 Uiso 1 1 calc R U . . .
C37 C 0.3590(5) 0.6347(7) 0.2733(6) 0.118(4) Uani 1 1 d . . . . .
H37A H 0.373861 0.700232 0.290888 0.177 Uiso 1 1 calc R U . . .
H37B H 0.324983 0.613365 0.284090 0.177 Uiso 1 1 calc R U . . .
H37C H 0.343990 0.638420 0.229107 0.177 Uiso 1 1 calc R U . . .
C38 C 0.4464(6) 0.5658(7) 0.3670(4) 0.120(4) Uani 1 1 d . . . . .
H38A H 0.482069 0.520448 0.380138 0.180 Uiso 1 1 calc R U . . .
H38B H 0.418276 0.546377 0.385842 0.180 Uiso 1 1 calc R U . . .
H38C H 0.461101 0.633868 0.379058 0.180 Uiso 1 1 calc R U . . .
C58 C 0.6179(5) 0.4308(12) 0.4774(5) 0.170(8) Uani 1 1 d D . . . .
C45 C 0.6807(6) 0.4629(9) 0.1788(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H45 H 0.720081 0.494684 0.196470 0.105 Uiso 0.733(5) 1 calc R U P A 1
C48 C 0.7024(6) 0.5798(10) 0.2881(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H48 H 0.735052 0.576608 0.274653 0.105 Uiso 0.733(5) 1 calc R U P A 1
C44 C 0.6654(6) 0.3992(9) 0.1280(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H44 H 0.696230 0.390010 0.112512 0.105 Uiso 0.733(5) 1 calc R U P A 1
C43 C 0.6132(6) 0.3523(10) 0.1008(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H43 H 0.608613 0.309008 0.068234 0.105 Uiso 0.733(5) 1 calc R U P A 1
C42 C 0.5618(6) 0.3635(11) 0.1183(6) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H42 H 0.522284 0.333172 0.097454 0.105 Uiso 0.733(5) 1 calc R U P A 1
C41 C 0.5772(6) 0.4272(9) 0.1723(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
C40 C 0.5296(6) 0.4400(8) 0.1925(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H40 H 0.490432 0.409235 0.170968 0.105 Uiso 0.733(5) 1 calc R U P A 1
C39 C 0.5393(4) 0.4995(6) 0.2459(3) 0.0872(9) Uani 1 1 d D . . . .
C52 C 0.5985(6) 0.5434(10) 0.2760(6) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
C51 C 0.6087(6) 0.5951(10) 0.3292(5) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H51 H 0.576342 0.601192 0.342929 0.105 Uiso 0.733(5) 1 calc R U P A 1
C50 C 0.6656(6) 0.6370(10) 0.3614(6) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H50 H 0.673852 0.671698 0.398143 0.105 Uiso 0.733(5) 1 calc R U P A 1
C49 C 0.7108(6) 0.6271(10) 0.3387(6) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
H49 H 0.750399 0.656181 0.361051 0.105 Uiso 0.733(5) 1 calc R U P A 1
C47 C 0.6451(6) 0.5343(11) 0.2543(6) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
C46 C 0.6349(6) 0.4774(11) 0.2023(6) 0.0872(9) Uani 0.733(5) 1 d D . P A 1
C62 C 0.7364(5) 0.3152(8) 0.3611(5) 0.095(3) Uani 1 1 d . . . . .
C22 C 0.8300(5) 0.1770(7) 0.5536(4) 0.087(2) Uani 1 1 d . . . . .
C17 C 0.8079(7) 0.7054(10) 0.7411(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H17 H 0.778707 0.699570 0.758871 0.104 Uiso 0.698(5) 1 calc R U P B 1
C14 C 0.8426(6) 0.5894(9) 0.8516(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H14 H 0.803156 0.621125 0.837997 0.104 Uiso 0.698(5) 1 calc R U P B 1
C18 C 0.7907(7) 0.7633(9) 0.6828(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H18 H 0.751046 0.794309 0.665905 0.104 Uiso 0.698(5) 1 calc R U P B 1
C19 C 0.8296(6) 0.7735(9) 0.6527(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H19 H 0.817400 0.808226 0.615402 0.104 Uiso 0.698(5) 1 calc R U P B 1
C20 C 0.8867(6) 0.7301(9) 0.6806(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H20 H 0.914560 0.735701 0.661224 0.104 Uiso 0.698(5) 1 calc R U P B 1
C21 C 0.9080(9) 0.6763(13) 0.7370(8) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
C8 C 0.9664(4) 0.6308(6) 0.7636(4) 0.0866(9) Uani 1 1 d D . . . .
C9 C 0.9815(8) 0.5763(10) 0.8159(7) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H9 H 1.021671 0.546876 0.833300 0.104 Uiso 0.698(5) 1 calc R U P B 1
C10 C 0.9415(6) 0.5613(9) 0.8453(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
C11 C 0.9588(7) 0.5020(11) 0.8993(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H11 H 0.999143 0.473450 0.917502 0.104 Uiso 0.698(5) 1 calc R U P B 1
C12 C 0.9177(6) 0.4874(9) 0.9237(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H12 H 0.927913 0.446770 0.958575 0.104 Uiso 0.698(5) 1 calc R U P B 1
C13 C 0.8612(6) 0.5313(9) 0.8979(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
H13 H 0.832618 0.518001 0.915664 0.104 Uiso 0.698(5) 1 calc R U P B 1
C15 C 0.8832(6) 0.6051(10) 0.8211(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
C16 C 0.8649(7) 0.6616(10) 0.7685(6) 0.0866(9) Uani 0.698(5) 1 d D . P B 1
C52A C 0.5547(11) 0.456(2) 0.2024(11) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
C51A C 0.5068(11) 0.402(2) 0.1599(11) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H51A H 0.467296 0.395337 0.161440 0.105 Uiso 0.267(5) 1 calc R U P A 2
C50A C 0.5207(12) 0.359(2) 0.1152(12) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H50A H 0.491409 0.319917 0.083526 0.105 Uiso 0.267(5) 1 calc R U P A 2
C49A C 0.5807(12) 0.376(3) 0.1199(14) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H49A H 0.590077 0.345253 0.089139 0.105 Uiso 0.267(5) 1 calc R U P A 2
C48A C 0.6259(12) 0.426(2) 0.1589(11) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H48A H 0.665426 0.429763 0.157034 0.105 Uiso 0.267(5) 1 calc R U P A 2
C47A C 0.6142(11) 0.476(2) 0.2035(12) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
C46A C 0.6580(11) 0.537(2) 0.2463(12) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
C45A C 0.7189(10) 0.556(2) 0.2487(11) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H45A H 0.732040 0.527200 0.220046 0.105 Uiso 0.267(5) 1 calc R U P A 2
C44A C 0.7585(12) 0.619(2) 0.2945(11) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H44A H 0.798418 0.631945 0.295045 0.105 Uiso 0.267(5) 1 calc R U P A 2
C43A C 0.7454(12) 0.661(2) 0.3358(12) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H43A H 0.776408 0.702393 0.363978 0.105 Uiso 0.267(5) 1 calc R U P A 2
C42A C 0.6866(11) 0.6505(18) 0.3434(11) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H42A H 0.676712 0.679991 0.374050 0.105 Uiso 0.267(5) 1 calc R U P A 2
C41A C 0.6453(9) 0.5839(14) 0.2929(9) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
C40A C 0.5860(10) 0.5642(19) 0.2892(12) 0.0872(9) Uani 0.267(5) 1 d D . P A 2
H40A H 0.574586 0.596424 0.318160 0.105 Uiso 0.267(5) 1 calc R U P A 2
C9A C 0.9129(14) 0.685(2) 0.7321(16) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H9A H 0.909622 0.720030 0.696676 0.104 Uiso 0.302(5) 1 calc R U P B 2
C10A C 0.8638(10) 0.6908(14) 0.7502(10) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
C11A C 0.8076(11) 0.7469(17) 0.7164(11) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H11A H 0.802910 0.779193 0.679792 0.104 Uiso 0.302(5) 1 calc R U P B 2
C12A C 0.7632(11) 0.7535(19) 0.7358(11) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H12A H 0.726484 0.791368 0.715578 0.104 Uiso 0.302(5) 1 calc R U P B 2
C13A C 0.7744(12) 0.7012(19) 0.7876(11) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H13A H 0.743010 0.709479 0.802484 0.104 Uiso 0.302(5) 1 calc R U P B 2
C14A C 0.8182(11) 0.6435(19) 0.8200(11) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H14A H 0.816806 0.606435 0.852952 0.104 Uiso 0.302(5) 1 calc R U P B 2
C15A C 0.8703(11) 0.6390(19) 0.8026(12) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
C16A C 0.9229(11) 0.584(2) 0.8353(12) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
C21A C 0.9765(14) 0.577(2) 0.8152(14) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
C20A C 1.0338(11) 0.5283(18) 0.8524(10) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H20A H 1.066812 0.532890 0.839491 0.104 Uiso 0.302(5) 1 calc R U P B 2
C19A C 1.0456(11) 0.4765(19) 0.9046(10) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H19A H 1.083298 0.442639 0.927538 0.104 Uiso 0.302(5) 1 calc R U P B 2
C18A C 0.9940(12) 0.481(2) 0.9190(12) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H18A H 0.998595 0.447721 0.955403 0.104 Uiso 0.302(5) 1 calc R U P B 2
C17A C 0.9320(12) 0.530(2) 0.8852(11) 0.0866(9) Uani 0.302(5) 1 d D . P B 2
H17A H 0.899632 0.523071 0.898852 0.104 Uiso 0.302(5) 1 calc R U P B 2
F19 F 0.5698(8) 0.4335(14) 0.4891(7) 0.151(3) Uani 0.528(7) 1 d D . P C 2
F20 F 0.6506(9) 0.3630(13) 0.5272(6) 0.151(3) Uani 0.528(7) 1 d D . P C 2
F21 F 0.6566(9) 0.5093(13) 0.4981(6) 0.151(3) Uani 0.528(7) 1 d D . P C 2
F19A F 0.6716(9) 0.4350(17) 0.5209(7) 0.151(3) Uani 0.472(7) 1 d D . P C 3
F20A F 0.5826(10) 0.5234(14) 0.4608(7) 0.151(3) Uani 0.472(7) 1 d D . P C 3
F21A F 0.5852(12) 0.3719(14) 0.4998(8) 0.151(3) Uani 0.472(7) 1 d D . P C 3


_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
Mn1 O1 2.099(5) . ?
Mn1 O4 2.152(4) . ?
Mn1 O6 2.139(5) . ?
Mn1 O2 2.118(4) 2_746 ?
Mn1 O3 2.156(5) . ?
Mn1 O5 2.167(5) . ?
Mn2 O7 2.104(5) . ?
Mn2 O10 2.156(5) . ?
Mn2 O12 2.161(5) . ?
Mn2 O8 2.115(5) 2_645 ?
Mn2 O11 2.163(5) . ?
Mn2 O9 2.166(5) . ?
F4 C26 1.350(9) . ?
F10 C31 1.324(8) . ?
F5 C26 1.315(10) . ?
O1 N1 1.295(7) . ?
O7 N3 1.279(7) . ?
O4 C25 1.256(8) . ?
O6 C30 1.244(8) . ?
O2 N2 1.296(7) . ?
F6 C26 1.343(8) . ?
O3 C23 1.270(8) . ?
F12 C31 1.343(10) . ?
O5 C28 1.261(8) . ?
F7 C27 1.344(10) . ?
O10 C54 1.254(8) . ?
O12 C61 1.240(9) . ?
F11 C31 1.340(9) . ?
F14 C53 1.318(10) . ?
O8 N4 1.301(7) . ?
F24 C62 1.347(11) . ?
F8 C27 1.327(10) . ?
F13 C53 1.302(10) . ?
O11 C59 1.264(10) . ?
N1 C1 1.336(8) . ?
N1 C2 1.500(9) . ?
F2 C22 1.334(9) . ?
F9 C27 1.353(10) . ?
F15 C53 1.365(9) . ?
O9 C56 1.258(9) . ?
N3 C32 1.348(9) . ?
N3 C33 1.511(10) . ?
N2 C1 1.325(8) . ?
N2 C3 1.501(9) . ?
N4 C32 1.325(9) . ?
N4 C35 1.521(9) . ?
F22 C62 1.345(11) . ?
F17 C57 1.280(11) . ?
F16 C57 1.309(11) . ?
C1 C8 1.477(11) . ?
F23 C62 1.277(12) . ?
C25 C26 1.525(10) . ?
C25 C24 1.401(11) . ?
C32 C39 1.445(11) . ?
F1 C22 1.290(11) . ?
C30 C29 1.407(9) . ?
C30 C31 1.520(10) . ?
F18 C57 1.384(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(10) . ?
C54 C55 1.389(11) . ?
C54 C53 1.536(11) . ?
C28 C27 1.516(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.393(10) . ?
C2 C3 1.546(10) . ?
C2 C4 1.530(11) . ?
C2 C5 1.517(10) . ?
C23 C22 1.483(12) . ?
C3 C6 1.514(11) . ?
C3 C7 1.541(10) . ?
C61 C60 1.388(12) . ?
C61 C62 1.547(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(11) . ?
C35 C33 1.555(12) . ?
C35 C37 1.507(13) . ?
C35 C38 1.541(13) . ?
C33 C34 1.506(14) . ?
C33 C36 1.531(12) . ?
C56 C57 1.524(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F3 C22 1.314(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C59 C60 1.372(13) . ?
C59 C58 1.506(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C60 H60 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C58 F19 1.274(17) . ?
C58 F20 1.456(17) . ?
C58 F21 1.351(17) . ?
C58 F19A 1.275(17) . ?
C58 F20A 1.459(17) . ?
C58 F21A 1.361(18) . ?
C45 H45 0.9500 . ?
C45 C44 1.418(16) . ?
C45 C46 1.420(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.320(17) . ?
C48 C47 1.402(18) . ?
C44 H44 0.9500 . ?
C44 C43 1.298(16) . ?
C43 H43 0.9500 . ?
C43 C42 1.442(16) . ?
C42 H42 0.9500 . ?
C42 C41 1.478(19) . ?
C41 C40 1.401(16) . ?
C41 C46 1.422(18) . ?
C40 H40 0.9500 . ?
C40 C39 1.456(15) . ?
C39 C52 1.412(15) . ?
C39 C52A 1.37(2) . ?
C39 C40A 1.46(2) . ?
C52 C51 1.394(17) . ?
C52 C47 1.398(16) . ?
C51 H51 0.9500 . ?
C51 C50 1.366(17) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(15) . ?
C49 H49 0.9500 . ?
C47 C46 1.406(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.513(17) . ?
C17 C16 1.364(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.287(16) . ?
C14 C15 1.439(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.44(2) . ?
C21 C8 1.40(2) . ?
C21 C16 1.51(2) . ?
C8 C9 1.38(2) . ?
C8 C9A 1.39(3) . ?
C8 C21A 1.38(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(2) . ?
C10 C11 1.441(19) . ?
C10 C15 1.386(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(17) . ?
C13 H13 0.9500 . ?
C15 C16 1.390(18) . ?
C52A C51A 1.38(2) . ?
C52A C47A 1.41(2) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.38(2) . ?
C50A H50A 0.9500 . ?
C50A C49A 1.39(2) . ?
C49A H49A 0.9500 . ?
C49A C48A 1.29(2) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.38(2) . ?
C47A C46A 1.397(19) . ?
C46A C45A 1.43(2) . ?
C46A C41A 1.42(2) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.40(2) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.29(2) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.47(2) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.51(2) . ?
C41A C40A 1.39(2) . ?
C40A H40A 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.39(3) . ?
C10A C11A 1.45(2) . ?
C10A C15A 1.40(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.31(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.37(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.27(2) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.45(2) . ?
C15A C16A 1.38(2) . ?
C16A C21A 1.53(3) . ?
C16A C17A 1.35(2) . ?
C21A C20A 1.44(3) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.37(2) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.39(2) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.51(2) . ?
C17A H17A 0.9500 . ?

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
O1 Mn1 O4 86.09(19) . . ?
O1 Mn1 O6 110.38(19) . . ?
O1 Mn1 O2 81.62(18) . 2_746 ?
O1 Mn1 O3 163.56(19) . . ?
O1 Mn1 O5 91.66(19) . . ?
O4 Mn1 O3 81.45(18) . . ?
O4 Mn1 O5 85.05(18) . . ?
O6 Mn1 O4 158.53(18) . . ?
O6 Mn1 O3 84.45(19) . . ?
O6 Mn1 O5 80.93(18) . . ?
O2 Mn1 O4 108.90(18) 2_746 . ?
O2 Mn1 O6 87.69(19) 2_746 . ?
O2 Mn1 O3 92.27(18) 2_746 . ?
O2 Mn1 O5 163.90(18) 2_746 . ?
O3 Mn1 O5 97.89(19) . . ?
O7 Mn2 O10 86.0(2) . . ?
O7 Mn2 O12 112.6(2) . . ?
O7 Mn2 O8 81.63(19) . 2_645 ?
O7 Mn2 O11 89.9(2) . . ?
O7 Mn2 O9 161.6(2) . . ?
O10 Mn2 O12 155.6(2) . . ?
O10 Mn2 O11 83.9(2) . . ?
O10 Mn2 O9 81.1(2) . . ?
O12 Mn2 O11 80.7(2) . . ?
O12 Mn2 O9 83.6(2) . . ?
O8 Mn2 O10 110.1(2) 2_645 . ?
O8 Mn2 O12 88.8(2) 2_645 . ?
O8 Mn2 O11 162.9(2) 2_645 . ?
O8 Mn2 O9 90.4(2) 2_645 . ?
O11 Mn2 O9 101.7(2) . . ?
N1 O1 Mn1 125.1(4) . . ?
N3 O7 Mn2 125.9(4) . . ?
C25 O4 Mn1 124.3(5) . . ?
C30 O6 Mn1 125.1(4) . . ?
N2 O2 Mn1 123.4(4) . 2_756 ?
C23 O3 Mn1 125.0(4) . . ?
C28 O5 Mn1 124.6(4) . . ?
C54 O10 Mn2 124.7(5) . . ?
C61 O12 Mn2 126.0(5) . . ?
N4 O8 Mn2 124.0(4) . 2_655 ?
C59 O11 Mn2 123.8(6) . . ?
O1 N1 C1 126.5(6) . . ?
O1 N1 C2 120.7(5) . . ?
C1 N1 C2 112.4(5) . . ?
C56 O9 Mn2 124.8(5) . . ?
O7 N3 C32 125.0(6) . . ?
O7 N3 C33 121.5(6) . . ?
C32 N3 C33 112.8(6) . . ?
O2 N2 C1 124.9(6) . . ?
O2 N2 C3 121.6(5) . . ?
C1 N2 C3 112.9(5) . . ?
O8 N4 C32 124.7(6) . . ?
O8 N4 C35 121.4(5) . . ?
C32 N4 C35 113.7(6) . . ?
N1 C1 C8 124.9(6) . . ?
N2 C1 N1 108.3(6) . . ?
N2 C1 C8 126.8(6) . . ?
O4 C25 C26 114.7(7) . . ?
O4 C25 C24 127.1(7) . . ?
C24 C25 C26 118.2(6) . . ?
N3 C32 C39 125.6(7) . . ?
N4 C32 N3 107.2(6) . . ?
N4 C32 C39 127.1(7) . . ?
O6 C30 C29 128.4(7) . . ?
O6 C30 C31 114.7(6) . . ?
C29 C30 C31 116.8(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(7) . . ?
C28 C29 H29 119.9 . . ?
O10 C54 C55 128.3(7) . . ?
O10 C54 C53 113.9(7) . . ?
C55 C54 C53 117.9(7) . . ?
O5 C28 C29 128.5(6) . . ?
O5 C28 C27 113.7(6) . . ?
C29 C28 C27 117.8(7) . . ?
F4 C26 C25 108.7(7) . . ?
F5 C26 F4 107.4(6) . . ?
F5 C26 F6 107.7(7) . . ?
F5 C26 C25 113.5(6) . . ?
F6 C26 F4 106.5(6) . . ?
F6 C26 C25 112.6(6) . . ?
F10 C31 F12 106.7(7) . . ?
F10 C31 F11 106.4(6) . . ?
F10 C31 C30 112.7(6) . . ?
F12 C31 C30 110.7(6) . . ?
F11 C31 F12 106.3(7) . . ?
F11 C31 C30 113.4(7) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 C25 122.6(6) . . ?
C23 C24 H24 118.7 . . ?
N1 C2 C3 100.6(5) . . ?
N1 C2 C4 104.2(6) . . ?
N1 C2 C5 111.1(6) . . ?
C4 C2 C3 111.5(7) . . ?
C5 C2 C3 117.0(6) . . ?
C5 C2 C4 111.3(7) . . ?
O3 C23 C24 126.6(7) . . ?
O3 C23 C22 114.4(7) . . ?
C24 C23 C22 119.0(7) . . ?
N2 C3 C2 99.9(5) . . ?
N2 C3 C6 111.0(6) . . ?
N2 C3 C7 105.9(6) . . ?
C6 C3 C2 116.1(7) . . ?
C6 C3 C7 110.7(6) . . ?
C7 C3 C2 112.2(6) . . ?
O12 C61 C60 127.6(8) . . ?
O12 C61 C62 115.4(8) . . ?
C60 C61 C62 116.9(8) . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(7) . . ?
C56 C55 H55 119.5 . . ?
N4 C35 C33 98.9(6) . . ?
N4 C35 C38 105.4(8) . . ?
C37 C35 N4 110.0(6) . . ?
C37 C35 C33 114.5(9) . . ?
C37 C35 C38 112.6(8) . . ?
C38 C35 C33 114.0(7) . . ?
N3 C33 C35 100.1(6) . . ?
N3 C33 C36 108.6(7) . . ?
C34 C33 N3 107.6(7) . . ?
C34 C33 C35 113.7(8) . . ?
C34 C33 C36 111.9(9) . . ?
C36 C33 C35 114.0(8) . . ?
O9 C56 C55 128.4(8) . . ?
O9 C56 C57 113.2(8) . . ?
C55 C56 C57 118.2(8) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O11 C59 C60 128.9(8) . . ?
O11 C59 C58 113.8(8) . . ?
C60 C59 C58 117.1(8) . . ?
F17 C57 F16 109.2(9) . . ?
F17 C57 F18 105.3(10) . . ?
F17 C57 C56 114.2(9) . . ?
F16 C57 F18 102.7(9) . . ?
F16 C57 C56 114.3(9) . . ?
F18 C57 C56 110.1(8) . . ?
F14 C53 F15 105.4(7) . . ?
F14 C53 C54 113.0(7) . . ?
F13 C53 F14 107.5(8) . . ?
F13 C53 F15 107.3(7) . . ?
F13 C53 C54 111.3(7) . . ?
F15 C53 C54 111.9(7) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F7 C27 F9 106.8(7) . . ?
F7 C27 C28 110.7(7) . . ?
F8 C27 F7 106.2(7) . . ?
F8 C27 F9 107.3(7) . . ?
F8 C27 C28 112.7(7) . . ?
F9 C27 C28 112.8(7) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 C61 121.5(8) . . ?
C59 C60 H60 119.3 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F19 C58 C59 119.7(10) . . ?
F19 C58 F20 93.1(15) . . ?
F19 C58 F21 115.0(15) . . ?
F20 C58 C59 106.0(11) . . ?
F21 C58 C59 118.0(11) . . ?
F21 C58 F20 97.7(11) . . ?
F19A C58 C59 115.6(12) . . ?
F19A C58 F20A 116.9(15) . . ?
F19A C58 F21A 103.2(14) . . ?
F20A C58 C59 109.4(10) . . ?
F21A C58 C59 105.5(12) . . ?
F21A C58 F20A 104.8(15) . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.6(12) . . ?
C46 C45 H45 121.2 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.8(12) . . ?
C47 C48 H48 120.1 . . ?
C45 C44 H44 117.0 . . ?
C43 C44 C45 125.9(12) . . ?
C43 C44 H44 117.0 . . ?
C44 C43 H43 118.8 . . ?
C44 C43 C42 122.4(13) . . ?
C42 C43 H43 118.8 . . ?
C43 C42 H42 123.7 . . ?
C43 C42 C41 112.6(12) . . ?
C41 C42 H42 123.7 . . ?
C40 C41 C42 115.6(12) . . ?
C40 C41 C46 119.8(13) . . ?
C46 C41 C42 124.6(11) . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.1(12) . . ?
C39 C40 H40 119.5 . . ?
C32 C39 C40 114.0(8) . . ?
C32 C39 C40A 106.0(11) . . ?
C52 C39 C32 129.1(8) . . ?
C52 C39 C40 116.9(10) . . ?
C52A C39 C32 137.4(11) . . ?
C52A C39 C40A 116.6(16) . . ?
C51 C52 C39 116.6(10) . . ?
C51 C52 C47 121.4(13) . . ?
C47 C52 C39 122.0(12) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.6(11) . . ?
C50 C51 H51 120.2 . . ?
C51 C50 H50 121.1 . . ?
C51 C50 C49 117.8(13) . . ?
C49 C50 H50 121.1 . . ?
C48 C49 C50 124.1(13) . . ?
C48 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
C48 C47 C46 122.1(11) . . ?
C52 C47 C48 117.3(13) . . ?
C52 C47 C46 120.5(12) . . ?
C45 C46 C41 116.9(12) . . ?
C47 C46 C45 123.5(12) . . ?
C47 C46 C41 119.6(11) . . ?
F24 C62 C61 110.0(8) . . ?
F22 C62 F24 105.1(8) . . ?
F22 C62 C61 109.7(8) . . ?
F23 C62 F24 108.8(9) . . ?
F23 C62 F22 107.3(9) . . ?
F23 C62 C61 115.4(9) . . ?
F2 C22 C23 114.9(8) . . ?
F1 C22 F2 105.2(8) . . ?
F1 C22 C23 113.3(8) . . ?
F1 C22 F3 106.1(10) . . ?
F3 C22 F2 105.1(9) . . ?
F3 C22 C23 111.5(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(12) . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(13) . . ?
C15 C14 H14 120.9 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.7(13) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 122.4 . . ?
C20 C19 C18 115.1(13) . . ?
C20 C19 H19 122.4 . . ?
C19 C20 H20 117.4 . . ?
C19 C20 C21 125.2(13) . . ?
C21 C20 H20 117.4 . . ?
C20 C21 C16 119.7(15) . . ?
C8 C21 C20 123.6(13) . . ?
C8 C21 C16 116.5(14) . . ?
C21 C8 C1 123.6(10) . . ?
C9 C8 C1 116.8(10) . . ?
C9 C8 C21 119.6(10) . . ?
C9A C8 C1 114.5(13) . . ?
C21A C8 C1 121.3(13) . . ?
C21A C8 C9A 124.1(15) . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124.3(16) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 122.5(14) . . ?
C15 C10 C9 118.6(13) . . ?
C15 C10 C11 118.9(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(14) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(13) . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 126.1(13) . . ?
C14 C13 H13 116.9 . . ?
C12 C13 H13 116.9 . . ?
C10 C15 C14 118.2(12) . . ?
C10 C15 C16 120.2(11) . . ?
C16 C15 C14 121.7(12) . . ?
C17 C16 C21 115.3(13) . . ?
C17 C16 C15 123.9(12) . . ?
C15 C16 C21 120.7(14) . . ?
C39 C52A C51A 113.8(18) . . ?
C39 C52A C47A 118.2(18) . . ?
C51A C52A C47A 128(2) . . ?
C52A C51A H51A 122.5 . . ?
C52A C51A C50A 115(2) . . ?
C50A C51A H51A 122.5 . . ?
C51A C50A H50A 122.5 . . ?
C51A C50A C49A 115(2) . . ?
C49A C50A H50A 122.5 . . ?
C50A C49A H49A 114.5 . . ?
C48A C49A C50A 131(3) . . ?
C48A C49A H49A 114.5 . . ?
C49A C48A H48A 121.5 . . ?
C49A C48A C47A 117(2) . . ?
C47A C48A H48A 121.5 . . ?
C48A C47A C52A 113.8(19) . . ?
C48A C47A C46A 122.7(19) . . ?
C46A C47A C52A 123.5(19) . . ?
C47A C46A C45A 124.1(19) . . ?
C47A C46A C41A 121.3(18) . . ?
C41A C46A C45A 114.6(18) . . ?
C46A C45A H45A 120.9 . . ?
C44A C45A C46A 118(2) . . ?
C44A C45A H45A 120.9 . . ?
C45A C44A H44A 117.2 . . ?
C43A C44A C45A 126(2) . . ?
C43A C44A H44A 117.2 . . ?
C44A C43A H43A 117.0 . . ?
C44A C43A C42A 126(2) . . ?
C42A C43A H43A 117.0 . . ?
C43A C42A H42A 126.7 . . ?
C43A C42A C41A 106.6(19) . . ?
C41A C42A H42A 126.7 . . ?
C46A C41A C42A 129.0(18) . . ?
C40A C41A C46A 113(2) . . ?
C40A C41A C42A 117.8(19) . . ?
C39 C40A H40A 116.4 . . ?
C41A C40A C39 127(2) . . ?
C41A C40A H40A 116.4 . . ?
C8 C9A H9A 118.7 . . ?
C8 C9A C10A 123(2) . . ?
C10A C9A H9A 118.7 . . ?
C9A C10A C11A 122(2) . . ?
C9A C10A C15A 117(2) . . ?
C15A C10A C11A 120.4(18) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 121(2) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 122.9 . . ?
C11A C12A C13A 114(2) . . ?
C13A C12A H12A 122.9 . . ?
C12A C13A H13A 113.4 . . ?
C14A C13A C12A 133(2) . . ?
C14A C13A H13A 113.4 . . ?
C13A C14A H14A 122.7 . . ?
C13A C14A C15A 115(2) . . ?
C15A C14A H14A 122.7 . . ?
C10A C15A C14A 116.7(17) . . ?
C16A C15A C10A 121.7(16) . . ?
C16A C15A C14A 121.6(18) . . ?
C15A C16A C21A 121(2) . . ?
C17A C16A C15A 125.4(19) . . ?
C17A C16A C21A 113.5(19) . . ?
C8 C21A C16A 113(2) . . ?
C8 C21A C20A 125(2) . . ?
C20A C21A C16A 121(2) . . ?
C21A C20A H20A 116.7 . . ?
C19A C20A C21A 127(2) . . ?
C19A C20A H20A 116.7 . . ?
C20A C19A H19A 125.1 . . ?
C20A C19A C18A 110(2) . . ?
C18A C19A H19A 125.1 . . ?
C19A C18A H18A 115.4 . . ?
C19A C18A C17A 129(2) . . ?
C17A C18A H18A 115.4 . . ?
C16A C17A C18A 119(2) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?

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
Mn1 O1 N1 C1 72.0(7) . . . . ?
Mn1 O1 N1 C2 -116.2(6) . . . . ?
Mn1 O4 C25 C26 150.4(5) . . . . ?
Mn1 O4 C25 C24 -27.4(10) . . . . ?
Mn1 O6 C30 C29 -26.3(10) . . . . ?
Mn1 O6 C30 C31 150.7(5) . . . . ?
Mn1 O2 N2 C1 72.0(8) 2_756 . . . ?
Mn1 O2 N2 C3 -117.4(5) 2_756 . . . ?
Mn1 O3 C23 C24 22.8(11) . . . . ?
Mn1 O3 C23 C22 -157.7(6) . . . . ?
Mn1 O5 C28 C29 22.8(11) . . . . ?
Mn1 O5 C28 C27 -156.2(6) . . . . ?
Mn2 O7 N3 C32 71.7(8) . . . . ?
Mn2 O7 N3 C33 -118.7(7) . . . . ?
Mn2 O10 C54 C55 -27.6(11) . . . . ?
Mn2 O10 C54 C53 151.4(5) . . . . ?
Mn2 O12 C61 C60 -22.4(13) . . . . ?
Mn2 O12 C61 C62 152.5(6) . . . . ?
Mn2 O8 N4 C32 71.3(9) 2_655 . . . ?
Mn2 O8 N4 C35 -114.9(7) 2_655 . . . ?
Mn2 O11 C59 C60 24.9(14) . . . . ?
Mn2 O11 C59 C58 -159.9(8) . . . . ?
Mn2 O9 C56 C55 22.7(12) . . . . ?
Mn2 O9 C56 C57 -163.4(6) . . . . ?
O1 N1 C1 N2 179.5(6) . . . . ?
O1 N1 C1 C8 -0.8(10) . . . . ?
O1 N1 C2 C3 167.4(5) . . . . ?
O1 N1 C2 C4 -77.1(7) . . . . ?
O1 N1 C2 C5 42.8(9) . . . . ?
O7 N3 C32 N4 178.9(6) . . . . ?
O7 N3 C32 C39 -0.3(11) . . . . ?
O7 N3 C33 C35 166.8(6) . . . . ?
O7 N3 C33 C34 -74.2(9) . . . . ?
O7 N3 C33 C36 47.1(11) . . . . ?
O4 C25 C26 F4 -94.6(8) . . . . ?
O4 C25 C26 F5 24.9(9) . . . . ?
O4 C25 C26 F6 147.6(7) . . . . ?
O4 C25 C24 C23 -0.1(12) . . . . ?
O6 C30 C29 C28 -0.7(12) . . . . ?
O6 C30 C31 F10 34.2(10) . . . . ?
O6 C30 C31 F12 -85.3(8) . . . . ?
O6 C30 C31 F11 155.2(6) . . . . ?
O2 N2 C1 N1 -178.8(5) . . . . ?
O2 N2 C1 C8 1.5(11) . . . . ?
O2 N2 C3 C2 167.0(6) . . . . ?
O2 N2 C3 C6 43.9(9) . . . . ?
O2 N2 C3 C7 -76.3(7) . . . . ?
O3 C23 C22 F2 -177.3(7) . . . . ?
O3 C23 C22 F1 -56.3(11) . . . . ?
O3 C23 C22 F3 63.3(11) . . . . ?
O5 C28 C27 F7 -70.3(9) . . . . ?
O5 C28 C27 F8 48.5(10) . . . . ?
O5 C28 C27 F9 170.1(8) . . . . ?
O10 C54 C55 C56 2.4(13) . . . . ?
O10 C54 C53 F14 32.4(10) . . . . ?
O10 C54 C53 F13 -88.7(9) . . . . ?
O10 C54 C53 F15 151.2(7) . . . . ?
O12 C61 C60 C59 -2.4(16) . . . . ?
O12 C61 C62 F24 41.0(11) . . . . ?
O12 C61 C62 F22 -74.2(10) . . . . ?
O12 C61 C62 F23 164.5(9) . . . . ?
O8 N4 C32 N3 -175.4(6) . . . . ?
O8 N4 C32 C39 3.9(12) . . . . ?
O8 N4 C35 C33 162.2(7) . . . . ?
O8 N4 C35 C37 41.9(11) . . . . ?
O8 N4 C35 C38 -79.7(9) . . . . ?
O11 C59 C60 C61 0.6(17) . . . . ?
O11 C59 C58 F19 12(2) . . . . ?
O11 C59 C58 F20 115.4(12) . . . . ?
O11 C59 C58 F21 -136.5(14) . . . . ?
O11 C59 C58 F19A 166.2(15) . . . . ?
O11 C59 C58 F20A -59.4(14) . . . . ?
O11 C59 C58 F21A 52.8(17) . . . . ?
N1 C1 C8 C21 -128.5(11) . . . . ?
N1 C1 C8 C9 51.6(9) . . . . ?
N1 C1 C8 C9A -131.5(16) . . . . ?
N1 C1 C8 C21A 50(2) . . . . ?
N1 C2 C3 N2 22.4(6) . . . . ?
N1 C2 C3 C6 141.8(6) . . . . ?
N1 C2 C3 C7 -89.5(7) . . . . ?
O9 C56 C57 F17 35.2(13) . . . . ?
O9 C56 C57 F16 162.0(9) . . . . ?
O9 C56 C57 F18 -83.0(10) . . . . ?
N3 C32 C39 C40 48.8(9) . . . . ?
N3 C32 C39 C52 -129.8(10) . . . . ?
N3 C32 C39 C52A 48(2) . . . . ?
N3 C32 C39 C40A -134.3(12) . . . . ?
N2 C1 C8 C21 51.2(13) . . . . ?
N2 C1 C8 C9 -128.7(7) . . . . ?
N2 C1 C8 C9A 48.2(18) . . . . ?
N2 C1 C8 C21A -129.9(19) . . . . ?
N4 C32 C39 C40 -130.3(7) . . . . ?
N4 C32 C39 C52 51.1(13) . . . . ?
N4 C32 C39 C52A -131(2) . . . . ?
N4 C32 C39 C40A 46.6(14) . . . . ?
N4 C35 C33 N3 24.5(8) . . . . ?
N4 C35 C33 C34 -89.9(9) . . . . ?
N4 C35 C33 C36 140.2(8) . . . . ?
C1 N1 C2 C3 -19.8(7) . . . . ?
C1 N1 C2 C4 95.8(7) . . . . ?
C1 N1 C2 C5 -144.3(7) . . . . ?
C1 N2 C3 C2 -21.5(7) . . . . ?
C1 N2 C3 C6 -144.5(7) . . . . ?
C1 N2 C3 C7 95.2(7) . . . . ?
C1 C8 C9 C10 -179.3(7) . . . . ?
C1 C8 C9A C10A -177.5(12) . . . . ?
C1 C8 C21A C16A 176.8(15) . . . . ?
C1 C8 C21A C20A 5(4) . . . . ?
C25 C24 C23 O3 2.7(12) . . . . ?
C25 C24 C23 C22 -176.8(8) . . . . ?
C32 N3 C33 C35 -22.4(9) . . . . ?
C32 N3 C33 C34 96.6(8) . . . . ?
C32 N3 C33 C36 -142.1(8) . . . . ?
C32 N4 C35 C33 -23.4(9) . . . . ?
C32 N4 C35 C37 -143.6(8) . . . . ?
C32 N4 C35 C38 94.7(8) . . . . ?
C32 C39 C52 C51 2.5(16) . . . . ?
C32 C39 C52 C47 -178.7(10) . . . . ?
C32 C39 C52A C51A 2(4) . . . . ?
C32 C39 C52A C47A 178.0(18) . . . . ?
C32 C39 C40A C41A 179.5(13) . . . . ?
C30 C29 C28 O5 2.3(12) . . . . ?
C30 C29 C28 C27 -178.8(7) . . . . ?
C29 C30 C31 F10 -148.5(7) . . . . ?
C29 C30 C31 F12 92.0(8) . . . . ?
C29 C30 C31 F11 -27.5(10) . . . . ?
C29 C28 C27 F7 110.6(8) . . . . ?
C29 C28 C27 F8 -130.6(8) . . . . ?
C29 C28 C27 F9 -8.9(12) . . . . ?
C54 C55 C56 O9 0.3(14) . . . . ?
C54 C55 C56 C57 -173.4(9) . . . . ?
C26 C25 C24 C23 -177.8(7) . . . . ?
C31 C30 C29 C28 -177.6(7) . . . . ?
C24 C25 C26 F4 83.4(8) . . . . ?
C24 C25 C26 F5 -157.1(7) . . . . ?
C24 C25 C26 F6 -34.4(10) . . . . ?
C24 C23 C22 F2 2.3(13) . . . . ?
C24 C23 C22 F1 123.3(9) . . . . ?
C24 C23 C22 F3 -117.2(10) . . . . ?
C2 N1 C1 N2 7.1(7) . . . . ?
C2 N1 C1 C8 -173.2(7) . . . . ?
C3 N2 C1 N1 10.0(8) . . . . ?
C3 N2 C1 C8 -169.7(7) . . . . ?
C55 C54 C53 F14 -148.5(7) . . . . ?
C55 C54 C53 F13 90.4(9) . . . . ?
C55 C54 C53 F15 -29.7(11) . . . . ?
C55 C56 C57 F17 -150.1(9) . . . . ?
C55 C56 C57 F16 -23.4(14) . . . . ?
C55 C56 C57 F18 91.6(10) . . . . ?
C35 N4 C32 N3 10.4(9) . . . . ?
C35 N4 C32 C39 -170.4(7) . . . . ?
C33 N3 C32 N4 8.5(8) . . . . ?
C33 N3 C32 C39 -170.7(7) . . . . ?
C4 C2 C3 N2 -87.6(7) . . . . ?
C4 C2 C3 C6 31.9(8) . . . . ?
C4 C2 C3 C7 160.6(7) . . . . ?
C53 C54 C55 C56 -176.6(8) . . . . ?
C5 C2 C3 N2 142.8(7) . . . . ?
C5 C2 C3 C6 -97.8(8) . . . . ?
C5 C2 C3 C7 30.9(9) . . . . ?
C60 C61 C62 F24 -143.5(9) . . . . ?
C60 C61 C62 F22 101.3(10) . . . . ?
C60 C61 C62 F23 -20.0(13) . . . . ?
C60 C59 C58 F19 -172.0(17) . . . . ?
C60 C59 C58 F20 -68.8(14) . . . . ?
C60 C59 C58 F21 39.2(18) . . . . ?
C60 C59 C58 F19A -18.1(19) . . . . ?
C60 C59 C58 F20A 116.3(12) . . . . ?
C60 C59 C58 F21A -131.4(15) . . . . ?
C37 C35 C33 N3 141.4(7) . . . . ?
C37 C35 C33 C34 27.0(10) . . . . ?
C37 C35 C33 C36 -102.9(9) . . . . ?
C38 C35 C33 N3 -86.9(8) . . . . ?
C38 C35 C33 C34 158.7(8) . . . . ?
C38 C35 C33 C36 28.8(11) . . . . ?
C58 C59 C60 C61 -174.3(10) . . . . ?
C45 C44 C43 C42 2.8(19) . . . . ?
C48 C47 C46 C45 -1(2) . . . . ?
C48 C47 C46 C41 175.6(11) . . . . ?
C44 C45 C46 C41 -0.6(16) . . . . ?
C44 C45 C46 C47 176.5(12) . . . . ?
C44 C43 C42 C41 -4.1(17) . . . . ?
C43 C42 C41 C40 -179.0(8) . . . . ?
C43 C42 C41 C46 3.4(16) . . . . ?
C42 C41 C40 C39 178.8(8) . . . . ?
C42 C41 C46 C45 -1.2(17) . . . . ?
C42 C41 C46 C47 -178.4(12) . . . . ?
C41 C40 C39 C32 -178.7(7) . . . . ?
C41 C40 C39 C52 0.0(8) . . . . ?
C40 C41 C46 C45 -178.7(8) . . . . ?
C40 C41 C46 C47 4.0(15) . . . . ?
C40 C39 C52 C51 -176.1(8) . . . . ?
C40 C39 C52 C47 2.8(15) . . . . ?
C39 C52 C51 C50 178.2(10) . . . . ?
C39 C52 C47 C48 -179.2(11) . . . . ?
C39 C52 C47 C46 -2(2) . . . . ?
C39 C52A C51A C50A 179(2) . . . . ?
C39 C52A C47A C48A 178(2) . . . . ?
C39 C52A C47A C46A 0(5) . . . . ?
C52 C51 C50 C49 1.0(17) . . . . ?
C52 C47 C46 C45 -178.3(12) . . . . ?
C52 C47 C46 C41 -1(2) . . . . ?
C51 C52 C47 C48 -0.4(19) . . . . ?
C51 C52 C47 C46 176.6(12) . . . . ?
C51 C50 C49 C48 -0.1(19) . . . . ?
C49 C48 C47 C52 1.3(19) . . . . ?
C49 C48 C47 C46 -175.7(12) . . . . ?
C47 C48 C49 C50 -1.1(19) . . . . ?
C47 C52 C51 C50 -0.7(19) . . . . ?
C46 C45 C44 C43 -0.2(18) . . . . ?
C46 C41 C40 C39 -3.4(9) . . . . ?
C62 C61 C60 C59 -177.2(9) . . . . ?
C17 C18 C19 C20 -2.2(18) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C21 -179.5(12) . . . . ?
C18 C17 C16 C21 0.6(18) . . . . ?
C18 C17 C16 C15 -178.1(12) . . . . ?
C18 C19 C20 C21 0.1(19) . . . . ?
C19 C20 C21 C8 178.5(13) . . . . ?
C19 C20 C21 C16 2(2) . . . . ?
C20 C21 C8 C1 4(2) . . . . ?
C20 C21 C8 C9 -176.4(11) . . . . ?
C20 C21 C16 C17 -2.6(19) . . . . ?
C20 C21 C16 C15 176.3(13) . . . . ?
C21 C8 C9 C10 0.8(10) . . . . ?
C8 C21 C16 C17 -179.0(12) . . . . ?
C8 C21 C16 C15 -0.2(19) . . . . ?
C8 C9 C10 C11 178.7(11) . . . . ?
C8 C9 C10 C15 -1.1(9) . . . . ?
C8 C9A C10A C11A -179.1(18) . . . . ?
C8 C9A C10A C15A 0(2) . . . . ?
C8 C21A C20A C19A 178(3) . . . . ?
C9 C10 C11 C12 -177.3(10) . . . . ?
C9 C10 C15 C14 -179.9(9) . . . . ?
C9 C10 C15 C16 0.7(16) . . . . ?
C10 C11 C12 C13 -2.0(19) . . . . ?
C10 C15 C16 C17 178.6(12) . . . . ?
C10 C15 C16 C21 -0.1(19) . . . . ?
C11 C10 C15 C14 0.3(17) . . . . ?
C11 C10 C15 C16 -179.1(12) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C13 C14 C15 C10 -3.6(19) . . . . ?
C13 C14 C15 C16 175.7(12) . . . . ?
C15 C14 C13 C12 4(2) . . . . ?
C15 C10 C11 C12 2.5(18) . . . . ?
C16 C17 C18 C19 1.9(19) . . . . ?
C16 C21 C8 C1 180.0(9) . . . . ?
C16 C21 C8 C9 -0.2(16) . . . . ?
C52A C39 C40A C41A -3(3) . . . . ?
C52A C51A C50A C49A 0(4) . . . . ?
C52A C47A C46A C45A 179(3) . . . . ?
C52A C47A C46A C41A 1(5) . . . . ?
C51A C52A C47A C48A -6(5) . . . . ?
C51A C52A C47A C46A 175(3) . . . . ?
C51A C50A C49A C48A -1(5) . . . . ?
C50A C49A C48A C47A -2(5) . . . . ?
C49A C48A C47A C52A 5(4) . . . . ?
C49A C48A C47A C46A -176(3) . . . . ?
C48A C47A C46A C45A 0(5) . . . . ?
C48A C47A C46A C41A -178(3) . . . . ?
C47A C52A C51A C50A 3(5) . . . . ?
C47A C46A C45A C44A -179(3) . . . . ?
C47A C46A C41A C42A 179(2) . . . . ?
C47A C46A C41A C40A -2(3) . . . . ?
C46A C45A C44A C43A 1(4) . . . . ?
C46A C41A C40A C39 3(2) . . . . ?
C45A C46A C41A C42A 1(3) . . . . ?
C45A C46A C41A C40A 180(2) . . . . ?
C45A C44A C43A C42A 1(5) . . . . ?
C44A C43A C42A C41A -1(3) . . . . ?
C43A C42A C41A C46A 1(2) . . . . ?
C43A C42A C41A C40A -178.6(14) . . . . ?
C42A C41A C40A C39 -177.6(15) . . . . ?
C41A C46A C45A C44A -1(4) . . . . ?
C40A C39 C52A C51A -175(2) . . . . ?
C40A C39 C52A C47A 1(4) . . . . ?
C9A C8 C21A C16A -1(4) . . . . ?
C9A C8 C21A C20A -173(2) . . . . ?
C9A C10A C11A C12A -177.6(17) . . . . ?
C9A C10A C15A C14A -178.5(19) . . . . ?
C9A C10A C15A C16A 0(3) . . . . ?
C10A C11A C12A C13A -2(3) . . . . ?
C10A C15A C16A C21A 0(4) . . . . ?
C10A C15A C16A C17A -178(3) . . . . ?
C11A C10A C15A C14A 1(3) . . . . ?
C11A C10A C15A C16A 179(2) . . . . ?
C11A C12A C13A C14A -3(5) . . . . ?
C12A C13A C14A C15A 7(5) . . . . ?
C13A C14A C15A C10A -5(4) . . . . ?
C13A C14A C15A C16A 177(3) . . . . ?
C14A C15A C16A C21A 178(3) . . . . ?
C14A C15A C16A C17A 0(5) . . . . ?
C15A C10A C11A C12A 3(2) . . . . ?
C15A C16A C21A C8 1(4) . . . . ?
C15A C16A C21A C20A 173(3) . . . . ?
C15A C16A C17A C18A -175(3) . . . . ?
C16A C21A C20A C19A 7(4) . . . . ?
C21A C8 C9A C10A 0(4) . . . . ?
C21A C16A C17A C18A 7(4) . . . . ?
C21A C20A C19A C18A -3(4) . . . . ?
C20A C19A C18A C17A 2(4) . . . . ?
C19A C18A C17A C16A -4(4) . . . . ?
C17A C16A C21A C8 179(3) . . . . ?
C17A C16A C21A C20A -9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane, chloroform'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cophentnn_c_90_0001_run0_hkl4_sg14
_database_code_depnum_ccdc_archive 'CCDC 2373482'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H23 Co F12 N2 O6)'
_chemical_formula_sum            'C62 H46 Co2 F24 N4 O12'
_chemical_formula_weight         1612.89
_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 0.0016 0.0014 '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 0.2945 0.8774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0115 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0032 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0064 0.0053 '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                   23.179(10)
_cell_length_b                   13.712(8)
_cell_length_c                   23.894(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.409(10)
_cell_angle_gamma                90
_cell_volume                     6969(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29211
_cell_measurement_temperature    110(5)
_cell_measurement_theta_max      24.119
_cell_measurement_theta_min      1.621
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84611
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.710
_diffrn_reflns_theta_max         24.119
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      110(5)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67019
_diffrn_source                   Sirius-MANACA
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9063
_reflns_number_total             13150
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13150
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1403P)²+12.4223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2552
_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
 F1-F2
 1.942 with sigma of 0.04
 F2-F3
 1.942 with sigma of 0.04
 F3-F1
 1.942 with sigma of 0.04
 F1A-F2A
 1.942 with sigma of 0.04
 F2A-F3A
 1.942 with sigma of 0.04
 F3A-F1A
 1.942 with sigma of 0.04
 F1-F2A
 0.971 with sigma of 0.04
 F2A-F3
 0.971 with sigma of 0.04
 F3-F1A
 0.971 with sigma of 0.04
 F1A-F2
 0.971 with sigma of 0.04
 F2-F3A
 0.971 with sigma of 0.04
 F3A-F1
 0.971 with sigma of 0.04
 F13-F14A
 0.971 with sigma of 0.04
 F14A-F15
 0.971 with sigma of 0.04
 F15-F13A
 0.971 with sigma of 0.04
 F13A-F14
 0.971 with sigma of 0.04
 F14-F15A
 0.971 with sigma of 0.04
 F15A-F13
 0.971 with sigma of 0.04
 C57-F13 \\sim C57-F13A
 with sigma of 0.02
 C57-F15 \\sim C57-F15A
 with sigma of 0.02
 F14-C57 \\sim F14A-C57
 with sigma of 0.02
 F3-C22 \\sim F3A-C22
 with sigma of 0.02
 F1-C22 \\sim F1A-C22
 with sigma of 0.02
 F2-C22 \\sim F2A-C22
 with sigma of 0.02
 F7-C27 \\sim F7A-C27
 with sigma of 0.02
 F8-C27 \\sim F8A-C27
 with sigma of 0.02
 F9-C27 \\sim F9A-C27
 with sigma of 0.02
 F1-F2A \\sim F1A-F2
 with sigma of 0.02
 F1-F3A \\sim F1A-F3
 with sigma of 0.02
 F2-F3A \\sim F2A-F3
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.02
 F1-F3 \\sim F1A-F3A
 with sigma of 0.02
 F3-F2 \\sim F3A-F2A
 with sigma of 0.02
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C46-C52 \\sim C46A-C52A
 with sigma of 0.04
 C39-C52 \\sim C39-C52A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C41-C46 \\sim C41A-C46A
 with sigma of 0.02
 C50-C48 \\sim C50A-C48A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-C45 \\sim C41A-C45A
 with sigma of 0.04
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 C47-C51 \\sim C47A-C51A
 with sigma of 0.04
 C52-C47 \\sim C52A-C47A
 with sigma of 0.02
 C51-C49 \\sim C51A-C49A
 with sigma of 0.04
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C40-C46 \\sim C40A-C46A
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C41-C47 \\sim C41A-C47A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C46-C42 \\sim C46A-C42A
 with sigma of 0.04
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C46-C44 \\sim C46A-C44A
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C52-C48 \\sim C52A-C48A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C47-C45 \\sim C47A-C45A
 with sigma of 0.04
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C39-C41 \\sim C39-C41A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 C39-C47 \\sim C39-C47A
 with sigma of 0.04
 C39-C51 \\sim C39-C51A
 with sigma of 0.04
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C21-C17 \\sim C21A-C17A
 with sigma of 0.04
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C15-C10 \\sim C15A-C10A
 with sigma of 0.02
 C21-C15 \\sim C21A-C15A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C15-C11 \\sim C15A-C11A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C8-C16 \\sim C8-C16A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
 C20-C18 \\sim C20A-C18A
 with sigma of 0.04
 C8-C20 \\sim C8-C20A
 with sigma of 0.04
 C19-C17 \\sim C19A-C17A
 with sigma of 0.04
 C9-C15 \\sim C9A-C15A
 with sigma of 0.04
 C8-C21 \\sim C8-C21A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C16-C10 \\sim C16A-C10A
 with sigma of 0.04
3. Restrained planarity
 C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.1
 C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52
 with sigma of 0.1
 C40A, C41A, C42A, C43A, C44A, C45A, C48A, C49A, C50A, C51A, C52A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(F13) = Uanis(F13A)
Uanis(F14) = Uanis(F14A)
Uanis(F15) = Uanis(F15A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F8) = Uanis(F8A)
Uanis(F9) = Uanis(F9A)
Uanis(C15) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C13) = Uanis(C14) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) =
Uanis(C20) = Uanis(C21) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
= Uanis(C13A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) =
Uanis(C18A) = Uanis(C19A) = Uanis(C20A) = Uanis(C21A)
Uanis(C52) = Uanis(C40) = Uanis(C41A) = Uanis(C40A) = Uanis(C42A) = Uanis(C43A)
= Uanis(C44A) = Uanis(C45A) = Uanis(C48A) = Uanis(C49A) = Uanis(C50A) =
Uanis(C51A) = Uanis(C52A) = Uanis(C39) = Uanis(C41) = Uanis(C42) = Uanis(C43) =
Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C49) =
Uanis(C50) = Uanis(C51) = Uanis(C52) = Uanis(C46A) = Uanis(C47A)
5. Others
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C46)=Sof(C52)=Sof(C47)=Sof(C42)=Sof(H42)=
 Sof(C51)=Sof(H51)=Sof(C45)=Sof(H45)=Sof(C50)=Sof(H50)=Sof(C48)=Sof(H48)=
 Sof(C49)=Sof(H49)=Sof(C44)=Sof(H44)=Sof(C43)=Sof(H43)=FVAR(1)
 Sof(C21A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=
 Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C15A)=Sof(C14A)=Sof(H14A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(C9A)=Sof(H9A)=
 1-FVAR(2)
 Sof(C9)=Sof(H9)=Sof(C16)=Sof(C21)=Sof(C15)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(C20)=Sof(H20)=Sof(C12)=Sof(H12)=Sof(C18)=Sof(H18)=Sof(C13)=Sof(H13)=
 Sof(C19)=Sof(H19)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(H14)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(3)
 Sof(F14)=Sof(F13)=Sof(F15)=FVAR(3)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(4)
 Sof(F3)=Sof(F1)=Sof(F2)=FVAR(4)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(5)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(5)
6.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C55(H55), C60(H60), C40(H40), C29(H29), C9(H9), C11(H11), C42(H42),
 C20(H20), C12(H12), C18(H18), C51(H51), C45(H45), C13(H13), C19(H19), C17(H17),
  C14(H14), C50(H50), C48(H48), C49(H49), C44(H44), C43(H43), C40A(H40A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C48A(H48A), C49A(H49A),
 C50A(H50A), C51A(H51A), C20A(H20A), C19A(H19A), C18A(H18A), C17A(H17A),
 C14A(H14A), C13A(H13A), C12A(H12A), C11A(H11A), C9A(H9A)
6.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_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
Co1 Co 0.46211(3) 0.23706(4) 0.68749(3) 0.03877(19) Uani 1 1 d . . . . .
Co2 Co 0.04118(3) 0.37985(4) 0.31350(3) 0.03765(19) Uani 1 1 d . . . . .
O4 O 0.52571(16) 0.1832(2) 0.65447(14) 0.0410(7) Uani 1 1 d . . . . .
F16 F -0.02141(18) 0.3794(2) 0.47545(15) 0.0634(9) Uani 1 1 d . . . . .
O1 O 0.53046(17) 0.3300(2) 0.74120(15) 0.0440(8) Uani 1 1 d . . . . .
O2 O 0.51165(18) 0.6642(2) 0.73049(15) 0.0463(8) Uani 1 1 d . . . . .
O10 O -0.01692(16) 0.3268(2) 0.35282(14) 0.0431(8) Uani 1 1 d . . . . .
O6 O 0.38061(17) 0.2857(2) 0.69380(16) 0.0465(8) Uani 1 1 d . . . . .
F6 F 0.61602(17) 0.1595(3) 0.61564(16) 0.0634(9) Uani 1 1 d . . . . .
F18 F -0.09861(16) 0.3122(3) 0.40248(15) 0.0638(9) Uani 1 1 d . . . . .
O12 O 0.11623(17) 0.4308(2) 0.29690(15) 0.0440(8) Uani 1 1 d . . . . .
F24 F 0.21254(17) 0.4535(3) 0.26511(15) 0.0656(9) Uani 1 1 d . . . . .
F12 F 0.27645(17) 0.3099(3) 0.71271(17) 0.0694(10) Uani 1 1 d . . . . .
F17 F -0.03513(18) 0.2240(2) 0.47603(15) 0.0649(9) Uani 1 1 d . . . . .
O7 O -0.02998(17) 0.4721(2) 0.26278(15) 0.0440(8) Uani 1 1 d . . . . .
O9 O 0.10200(17) 0.2673(2) 0.35895(15) 0.0446(8) Uani 1 1 d . . . . .
O5 O 0.43809(17) 0.3327(3) 0.61360(16) 0.0505(9) Uani 1 1 d . . . . .
O8 O -0.00851(17) 0.8062(2) 0.26834(15) 0.0448(8) Uani 1 1 d . . . . .
O11 O 0.07317(17) 0.4744(3) 0.38791(16) 0.0483(8) Uani 1 1 d . . . . .
F4 F 0.54512(19) 0.2340(3) 0.54011(16) 0.0697(10) Uani 1 1 d . . . . .
F22 F 0.24726(17) 0.3485(3) 0.33685(17) 0.0712(10) Uani 1 1 d . . . . .
F5 F 0.5556(2) 0.0783(3) 0.53768(17) 0.0740(11) Uani 1 1 d . . . . .
O3 O 0.40532(17) 0.1214(2) 0.64052(16) 0.0483(8) Uani 1 1 d . . . . .
N3 N -0.03600(19) 0.5627(3) 0.27427(17) 0.0389(9) Uani 1 1 d . . . . .
F19 F 0.1261(2) 0.6239(3) 0.47942(18) 0.0822(12) Uani 1 1 d . . . . .
F23 F 0.27312(18) 0.4979(3) 0.35508(19) 0.0839(12) Uani 1 1 d . . . . .
F14 F 0.1698(15) 0.164(2) 0.5011(10) 0.120(5) Uani 0.334(12) 1 d D . P A 1
N1 N 0.5389(2) 0.4196(3) 0.72981(19) 0.0433(9) Uani 1 1 d . . . . .
F10 F 0.2498(2) 0.2057(3) 0.6405(2) 0.0924(14) Uani 1 1 d . . . . .
N4 N -0.0259(2) 0.7201(3) 0.27612(17) 0.0414(9) Uani 1 1 d . . . . .
F20 F 0.20750(19) 0.5310(4) 0.51643(18) 0.1003(16) Uani 1 1 d . . . . .
F21 F 0.1177(2) 0.4825(3) 0.51052(16) 0.0886(13) Uani 1 1 d . . . . .
N2 N 0.5298(2) 0.5770(3) 0.72496(19) 0.0453(10) Uani 1 1 d . . . . .
F11 F 0.2254(2) 0.3550(4) 0.6209(2) 0.1116(18) Uani 1 1 d . . . . .
F7 F 0.4234(2) 0.4000(6) 0.5075(2) 0.083(2) Uani 0.801(8) 1 d D . P B 1
F3 F 0.3406(6) 0.0059(9) 0.5015(4) 0.126(4) Uani 0.786(8) 1 d D . P C 1
C1 C 0.5063(2) 0.4958(3) 0.7385(2) 0.0384(10) Uani 1 1 d . . . . .
C32 C -0.0066(2) 0.6369(3) 0.2598(2) 0.0420(11) Uani 1 1 d . . . . .
C25 C 0.5097(3) 0.1435(4) 0.6037(2) 0.0444(11) Uani 1 1 d . . . . .
F1 F 0.2969(2) 0.0518(5) 0.5590(3) 0.099(3) Uani 0.786(8) 1 d D . P C 1
C56 C 0.1065(3) 0.2360(4) 0.4101(2) 0.0474(12) Uani 1 1 d . . . . .
C8 C 0.4546(3) 0.4891(4) 0.7584(3) 0.0651(6) Uani 1 1 d D . . . .
C61 C 0.1679(3) 0.4541(4) 0.3388(2) 0.0458(11) Uani 1 1 d . . . . .
C24 C 0.4530(3) 0.0962(4) 0.5701(2) 0.0505(12) Uani 1 1 d . . . . .
H24 H 0.446352 0.069925 0.531204 0.061 Uiso 1 1 calc R U . . .
C54 C 0.0044(3) 0.2894(4) 0.4053(2) 0.0462(12) Uani 1 1 d . . . . .
C30 C 0.3329(3) 0.3119(4) 0.6482(3) 0.0496(12) Uani 1 1 d . . . . .
C55 C 0.0627(3) 0.2451(4) 0.4362(2) 0.0499(12) Uani 1 1 d . . . . .
H55 H 0.072717 0.220438 0.476162 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3828(3) 0.3556(4) 0.5802(3) 0.0521(13) Uani 1 1 d . . . . .
C53 C -0.0382(3) 0.3002(4) 0.4396(2) 0.0524(13) Uani 1 1 d . . . . .
C62 C 0.2254(3) 0.4409(5) 0.3230(3) 0.0578(14) Uani 1 1 d . . . . .
C23 C 0.4065(3) 0.0866(4) 0.5920(3) 0.0528(13) Uani 1 1 d . . . . .
C59 C 0.1305(3) 0.4933(4) 0.4166(2) 0.0496(12) Uani 1 1 d . . . . .
C60 C 0.1793(3) 0.4840(4) 0.3977(2) 0.0514(12) Uani 1 1 d . . . . .
H60 H 0.221100 0.498200 0.425318 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0394(4) 0.6284(5) 0.2323(3) 0.0780(7) Uani 1 1 d D . . . .
C33 C -0.0864(3) 0.5967(4) 0.2936(3) 0.0505(13) Uani 1 1 d . . . . .
C34 C -0.0641(3) 0.7017(4) 0.3140(2) 0.0484(12) Uani 1 1 d . . . . .
C26 C 0.5573(3) 0.1534(4) 0.5745(3) 0.0554(14) Uani 1 1 d . . . . .
F2 F 0.3583(3) -0.0691(4) 0.5820(3) 0.118(2) Uani 0.786(8) 1 d D . P C 1
C40 C 0.0240(7) 0.5759(8) 0.1814(6) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H40 H -0.016931 0.548220 0.165428 0.094 Uiso 0.733(4) 1 calc R U P D 1
C29 C 0.3298(3) 0.3462(5) 0.5930(3) 0.0588(14) Uani 1 1 d . . . . .
H29 H 0.290024 0.363969 0.562733 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5933(3) 0.4512(4) 0.7155(3) 0.0588(15) Uani 1 1 d . . . . .
C35 C -0.1471(3) 0.5931(5) 0.2363(3) 0.0673(16) Uani 1 1 d . . . . .
H35A H -0.182979 0.606130 0.247209 0.101 Uiso 1 1 calc R U . . .
H35B H -0.151826 0.528327 0.217704 0.101 Uiso 1 1 calc R U . . .
H35C H -0.145647 0.642497 0.207322 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4691(4) 0.4306(6) 0.8120(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H9 H 0.510149 0.403825 0.830718 0.078 Uiso 0.720(4) 1 calc R U P E 1
C57 C 0.1671(3) 0.1832(5) 0.4464(3) 0.0689(17) Uani 1 1 d D . . . .
C3 C 0.5719(3) 0.5569(4) 0.6920(3) 0.0621(16) Uani 1 1 d . . . . .
C37 C -0.1155(3) 0.7764(4) 0.3006(3) 0.0646(17) Uani 1 1 d . . . . .
H37A H -0.141449 0.777264 0.256746 0.097 Uiso 1 1 calc R U . . .
H37B H -0.096759 0.840916 0.313577 0.097 Uiso 1 1 calc R U . . .
H37C H -0.141659 0.759537 0.322864 0.097 Uiso 1 1 calc R U . . .
F13 F 0.1541(9) 0.0842(12) 0.4212(10) 0.124(4) Uani 0.334(12) 1 d D . P A 1
C31 C 0.2711(3) 0.2973(5) 0.6561(3) 0.0646(16) Uani 1 1 d . . . . .
F8 F 0.3289(4) 0.3578(9) 0.4731(3) 0.120(3) Uani 0.801(8) 1 d D . P B 1
C16 C 0.3487(5) 0.5152(8) 0.7553(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
C22 C 0.3483(4) 0.0267(5) 0.5551(3) 0.080(2) Uani 1 1 d D . . . .
C4 C 0.6495(3) 0.4477(5) 0.7750(4) 0.0736(19) Uani 1 1 d . . . . .
H4A H 0.687764 0.458225 0.767787 0.110 Uiso 1 1 calc R U . . .
H4B H 0.651569 0.383761 0.794105 0.110 Uiso 1 1 calc R U . . .
H4C H 0.645830 0.498755 0.802136 0.110 Uiso 1 1 calc R U . . .
C41 C 0.0615(6) 0.5569(8) 0.1487(6) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
C5 C 0.6010(4) 0.3830(4) 0.6687(4) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.560153 0.373589 0.634780 0.116 Uiso 1 1 calc R U . . .
H5B H 0.617077 0.319999 0.687896 0.116 Uiso 1 1 calc R U . . .
H5C H 0.630636 0.411610 0.653420 0.116 Uiso 1 1 calc R U . . .
C36 C -0.0895(3) 0.5304(4) 0.3438(3) 0.0667(17) Uani 1 1 d . . . . .
H36A H -0.047933 0.526781 0.377300 0.100 Uiso 1 1 calc R U . . .
H36B H -0.102846 0.464953 0.327203 0.100 Uiso 1 1 calc R U . . .
H36C H -0.119837 0.556979 0.358970 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3949(5) 0.5288(7) 0.7314(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
C15 C 0.3652(4) 0.4559(7) 0.8104(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
F9 F 0.3537(6) 0.4915(6) 0.5150(4) 0.137(3) Uani 0.801(8) 1 d D . P B 1
C46 C 0.1195(6) 0.5993(8) 0.1702(6) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
C52 C 0.1003(7) 0.6726(11) 0.2592(8) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
C58 C 0.1460(3) 0.5313(5) 0.4820(3) 0.0685(17) Uani 1 1 d . . . . .
F15 F 0.2122(7) 0.2030(15) 0.4366(8) 0.080(2) Uani 0.334(12) 1 d D . P A 1
C38 C -0.0181(4) 0.7087(5) 0.3802(3) 0.0670(17) Uani 1 1 d . . . . .
H38A H -0.038748 0.687131 0.406698 0.101 Uiso 1 1 calc R U . . .
H38B H -0.004189 0.776422 0.389789 0.101 Uiso 1 1 calc R U . . .
H38C H 0.018391 0.667002 0.386707 0.101 Uiso 1 1 calc R U . . .
C11 C 0.4473(5) 0.3481(8) 0.8929(5) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H11 H 0.488547 0.321915 0.911820 0.078 Uiso 0.720(4) 1 calc R U P E 1
C6 C 0.6249(4) 0.6309(4) 0.7113(4) 0.082(2) Uani 1 1 d . . . . .
H6A H 0.650977 0.623170 0.754923 0.123 Uiso 1 1 calc R U . . .
H6B H 0.607316 0.696891 0.703669 0.123 Uiso 1 1 calc R U . . .
H6C H 0.650806 0.620363 0.687901 0.123 Uiso 1 1 calc R U . . .
C27 C 0.3746(3) 0.3989(5) 0.5189(3) 0.0737(18) Uani 1 1 d D . . . .
C10 C 0.4262(4) 0.4108(6) 0.8384(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
C7 C 0.5314(4) 0.5631(5) 0.6243(3) 0.081(2) Uani 1 1 d . . . . .
H7A H 0.556886 0.547921 0.601134 0.122 Uiso 1 1 calc R U . . .
H7B H 0.514292 0.629248 0.614211 0.122 Uiso 1 1 calc R U . . .
H7C H 0.496712 0.516316 0.613821 0.122 Uiso 1 1 calc R U . . .
C47 C 0.1409(6) 0.6546(7) 0.2243(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
C42 C 0.0399(6) 0.4972(8) 0.0943(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H42 H -0.000811 0.468948 0.076668 0.094 Uiso 0.733(4) 1 calc R U P D 1
C20 C 0.3788(4) 0.5811(7) 0.6764(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H20 H 0.408911 0.590436 0.659050 0.078 Uiso 0.720(4) 1 calc R U P E 1
C12 C 0.3985(4) 0.3313(7) 0.9142(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H12 H 0.406949 0.288405 0.947728 0.078 Uiso 0.720(4) 1 calc R U P E 1
C18 C 0.2750(5) 0.6039(7) 0.6768(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H18 H 0.233969 0.630889 0.658025 0.078 Uiso 0.720(4) 1 calc R U P E 1
C51 C 0.1231(5) 0.7234(7) 0.3159(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H51 H 0.096396 0.729494 0.337337 0.094 Uiso 0.733(4) 1 calc R U P D 1
C45 C 0.1599(5) 0.5811(7) 0.1379(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H45 H 0.200016 0.611360 0.151834 0.094 Uiso 0.733(4) 1 calc R U P D 1
C13 C 0.3423(4) 0.3720(6) 0.8896(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H13 H 0.313126 0.358696 0.907541 0.078 Uiso 0.720(4) 1 calc R U P E 1
C19 C 0.3188(4) 0.6185(7) 0.6480(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H19 H 0.306564 0.652943 0.610573 0.078 Uiso 0.720(4) 1 calc R U P E 1
C17 C 0.2895(4) 0.5560(7) 0.7267(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H17 H 0.259373 0.548419 0.744209 0.078 Uiso 0.720(4) 1 calc R U P E 1
C14 C 0.3231(4) 0.4341(7) 0.8385(4) 0.0651(6) Uani 0.720(4) 1 d D . P E 1
H14 H 0.282045 0.461339 0.822766 0.078 Uiso 0.720(4) 1 calc R U P E 1
C50 C 0.1829(5) 0.7645(7) 0.3411(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H50 H 0.196564 0.799223 0.378539 0.094 Uiso 0.733(4) 1 calc R U P D 1
C48 C 0.2001(5) 0.6967(7) 0.2502(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H48 H 0.227758 0.690024 0.229879 0.094 Uiso 0.733(4) 1 calc R U P D 1
C49 C 0.2225(5) 0.7534(7) 0.3099(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H49 H 0.263396 0.781233 0.326078 0.094 Uiso 0.733(4) 1 calc R U P D 1
C44 C 0.1435(5) 0.5280(7) 0.0933(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H44 H 0.172135 0.516639 0.074483 0.094 Uiso 0.733(4) 1 calc R U P D 1
C43 C 0.0872(5) 0.4852(7) 0.0698(5) 0.0780(7) Uani 0.733(4) 1 d D . P D 1
H43 H 0.077750 0.444653 0.035035 0.094 Uiso 0.733(4) 1 calc R U P D 1
C40A C 0.0958(13) 0.675(2) 0.2589(17) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H40A H 0.103193 0.707731 0.296030 0.094 Uiso 0.267(4) 1 calc R U P D 2
C41A C 0.1437(10) 0.6795(14) 0.2382(10) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
C42A C 0.2028(10) 0.7325(16) 0.2692(11) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H42A H 0.214613 0.767096 0.306548 0.094 Uiso 0.267(4) 1 calc R U P D 2
C43A C 0.2401(11) 0.7233(17) 0.2330(10) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H43A H 0.279778 0.755108 0.247064 0.094 Uiso 0.267(4) 1 calc R U P D 2
C44A C 0.2220(11) 0.6731(17) 0.1814(10) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H44A H 0.249270 0.677859 0.160511 0.094 Uiso 0.267(4) 1 calc R U P D 2
C45A C 0.1772(11) 0.6231(17) 0.1574(11) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H45A H 0.171591 0.583969 0.122768 0.094 Uiso 0.267(4) 1 calc R U P D 2
C46A C 0.1314(11) 0.627(2) 0.1851(13) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
C47A C 0.0758(12) 0.572(2) 0.1571(13) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
C48A C 0.0607(11) 0.5183(19) 0.1043(11) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H48A H 0.091501 0.509392 0.087823 0.094 Uiso 0.267(4) 1 calc R U P D 2
C49A C -0.0059(11) 0.4713(18) 0.0711(11) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H49A H -0.013851 0.436450 0.034395 0.094 Uiso 0.267(4) 1 calc R U P D 2
C50A C -0.0547(11) 0.4772(17) 0.0917(10) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H50A H -0.095212 0.449680 0.070543 0.094 Uiso 0.267(4) 1 calc R U P D 2
C51A C -0.0375(10) 0.5278(16) 0.1467(10) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
H51A H -0.068192 0.534381 0.163447 0.094 Uiso 0.267(4) 1 calc R U P D 2
C52A C 0.0227(14) 0.570(2) 0.1797(13) 0.0780(7) Uani 0.267(4) 1 d D . P D 2
C21A C 0.4496(8) 0.4424(16) 0.8055(9) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
C20A C 0.5001(9) 0.3933(15) 0.8472(8) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H20A H 0.539399 0.391029 0.843544 0.078 Uiso 0.280(4) 1 calc R U P E 2
C19A C 0.4913(9) 0.3474(15) 0.8948(9) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H19A H 0.523781 0.312479 0.925796 0.078 Uiso 0.280(4) 1 calc R U P E 2
C18A C 0.4288(9) 0.3569(18) 0.8937(11) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H18A H 0.421363 0.320108 0.923886 0.078 Uiso 0.280(4) 1 calc R U P E 2
C17A C 0.3842(9) 0.4045(15) 0.8602(8) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H17A H 0.346231 0.408285 0.866265 0.078 Uiso 0.280(4) 1 calc R U P E 2
C16A C 0.3916(8) 0.4524(16) 0.8132(9) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
C15A C 0.3423(9) 0.5122(16) 0.7697(8) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
C14A C 0.2841(8) 0.5302(15) 0.7761(8) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H14A H 0.277048 0.503921 0.809572 0.078 Uiso 0.280(4) 1 calc R U P E 2
C13A C 0.2376(9) 0.5875(15) 0.7316(8) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H13A H 0.199296 0.598246 0.736259 0.078 Uiso 0.280(4) 1 calc R U P E 2
C12A C 0.2439(10) 0.6267(15) 0.6846(9) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H12A H 0.208342 0.661491 0.657519 0.078 Uiso 0.280(4) 1 calc R U P E 2
C11A C 0.2981(9) 0.6245(13) 0.6678(8) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H11A H 0.302611 0.654797 0.633968 0.078 Uiso 0.280(4) 1 calc R U P E 2
C10A C 0.3455(7) 0.5620(10) 0.7174(7) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
C9A C 0.4045(8) 0.5464(14) 0.7159(9) 0.0651(6) Uani 0.280(4) 1 d D . P E 2
H9A H 0.412161 0.576691 0.683759 0.078 Uiso 0.280(4) 1 calc R U P E 2
F13A F 0.2148(4) 0.2553(8) 0.4682(6) 0.124(4) Uani 0.666(12) 1 d D . P A 2
F14A F 0.1861(6) 0.1241(10) 0.4154(3) 0.120(5) Uani 0.666(12) 1 d D . P A 2
F15A F 0.1738(5) 0.1409(7) 0.4966(4) 0.080(2) Uani 0.666(12) 1 d D . P A 2
F1A F 0.3483(19) -0.013(3) 0.5077(14) 0.099(3) Uani 0.214(8) 1 d D . P C 2
F2A F 0.3072(11) 0.1109(13) 0.5262(13) 0.118(2) Uani 0.214(8) 1 d D . P C 2
F3A F 0.3207(14) -0.009(2) 0.5819(10) 0.126(4) Uani 0.214(8) 1 d D . P C 2
F8A F 0.4145(17) 0.471(3) 0.5265(11) 0.120(3) Uani 0.199(8) 1 d D . P B 2
F7A F 0.3249(9) 0.428(2) 0.4833(10) 0.078(7) Uani 0.199(8) 1 d D . P B 2
F9A F 0.389(2) 0.3268(19) 0.4849(15) 0.137(3) Uani 0.199(8) 1 d D . P B 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
Co1 O4 2.065(3) . ?
Co1 O1 2.041(4) . ?
Co1 O2 2.064(3) 2_646 ?
Co1 O6 2.064(4) . ?
Co1 O5 2.089(4) . ?
Co1 O3 2.082(4) . ?
Co2 O10 2.057(3) . ?
Co2 O12 2.054(3) . ?
Co2 O7 2.050(3) . ?
Co2 O9 2.082(3) . ?
Co2 O8 2.059(3) 2_545 ?
Co2 O11 2.084(3) . ?
O4 C25 1.245(6) . ?
F16 C53 1.342(6) . ?
O1 N1 1.291(5) . ?
O2 N2 1.293(5) . ?
O10 C54 1.260(6) . ?
O6 C30 1.257(6) . ?
F6 C26 1.327(7) . ?
F18 C53 1.337(7) . ?
O12 C61 1.260(6) . ?
F24 C62 1.307(6) . ?
F12 C31 1.319(7) . ?
F17 C53 1.344(6) . ?
O7 N3 1.292(5) . ?
O9 C56 1.259(6) . ?
O5 C28 1.250(6) . ?
O8 N4 1.285(5) . ?
O11 C59 1.257(6) . ?
F4 C26 1.339(7) . ?
F22 C62 1.356(7) . ?
F5 C26 1.344(6) . ?
O3 C23 1.265(6) . ?
N3 C32 1.344(6) . ?
N3 C33 1.493(6) . ?
F19 C58 1.344(8) . ?
F23 C62 1.323(7) . ?
F14 C57 1.309(17) . ?
N1 C1 1.353(6) . ?
N1 C2 1.495(7) . ?
F10 C31 1.346(8) . ?
N4 C32 1.339(6) . ?
N4 C34 1.516(6) . ?
F20 C58 1.333(7) . ?
F21 C58 1.303(8) . ?
N2 C1 1.335(6) . ?
N2 C3 1.502(7) . ?
F11 C31 1.323(8) . ?
F7 C27 1.266(8) . ?
F3 C22 1.252(10) . ?
C1 C8 1.457(8) . ?
C32 C39 1.462(8) . ?
C25 C24 1.398(8) . ?
C25 C26 1.527(7) . ?
F1 C22 1.279(9) . ?
C56 C55 1.394(8) . ?
C56 C57 1.510(8) . ?
C8 C9 1.434(12) . ?
C8 C21 1.385(12) . ?
C8 C21A 1.339(17) . ?
C8 C9A 1.435(18) . ?
C61 C62 1.532(8) . ?
C61 C60 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(8) . ?
C54 C55 1.395(8) . ?
C54 C53 1.520(7) . ?
C30 C29 1.375(8) . ?
C30 C31 1.531(8) . ?
C55 H55 0.9500 . ?
C28 C29 1.387(8) . ?
C28 C27 1.521(8) . ?
C23 C22 1.525(9) . ?
C59 C60 1.381(8) . ?
C59 C58 1.548(8) . ?
C60 H60 0.9500 . ?
C39 C40 1.335(17) . ?
C39 C52 1.433(19) . ?
C39 C40A 1.36(3) . ?
C39 C52A 1.41(3) . ?
C33 C34 1.542(7) . ?
C33 C35 1.525(9) . ?
C33 C36 1.528(7) . ?
C34 C37 1.506(8) . ?
C34 C38 1.519(8) . ?
F2 C22 1.441(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(16) . ?
C29 H29 0.9500 . ?
C2 C3 1.562(8) . ?
C2 C4 1.501(10) . ?
C2 C5 1.520(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.398(12) . ?
C57 F13 1.466(16) . ?
C57 F15 1.190(13) . ?
C57 F13A 1.419(10) . ?
C57 F14A 1.287(9) . ?
C57 F15A 1.285(9) . ?
C3 C6 1.517(9) . ?
C3 C7 1.517(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F8 C27 1.310(10) . ?
C16 C21 1.411(12) . ?
C16 C15 1.463(11) . ?
C16 C17 1.386(13) . ?
C22 F1A 1.253(19) . ?
C22 F2A 1.481(16) . ?
C22 F3A 1.176(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C41 C46 1.366(15) . ?
C41 C42 1.447(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C21 C20 1.412(13) . ?
C15 C10 1.441(13) . ?
C15 C14 1.418(11) . ?
F9 C27 1.349(9) . ?
C46 C47 1.407(15) . ?
C46 C45 1.451(11) . ?
C52 C47 1.505(17) . ?
C52 C51 1.43(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.473(14) . ?
C11 C12 1.431(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C27 F8A 1.320(19) . ?
C27 F7A 1.195(15) . ?
C27 F9A 1.402(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C47 C48 1.388(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.442(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.322(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.449(12) . ?
C18 C17 1.285(12) . ?
C51 H51 0.9500 . ?
C51 C50 1.393(14) . ?
C45 H45 0.9500 . ?
C45 C44 1.220(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(12) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.401(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.524(14) . ?
C49 H49 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.335(14) . ?
C43 H43 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.38(2) . ?
C41A C42A 1.46(2) . ?
C41A C46A 1.39(2) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.45(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.33(2) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.18(2) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.460(17) . ?
C46A C47A 1.41(2) . ?
C47A C48A 1.38(2) . ?
C47A C52A 1.53(3) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.57(2) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.41(2) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.40(2) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.43(3) . ?
C21A C20A 1.375(19) . ?
C21A C16A 1.434(18) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.384(19) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.443(18) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.216(19) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.368(19) . ?
C16A C15A 1.453(17) . ?
C15A C14A 1.437(18) . ?
C15A C10A 1.451(19) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.414(19) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.303(18) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.464(19) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.52(2) . ?
C10A C9A 1.399(18) . ?
C9A H9A 0.9500 . ?

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
O4 Co1 O5 83.82(14) . . ?
O4 Co1 O3 85.20(14) . . ?
O1 Co1 O4 88.26(14) . . ?
O1 Co1 O2 80.94(14) . 2_646 ?
O1 Co1 O6 104.89(14) . . ?
O1 Co1 O5 91.12(14) . . ?
O1 Co1 O3 168.89(14) . . ?
O2 Co1 O4 101.78(14) 2_646 . ?
O2 Co1 O6 91.13(14) 2_646 . ?
O2 Co1 O5 170.06(14) 2_646 . ?
O2 Co1 O3 91.61(14) 2_646 . ?
O6 Co1 O4 162.96(14) . . ?
O6 Co1 O5 85.11(14) . . ?
O6 Co1 O3 83.35(14) . . ?
O3 Co1 O5 97.08(15) . . ?
O10 Co2 O9 85.98(14) . . ?
O10 Co2 O8 101.53(14) . 2_545 ?
O10 Co2 O11 84.61(14) . . ?
O12 Co2 O10 165.20(14) . . ?
O12 Co2 O9 84.42(14) . . ?
O12 Co2 O8 90.19(14) . 2_545 ?
O12 Co2 O11 84.94(14) . . ?
O7 Co2 O10 88.25(14) . . ?
O7 Co2 O12 102.73(14) . . ?
O7 Co2 O9 170.14(14) . . ?
O7 Co2 O8 80.52(13) . 2_545 ?
O7 Co2 O11 92.90(14) . . ?
O9 Co2 O11 94.51(14) . . ?
O8 Co2 O9 92.81(13) 2_545 . ?
O8 Co2 O11 170.77(14) 2_545 . ?
C25 O4 Co1 123.2(3) . . ?
N1 O1 Co1 127.4(3) . . ?
N2 O2 Co1 124.0(3) . 2_656 ?
C54 O10 Co2 121.9(3) . . ?
C30 O6 Co1 123.0(3) . . ?
C61 O12 Co2 122.9(3) . . ?
N3 O7 Co2 126.7(3) . . ?
C56 O9 Co2 122.4(3) . . ?
C28 O5 Co1 123.9(3) . . ?
N4 O8 Co2 124.7(3) . 2 ?
C59 O11 Co2 122.3(3) . . ?
C23 O3 Co1 122.8(4) . . ?
O7 N3 C32 124.4(4) . . ?
O7 N3 C33 122.0(4) . . ?
C32 N3 C33 112.5(4) . . ?
O1 N1 C1 124.2(4) . . ?
O1 N1 C2 122.4(4) . . ?
C1 N1 C2 112.7(4) . . ?
O8 N4 C32 125.4(4) . . ?
O8 N4 C34 122.0(4) . . ?
C32 N4 C34 112.0(4) . . ?
O2 N2 C1 124.5(4) . . ?
O2 N2 C3 122.0(4) . . ?
C1 N2 C3 112.8(4) . . ?
N1 C1 C8 125.7(4) . . ?
N2 C1 N1 107.4(4) . . ?
N2 C1 C8 126.9(4) . . ?
N3 C32 C39 126.1(5) . . ?
N4 C32 N3 107.9(4) . . ?
N4 C32 C39 126.0(5) . . ?
O4 C25 C24 127.6(5) . . ?
O4 C25 C26 114.7(5) . . ?
C24 C25 C26 117.7(4) . . ?
O9 C56 C55 127.6(5) . . ?
O9 C56 C57 114.9(5) . . ?
C55 C56 C57 117.6(5) . . ?
C9 C8 C1 113.4(6) . . ?
C21 C8 C1 128.4(6) . . ?
C21 C8 C9 118.2(7) . . ?
C21A C8 C1 131.5(9) . . ?
C21A C8 C9A 122.7(12) . . ?
C9A C8 C1 105.9(9) . . ?
O12 C61 C62 114.8(5) . . ?
O12 C61 C60 128.3(5) . . ?
C60 C61 C62 116.8(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.2 . . ?
O10 C54 C55 128.3(5) . . ?
O10 C54 C53 114.5(5) . . ?
C55 C54 C53 117.2(5) . . ?
O6 C30 C29 128.4(5) . . ?
O6 C30 C31 113.6(5) . . ?
C29 C30 C31 117.9(5) . . ?
C56 C55 C54 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
O5 C28 C29 127.5(5) . . ?
O5 C28 C27 114.7(5) . . ?
C29 C28 C27 117.8(5) . . ?
F16 C53 F17 106.7(4) . . ?
F16 C53 C54 109.7(4) . . ?
F18 C53 F16 106.5(5) . . ?
F18 C53 F17 107.3(5) . . ?
F18 C53 C54 112.9(4) . . ?
F17 C53 C54 113.3(5) . . ?
F24 C62 F22 106.7(5) . . ?
F24 C62 F23 108.7(5) . . ?
F24 C62 C61 113.0(5) . . ?
F22 C62 C61 109.2(4) . . ?
F23 C62 F22 105.4(5) . . ?
F23 C62 C61 113.4(5) . . ?
O3 C23 C24 128.1(5) . . ?
O3 C23 C22 113.4(5) . . ?
C24 C23 C22 118.5(5) . . ?
O11 C59 C60 129.0(5) . . ?
O11 C59 C58 113.0(5) . . ?
C60 C59 C58 118.0(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 C61 120.5(5) . . ?
C59 C60 H60 119.7 . . ?
C40 C39 C32 118.3(9) . . ?
C40 C39 C52 119.7(8) . . ?
C52 C39 C32 122.0(9) . . ?
C40A C39 C32 119.4(15) . . ?
C40A C39 C52A 123.5(15) . . ?
C52A C39 C32 117.1(12) . . ?
N3 C33 C34 100.5(4) . . ?
N3 C33 C35 105.6(5) . . ?
N3 C33 C36 110.1(4) . . ?
C35 C33 C34 112.8(5) . . ?
C35 C33 C36 111.7(5) . . ?
C36 C33 C34 115.0(5) . . ?
N4 C34 C33 99.8(4) . . ?
N4 C34 C38 106.1(5) . . ?
C37 C34 N4 111.1(4) . . ?
C37 C34 C33 115.4(5) . . ?
C37 C34 C38 110.3(5) . . ?
C38 C34 C33 113.3(4) . . ?
F6 C26 F4 107.8(5) . . ?
F6 C26 F5 106.8(5) . . ?
F6 C26 C25 112.4(4) . . ?
F4 C26 F5 106.6(4) . . ?
F4 C26 C25 109.8(5) . . ?
F5 C26 C25 113.0(5) . . ?
C39 C40 H40 116.3 . . ?
C39 C40 C41 127.4(14) . . ?
C41 C40 H40 116.3 . . ?
C30 C29 C28 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
N1 C2 C3 100.1(4) . . ?
N1 C2 C4 105.5(5) . . ?
N1 C2 C5 110.3(4) . . ?
C4 C2 C3 113.7(5) . . ?
C4 C2 C5 111.5(6) . . ?
C5 C2 C3 114.8(6) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.7(9) . . ?
C10 C9 H9 118.1 . . ?
F14 C57 C56 109.5(12) . . ?
F14 C57 F13 98.5(18) . . ?
F13 C57 C56 102.5(8) . . ?
F15 C57 F14 122.9(18) . . ?
F15 C57 C56 117.8(7) . . ?
F15 C57 F13 100.6(13) . . ?
F13A C57 C56 106.7(6) . . ?
F14A C57 C56 115.1(6) . . ?
F14A C57 F13A 104.8(9) . . ?
F15A C57 C56 119.6(6) . . ?
F15A C57 F13A 100.6(9) . . ?
F15A C57 F14A 108.0(7) . . ?
N2 C3 C2 99.3(4) . . ?
N2 C3 C6 109.5(5) . . ?
N2 C3 C7 107.0(6) . . ?
C6 C3 C2 114.1(6) . . ?
C7 C3 C2 114.1(5) . . ?
C7 C3 C6 111.7(6) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F12 C31 F10 106.4(6) . . ?
F12 C31 F11 107.4(5) . . ?
F12 C31 C30 113.4(5) . . ?
F10 C31 C30 110.2(5) . . ?
F11 C31 F10 105.6(6) . . ?
F11 C31 C30 113.3(6) . . ?
C21 C16 C15 117.9(9) . . ?
C17 C16 C21 120.7(9) . . ?
C17 C16 C15 121.4(8) . . ?
F3 C22 F1 112.2(8) . . ?
F3 C22 C23 116.6(8) . . ?
F3 C22 F2 100.5(8) . . ?
F1 C22 C23 116.6(6) . . ?
F1 C22 F2 101.6(7) . . ?
F2 C22 C23 106.6(6) . . ?
F1A C22 C23 116(2) . . ?
F1A C22 F2A 98.4(14) . . ?
F2A C22 C23 96.2(10) . . ?
F3A C22 C23 117.0(12) . . ?
F3A C22 F1A 121(2) . . ?
F3A C22 F2A 100.6(15) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C40 C41 C42 122.4(11) . . ?
C46 C41 C40 116.5(11) . . ?
C46 C41 C42 121.1(10) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C21 C16 122.5(9) . . ?
C8 C21 C20 118.6(8) . . ?
C16 C21 C20 118.8(9) . . ?
C10 C15 C16 120.9(8) . . ?
C14 C15 C16 124.0(8) . . ?
C14 C15 C10 115.0(8) . . ?
C41 C46 C47 120.6(8) . . ?
C41 C46 C45 118.3(10) . . ?
C47 C46 C45 121.0(10) . . ?
C39 C52 C47 113.8(13) . . ?
C51 C52 C39 124.0(11) . . ?
C51 C52 C47 122.1(12) . . ?
F19 C58 C59 109.5(5) . . ?
F20 C58 F19 107.2(6) . . ?
F20 C58 C59 112.6(5) . . ?
F21 C58 F19 105.9(5) . . ?
F21 C58 F20 108.2(6) . . ?
F21 C58 C59 113.1(5) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C11 H11 123.9 . . ?
C12 C11 H11 123.9 . . ?
C12 C11 C10 112.1(9) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F7 C27 C28 115.5(5) . . ?
F7 C27 F8 108.8(7) . . ?
F7 C27 F9 107.5(7) . . ?
F8 C27 C28 112.8(6) . . ?
F8 C27 F9 101.4(9) . . ?
F9 C27 C28 109.8(6) . . ?
F8A C27 C28 110.4(12) . . ?
F8A C27 F9A 107(3) . . ?
F7A C27 C28 122.2(14) . . ?
F7A C27 F8A 106(2) . . ?
F7A C27 F9A 102(2) . . ?
F9A C27 C28 108.4(11) . . ?
C9 C10 C15 116.7(9) . . ?
C9 C10 C11 117.8(9) . . ?
C15 C10 C11 125.5(8) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C46 C47 C52 121.9(12) . . ?
C48 C47 C46 124.0(9) . . ?
C48 C47 C52 114.1(11) . . ?
C41 C42 H42 123.8 . . ?
C43 C42 C41 112.5(10) . . ?
C43 C42 H42 123.8 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.1(8) . . ?
C19 C20 H20 120.4 . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.7(9) . . ?
C13 C12 H12 118.2 . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(10) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 C52 122.5(10) . . ?
C50 C51 H51 118.8 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.7(11) . . ?
C44 C45 H45 119.2 . . ?
C12 C13 H13 118.1 . . ?
C12 C13 C14 123.7(8) . . ?
C14 C13 H13 118.1 . . ?
C20 C19 C18 118.4(9) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 H17 119.8 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.9(9) . . ?
C13 C14 H14 120.0 . . ?
C51 C50 H50 120.8 . . ?
C51 C50 C49 118.5(10) . . ?
C49 C50 H50 120.8 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(9) . . ?
C49 C48 H48 118.7 . . ?
C50 C49 C48 120.1(10) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C45 C44 H44 118.6 . . ?
C45 C44 C43 122.8(10) . . ?
C43 C44 H44 118.6 . . ?
C42 C43 H43 118.2 . . ?
C44 C43 C42 123.6(10) . . ?
C44 C43 H43 118.2 . . ?
C39 C40A H40A 116.1 . . ?
C39 C40A C41A 128(3) . . ?
C41A C40A H40A 116.1 . . ?
C40A C41A C42A 124(2) . . ?
C40A C41A C46A 113(2) . . ?
C46A C41A C42A 122.1(17) . . ?
C41A C42A H42A 125.8 . . ?
C43A C42A C41A 108.4(18) . . ?
C43A C42A H42A 125.8 . . ?
C42A C43A H43A 118.1 . . ?
C44A C43A C42A 124(2) . . ?
C44A C43A H43A 118.1 . . ?
C43A C44A H44A 115.0 . . ?
C45A C44A C43A 130(2) . . ?
C45A C44A H44A 115.0 . . ?
C44A C45A H45A 122.7 . . ?
C44A C45A C46A 114.6(19) . . ?
C46A C45A H45A 122.7 . . ?
C41A C46A C45A 120.6(17) . . ?
C41A C46A C47A 121.8(15) . . ?
C47A C46A C45A 117.5(17) . . ?
C46A C47A C52A 123.8(19) . . ?
C48A C47A C46A 124.7(18) . . ?
C48A C47A C52A 111.4(18) . . ?
C47A C48A H48A 119.2 . . ?
C47A C48A C49A 121.5(18) . . ?
C49A C48A H48A 119.2 . . ?
C48A C49A H49A 117.7 . . ?
C50A C49A C48A 124.6(18) . . ?
C50A C49A H49A 117.7 . . ?
C49A C50A H50A 123.5 . . ?
C51A C50A C49A 112.9(19) . . ?
C51A C50A H50A 123.5 . . ?
C50A C51A H51A 117.4 . . ?
C50A C51A C52A 125.1(19) . . ?
C52A C51A H51A 117.4 . . ?
C39 C52A C47A 109(2) . . ?
C39 C52A C51A 126(2) . . ?
C51A C52A C47A 124(2) . . ?
C8 C21A C20A 120.6(14) . . ?
C8 C21A C16A 117.4(14) . . ?
C20A C21A C16A 121.7(16) . . ?
C21A C20A H20A 121.4 . . ?
C21A C20A C19A 117.2(16) . . ?
C19A C20A H20A 121.4 . . ?
C20A C19A H19A 122.6 . . ?
C20A C19A C18A 114.8(17) . . ?
C18A C19A H19A 122.6 . . ?
C19A C18A H18A 115.0 . . ?
C17A C18A C19A 130(2) . . ?
C17A C18A H18A 115.0 . . ?
C18A C17A H17A 121.7 . . ?
C18A C17A C16A 116.7(18) . . ?
C16A C17A H17A 121.7 . . ?
C21A C16A C15A 118.2(15) . . ?
C17A C16A C21A 119.2(16) . . ?
C17A C16A C15A 122.6(15) . . ?
C14A C15A C16A 121.6(14) . . ?
C14A C15A C10A 112.4(14) . . ?
C10A C15A C16A 125.9(14) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A C15A 118.9(16) . . ?
C13A C14A H14A 120.5 . . ?
C14A C13A H13A 117.9 . . ?
C12A C13A C14A 124.3(18) . . ?
C12A C13A H13A 117.9 . . ?
C13A C12A H12A 115.5 . . ?
C13A C12A C11A 129.0(19) . . ?
C11A C12A H12A 115.5 . . ?
C12A C11A H11A 128.4 . . ?
C12A C11A C10A 103.3(15) . . ?
C10A C11A H11A 128.4 . . ?
C15A C10A C11A 132.0(14) . . ?
C9A C10A C15A 109.6(15) . . ?
C9A C10A C11A 118.4(15) . . ?
C8 C9A H9A 116.9 . . ?
C10A C9A C8 126.1(16) . . ?
C10A C9A H9A 116.9 . . ?

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
Co1 O4 C25 C24 -25.0(7) . . . . ?
Co1 O4 C25 C26 151.6(3) . . . . ?
Co1 O1 N1 C1 80.8(5) . . . . ?
Co1 O1 N1 C2 -109.6(5) . . . . ?
Co1 O2 N2 C1 77.5(6) 2_656 . . . ?
Co1 O2 N2 C3 -113.7(5) 2_656 . . . ?
Co1 O6 C30 C29 -24.6(8) . . . . ?
Co1 O6 C30 C31 151.8(4) . . . . ?
Co1 O5 C28 C29 18.7(8) . . . . ?
Co1 O5 C28 C27 -161.6(4) . . . . ?
Co1 O3 C23 C24 19.0(8) . . . . ?
Co1 O3 C23 C22 -161.5(4) . . . . ?
Co2 O10 C54 C55 -25.2(7) . . . . ?
Co2 O10 C54 C53 151.1(3) . . . . ?
Co2 O12 C61 C62 150.8(4) . . . . ?
Co2 O12 C61 C60 -24.9(7) . . . . ?
Co2 O7 N3 C32 82.3(5) . . . . ?
Co2 O7 N3 C33 -110.5(5) . . . . ?
Co2 O9 C56 C55 21.4(7) . . . . ?
Co2 O9 C56 C57 -158.5(4) . . . . ?
Co2 O8 N4 C32 77.0(6) 2 . . . ?
Co2 O8 N4 C34 -112.3(4) 2 . . . ?
Co2 O11 C59 C60 21.2(8) . . . . ?
Co2 O11 C59 C58 -158.3(4) . . . . ?
O4 C25 C24 C23 -1.4(9) . . . . ?
O4 C25 C26 F6 29.8(6) . . . . ?
O4 C25 C26 F4 -90.3(6) . . . . ?
O4 C25 C26 F5 150.8(5) . . . . ?
O1 N1 C1 N2 176.8(4) . . . . ?
O1 N1 C1 C8 -3.6(8) . . . . ?
O1 N1 C2 C3 167.9(5) . . . . ?
O1 N1 C2 C4 -73.9(6) . . . . ?
O1 N1 C2 C5 46.6(8) . . . . ?
O2 N2 C1 N1 -177.0(4) . . . . ?
O2 N2 C1 C8 3.4(8) . . . . ?
O2 N2 C3 C2 164.4(5) . . . . ?
O2 N2 C3 C6 44.6(8) . . . . ?
O2 N2 C3 C7 -76.7(6) . . . . ?
O10 C54 C55 C56 -0.6(9) . . . . ?
O10 C54 C53 F16 -94.5(6) . . . . ?
O10 C54 C53 F18 24.1(6) . . . . ?
O10 C54 C53 F17 146.4(5) . . . . ?
O6 C30 C29 C28 0.6(10) . . . . ?
O6 C30 C31 F12 33.5(7) . . . . ?
O6 C30 C31 F10 -85.6(6) . . . . ?
O6 C30 C31 F11 156.3(5) . . . . ?
O12 C61 C62 F24 31.0(7) . . . . ?
O12 C61 C62 F22 -87.6(6) . . . . ?
O12 C61 C62 F23 155.2(5) . . . . ?
O12 C61 C60 C59 -1.4(9) . . . . ?
O7 N3 C32 N4 177.4(4) . . . . ?
O7 N3 C32 C39 -3.9(8) . . . . ?
O7 N3 C33 C34 168.5(4) . . . . ?
O7 N3 C33 C35 -74.0(5) . . . . ?
O7 N3 C33 C36 46.8(7) . . . . ?
O9 C56 C55 C54 2.6(9) . . . . ?
O9 C56 C57 F14 172.6(19) . . . . ?
O9 C56 C57 F13 -83.6(12) . . . . ?
O9 C56 C57 F15 25.6(15) . . . . ?
O9 C56 C57 F13A 73.4(9) . . . . ?
O9 C56 C57 F14A -42.4(11) . . . . ?
O9 C56 C57 F15A -173.6(8) . . . . ?
O5 C28 C29 C30 2.7(10) . . . . ?
O5 C28 C27 F7 4.8(9) . . . . ?
O5 C28 C27 F8 130.8(8) . . . . ?
O5 C28 C27 F9 -116.9(9) . . . . ?
O5 C28 C27 F8A -52(3) . . . . ?
O5 C28 C27 F7A -177(2) . . . . ?
O5 C28 C27 F9A 65(2) . . . . ?
O8 N4 C32 N3 -178.8(4) . . . . ?
O8 N4 C32 C39 2.4(8) . . . . ?
O8 N4 C34 C33 165.2(4) . . . . ?
O8 N4 C34 C37 43.0(7) . . . . ?
O8 N4 C34 C38 -76.9(5) . . . . ?
O11 C59 C60 C61 3.1(9) . . . . ?
O11 C59 C58 F19 -74.6(7) . . . . ?
O11 C59 C58 F20 166.3(6) . . . . ?
O11 C59 C58 F21 43.2(7) . . . . ?
O3 C23 C22 F3 166.8(9) . . . . ?
O3 C23 C22 F1 30.4(10) . . . . ?
O3 C23 C22 F2 -82.1(7) . . . . ?
O3 C23 C22 F1A -177.3(19) . . . . ?
O3 C23 C22 F2A 80.2(14) . . . . ?
O3 C23 C22 F3A -25(2) . . . . ?
N3 C32 C39 C40 52.6(8) . . . . ?
N3 C32 C39 C52 -126.0(9) . . . . ?
N3 C32 C39 C40A -128.2(17) . . . . ?
N3 C32 C39 C52A 50.8(18) . . . . ?
N3 C33 C34 N4 25.0(5) . . . . ?
N3 C33 C34 C37 144.1(4) . . . . ?
N3 C33 C34 C38 -87.4(5) . . . . ?
N1 C1 C8 C9 50.6(6) . . . . ?
N1 C1 C8 C21 -127.3(7) . . . . ?
N1 C1 C8 C21A 50.5(17) . . . . ?
N1 C1 C8 C9A -129.8(9) . . . . ?
N1 C2 C3 N2 25.5(5) . . . . ?
N1 C2 C3 C6 141.9(5) . . . . ?
N1 C2 C3 C7 -88.0(6) . . . . ?
N4 C32 C39 C40 -128.9(6) . . . . ?
N4 C32 C39 C52 52.5(11) . . . . ?
N4 C32 C39 C40A 50.3(18) . . . . ?
N4 C32 C39 C52A -130.7(17) . . . . ?
N2 C1 C8 C9 -129.9(5) . . . . ?
N2 C1 C8 C21 52.2(9) . . . . ?
N2 C1 C8 C21A -130.0(15) . . . . ?
N2 C1 C8 C9A 49.7(10) . . . . ?
C1 N1 C2 C3 -21.4(6) . . . . ?
C1 N1 C2 C4 96.8(5) . . . . ?
C1 N1 C2 C5 -142.8(5) . . . . ?
C1 N2 C3 C2 -25.5(6) . . . . ?
C1 N2 C3 C6 -145.3(6) . . . . ?
C1 N2 C3 C7 93.4(5) . . . . ?
C1 C8 C9 C10 -177.7(5) . . . . ?
C1 C8 C21 C16 178.9(7) . . . . ?
C1 C8 C21 C20 2.0(12) . . . . ?
C1 C8 C21A C20A 4(3) . . . . ?
C1 C8 C21A C16A 178.7(13) . . . . ?
C1 C8 C9A C10A -179.3(10) . . . . ?
C32 N3 C33 C34 -22.8(5) . . . . ?
C32 N3 C33 C35 94.6(5) . . . . ?
C32 N3 C33 C36 -144.6(5) . . . . ?
C32 N4 C34 C33 -23.0(5) . . . . ?
C32 N4 C34 C37 -145.2(5) . . . . ?
C32 N4 C34 C38 94.9(5) . . . . ?
C32 C39 C40 C41 -178.5(6) . . . . ?
C32 C39 C52 C47 179.5(7) . . . . ?
C32 C39 C52 C51 3.7(16) . . . . ?
C32 C39 C40A C41A -176.4(13) . . . . ?
C32 C39 C52A C47A 178.7(15) . . . . ?
C32 C39 C52A C51A 7(4) . . . . ?
C25 C24 C23 O3 4.6(9) . . . . ?
C25 C24 C23 C22 -175.0(5) . . . . ?
C8 C9 C10 C15 -2.5(7) . . . . ?
C8 C9 C10 C11 179.0(7) . . . . ?
C8 C21 C20 C19 178.0(8) . . . . ?
C8 C21A C20A C19A 179.5(19) . . . . ?
C8 C21A C16A C17A 179.0(19) . . . . ?
C8 C21A C16A C15A 0(3) . . . . ?
C24 C25 C26 F6 -153.2(5) . . . . ?
C24 C25 C26 F4 86.7(6) . . . . ?
C24 C25 C26 F5 -32.2(7) . . . . ?
C24 C23 C22 F3 -13.7(12) . . . . ?
C24 C23 C22 F1 -150.0(7) . . . . ?
C24 C23 C22 F2 97.5(7) . . . . ?
C24 C23 C22 F1A 2(2) . . . . ?
C24 C23 C22 F2A -100.2(14) . . . . ?
C24 C23 C22 F3A 154.6(19) . . . . ?
C55 C56 C57 F14 -7(2) . . . . ?
C55 C56 C57 F13 96.6(11) . . . . ?
C55 C56 C57 F15 -154.2(14) . . . . ?
C55 C56 C57 F13A -106.5(9) . . . . ?
C55 C56 C57 F14A 137.8(10) . . . . ?
C55 C56 C57 F15A 6.5(11) . . . . ?
C55 C54 C53 F16 82.2(6) . . . . ?
C55 C54 C53 F18 -159.1(5) . . . . ?
C55 C54 C53 F17 -36.9(7) . . . . ?
C53 C54 C55 C56 -176.8(5) . . . . ?
C62 C61 C60 C59 -177.0(5) . . . . ?
C60 C61 C62 F24 -152.8(5) . . . . ?
C60 C61 C62 F22 88.6(6) . . . . ?
C60 C61 C62 F23 -28.6(7) . . . . ?
C60 C59 C58 F19 105.8(6) . . . . ?
C60 C59 C58 F20 -13.3(9) . . . . ?
C60 C59 C58 F21 -136.4(6) . . . . ?
C39 C40 C41 C46 -2.3(9) . . . . ?
C39 C40 C41 C42 178.9(10) . . . . ?
C39 C52 C47 C46 0.2(15) . . . . ?
C39 C52 C47 C48 -179.7(10) . . . . ?
C39 C52 C51 C50 179.2(10) . . . . ?
C39 C40A C41A C42A 179(2) . . . . ?
C39 C40A C41A C46A -3(3) . . . . ?
C33 N3 C32 N4 9.1(6) . . . . ?
C33 N3 C32 C39 -172.2(5) . . . . ?
C34 N4 C32 N3 9.7(6) . . . . ?
C34 N4 C32 C39 -169.0(5) . . . . ?
C26 C25 C24 C23 -177.9(5) . . . . ?
C40 C39 C52 C47 0.9(13) . . . . ?
C40 C39 C52 C51 -174.9(9) . . . . ?
C40 C41 C46 C47 3.3(14) . . . . ?
C40 C41 C46 C45 179.7(8) . . . . ?
C40 C41 C42 C43 -178.0(7) . . . . ?
C29 C30 C31 F12 -149.7(6) . . . . ?
C29 C30 C31 F10 91.1(7) . . . . ?
C29 C30 C31 F11 -26.9(8) . . . . ?
C29 C28 C27 F7 -175.4(7) . . . . ?
C29 C28 C27 F8 -49.5(10) . . . . ?
C29 C28 C27 F9 62.8(10) . . . . ?
C29 C28 C27 F8A 128(3) . . . . ?
C29 C28 C27 F7A 3(2) . . . . ?
C29 C28 C27 F9A -115(2) . . . . ?
C2 N1 C1 N2 6.3(6) . . . . ?
C2 N1 C1 C8 -174.1(5) . . . . ?
C35 C33 C34 N4 -87.0(5) . . . . ?
C35 C33 C34 C37 32.1(6) . . . . ?
C35 C33 C34 C38 160.7(5) . . . . ?
C9 C8 C21 C16 1.1(11) . . . . ?
C9 C8 C21 C20 -175.9(6) . . . . ?
C57 C56 C55 C54 -177.6(5) . . . . ?
C3 N2 C1 N1 13.2(6) . . . . ?
C3 N2 C1 C8 -166.3(5) . . . . ?
C31 C30 C29 C28 -175.6(6) . . . . ?
C16 C21 C20 C19 1.0(13) . . . . ?
C16 C15 C10 C9 3.0(11) . . . . ?
C16 C15 C10 C11 -178.5(9) . . . . ?
C16 C15 C14 C13 176.6(8) . . . . ?
C4 C2 C3 N2 -86.4(6) . . . . ?
C4 C2 C3 C6 29.9(7) . . . . ?
C4 C2 C3 C7 160.1(5) . . . . ?
C41 C46 C47 C52 -2.4(16) . . . . ?
C41 C46 C47 C48 177.4(10) . . . . ?
C41 C46 C45 C44 -1.4(16) . . . . ?
C41 C42 C43 C44 -2.7(14) . . . . ?
C5 C2 C3 N2 143.5(5) . . . . ?
C5 C2 C3 C6 -100.1(7) . . . . ?
C5 C2 C3 C7 30.0(7) . . . . ?
C36 C33 C34 N4 143.2(5) . . . . ?
C36 C33 C34 C37 -97.7(6) . . . . ?
C36 C33 C34 C38 30.9(7) . . . . ?
C21 C8 C9 C10 0.5(7) . . . . ?
C21 C16 C15 C10 -1.6(13) . . . . ?
C21 C16 C15 C14 -178.4(9) . . . . ?
C21 C16 C17 C18 2.6(14) . . . . ?
C21 C20 C19 C18 1.1(12) . . . . ?
C15 C16 C21 C8 -0.5(14) . . . . ?
C15 C16 C21 C20 176.4(8) . . . . ?
C15 C16 C17 C18 -176.7(9) . . . . ?
C46 C41 C42 C43 3.2(15) . . . . ?
C46 C47 C48 C49 -178.0(9) . . . . ?
C46 C45 C44 C43 2.0(17) . . . . ?
C52 C39 C40 C41 0.1(9) . . . . ?
C52 C47 C48 C49 1.9(14) . . . . ?
C52 C51 C50 C49 -1.4(15) . . . . ?
C58 C59 C60 C61 -177.4(5) . . . . ?
C11 C12 C13 C14 2.3(14) . . . . ?
C27 C28 C29 C30 -177.1(6) . . . . ?
C10 C15 C14 C13 -0.3(12) . . . . ?
C10 C11 C12 C13 -3.7(12) . . . . ?
C47 C46 C45 C44 175.0(10) . . . . ?
C47 C52 C51 C50 3.7(17) . . . . ?
C47 C48 C49 C50 0.1(14) . . . . ?
C42 C41 C46 C47 -177.8(10) . . . . ?
C42 C41 C46 C45 -1.5(16) . . . . ?
C12 C11 C10 C9 -178.2(6) . . . . ?
C12 C11 C10 C15 3.4(12) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C51 C52 C47 C46 176.1(11) . . . . ?
C51 C52 C47 C48 -3.8(16) . . . . ?
C51 C50 C49 C48 -0.5(13) . . . . ?
C45 C46 C47 C52 -178.7(10) . . . . ?
C45 C46 C47 C48 1.2(16) . . . . ?
C45 C44 C43 C42 0.1(16) . . . . ?
C19 C18 C17 C16 -0.3(14) . . . . ?
C17 C16 C21 C8 -179.8(8) . . . . ?
C17 C16 C21 C20 -2.9(14) . . . . ?
C17 C16 C15 C10 177.7(8) . . . . ?
C17 C16 C15 C14 0.9(15) . . . . ?
C17 C18 C19 C20 -1.5(13) . . . . ?
C14 C15 C10 C9 -180.0(6) . . . . ?
C14 C15 C10 C11 -1.5(12) . . . . ?
C40A C39 C52A C47A -2(3) . . . . ?
C40A C39 C52A C51A -174(3) . . . . ?
C40A C41A C42A C43A -178.2(14) . . . . ?
C40A C41A C46A C45A -180(2) . . . . ?
C40A C41A C46A C47A -1(3) . . . . ?
C41A C42A C43A C44A -1(3) . . . . ?
C41A C46A C47A C48A 180(3) . . . . ?
C41A C46A C47A C52A 3(5) . . . . ?
C42A C41A C46A C45A -1(3) . . . . ?
C42A C41A C46A C47A 177(2) . . . . ?
C42A C43A C44A C45A -5(5) . . . . ?
C43A C44A C45A C46A 8(5) . . . . ?
C44A C45A C46A C41A -5(4) . . . . ?
C44A C45A C46A C47A 177(3) . . . . ?
C45A C46A C47A C48A -2(5) . . . . ?
C45A C46A C47A C52A -179(3) . . . . ?
C46A C41A C42A C43A 3(2) . . . . ?
C46A C47A C48A C49A -172(3) . . . . ?
C46A C47A C52A C39 -1(4) . . . . ?
C46A C47A C52A C51A 170(3) . . . . ?
C47A C48A C49A C50A -2(4) . . . . ?
C48A C47A C52A C39 -178(3) . . . . ?
C48A C47A C52A C51A -7(4) . . . . ?
C48A C49A C50A C51A -2(3) . . . . ?
C49A C50A C51A C52A 0(4) . . . . ?
C50A C51A C52A C39 174(2) . . . . ?
C50A C51A C52A C47A 4(4) . . . . ?
C52A C39 C40A C41A 5(4) . . . . ?
C52A C47A C48A C49A 5(4) . . . . ?
C21A C8 C9A C10A 0(2) . . . . ?
C21A C20A C19A C18A 1(3) . . . . ?
C21A C16A C15A C14A -177(2) . . . . ?
C21A C16A C15A C10A 1(3) . . . . ?
C20A C21A C16A C17A -6(3) . . . . ?
C20A C21A C16A C15A 175(2) . . . . ?
C20A C19A C18A C17A -6(4) . . . . ?
C19A C18A C17A C16A 5(4) . . . . ?
C18A C17A C16A C21A 1(3) . . . . ?
C18A C17A C16A C15A -180(2) . . . . ?
C17A C16A C15A C14A 4(4) . . . . ?
C17A C16A C15A C10A -177(2) . . . . ?
C16A C21A C20A C19A 5(3) . . . . ?
C16A C15A C14A C13A -179(2) . . . . ?
C16A C15A C10A C11A 178.5(15) . . . . ?
C16A C15A C10A C9A -2(3) . . . . ?
C15A C14A C13A C12A -1(3) . . . . ?
C15A C10A C9A C8 0.9(16) . . . . ?
C14A C15A C10A C11A -3(3) . . . . ?
C14A C15A C10A C9A 176.4(15) . . . . ?
C14A C13A C12A C11A -2(4) . . . . ?
C13A C12A C11A C10A 2(2) . . . . ?
C12A C11A C10A C15A 1.0(16) . . . . ?
C12A C11A C10A C9A -178.6(11) . . . . ?
C11A C10A C9A C8 -179.4(12) . . . . ?
C10A C15A C14A C13A 3(3) . . . . ?
C9A C8 C21A C20A -175.9(17) . . . . ?
C9A C8 C21A C16A -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
