# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_dmwmsv6-103_sq
_database_code_depnum_ccdc_archive 'CCDC 2107397'
loop_
_audit_author_name
_audit_author_address
'Michael Ward'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_refine_special_details          
;Rigid bond and similarity restraints were applied to the anisotropic and isotropic displacement parameters of all atoms in the structure (RIGU and SIMU). All other non-hydrogen atoms in the structure were refined with anisotropic displacement parameters. All hydrogen atoms were geometrically placed and refined with riding model

 

The occupancy of cage encapsulated 5-nitrobenzisoxazole residue was refined to a values of 0.57(1). Both rings and the nitro motif of the bound 5-nitrobenzisoxazole were individually restrained to be coplanar by restraining the volume of the polyhedron with the atoms as corners to be zero (FLAT).

Tetrafluoroborate residue B11, B21, B31, B31A, B61, B61A, B91A, B81A, B81 and B91 were modelled with fixed occupancy of 0.75, 0.75, 0.5, 0.5, 0.33, 0.33, 0.5, 0.25, 0.25, and 0.75 respectively. Tetrafluoroborate residues B71 [0.25(1)] and B51 [0.35(1)] were found to have positional disorder with Cl71 [0.75(1)] and Cl52 [0.15(1)] were restrained to sum to unity of 1 and 0.5 respectively; refined to occupancy values in square brackets. A constraint linking thermal parameters (EADP) was applied to atoms that shared the same position, B71:Cl71 and B51:Cl52.

The geometries of methylene-pyrazolyly-pyridine and naphthyl moieities were restrained to have similar geometries (SAME). The geometries of all tetrafluoroborate residues were restrained to have similar geometries(SAME).

Disordered solvent molecules could not be sensibly modelled, so the structure  was treated with PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194-201). A total of 2859 electrons were accounted from the P1 cell in this, equating to 3.1 tetrafluoroborate anions and 31 methanol molecules per asymmetric unit, which have been included in the unit cell contents and calculation of derived parameters.,SQUEEZE
;
_exptl_crystal_preparation       
'Crystal was soaked in a solution of 5-nitrobenzisoxazole in methanolic mother liquor from the solvothermal crystals growth for 24 hours. Crystals were transferred to Fomblin oil before a crystal was mounted on a MiteGen Microloop and flash frozen under liquid nitrogen for storage.'
_audit_creation_date             2019-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C336 H264 Co8 N72, 1.12(C7 H4 N2 O3), 9.55(B F4), 1.78(Cl), B1.5 F3.75'
_chemical_formula_sum            
'C374.84 H392.48 B14.20 Cl1.80 Co8 F56.80 N74.24 O34.36'
_chemical_formula_weight         8255.24
_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 0.0032 0.0015 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3538 0.9121 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

loop_
_symmetry_equiv_pos_as_xyz
-x,y,-z+1/2

_cell_length_a                   33.12481(19)
_cell_length_b                   30.0412(2)
_cell_length_c                   40.1650(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 95.9731(6)
_cell_angle_gamma                90.0
_cell_volume                     39751.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73306
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.0463175059
_cell_measurement_theta_min      0.499937542969
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.96489600684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.065: AIMLESS, version 0.7.3 : 15/08/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             17060
_exptl_crystal_recrystallization_method 
'slow cooling from solvothermal synthesis followed by soaking in solution of NBI guest'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            342014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.947
_diffrn_reflns_theta_min         0.986
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31637
_reflns_number_total             63327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.12.1-g84e9f68aa-release'
_computing_data_collection       ?
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.12.1-g84e9f68aa-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.757-g89e4ddb2-dials-1.12 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.100
_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     2523
_refine_ls_number_reflns         63327
_refine_ls_number_restraints     6797
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.3254
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained planarity
 N32G, C24G, C25G, C26G, C21G, C22G, C23G
 with sigma of 0.1
 C21G, O11G, N12G, C13G, C22G
 with sigma of 0.1
 O31G, N32G, O33G, C24G, C25G, C23G
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(B71) = Uanis(Cl71)
4. Rigid body (RIGU) restrains
 F84A, B81A, F82A, F83A, F85A, B81, F82, F83, F84, F85
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31A, C32A, C33A, C34A, C35A, C36A}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N41A, N42A, C43A, C44A, C45A}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11B, C12B, C13B, C14B, C15B, C16B}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31B, C32B, C33B, C34B, C35B, C36B}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N41B, N42B, C43B, C44B, C45B}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51B, C52B, C53B, C54B, C55B, C56B, C61B, C62B, C63B, C64B}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11C, C12C, C13C, C14C, C15C, C16C}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N21C, N22C, C23C, C24C, C25C}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31C, C32C, C33C, C34C, C35C, C36C}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N41C, N42C, C43C, C44C, C45C}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51C, C52C, C53C, C54C, C55C, C56C, C61C, C62C, C63C, C64C}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11D, C12D, C13D, C14D, C15D, C16D}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N21D, N22D, C23D, C24D, C25D}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31D, C32D, C33D, C34D, C35D, C36D}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N41D, N42D, C43D, C44D, C45D}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51D, C52D, C53D, C54D, C55D, C56D, C61D, C62D, C63D, C64D}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11E, C12E, C13E, C14E, C15E, C16E}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N21E, N22E, C23E, C24E, C25E}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31E, C32E, C33E, C34E, C35E, C36E}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N41E, N42E, C43E, C44E, C45E}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51E, C52E, C53E, C54E, C55E, C56E, C61E, C62E, C63E, C64E}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11F, C12F, C13F, C14F, C15F, C16F}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N21F, N22F, C23F, C24F, C25F}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31F, C32F, C33F, C34F, C35F, C36F}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N41F, N42F, C43F, C44F, C45F}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51F, C52F, C53F, C54F, C55F, C56F, C61F, C62F, C63F, C64F}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B21, F22, F23, F24, F25}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B31, F32, F33, F34, F35}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B31A, F32A, F33A, F34A, F35A}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B51, F52, F53, F54, F55}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B61, F62, F63, F64, F65}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B61A, F62A, F63A, F64A, F65A}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B71, F72, F73, F74, F75}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B91A, F95A, F92A, F94A, F93A}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B81A, F82A, F83A, F84A, F85A}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B81, F82, F83, F84, F85}
{B11, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B91, F92, F93, F94}
6. Others
 Sof(Cl71)=1-FVAR(1)
 Sof(B71)=Sof(F72)=Sof(F73)=Sof(F74)=Sof(F75)=FVAR(1)
 Sof(O33G)=Sof(O31G)=Sof(O11G)=Sof(C21G)=Sof(N32G)=Sof(C25G)=Sof(H25G)=
 Sof(C13G)=Sof(H13G)=Sof(N12G)=Sof(C24G)=Sof(C22G)=Sof(C26G)=Sof(H26M)=
 Sof(C23G)=Sof(H23G)=FVAR(2)
 Sof(Cl52)=0.5*(1-FVAR(4))
 Sof(B51)=Sof(F52)=Sof(F53)=Sof(F54)=Sof(F55)=0.5*FVAR(4)
 Fixed Sof: B11(0.75) F12(0.75) F13(0.75) F14(0.75) F15(0.75) B21(0.75)
 F22(0.75) F23(0.75) F24(0.75) F25(0.75) B31(0.5) F32(0.5) F33(0.5) F34(0.5)
 F35(0.5) B31A(0.5) F32A(0.5) F33A(0.5) F34A(0.5) F35A(0.5) B61(0.33333)
 F62(0.33333) F63(0.33333) F64(0.33333) F65(0.33333) B61A(0.33333)
 F62A(0.33333) F63A(0.33333) F64A(0.33333) F65A(0.33333) B91A(0.5) F95A(0.5)
 F92A(0.5) F94A(0.5) F93A(0.5) B81A(0.25) F82A(0.25) F83A(0.25) F84A(0.25)
 F85A(0.25) B81(0.25) F82(0.25) F83(0.25) F84(0.25) F85(0.25) B91(0.75)
 F92(0.75) F93(0.375) F94(0.75)
7.a Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C46A(H46A,H46B), C26B(H26C,H26D), C46B(H46C,H46D), C26C(H26E,
 H26F), C46C(H46E,H46F), C26D(H26G,H26H), C46D(H46G,H46H), C26E(H26I,H26J),
 C46E(H46I,H46J), C26F(H26K,H26L), C46F(H46K,H46L)
7.b Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C23A(H23A), C24A(H24A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C43A(H43A), C44A(H44A),
 C52A(H52A), C53A(H53A), C54A(H54A), C61A(H61A), C62A(H62A), C63A(H63A),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C43B(H43B), C44B(H44B),
 C52B(H52B), C53B(H53B), C54B(H54B), C61B(H61B), C62B(H62B), C63B(H63B),
 C13C(H13C), C14C(H14C), C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C),
 C33C(H33C), C34C(H34C), C35C(H35C), C36C(H36C), C43C(H43C), C44C(H44C),
 C52C(H52C), C53C(H53C), C54C(H54C), C61C(H61C), C62C(H62C), C63C(H63C),
 C13D(H13D), C14D(H14D), C15D(H15D), C16D(H16D), C23D(H23D), C24D(H24D),
 C33D(H33D), C34D(H34D), C35D(H35D), C36D(H36D), C43D(H43D), C44D(H44D),
 C52D(H52D), C53D(H53D), C54D(H54D), C61D(H61D), C62D(H62D), C63D(H63D),
 C13E(H13E), C14E(H14E), C15E(H15E), C16E(H16E), C23E(H23E), C24E(H24E),
 C33E(H33E), C34E(H34E), C35E(H35E), C36E(H36E), C43E(H43E), C44E(H44E),
 C52E(H52E), C53E(H53E), C54E(H54E), C61E(H61E), C62E(H62E), C63E(H63E),
 C13F(H13F), C14F(H14F), C15F(H15F), C16F(H16F), C23F(H23F), C24F(H24F),
 C33F(H33F), C34F(H34F), C35F(H35F), C36F(H36F), C43F(H43F), C44F(H44F),
 C52F(H52F), C53F(H53F), C54F(H54F), C61F(H61F), C62F(H62F), C63F(H63F),
 C25G(H25G), C13G(H13G), C26G(H26M), C23G(H23G)
;
_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 1.35465(2) 0.71574(2) 0.77723(2) 0.06134(12) Uani 1 1 d . U . . .
Co2 Co 1.09738(2) 0.51600(2) 0.86435(2) 0.06104(12) Uani 1 1 d . U . . .
Co3 Co 1.26773(2) 0.45501(2) 1.11603(2) 0.06658(13) Uani 1 1 d . U . . .
Co4 Co 1.51001(2) 0.66069(2) 1.03326(2) 0.06181(12) Uani 1 1 d . U . . .
N11A N 1.39416(8) 0.75594(9) 0.80999(6) 0.0647(6) Uani 1 1 d D U . . .
C12A C 1.37836(9) 0.77178(10) 0.83726(8) 0.0617(7) Uani 1 1 d D U . . .
C13A C 1.39998(10) 0.79832(11) 0.86083(8) 0.0694(8) Uani 1 1 d D U . . .
H13A H 1.388153 0.808646 0.879374 0.083 Uiso 1 1 calc R . . . .
C14A C 1.43968(11) 0.80928(13) 0.85631(9) 0.0808(10) Uani 1 1 d D U . . .
H14A H 1.455246 0.826305 0.872170 0.097 Uiso 1 1 calc R . . . .
C15A C 1.45572(11) 0.79464(14) 0.82808(9) 0.0807(10) Uani 1 1 d D U . . .
H15A H 1.482019 0.802346 0.824207 0.097 Uiso 1 1 calc R . . . .
C16A C 1.43202(10) 0.76811(13) 0.80541(9) 0.0735(9) Uani 1 1 d D U . . .
H16A H 1.442941 0.758431 0.786257 0.088 Uiso 1 1 calc R . . . .
N21A N 1.31557(7) 0.73641(8) 0.81520(6) 0.0585(5) Uani 1 1 d D U . . .
N22A N 1.27674(7) 0.73358(8) 0.82372(6) 0.0602(6) Uani 1 1 d D U . . .
C23A C 1.27346(10) 0.75500(11) 0.85283(8) 0.0681(8) Uani 1 1 d D U . . .
H23A H 1.250016 0.757176 0.863621 0.082 Uiso 1 1 calc R . . . .
C24A C 1.31014(10) 0.77287(11) 0.86376(8) 0.0688(8) Uani 1 1 d D U . . .
H24A H 1.316795 0.789674 0.882998 0.083 Uiso 1 1 calc R . . . .
C25A C 1.33578(9) 0.76045(10) 0.83969(7) 0.0586(6) Uani 1 1 d D U . . .
C26A C 1.24541(9) 0.70654(10) 0.80529(8) 0.0619(7) Uani 1 1 d . U . . .
H26A H 1.248639 0.707960 0.781591 0.074 Uiso 1 1 calc R . . . .
H26B H 1.218957 0.718685 0.808497 0.074 Uiso 1 1 calc R . . . .
N31A N 1.04525(8) 0.47583(10) 0.84445(8) 0.0750(8) Uani 1 1 d D U . . .
C32A C 1.05135(10) 0.45119(12) 0.81760(10) 0.0758(9) Uani 1 1 d D U . . .
C33A C 1.02232(12) 0.42147(17) 0.80323(13) 0.1074(16) Uani 1 1 d D U . . .
H33A H 1.026983 0.405092 0.784353 0.129 Uiso 1 1 calc R . . . .
C34A C 0.98674(13) 0.41689(17) 0.81749(14) 0.1127(16) Uani 1 1 d D U . . .
H34A H 0.967381 0.396413 0.808801 0.135 Uiso 1 1 calc R . . . .
C35A C 0.97955(12) 0.44270(19) 0.84484(14) 0.1151(17) Uani 1 1 d D U . . .
H35A H 0.955334 0.440486 0.854533 0.138 Uiso 1 1 calc R . . . .
C36A C 1.00995(11) 0.47207(15) 0.85725(11) 0.0916(12) Uani 1 1 d D U . . .
H36A H 1.005363 0.489950 0.875376 0.110 Uiso 1 1 calc R . . . .
N41A N 1.11762(8) 0.48461(9) 0.82069(7) 0.0649(6) Uani 1 1 d D U . . .
N42A N 1.15209(8) 0.47985(9) 0.80543(7) 0.0642(6) Uani 1 1 d D U . . .
C43A C 1.14697(11) 0.44817(11) 0.78135(9) 0.0707(8) Uani 1 1 d D U . . .
H43A H 1.166380 0.439311 0.767565 0.085 Uiso 1 1 calc R . . . .
C44A C 1.10905(10) 0.43161(11) 0.78071(9) 0.0708(8) Uani 1 1 d D U . . .
H44A H 1.097267 0.409335 0.766854 0.085 Uiso 1 1 calc R . . . .
C45A C 1.09131(9) 0.45528(11) 0.80544(9) 0.0677(8) Uani 1 1 d D U . . .
C46A C 1.18755(9) 0.50674(10) 0.81526(9) 0.0650(7) Uani 1 1 d . U . . .
H46A H 1.211050 0.492216 0.807606 0.078 Uiso 1 1 calc R . . . .
H46B H 1.191633 0.507853 0.839517 0.078 Uiso 1 1 calc R . . . .
C51A C 1.24722(8) 0.65827(10) 0.81651(8) 0.0595(6) Uani 1 1 d D U . . .
C52A C 1.27778(9) 0.64299(11) 0.83895(8) 0.0647(7) Uani 1 1 d D U . . .
H52A H 1.297730 0.662727 0.847764 0.078 Uiso 1 1 calc R . . . .
C53A C 1.27991(9) 0.59873(11) 0.84902(9) 0.0702(8) Uani 1 1 d D U . . .
H53A H 1.301173 0.589199 0.864307 0.084 Uiso 1 1 calc R . . . .
C54A C 1.25050(9) 0.56882(11) 0.83636(9) 0.0700(8) Uani 1 1 d D U . . .
H54A H 1.252506 0.539087 0.842759 0.084 Uiso 1 1 calc R . . . .
C55A C 1.21734(8) 0.58305(10) 0.81372(8) 0.0596(6) Uani 1 1 d D U . . .
C56A C 1.21596(8) 0.62861(10) 0.80337(7) 0.0591(6) Uani 1 1 d D U . . .
C61A C 1.18327(9) 0.64252(10) 0.78044(8) 0.0613(7) Uani 1 1 d D U . . .
H61A H 1.182011 0.671908 0.773119 0.074 Uiso 1 1 calc R . . . .
C62A C 1.15323(9) 0.61317(11) 0.76877(8) 0.0665(7) Uani 1 1 d D U . . .
H62A H 1.132021 0.622690 0.753428 0.080 Uiso 1 1 calc R . . . .
C63A C 1.15447(9) 0.56881(11) 0.77998(8) 0.0640(7) Uani 1 1 d D U . . .
H63A H 1.133767 0.549355 0.772208 0.077 Uiso 1 1 calc R . . . .
C64A C 1.18548(9) 0.55392(10) 0.80199(8) 0.0606(7) Uani 1 1 d D U . . .
N11B N 1.07864(8) 0.57443(9) 0.83750(7) 0.0701(7) Uani 1 1 d D U . . .
C12B C 1.10191(11) 0.61095(11) 0.84441(8) 0.0701(8) Uani 1 1 d D U . . .
C13B C 1.09143(15) 0.65179(13) 0.83029(10) 0.0889(11) Uani 1 1 d D U . . .
H13B H 1.107259 0.676908 0.835473 0.107 Uiso 1 1 calc R . . . .
C14B C 1.05629(16) 0.65408(17) 0.80798(12) 0.1048(14) Uani 1 1 d D U . . .
H14B H 1.048587 0.681162 0.798056 0.126 Uiso 1 1 calc R . . . .
C15B C 1.03329(16) 0.61765(17) 0.80057(11) 0.1006(12) Uani 1 1 d D U . . .
H15B H 1.010038 0.619365 0.785510 0.121 Uiso 1 1 calc R . . . .
C16B C 1.04487(12) 0.57779(15) 0.81574(10) 0.0872(10) Uani 1 1 d D U . . .
H16B H 1.029021 0.552608 0.810848 0.105 Uiso 1 1 calc R . . . .
N21B N 1.14656(8) 0.56224(9) 0.87860(6) 0.0625(6) Uani 1 1 d . U . . .
N22B N 1.18334(8) 0.56536(10) 0.89676(7) 0.0698(7) Uani 1 1 d . U . . .
C23B C 1.19755(12) 0.60734(13) 0.89635(9) 0.0774(9) Uani 1 1 d . U . . .
H23B H 1.222181 0.617155 0.907068 0.093 Uiso 1 1 calc R . . . .
C24B C 1.16986(12) 0.63310(13) 0.87759(9) 0.0779(9) Uani 1 1 d . U . . .
H24B H 1.171518 0.663369 0.873070 0.093 Uiso 1 1 calc R . . . .
C25B C 1.13854(11) 0.60384(10) 0.86675(8) 0.0659(7) Uani 1 1 d . U . . .
C26B C 1.20142(10) 0.52866(13) 0.91641(9) 0.0725(8) Uani 1 1 d . U . . .
H26C H 1.230659 0.532464 0.919255 0.087 Uiso 1 1 calc R . . . .
H26D H 1.195540 0.501104 0.904284 0.087 Uiso 1 1 calc R . . . .
N31B N 1.29254(9) 0.39273(10) 1.13664(7) 0.0751(7) Uani 1 1 d D U . . .
C32B C 1.27100(12) 0.35614(13) 1.12668(10) 0.0833(10) Uani 1 1 d D U . . .
C33B C 1.28470(15) 0.31320(14) 1.13495(12) 0.1007(13) Uani 1 1 d D U . . .
H33B H 1.269540 0.288313 1.127738 0.121 Uiso 1 1 calc R . . . .
C34B C 1.32190(15) 0.30890(16) 1.15440(12) 0.1033(13) Uani 1 1 d D U . . .
H34B H 1.332008 0.280795 1.160336 0.124 Uiso 1 1 calc R . . . .
C35B C 1.34315(13) 0.34551(15) 1.16456(11) 0.0901(11) Uani 1 1 d D U . . .
H35B H 1.368080 0.342864 1.177372 0.108 Uiso 1 1 calc R . . . .
C36B C 1.32778(12) 0.38658(14) 1.15589(10) 0.0825(10) Uani 1 1 d D U . . .
H36B H 1.342429 0.411540 1.163710 0.099 Uiso 1 1 calc R . . . .
N41B N 1.22637(9) 0.40584(10) 1.09419(7) 0.0728(7) Uani 1 1 d D U . . .
N42B N 1.18985(9) 0.40440(11) 1.07586(8) 0.0816(8) Uani 1 1 d D U . . .
C43B C 1.17396(15) 0.36352(16) 1.07577(14) 0.1118(16) Uani 1 1 d D U . . .
H43B H 1.148950 0.354995 1.064989 0.134 Uiso 1 1 calc R . . . .
C44B C 1.20091(16) 0.33627(17) 1.09433(14) 0.1179(18) Uani 1 1 d D U . . .
H44B H 1.198102 0.306077 1.098647 0.142 Uiso 1 1 calc R . . . .
C45B C 1.23371(12) 0.36415(13) 1.10537(10) 0.0849(10) Uani 1 1 d D U . . .
C46B C 1.17489(11) 0.44258(13) 1.05636(10) 0.0770(9) Uani 1 1 d . U . . .
H46C H 1.180724 0.469363 1.069466 0.092 Uiso 1 1 calc R . . . .
H46D H 1.145654 0.440194 1.051639 0.092 Uiso 1 1 calc R . . . .
C51B C 1.18599(9) 0.52507(11) 0.95086(8) 0.0656(7) Uani 1 1 d D U . . .
C52B C 1.16049(11) 0.55626(12) 0.96112(9) 0.0720(8) Uani 1 1 d D U . . .
H52B H 1.153450 0.580659 0.947481 0.086 Uiso 1 1 calc R . . . .
C53B C 1.14450(11) 0.55234(12) 0.99207(9) 0.0750(9) Uani 1 1 d D U . . .
H53B H 1.126781 0.573898 0.998610 0.090 Uiso 1 1 calc R . . . .
C54B C 1.15478(10) 0.51737(11) 1.01236(9) 0.0697(8) Uani 1 1 d D U . . .
H54B H 1.143906 0.514982 1.032721 0.084 Uiso 1 1 calc R . . . .
C55B C 1.18223(9) 0.48390(10) 1.00288(8) 0.0642(7) Uani 1 1 d D U . . .
C56B C 1.19873(9) 0.48870(11) 0.97165(8) 0.0647(7) Uani 1 1 d D U . . .
C61B C 1.22707(10) 0.45653(13) 0.96266(9) 0.0748(9) Uani 1 1 d D U . . .
H61B H 1.238679 0.459484 0.942666 0.090 Uiso 1 1 calc R . . . .
C62B C 1.23730(12) 0.42135(15) 0.98321(10) 0.0864(10) Uani 1 1 d D U . . .
H62B H 1.255780 0.400362 0.977057 0.104 Uiso 1 1 calc R . . . .
C63B C 1.22044(12) 0.41642(14) 1.01330(10) 0.0822(10) Uani 1 1 d D U . . .
H63B H 1.227655 0.391862 1.026713 0.099 Uiso 1 1 calc R . . . .
C64B C 1.19346(10) 0.44675(12) 1.02379(9) 0.0744(8) Uani 1 1 d D U . . .
N11C N 1.22958(8) 0.46570(10) 1.15535(7) 0.0679(6) Uani 1 1 d D U . . .
C12C C 1.24622(10) 0.48949(11) 1.18150(9) 0.0705(8) Uani 1 1 d D U . . .
C13C C 1.22425(12) 0.50232(13) 1.20761(9) 0.0795(9) Uani 1 1 d D U . . .
H13C H 1.236343 0.519175 1.225343 0.095 Uiso 1 1 calc R . . . .
C14C C 1.18465(11) 0.48968(13) 1.20664(10) 0.0809(9) Uani 1 1 d D U . . .
H14C H 1.169385 0.498115 1.223755 0.097 Uiso 1 1 calc R . . . .
C15C C 1.16708(11) 0.46429(13) 1.18023(9) 0.0788(9) Uani 1 1 d D U . . .
H15C H 1.140266 0.454846 1.179463 0.095 Uiso 1 1 calc R . . . .
C16C C 1.19068(10) 0.45351(13) 1.15513(9) 0.0760(9) Uani 1 1 d D U . . .
H16C H 1.178995 0.436895 1.137099 0.091 Uiso 1 1 calc R . . . .
N21C N 1.30713(8) 0.48844(10) 1.15308(8) 0.0735(7) Uani 1 1 d D U . . .
N22C N 1.34673(9) 0.49912(12) 1.16033(8) 0.0847(8) Uani 1 1 d D U . . .
C23C C 1.35437(13) 0.51563(18) 1.19170(12) 0.1025(14) Uani 1 1 d D U . . .
H23C H 1.379542 0.524441 1.202013 0.123 Uiso 1 1 calc R . . . .
C24C C 1.31846(13) 0.51700(17) 1.20542(11) 0.0976(12) Uani 1 1 d D U . . .
H24C H 1.313996 0.527442 1.226527 0.117 Uiso 1 1 calc R . . . .
C25C C 1.28972(11) 0.49933(13) 1.18095(9) 0.0761(9) Uani 1 1 d D U . . .
C26C C 1.37541(11) 0.49504(15) 1.13521(10) 0.0845(10) Uani 1 1 d . U . . .
H26E H 1.370020 0.467596 1.122814 0.101 Uiso 1 1 calc R . . . .
H26F H 1.402764 0.493346 1.146403 0.101 Uiso 1 1 calc R . . . .
N31C N 1.54767(8) 0.66650(9) 0.99216(8) 0.0704(7) Uani 1 1 d D U . . .
C32C C 1.53391(9) 0.64568(11) 0.96357(9) 0.0676(7) Uani 1 1 d D U . . .
C33C C 1.55411(11) 0.64574(13) 0.93487(10) 0.0772(9) Uani 1 1 d D U . . .
H33C H 1.544565 0.629386 0.916020 0.093 Uiso 1 1 calc R . . . .
C34C C 1.58958(12) 0.67159(15) 0.93560(11) 0.0905(11) Uani 1 1 d D U . . .
H34C H 1.603857 0.673252 0.916887 0.109 Uiso 1 1 calc R . . . .
C35C C 1.60292(13) 0.69445(15) 0.96445(12) 0.0981(12) Uani 1 1 d D U . . .
H35C H 1.625918 0.712327 0.965221 0.118 Uiso 1 1 calc R . . . .
C36C C 1.58184(11) 0.69053(13) 0.99208(11) 0.0833(10) Uani 1 1 d D U . . .
H36C H 1.591737 0.705220 1.011619 0.100 Uiso 1 1 calc R . . . .
N41C N 1.47476(7) 0.62975(9) 0.99111(7) 0.0619(6) Uani 1 1 d D U . . .
N42C N 1.43854(7) 0.60928(9) 0.98387(7) 0.0624(6) Uani 1 1 d D U . . .
C43C C 1.43627(10) 0.59084(11) 0.95322(8) 0.0688(8) Uani 1 1 d D U . . .
H43C H 1.414147 0.575254 0.942896 0.083 Uiso 1 1 calc R . . . .
C44C C 1.47118(10) 0.59864(11) 0.93997(8) 0.0689(8) Uani 1 1 d D U . . .
H44C H 1.478269 0.589473 0.919242 0.083 Uiso 1 1 calc R . . . .
C45C C 1.49459(9) 0.62371(10) 0.96439(8) 0.0614(7) Uani 1 1 d D U . . .
C46C C 1.40877(9) 0.60721(11) 1.00798(9) 0.0658(7) Uani 1 1 d . U . . .
H46E H 1.381860 0.606005 0.995904 0.079 Uiso 1 1 calc R . . . .
H46F H 1.410505 0.634360 1.021115 0.079 Uiso 1 1 calc R . . . .
C51C C 1.37278(9) 0.53354(12) 1.11109(10) 0.0745(8) Uani 1 1 d D U . . .
C52C C 1.34924(10) 0.56969(12) 1.11622(10) 0.0772(9) Uani 1 1 d D U . . .
H52C H 1.335787 0.570798 1.135399 0.093 Uiso 1 1 calc R . . . .
C53C C 1.34471(10) 0.60510(12) 1.09355(10) 0.0758(9) Uani 1 1 d D U . . .
H53C H 1.328721 0.629471 1.097816 0.091 Uiso 1 1 calc R . . . .
C54C C 1.36394(9) 0.60363(11) 1.06513(9) 0.0702(8) Uani 1 1 d D U . . .
H54C H 1.359560 0.626216 1.049335 0.084 Uiso 1 1 calc R . . . .
C55C C 1.39030(8) 0.56839(11) 1.05944(8) 0.0647(7) Uani 1 1 d D U . . .
C56C C 1.39445(9) 0.53252(11) 1.08225(9) 0.0698(8) Uani 1 1 d D U . . .
C61C C 1.42159(9) 0.49692(11) 1.07636(10) 0.0720(8) Uani 1 1 d D U . . .
H61C H 1.424410 0.473048 1.091161 0.086 Uiso 1 1 calc R . . . .
C62C C 1.44300(10) 0.49754(12) 1.04977(10) 0.0735(8) Uani 1 1 d D U . . .
H62C H 1.460227 0.473938 1.046253 0.088 Uiso 1 1 calc R . . . .
C63C C 1.43967(9) 0.53396(11) 1.02680(9) 0.0706(8) Uani 1 1 d D U . . .
H63C H 1.455193 0.534208 1.008789 0.085 Uiso 1 1 calc R . . . .
C64C C 1.41378(8) 0.56854(10) 1.03112(8) 0.0631(7) Uani 1 1 d D U . . .
N11D N 1.55483(8) 0.69387(10) 1.06787(8) 0.0758(7) Uani 1 1 d D U . . .
C12D C 1.55357(10) 0.73926(13) 1.06571(10) 0.0777(9) Uani 1 1 d D U . . .
C13D C 1.58207(12) 0.76485(16) 1.08530(12) 0.0983(13) Uani 1 1 d D U . . .
H13D H 1.581031 0.795747 1.083990 0.118 Uiso 1 1 calc R . . . .
C14D C 1.61146(13) 0.74464(19) 1.10640(14) 0.1145(16) Uani 1 1 d D U . . .
H14D H 1.630855 0.761589 1.119129 0.137 Uiso 1 1 calc R . . . .
C15D C 1.61213(14) 0.6990(2) 1.10866(13) 0.1131(15) Uani 1 1 d D U . . .
H15D H 1.631559 0.684583 1.123181 0.136 Uiso 1 1 calc R . . . .
C16D C 1.58304(11) 0.67501(16) 1.08869(11) 0.0908(11) Uani 1 1 d D U . . .
H16D H 1.583547 0.644109 1.090108 0.109 Uiso 1 1 calc R . . . .
N21D N 1.49454(8) 0.72929(9) 1.02658(7) 0.0656(6) Uani 1 1 d D U . . .
N22D N 1.46780(8) 0.75601(9) 1.00819(7) 0.0678(6) Uani 1 1 d D U . . .
C23D C 1.47759(12) 0.79935(12) 1.01214(10) 0.0783(9) Uani 1 1 d D U . . .
H23D H 1.463799 0.823273 1.001574 0.094 Uiso 1 1 calc R . . . .
C24D C 1.51166(12) 0.80171(12) 1.03461(10) 0.0802(10) Uani 1 1 d D U . . .
H24D H 1.525299 0.827263 1.042536 0.096 Uiso 1 1 calc R . . . .
C25D C 1.52158(10) 0.75762(11) 1.04310(9) 0.0735(8) Uani 1 1 d D U . . .
C26D C 1.43550(10) 0.73750(11) 0.98459(9) 0.0675(7) Uani 1 1 d . U . . .
H26G H 1.412943 0.758243 0.982032 0.081 Uiso 1 1 calc R . . . .
H26H H 1.425856 0.710005 0.993643 0.081 Uiso 1 1 calc R . . . .
N31D N 1.31027(8) 0.67430(9) 0.74979(7) 0.0646(6) Uani 1 1 d D U . . .
C32D C 1.31106(9) 0.63082(11) 0.75803(8) 0.0669(7) Uani 1 1 d D U . . .
C33D C 1.28215(10) 0.60086(12) 0.74401(9) 0.0732(8) Uani 1 1 d D U . . .
H33D H 1.283604 0.570927 0.749913 0.088 Uiso 1 1 calc R . . . .
C34D C 1.25125(11) 0.61624(13) 0.72119(9) 0.0790(9) Uani 1 1 d D U . . .
H34D H 1.231175 0.596931 0.711950 0.095 Uiso 1 1 calc R . . . .
C35D C 1.25051(10) 0.66016(13) 0.71237(9) 0.0767(9) Uani 1 1 d D U . . .
H35D H 1.230174 0.671189 0.696849 0.092 Uiso 1 1 calc R . . . .
C36D C 1.28096(10) 0.68817(13) 0.72714(9) 0.0718(8) Uani 1 1 d D U . . .
H36D H 1.280671 0.717948 0.720780 0.086 Uiso 1 1 calc R . . . .
N41D N 1.36723(7) 0.65068(9) 0.79789(7) 0.0645(6) Uani 1 1 d D U . . .
N42D N 1.39686(8) 0.62925(10) 0.81770(7) 0.0709(7) Uani 1 1 d D U . . .
C43D C 1.39204(12) 0.58509(13) 0.81609(10) 0.0828(9) Uani 1 1 d D U . . .
H43D H 1.408507 0.564073 0.827838 0.099 Uiso 1 1 calc R . . . .
C44D C 1.35829(12) 0.57618(13) 0.79389(10) 0.0818(9) Uani 1 1 d D U . . .
H44D H 1.347386 0.548524 0.787622 0.098 Uiso 1 1 calc R . . . .
C45D C 1.34420(9) 0.61823(11) 0.78295(8) 0.0668(7) Uani 1 1 d D U . . .
C46D C 1.42663(10) 0.65358(13) 0.83934(9) 0.0715(8) Uani 1 1 d . U . . .
H46G H 1.433497 0.680741 0.828138 0.086 Uiso 1 1 calc R . . . .
H46H H 1.451113 0.635803 0.843218 0.086 Uiso 1 1 calc R . . . .
C51D C 1.44969(9) 0.72827(10) 0.95034(8) 0.0636(7) Uani 1 1 d D U . . .
C52D C 1.48608(10) 0.74361(11) 0.94210(9) 0.0678(8) Uani 1 1 d D U . . .
H52D H 1.502832 0.760013 0.957569 0.081 Uiso 1 1 calc R . . . .
C53D C 1.49844(10) 0.73468(12) 0.91019(9) 0.0737(8) Uani 1 1 d D U . . .
H53D H 1.522792 0.746339 0.904472 0.088 Uiso 1 1 calc R . . . .
C54D C 1.47536(9) 0.70944(12) 0.88786(9) 0.0692(8) Uani 1 1 d D U . . .
H54D H 1.484346 0.702956 0.867225 0.083 Uiso 1 1 calc R . . . .
C55D C 1.43725(9) 0.69268(11) 0.89581(8) 0.0628(7) Uani 1 1 d D U . . .
C56D C 1.42378(9) 0.70265(11) 0.92718(8) 0.0632(7) Uani 1 1 d D U . . .
C61D C 1.38553(9) 0.68618(12) 0.93466(9) 0.0685(8) Uani 1 1 d D U . . .
H61D H 1.375820 0.693696 0.954835 0.082 Uiso 1 1 calc R . . . .
C62D C 1.36298(10) 0.65946(13) 0.91248(9) 0.0755(9) Uani 1 1 d D U . . .
H62D H 1.338349 0.648258 0.917959 0.091 Uiso 1 1 calc R . . . .
C63D C 1.37633(9) 0.64871(12) 0.88174(9) 0.0717(8) Uani 1 1 d D U . . .
H63D H 1.360708 0.629928 0.867192 0.086 Uiso 1 1 calc R . . . .
C64D C 1.41213(9) 0.66533(11) 0.87252(8) 0.0663(7) Uani 1 1 d D U . . .
N11E N 1.40042(8) 0.70282(11) 0.74247(7) 0.0777(8) Uani 1 1 d D U . . .
C12E C 1.40068(11) 0.73236(15) 0.71723(9) 0.0839(10) Uani 1 1 d D U . . .
C13E C 1.42796(13) 0.72849(18) 0.69291(11) 0.1012(13) Uani 1 1 d D U . . .
H13E H 1.428676 0.749983 0.676317 0.121 Uiso 1 1 calc R . . . .
C14E C 1.45344(14) 0.6927(2) 0.69398(13) 0.1196(17) Uani 1 1 d D U . . .
H14E H 1.470683 0.688743 0.677366 0.144 Uiso 1 1 calc R . . . .
C15E C 1.45354(13) 0.6621(2) 0.72000(11) 0.1139(16) Uani 1 1 d D U . . .
H15E H 1.470876 0.637667 0.721488 0.137 Uiso 1 1 calc R . . . .
C16E C 1.42679(11) 0.66964(16) 0.74344(10) 0.0898(11) Uani 1 1 d D U . . .
H16E H 1.427310 0.649916 0.761326 0.108 Uiso 1 1 calc R . . . .
N21E N 1.34631(9) 0.76909(10) 0.74186(7) 0.0727(7) Uani 1 1 d D U . . .
N22E N 1.32078(10) 0.80344(11) 0.73471(7) 0.0788(8) Uani 1 1 d D U . . .
C23E C 1.32998(15) 0.82443(16) 0.70566(10) 0.0970(12) Uani 1 1 d D U . . .
H23E H 1.316845 0.849269 0.695875 0.116 Uiso 1 1 calc R . . . .
C24E C 1.36111(16) 0.80274(16) 0.69409(11) 0.1018(13) Uani 1 1 d D U . . .
H24E H 1.373436 0.809108 0.674865 0.122 Uiso 1 1 calc R . . . .
C25E C 1.37117(11) 0.76803(13) 0.71744(8) 0.0780(9) Uani 1 1 d D U . . .
C26E C 1.29298(11) 0.81878(13) 0.75758(10) 0.0796(9) Uani 1 1 d . U . . .
H26I H 1.282295 0.793294 0.768632 0.096 Uiso 1 1 calc R . . . .
H26J H 1.270359 0.833789 0.745015 0.096 Uiso 1 1 calc R . . . .
N31E N 1.19696(8) 1.04820(10) 0.92593(7) 0.0735(7) Uani 1 1 d D U . . .
C32E C 1.20309(9) 1.01359(11) 0.94751(8) 0.0656(7) Uani 1 1 d D U . . .
C33E C 1.18476(11) 1.01177(13) 0.97717(9) 0.0783(9) Uani 1 1 d D U . . .
H33E H 1.188781 0.987506 0.991516 0.094 Uiso 1 1 calc R . . . .
C34E C 1.16053(12) 1.04684(15) 0.98469(10) 0.0876(11) Uani 1 1 d D U . . .
H34E H 1.147649 1.046274 1.004187 0.105 Uiso 1 1 calc R . . . .
C35E C 1.15543(13) 1.08227(16) 0.96367(11) 0.0927(11) Uani 1 1 d D U . . .
H35E H 1.139600 1.106404 0.968765 0.111 Uiso 1 1 calc R . . . .
C36E C 1.17428(12) 1.08168(14) 0.93450(11) 0.0884(11) Uani 1 1 d D U . . .
H36E H 1.170820 1.106058 0.920216 0.106 Uiso 1 1 calc R . . . .
N41E N 1.25210(8) 0.98562(9) 0.91226(7) 0.0652(6) Uani 1 1 d D U . . .
N42E N 1.27795(8) 0.95022(9) 0.91264(8) 0.0725(7) Uani 1 1 d D U . . .
C43E C 1.27322(11) 0.92310(12) 0.93886(10) 0.0766(9) Uani 1 1 d D U . . .
H43E H 1.287335 0.896814 0.944031 0.092 Uiso 1 1 calc R . . . .
C44E C 1.24413(11) 0.94110(12) 0.95634(9) 0.0769(9) Uani 1 1 d D U . . .
H44E H 1.234479 0.929751 0.975548 0.092 Uiso 1 1 calc R . . . .
C45E C 1.23183(9) 0.98014(11) 0.93939(8) 0.0661(7) Uani 1 1 d D U . . .
C46E C 1.30381(10) 0.94154(12) 0.88653(9) 0.0716(8) Uani 1 1 d . U . . .
H46I H 1.328901 0.928143 0.896387 0.086 Uiso 1 1 calc R . . . .
H46J H 1.310556 0.969557 0.876450 0.086 Uiso 1 1 calc R . . . .
C51E C 1.31275(10) 0.85022(11) 0.78378(8) 0.0666(7) Uani 1 1 d D U . . .
C52E C 1.35257(10) 0.86307(12) 0.78356(9) 0.0718(8) Uani 1 1 d D U . . .
H52E H 1.367838 0.852194 0.767170 0.086 Uiso 1 1 calc R . . . .
C53E C 1.37020(10) 0.89249(12) 0.80792(9) 0.0746(8) Uani 1 1 d D U . . .
H53E H 1.397123 0.901048 0.807493 0.089 Uiso 1 1 calc R . . . .
C54E C 1.34832(9) 0.90890(11) 0.83247(9) 0.0673(7) Uani 1 1 d D U . . .
H54E H 1.360410 0.928659 0.848321 0.081 Uiso 1 1 calc R . . . .
C55E C 1.30738(8) 0.89580(10) 0.83369(8) 0.0630(7) Uani 1 1 d D U . . .
C56E C 1.28962(9) 0.86625(10) 0.80891(9) 0.0670(7) Uani 1 1 d D U . . .
C61E C 1.24810(10) 0.85312(12) 0.81017(10) 0.0761(9) Uani 1 1 d D U . . .
H61E H 1.235822 0.833948 0.793982 0.091 Uiso 1 1 calc R . . . .
C62E C 1.22673(10) 0.86843(13) 0.83470(11) 0.0833(10) Uani 1 1 d D U . . .
H62E H 1.199729 0.860066 0.834941 0.100 Uiso 1 1 calc R . . . .
C63E C 1.24479(10) 0.89691(12) 0.85994(10) 0.0786(9) Uani 1 1 d D U . . .
H63E H 1.229949 0.906281 0.877069 0.094 Uiso 1 1 calc R . . . .
C64E C 1.28412(9) 0.91081(11) 0.85930(9) 0.0680(8) Uani 1 1 d D U . . .
N11F N 1.11850(8) 0.46167(9) 0.89535(8) 0.0707(7) Uani 1 1 d D U . . .
C12F C 1.10339(10) 0.45941(11) 0.92544(9) 0.0733(8) Uani 1 1 d D U . . .
C13F C 1.11369(12) 0.42549(14) 0.94846(11) 0.0911(11) Uani 1 1 d D U . . .
H13F H 1.103208 0.424820 0.969050 0.109 Uiso 1 1 calc R . . . .
C14F C 1.14040(13) 0.39243(14) 0.93950(13) 0.0982(13) Uani 1 1 d D U . . .
H14F H 1.148078 0.369382 0.954273 0.118 Uiso 1 1 calc R . . . .
C15F C 1.15500(13) 0.39417(13) 0.90919(12) 0.0931(11) Uani 1 1 d D U . . .
H15F H 1.172243 0.371955 0.902924 0.112 Uiso 1 1 calc R . . . .
C16F C 1.14403(10) 0.42958(12) 0.88734(11) 0.0781(9) Uani 1 1 d D U . . .
H16F H 1.154670 0.430867 0.866833 0.094 Uiso 1 1 calc R . . . .
N21F N 1.06711(8) 0.52634(9) 0.90890(7) 0.0664(6) Uani 1 1 d D U . . .
N22F N 1.03677(9) 0.55081(10) 0.91993(8) 0.0784(8) Uani 1 1 d D U . . .
C23F C 1.02615(13) 0.53480(14) 0.94909(10) 0.0882(11) Uani 1 1 d D U . . .
H23F H 1.006511 0.546699 0.961448 0.106 Uiso 1 1 calc R . . . .
C24F C 1.04929(13) 0.49799(14) 0.95734(10) 0.0882(11) Uani 1 1 d D U . . .
H24F H 1.048516 0.479840 0.976023 0.106 Uiso 1 1 calc R . . . .
C25F C 1.07440(11) 0.49351(12) 0.93162(9) 0.0733(8) Uani 1 1 d D U . . .
C26F C 1.02241(10) 0.59216(12) 0.90328(9) 0.0735(8) Uani 1 1 d . U . . .
H26K H 0.994637 0.597600 0.907810 0.088 Uiso 1 1 calc R . . . .
H26L H 1.022490 0.588621 0.879280 0.088 Uiso 1 1 calc R . . . .
N31F N 0.96816(8) 0.90401(9) 0.95039(7) 0.0675(6) Uani 1 1 d D U . . .
C32F C 0.98214(9) 0.91992(10) 0.92251(8) 0.0640(7) Uani 1 1 d D U . . .
C33F C 0.96769(10) 0.95912(12) 0.90704(10) 0.0742(8) Uani 1 1 d D U . . .
H33F H 0.977270 0.968846 0.887335 0.089 Uiso 1 1 calc R . . . .
C34F C 0.93877(11) 0.98313(13) 0.92176(10) 0.0790(9) Uani 1 1 d D U . . .
H34F H 0.929003 1.009733 0.912199 0.095 Uiso 1 1 calc R . . . .
C35F C 0.92456(12) 0.96796(13) 0.95020(10) 0.0839(10) Uani 1 1 d D U . . .
H35F H 0.904782 0.983776 0.960043 0.101 Uiso 1 1 calc R . . . .
C36F C 0.94018(10) 0.92799(12) 0.96455(10) 0.0744(8) Uani 1 1 d D U . . .
H36F H 0.930941 0.917895 0.984296 0.089 Uiso 1 1 calc R . . . .
N41F N 1.02481(7) 0.85495(9) 0.92514(7) 0.0622(6) Uani 1 1 d D U . . .
N42F N 1.05324(8) 0.83697(9) 0.90692(7) 0.0647(6) Uani 1 1 d D U . . .
C43F C 1.05790(10) 0.86203(12) 0.88003(9) 0.0728(8) Uani 1 1 d D U . . .
H43F H 1.075425 0.855917 0.863967 0.087 Uiso 1 1 calc R . . . .
C44F C 1.03259(10) 0.89822(12) 0.88001(9) 0.0690(8) Uani 1 1 d D U . . .
H44F H 1.029381 0.921289 0.864520 0.083 Uiso 1 1 calc R . . . .
C45F C 1.01281(9) 0.89220(11) 0.90875(8) 0.0661(7) Uani 1 1 d D U . . .
C46F C 1.07283(9) 0.79515(11) 0.91593(9) 0.0644(7) Uani 1 1 d . U . . .
H46K H 1.076304 0.792441 0.940125 0.077 Uiso 1 1 calc R . . . .
H46L H 1.099557 0.794884 0.908103 0.077 Uiso 1 1 calc R . . . .
C51F C 1.04792(9) 0.63167(11) 0.91451(8) 0.0650(7) Uani 1 1 d D U . . .
C52F C 1.08064(10) 0.62783(11) 0.93815(9) 0.0698(8) Uani 1 1 d D U . . .
H52F H 1.086992 0.600026 0.947444 0.084 Uiso 1 1 calc R . . . .
C53F C 1.10486(10) 0.66439(11) 0.94878(9) 0.0698(8) Uani 1 1 d D U . . .
H53F H 1.127202 0.660531 0.964548 0.084 Uiso 1 1 calc R . . . .
C54F C 1.09571(9) 0.70553(11) 0.93606(8) 0.0661(7) Uani 1 1 d D U . . .
H54F H 1.112168 0.729631 0.942841 0.079 Uiso 1 1 calc R . . . .
C55F C 1.06138(9) 0.71189(10) 0.91263(8) 0.0619(7) Uani 1 1 d D U . . .
C56F C 1.03769(9) 0.67417(11) 0.90074(8) 0.0644(7) Uani 1 1 d D U . . .
C61F C 1.00413(10) 0.68105(12) 0.87646(9) 0.0724(8) Uani 1 1 d D U . . .
H61F H 0.988996 0.656682 0.868094 0.087 Uiso 1 1 calc R . . . .
C62F C 0.99357(11) 0.72235(13) 0.86515(9) 0.0752(9) Uani 1 1 d D U . . .
H62F H 0.971650 0.725818 0.848907 0.090 Uiso 1 1 calc R . . . .
C63F C 1.01557(10) 0.76049(12) 0.87778(9) 0.0707(8) Uani 1 1 d D U . . .
H63F H 1.007597 0.788745 0.870263 0.085 Uiso 1 1 calc R . . . .
C64F C 1.04866(9) 0.75545(10) 0.90115(8) 0.0636(7) Uani 1 1 d D U . . .
O33G O 1.15709(9) 0.79548(11) 0.97960(12) 0.0678(12) Uani 0.558(3) 1 d . U . A
1
O31G O 1.20745(14) 0.83513(14) 0.95855(14) 0.0894(15) Uani 0.558(3) 1 d . U . A
1
O11G O 1.28123(14) 0.64656(14) 0.95578(12) 0.0783(12) Uani 0.558(3) 1 d . U . A
1
C21G C 1.26162(18) 0.6853(2) 0.95535(16) 0.0712(15) Uani 0.558(3) 1 d . U . A 1
N32G N 1.19286(15) 0.79889(17) 0.96599(11) 0.0745(13) Uani 0.558(3) 1 d . U . A
1
C25G C 1.25246(17) 0.76229(18) 0.94536(15) 0.0652(14) Uani 0.558(3) 1 d . U . A
1
H25G H 1.259846 0.789482 0.936735 0.078 Uiso 0.558(3) 1 calc R . . A 1
C13G C 1.22816(18) 0.6376(2) 0.98176(15) 0.0676(14) Uani 0.558(3) 1 d . U . A 1
H13G H 1.208595 0.625669 0.994168 0.081 Uiso 0.558(3) 1 calc R . . A 1
N12G N 1.25755(17) 0.61480(17) 0.97271(14) 0.0758(14) Uani 0.558(3) 1 d . U . A
1
C24G C 1.21606(16) 0.75886(19) 0.96204(14) 0.0655(13) Uani 0.558(3) 1 d . U . A
1
C22G C 1.22768(16) 0.68230(18) 0.97149(14) 0.0608(12) Uani 0.558(3) 1 d . U . A
1
C26G C 1.27610(18) 0.7255(2) 0.94224(17) 0.0723(15) Uani 0.558(3) 1 d . U . A 1
H26M H 1.300120 0.726702 0.932164 0.087 Uiso 0.558(3) 1 calc R . . A 1
C23G C 1.20306(16) 0.72060(17) 0.97469(14) 0.0596(12) Uani 0.558(3) 1 d . U . A
1
H23G H 1.179216 0.719242 0.985002 0.072 Uiso 0.558(3) 1 calc R . . A 1
B11 B 1.36558(14) 0.83810(14) 0.94836(10) 0.0634(12) Uani 0.75 1 d D U . . .
F12 F 1.35331(11) 0.85814(11) 0.92115(7) 0.1018(10) Uani 0.75 1 d D U . . .
F13 F 1.33635(10) 0.84641(10) 0.97269(8) 0.0941(9) Uani 0.75 1 d D U . . .
F14 F 1.36061(10) 0.79026(9) 0.94392(8) 0.0957(9) Uani 0.75 1 d D U . . .
F15 F 1.40188(10) 0.84470(11) 0.96465(11) 0.1119(12) Uani 0.75 1 d D U . . .
B21 B 1.50730(14) 0.56071(19) 0.84767(12) 0.0702(12) Uani 0.75 1 d D U . . .
F22 F 1.49544(9) 0.58043(11) 0.81635(7) 0.0858(8) Uani 0.75 1 d D U . . .
F23 F 1.53495(13) 0.58503(15) 0.86469(11) 0.1336(14) Uani 0.75 1 d D U . . .
F24 F 1.47366(10) 0.55438(11) 0.86410(7) 0.0918(9) Uani 0.75 1 d D U . . .
F25 F 1.52422(11) 0.51847(13) 0.84276(10) 0.1132(11) Uani 0.75 1 d D U . . .
B31 B 1.3252(3) 0.5439(4) 0.9317(4) 0.106(4) Uani 0.5 1 d D U . B 1
F32 F 1.29681(18) 0.5767(2) 0.9278(2) 0.115(2) Uani 0.5 1 d D U . B 1
F33 F 1.3467(4) 0.5493(5) 0.9617(3) 0.166(5) Uani 0.5 1 d D U . B 1
F34 F 1.3069(2) 0.5017(3) 0.9305(2) 0.132(2) Uani 0.5 1 d D U . B 1
F35 F 1.3526(3) 0.5485(5) 0.9072(3) 0.107(3) Uani 0.5 1 d D U . B 1
B31A B 1.3311(3) 0.5282(4) 0.9303(3) 0.087(3) Uani 0.5 1 d D U . C 2
F32A F 1.29445(16) 0.5443(3) 0.91883(19) 0.130(3) Uani 0.5 1 d D U . C 2
F33A F 1.34752(19) 0.5406(3) 0.96117(19) 0.087(2) Uani 0.5 1 d D U . C 2
F34A F 1.3293(3) 0.4815(3) 0.9329(3) 0.158(3) Uani 0.5 1 d D U . C 2
F35A F 1.3579(4) 0.5380(5) 0.9073(3) 0.115(4) Uani 0.5 1 d D U . C 2
B51 B 1.2781(3) 0.4463(4) 0.7863(2) 0.082(3) Uani 0.350(4) 1 d D U . D 1
F52 F 1.2464(3) 0.4251(3) 0.7749(2) 0.078(2) Uani 0.350(4) 1 d D U . D 1
F53 F 1.2831(3) 0.4376(5) 0.82084(19) 0.173(5) Uani 0.350(4) 1 d D U . D 1
F54 F 1.3131(3) 0.4263(4) 0.7748(4) 0.209(7) Uani 0.350(4) 1 d D U . D 1
F55 F 1.2797(2) 0.4869(3) 0.78069(17) 0.101(2) Uani 0.350(4) 1 d D U . D 1
Cl52 Cl 1.2618(2) 0.4247(4) 0.7782(3) 0.066(2) Uani 0.150(4) 1 d . U . D 2
B61 B 1.1560(3) 0.7722(3) 0.8601(3) 0.063(3) Uani 0.3333 1 d D U . E 1
F62 F 1.1278(3) 0.7437(3) 0.8652(3) 0.138(4) Uani 0.3333 1 d D U . E 1
F63 F 1.1331(4) 0.8107(4) 0.8507(4) 0.082(3) Uani 0.3333 1 d D U . E 1
F64 F 1.1758(3) 0.7604(5) 0.8340(3) 0.149(5) Uani 0.3333 1 d D U . E 1
F65 F 1.1828(4) 0.7879(3) 0.8841(3) 0.172(5) Uani 0.3333 1 d D U . E 1
B61A B 1.1483(3) 0.7716(4) 0.8427(4) 0.097(4) Uani 0.3333 1 d D U . F 2
F62A F 1.1104(2) 0.7568(3) 0.8326(5) 0.174(5) Uani 0.3333 1 d D U . F 2
F63A F 1.1431(5) 0.8115(4) 0.8567(5) 0.109(5) Uani 0.3333 1 d D U . F 2
F64A F 1.1698(3) 0.7812(3) 0.8149(3) 0.119(4) Uani 0.3333 1 d D U . F 2
F65A F 1.1700(2) 0.7399(3) 0.8570(3) 0.121(3) Uani 0.3333 1 d D U . F 2
B71 B 1.0668(5) 0.4040(5) 1.0321(4) 0.0678(3) Uani 0.259(3) 1 d D U . G 1
F72 F 1.06498(18) 0.3879(2) 1.06361(15) 0.0587(16) Uani 0.259(3) 1 d D U . G 1
F73 F 1.03041(19) 0.3978(2) 1.01251(19) 0.072(2) Uani 0.259(3) 1 d D U . G 1
F74 F 1.0977(2) 0.3791(3) 1.01745(19) 0.080(2) Uani 0.259(3) 1 d D U . G 1
F75 F 1.0762(2) 0.4487(2) 1.0314(2) 0.076(2) Uani 0.259(3) 1 d D U . G 1
Cl71 Cl 1.06894(4) 0.40677(5) 1.03384(4) 0.0678(3) Uani 0.741(3) 1 d . U . G 2
B91A B 1.0577(3) 0.5400(5) 0.7164(3) 0.206(6) Uani 0.5 1 d D U . . .
F95A F 1.0671(4) 0.5814(5) 0.7263(3) 0.284(6) Uani 0.5 1 d D U . . .
F92A F 1.0878(2) 0.5110(4) 0.7179(2) 0.197(4) Uani 0.5 1 d D U . . .
F94A F 1.0242(3) 0.5226(5) 0.7285(2) 0.241(6) Uani 0.5 1 d D U . . .
F93A F 1.0489(2) 0.5478(3) 0.6829(2) 0.182(3) Uani 0.5 1 d D U . . .
B81A B 1.2074(5) 0.7831(6) 0.6672(4) 0.149(6) Uani 0.25 1 d D U . H 1
F82A F 1.2414(4) 0.7784(6) 0.6869(5) 0.118(5) Uani 0.25 1 d D U . H 1
F83A F 1.2057(3) 0.7580(6) 0.6400(5) 0.184(7) Uani 0.25 1 d D U . H 1
F84A F 1.1698(4) 0.7894(6) 0.6815(4) 0.173(6) Uani 0.25 1 d D U . H 1
F85A F 1.2031(6) 0.8254(5) 0.6532(6) 0.217(8) Uani 0.25 1 d D U . H 1
B81 B 1.2083(5) 0.7663(5) 0.6814(4) 0.141(5) Uani 0.25 1 d D U . I 2
F82 F 1.1913(3) 0.7310(4) 0.6652(3) 0.109(3) Uani 0.25 1 d D U . I 2
F83 F 1.2490(4) 0.7680(5) 0.6785(4) 0.121(4) Uani 0.25 1 d D U . I 2
F84 F 1.2099(4) 0.7608(5) 0.7176(3) 0.150(4) Uani 0.25 1 d D U . I 2
F85 F 1.1898(6) 0.8071(5) 0.6719(6) 0.172(7) Uani 0.25 1 d D U . I 2
B91 B 1.5102(2) 0.8255(3) 0.7564(2) 0.118(3) Uani 0.75 1 d D U . . .
F92 F 1.52787(15) 0.81682(18) 0.78908(13) 0.1519(17) Uani 0.75 1 d D U . . .
F93 F 1.500000 0.78189(14) 0.750000 0.1167(17) Uani 0.75 2 d DS TU P . .
F94 F 1.46898(9) 0.84806(8) 0.75955(6) 0.0753(7) Uani 0.75 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11A 2.132(3) . ?
Co1 N21A 2.191(2) . ?
Co1 N31D 2.142(3) . ?
Co1 N41D 2.147(3) . ?
Co1 N11E 2.200(3) . ?
Co1 N21E 2.140(3) . ?
Co2 N31A 2.188(3) . ?
Co2 N41A 2.158(3) . ?
Co2 N11B 2.119(3) . ?
Co2 N21B 2.172(2) . ?
Co2 N11F 2.127(3) . ?
Co2 N21F 2.163(3) . ?
Co3 N31B 2.173(3) . ?
Co3 N41B 2.140(3) . ?
Co3 N11C 2.147(3) . ?
Co3 N21C 2.127(3) . ?
Co3 N31E 2.151(3) 7_767 ?
Co3 N41E 2.179(3) 7_767 ?
Co4 N31C 2.177(3) . ?
Co4 N41C 2.164(3) . ?
Co4 N11D 2.168(3) . ?
Co4 N21D 2.134(3) . ?
Co4 N31F 2.153(3) 7_767 ?
Co4 N41F 2.178(3) 7_767 ?
N11A C12A 1.349(4) . ?
N11A C16A 1.337(4) . ?
C12A C13A 1.380(4) . ?
C12A C25A 1.464(4) . ?
C13A C14A 1.386(5) . ?
C14A C15A 1.374(5) . ?
C15A C16A 1.390(5) . ?
N21A N22A 1.368(3) . ?
N21A C25A 1.341(4) . ?
N22A C23A 1.349(4) . ?
N22A C26A 1.458(4) . ?
C23A C24A 1.359(5) . ?
C24A C25A 1.402(4) . ?
C26A C51A 1.518(4) . ?
N31A C32A 1.341(4) . ?
N31A C36A 1.330(4) . ?
C32A C33A 1.393(5) . ?
C32A C45A 1.463(4) . ?
C33A C34A 1.370(6) . ?
C34A C35A 1.385(6) . ?
C35A C36A 1.392(5) . ?
N41A N42A 1.358(3) . ?
N41A C45A 1.342(4) . ?
N42A C43A 1.355(4) . ?
N42A C46A 1.446(4) . ?
C43A C44A 1.349(5) . ?
C44A C45A 1.400(4) . ?
C46A C64A 1.513(4) . ?
C51A C52A 1.363(4) . ?
C51A C56A 1.425(4) . ?
C52A C53A 1.390(4) . ?
C53A C54A 1.383(4) . ?
C54A C55A 1.417(4) . ?
C55A C56A 1.430(4) . ?
C55A C64A 1.414(4) . ?
C56A C61A 1.410(4) . ?
C61A C62A 1.375(4) . ?
C62A C63A 1.406(4) . ?
C63A C64A 1.359(4) . ?
N11B C12B 1.353(4) . ?
N11B C16B 1.350(5) . ?
C12B C13B 1.381(5) . ?
C12B C25B 1.448(5) . ?
C13B C14B 1.395(6) . ?
C14B C15B 1.349(6) . ?
C15B C16B 1.380(6) . ?
N21B N22B 1.356(4) . ?
N21B C25B 1.354(4) . ?
N22B C23B 1.347(4) . ?
N22B C26B 1.449(5) . ?
C23B C24B 1.365(6) . ?
C24B C25B 1.395(5) . ?
C26B C51B 1.528(5) . ?
N31B C32B 1.348(5) . ?
N31B C36B 1.344(5) . ?
C32B C33B 1.396(5) . ?
C32B C45B 1.448(5) . ?
C33B C34B 1.395(6) . ?
C34B C35B 1.346(6) . ?
C35B C36B 1.366(5) . ?
N41B N42B 1.350(4) . ?
N41B C45B 1.344(5) . ?
N42B C43B 1.336(5) . ?
N42B C46B 1.447(5) . ?
C43B C44B 1.373(6) . ?
C44B C45B 1.407(6) . ?
C46B C64B 1.507(5) . ?
C51B C52B 1.354(5) . ?
C51B C56B 1.413(5) . ?
C52B C53B 1.406(5) . ?
C53B C54B 1.351(5) . ?
C54B C55B 1.433(4) . ?
C55B C56B 1.427(4) . ?
C55B C64B 1.423(5) . ?
C56B C61B 1.420(4) . ?
C61B C62B 1.362(5) . ?
C62B C63B 1.391(5) . ?
C63B C64B 1.373(5) . ?
N11C C12C 1.341(4) . ?
N11C C16C 1.339(4) . ?
C12C C13C 1.392(5) . ?
C12C C25C 1.473(5) . ?
C13C C14C 1.362(5) . ?
C14C C15C 1.385(5) . ?
C15C C16C 1.377(5) . ?
N21C N22C 1.352(4) . ?
N21C C25C 1.352(4) . ?
N22C C23C 1.353(5) . ?
N22C C26C 1.461(5) . ?
C23C C24C 1.363(6) . ?
C24C C25C 1.400(5) . ?
C26C C51C 1.506(5) . ?
N31C C32C 1.345(4) . ?
N31C C36C 1.343(4) . ?
C32C C33C 1.392(5) . ?
C32C C45C 1.464(4) . ?
C33C C34C 1.406(5) . ?
C34C C35C 1.379(6) . ?
C35C C36C 1.376(5) . ?
N41C N42C 1.353(3) . ?
N41C C45C 1.328(4) . ?
N42C C43C 1.345(4) . ?
N42C C46C 1.453(4) . ?
C43C C44C 1.343(5) . ?
C44C C45C 1.404(4) . ?
C46C C64C 1.486(5) . ?
C51C C52C 1.365(5) . ?
C51C C56C 1.425(5) . ?
C52C C53C 1.398(5) . ?
C53C C54C 1.365(5) . ?
C54C C55C 1.406(4) . ?
C55C C56C 1.412(5) . ?
C55C C64C 1.443(4) . ?
C56C C61C 1.433(5) . ?
C61C C62C 1.342(5) . ?
C62C C63C 1.428(5) . ?
C63C C64C 1.370(4) . ?
N11D C12D 1.367(5) . ?
N11D C16D 1.316(5) . ?
C12D C13D 1.395(5) . ?
C12D C25D 1.432(5) . ?
C13D C14D 1.365(7) . ?
C14D C15D 1.373(7) . ?
C15D C16D 1.390(5) . ?
N21D N22D 1.356(4) . ?
N21D C25D 1.358(4) . ?
N22D C23D 1.347(4) . ?
N22D C26D 1.463(4) . ?
C23D C24D 1.371(5) . ?
C24D C25D 1.398(5) . ?
C26D C51D 1.525(4) . ?
N31D C32D 1.347(4) . ?
N31D C36D 1.327(4) . ?
C32D C33D 1.390(4) . ?
C32D C45D 1.456(5) . ?
C33D C34D 1.381(5) . ?
C34D C35D 1.366(5) . ?
C35D C36D 1.398(5) . ?
N41D N42D 1.359(4) . ?
N41D C45D 1.341(4) . ?
N42D C43D 1.337(5) . ?
N42D C46D 1.444(4) . ?
C43D C44D 1.382(5) . ?
C44D C45D 1.402(5) . ?
C46D C64D 1.505(5) . ?
C51D C52D 1.363(4) . ?
C51D C56D 1.424(4) . ?
C52D C53D 1.411(5) . ?
C53D C54D 1.349(5) . ?
C54D C55D 1.426(4) . ?
C55D C56D 1.412(4) . ?
C55D C64D 1.442(4) . ?
C56D C61D 1.421(4) . ?
C61D C62D 1.363(5) . ?
C62D C63D 1.392(5) . ?
C63D C64D 1.373(4) . ?
N11E C12E 1.348(5) . ?
N11E C16E 1.323(5) . ?
C12E C13E 1.403(5) . ?
C12E C25E 1.451(6) . ?
C13E C14E 1.365(7) . ?
C14E C15E 1.391(7) . ?
C15E C16E 1.377(5) . ?
N21E N22E 1.346(4) . ?
N21E C25E 1.345(4) . ?
N22E C23E 1.388(5) . ?
N22E C26E 1.442(5) . ?
C23E C24E 1.343(6) . ?
C24E C25E 1.419(6) . ?
C26E C51E 1.511(5) . ?
N31E C32E 1.355(4) . ?
N31E C36E 1.323(4) . ?
C32E C33E 1.394(4) . ?
C32E C45E 1.444(5) . ?
C33E C34E 1.377(5) . ?
C34E C35E 1.358(6) . ?
C35E C36E 1.384(5) . ?
N41E N42E 1.364(4) . ?
N41E C45E 1.348(4) . ?
N42E C43E 1.354(4) . ?
N42E C46E 1.445(4) . ?
C43E C44E 1.362(5) . ?
C44E C45E 1.395(5) . ?
C46E C64E 1.525(5) . ?
C51E C52E 1.376(4) . ?
C51E C56E 1.414(5) . ?
C52E C53E 1.400(5) . ?
C53E C54E 1.374(5) . ?
C54E C55E 1.418(4) . ?
C55E C56E 1.415(5) . ?
C55E C64E 1.421(4) . ?
C56E C61E 1.437(4) . ?
C61E C62E 1.352(5) . ?
C62E C63E 1.411(5) . ?
C63E C64E 1.371(4) . ?
N11F C12F 1.357(4) . ?
N11F C16F 1.343(4) . ?
C12F C13F 1.394(5) . ?
C12F C25F 1.443(5) . ?
C13F C14F 1.402(6) . ?
C14F C15F 1.357(6) . ?
C15F C16F 1.403(5) . ?
N21F N22F 1.356(4) . ?
N21F C25F 1.348(4) . ?
N22F C23F 1.346(5) . ?
N22F C26F 1.466(5) . ?
C23F C24F 1.367(6) . ?
C24F C25F 1.399(5) . ?
C26F C51F 1.499(4) . ?
N31F C32F 1.343(4) . ?
N31F C36F 1.346(4) . ?
C32F C33F 1.393(5) . ?
C32F C45F 1.466(4) . ?
C33F C34F 1.381(5) . ?
C34F C35F 1.359(5) . ?
C35F C36F 1.407(5) . ?
N41F N42F 1.363(3) . ?
N41F C45F 1.338(4) . ?
N42F C43F 1.339(4) . ?
N42F C46F 1.443(4) . ?
C43F C44F 1.373(5) . ?
C44F C45F 1.397(4) . ?
C46F C64F 1.522(4) . ?
C51F C52F 1.369(5) . ?
C51F C56F 1.418(5) . ?
C52F C53F 1.400(4) . ?
C53F C54F 1.359(5) . ?
C54F C55F 1.412(4) . ?
C55F C56F 1.432(4) . ?
C55F C64F 1.436(4) . ?
C56F C61F 1.416(4) . ?
C61F C62F 1.355(5) . ?
C62F C63F 1.423(5) . ?
C63F C64F 1.375(4) . ?
O33G N32G 1.359(6) . ?
O31G N32G 1.240(7) . ?
O11G C21G 1.333(7) . ?
O11G N12G 1.449(7) . ?
C21G C22G 1.358(8) . ?
C21G C26G 1.419(8) . ?
N32G C24G 1.445(8) . ?
C25G C24G 1.443(8) . ?
C25G C26G 1.368(8) . ?
C13G N12G 1.275(7) . ?
C13G C22G 1.403(8) . ?
C24G C23G 1.345(8) . ?
C22G C23G 1.424(8) . ?
B11 F12 1.276(5) . ?
B11 F13 1.467(5) . ?
B11 F14 1.456(5) . ?
B11 F15 1.323(5) . ?
B21 F22 1.409(5) . ?
B21 F23 1.308(6) . ?
B21 F24 1.366(5) . ?
B21 F25 1.409(6) . ?
B31 F32 1.359(11) . ?
B31 F33 1.344(11) . ?
B31 F34 1.402(10) . ?
B31 F35 1.414(11) . ?
B31A F32A 1.343(10) . ?
B31A F33A 1.352(10) . ?
B31A F34A 1.410(11) . ?
B31A F35A 1.378(10) . ?
B51 F52 1.272(12) . ?
B51 F53 1.403(10) . ?
B51 F54 1.426(10) . ?
B51 F55 1.241(11) . ?
B61 F62 1.298(10) . ?
B61 F63 1.412(12) . ?
B61 F64 1.344(10) . ?
B61 F65 1.328(11) . ?
B61A F62A 1.355(12) . ?
B61A F63A 1.341(12) . ?
B61A F64A 1.415(12) . ?
B61A F65A 1.292(12) . ?
B71 F72 1.363(14) . ?
B71 F73 1.381(14) . ?
B71 F74 1.443(14) . ?
B71 F75 1.377(14) . ?
B91A F95A 1.334(12) . ?
B91A F92A 1.319(11) . ?
B91A F94A 1.363(11) . ?
B91A F93A 1.368(12) . ?
B81A F82A 1.317(13) . ?
B81A F83A 1.323(13) . ?
B81A F84A 1.439(14) . ?
B81A F85A 1.392(15) . ?
B81 F82 1.338(13) . ?
B81 F83 1.364(14) . ?
B81 F84 1.460(14) . ?
B81 F85 1.406(13) . ?
B91 B91 0.805(14) 2_856 ?
B91 F92 1.404(9) . ?
B91 F93 1.369(9) . ?
B91 F94 1.201(11) 2_856 ?
B91 F94 1.540(8) . ?

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
N11A Co1 N21A 77.23(9) . . ?
N11A Co1 N31D 172.39(10) . . ?
N11A Co1 N41D 101.25(10) . . ?
N11A Co1 N11E 94.15(10) . . ?
N11A Co1 N21E 90.81(11) . . ?
N21A Co1 N11E 171.18(10) . . ?
N31D Co1 N21A 95.69(9) . . ?
N31D Co1 N41D 76.41(11) . . ?
N31D Co1 N11E 93.01(10) . . ?
N41D Co1 N21A 95.39(9) . . ?
N41D Co1 N11E 88.04(11) . . ?
N21E Co1 N21A 101.83(11) . . ?
N21E Co1 N31D 93.41(11) . . ?
N21E Co1 N41D 160.84(11) . . ?
N21E Co1 N11E 76.17(12) . . ?
N41A Co2 N31A 76.26(10) . . ?
N41A Co2 N21B 101.87(9) . . ?
N41A Co2 N21F 160.90(10) . . ?
N11B Co2 N31A 95.31(12) . . ?
N11B Co2 N41A 92.74(11) . . ?
N11B Co2 N21B 77.08(11) . . ?
N11B Co2 N11F 174.18(11) . . ?
N11B Co2 N21F 99.52(11) . . ?
N21B Co2 N31A 172.14(12) . . ?
N11F Co2 N31A 89.40(12) . . ?
N11F Co2 N41A 91.69(11) . . ?
N11F Co2 N21B 98.31(10) . . ?
N11F Co2 N21F 77.19(11) . . ?
N21F Co2 N31A 88.00(10) . . ?
N21F Co2 N21B 95.15(10) . . ?
N31B Co3 N41E 170.12(11) . 7_767 ?
N41B Co3 N31B 76.25(11) . . ?
N41B Co3 N11C 90.23(11) . . ?
N41B Co3 N31E 91.43(12) . 7_767 ?
N41B Co3 N41E 101.88(11) . 7_767 ?
N11C Co3 N31B 94.40(11) . . ?
N11C Co3 N31E 173.02(11) . 7_767 ?
N11C Co3 N41E 95.31(10) . 7_767 ?
N21C Co3 N31B 87.69(12) . . ?
N21C Co3 N41B 158.92(11) . . ?
N21C Co3 N11C 77.29(11) . . ?
N21C Co3 N31E 103.02(11) . 7_767 ?
N21C Co3 N41E 96.21(11) . 7_767 ?
N31E Co3 N31B 92.57(11) 7_767 . ?
N31E Co3 N41E 77.71(10) 7_767 7_767 ?
N31C Co4 N41F 171.84(10) . 7_767 ?
N41C Co4 N31C 75.31(10) . . ?
N41C Co4 N11D 167.67(10) . . ?
N41C Co4 N41F 102.82(10) . 7_767 ?
N11D Co4 N31C 92.36(11) . . ?
N11D Co4 N41F 89.38(11) . 7_767 ?
N21D Co4 N31C 88.65(10) . . ?
N21D Co4 N41C 102.34(10) . . ?
N21D Co4 N11D 77.06(11) . . ?
N21D Co4 N31F 168.28(11) . 7_767 ?
N21D Co4 N41F 99.51(10) . 7_767 ?
N31F Co4 N31C 95.90(11) 7_767 . ?
N31F Co4 N41C 89.28(10) 7_767 . ?
N31F Co4 N11D 91.93(11) 7_767 . ?
N31F Co4 N41F 76.06(10) 7_767 7_767 ?
C12A N11A Co1 115.84(19) . . ?
C16A N11A Co1 126.4(2) . . ?
C16A N11A C12A 117.7(3) . . ?
N11A C12A C13A 122.9(3) . . ?
N11A C12A C25A 115.5(3) . . ?
C13A C12A C25A 121.6(3) . . ?
C12A C13A C14A 118.6(3) . . ?
C15A C14A C13A 119.1(3) . . ?
C14A C15A C16A 118.9(3) . . ?
N11A C16A C15A 122.7(3) . . ?
N22A N21A Co1 142.74(19) . . ?
C25A N21A Co1 112.15(18) . . ?
C25A N21A N22A 105.1(2) . . ?
N21A N22A C26A 123.1(2) . . ?
C23A N22A N21A 110.5(2) . . ?
C23A N22A C26A 126.0(2) . . ?
N22A C23A C24A 108.6(3) . . ?
C23A C24A C25A 104.9(3) . . ?
N21A C25A C12A 119.1(3) . . ?
N21A C25A C24A 110.9(3) . . ?
C24A C25A C12A 129.8(3) . . ?
N22A C26A C51A 112.2(3) . . ?
C32A N31A Co2 114.8(2) . . ?
C36A N31A Co2 126.7(2) . . ?
C36A N31A C32A 118.4(3) . . ?
N31A C32A C33A 122.1(3) . . ?
N31A C32A C45A 116.1(3) . . ?
C33A C32A C45A 121.7(3) . . ?
C34A C33A C32A 118.6(4) . . ?
C33A C34A C35A 120.1(4) . . ?
C34A C35A C36A 117.5(4) . . ?
N31A C36A C35A 123.2(4) . . ?
N42A N41A Co2 139.4(2) . . ?
C45A N41A Co2 114.6(2) . . ?
C45A N41A N42A 105.2(2) . . ?
N41A N42A C46A 121.0(2) . . ?
C43A N42A N41A 110.3(2) . . ?
C43A N42A C46A 128.7(3) . . ?
C44A C43A N42A 108.6(3) . . ?
C43A C44A C45A 105.0(3) . . ?
N41A C45A C32A 118.0(3) . . ?
N41A C45A C44A 110.9(3) . . ?
C44A C45A C32A 131.0(3) . . ?
N42A C46A C64A 114.9(3) . . ?
C52A C51A C26A 121.4(3) . . ?
C52A C51A C56A 119.7(3) . . ?
C56A C51A C26A 118.9(3) . . ?
C51A C52A C53A 121.8(3) . . ?
C54A C53A C52A 120.1(3) . . ?
C53A C54A C55A 120.6(3) . . ?
C54A C55A C56A 118.3(3) . . ?
C64A C55A C54A 121.9(3) . . ?
C64A C55A C56A 119.7(3) . . ?
C51A C56A C55A 119.4(3) . . ?
C61A C56A C51A 122.4(3) . . ?
C61A C56A C55A 118.2(3) . . ?
C62A C61A C56A 120.8(3) . . ?
C61A C62A C63A 120.2(3) . . ?
C64A C63A C62A 121.0(3) . . ?
C55A C64A C46A 117.2(3) . . ?
C63A C64A C46A 122.7(3) . . ?
C63A C64A C55A 120.0(3) . . ?
C12B N11B Co2 115.9(2) . . ?
C16B N11B Co2 124.8(3) . . ?
C16B N11B C12B 119.2(3) . . ?
N11B C12B C13B 121.5(4) . . ?
N11B C12B C25B 115.5(3) . . ?
C13B C12B C25B 123.0(3) . . ?
C12B C13B C14B 117.7(4) . . ?
C15B C14B C13B 121.1(4) . . ?
C14B C15B C16B 118.8(4) . . ?
N11B C16B C15B 121.6(4) . . ?
N22B N21B Co2 142.5(2) . . ?
C25B N21B Co2 112.5(2) . . ?
C25B N21B N22B 104.9(3) . . ?
N21B N22B C26B 122.5(3) . . ?
C23B N22B N21B 110.7(3) . . ?
C23B N22B C26B 126.4(3) . . ?
N22B C23B C24B 108.8(3) . . ?
C23B C24B C25B 104.5(3) . . ?
N21B C25B C12B 118.4(3) . . ?
N21B C25B C24B 111.1(3) . . ?
C24B C25B C12B 130.5(3) . . ?
N22B C26B C51B 112.9(3) . . ?
C32B N31B Co3 114.9(2) . . ?
C36B N31B Co3 127.5(3) . . ?
C36B N31B C32B 117.4(3) . . ?
N31B C32B C33B 122.3(4) . . ?
N31B C32B C45B 115.6(3) . . ?
C33B C32B C45B 122.0(4) . . ?
C34B C33B C32B 117.7(4) . . ?
C35B C34B C33B 119.8(4) . . ?
C34B C35B C36B 119.4(4) . . ?
N31B C36B C35B 123.3(4) . . ?
N42B N41B Co3 138.2(2) . . ?
C45B N41B Co3 114.9(2) . . ?
C45B N41B N42B 105.8(3) . . ?
N41B N42B C46B 120.4(3) . . ?
C43B N42B N41B 111.2(3) . . ?
C43B N42B C46B 127.9(3) . . ?
N42B C43B C44B 108.2(4) . . ?
C43B C44B C45B 104.7(4) . . ?
N41B C45B C32B 117.8(3) . . ?
N41B C45B C44B 110.0(4) . . ?
C44B C45B C32B 132.1(4) . . ?
N42B C46B C64B 112.8(3) . . ?
C52B C51B C26B 120.3(3) . . ?
C52B C51B C56B 120.8(3) . . ?
C56B C51B C26B 118.8(3) . . ?
C51B C52B C53B 121.0(3) . . ?
C54B C53B C52B 120.3(3) . . ?
C53B C54B C55B 120.8(3) . . ?
C56B C55B C54B 118.3(3) . . ?
C64B C55B C54B 121.8(3) . . ?
C64B C55B C56B 119.8(3) . . ?
C51B C56B C55B 118.7(3) . . ?
C51B C56B C61B 122.7(3) . . ?
C61B C56B C55B 118.6(3) . . ?
C62B C61B C56B 120.2(3) . . ?
C61B C62B C63B 120.8(3) . . ?
C64B C63B C62B 121.9(4) . . ?
C55B C64B C46B 118.2(3) . . ?
C63B C64B C46B 123.3(3) . . ?
C63B C64B C55B 118.6(3) . . ?
C12C N11C Co3 115.5(2) . . ?
C16C N11C Co3 126.4(3) . . ?
C16C N11C C12C 117.9(3) . . ?
N11C C12C C13C 122.2(3) . . ?
N11C C12C C25C 114.7(3) . . ?
C13C C12C C25C 123.0(3) . . ?
C14C C13C C12C 118.6(4) . . ?
C13C C14C C15C 120.1(4) . . ?
C16C C15C C14C 117.7(3) . . ?
N11C C16C C15C 123.4(4) . . ?
N22C N21C Co3 140.7(3) . . ?
C25C N21C Co3 114.2(2) . . ?
C25C N21C N22C 104.6(3) . . ?
N21C N22C C23C 111.8(3) . . ?
N21C N22C C26C 121.1(3) . . ?
C23C N22C C26C 127.0(3) . . ?
N22C C23C C24C 107.5(4) . . ?
C23C C24C C25C 105.3(4) . . ?
N21C C25C C12C 117.8(3) . . ?
N21C C25C C24C 110.8(3) . . ?
C24C C25C C12C 131.3(4) . . ?
N22C C26C C51C 112.4(3) . . ?
C32C N31C Co4 116.1(2) . . ?
C36C N31C Co4 126.5(3) . . ?
C36C N31C C32C 117.3(3) . . ?
N31C C32C C33C 123.8(3) . . ?
N31C C32C C45C 114.4(3) . . ?
C33C C32C C45C 121.7(3) . . ?
C32C C33C C34C 117.2(4) . . ?
C35C C34C C33C 119.1(4) . . ?
C36C C35C C34C 119.3(4) . . ?
N31C C36C C35C 123.1(4) . . ?
N42C N41C Co4 139.3(2) . . ?
C45C N41C Co4 114.78(19) . . ?
C45C N41C N42C 105.5(2) . . ?
N41C N42C C46C 121.6(2) . . ?
C43C N42C N41C 110.4(3) . . ?
C43C N42C C46C 127.9(3) . . ?
C44C C43C N42C 108.8(3) . . ?
C43C C44C C45C 104.6(3) . . ?
N41C C45C C32C 118.2(3) . . ?
N41C C45C C44C 110.7(3) . . ?
C44C C45C C32C 130.9(3) . . ?
N42C C46C C64C 114.2(3) . . ?
C52C C51C C26C 120.7(3) . . ?
C52C C51C C56C 118.9(3) . . ?
C56C C51C C26C 120.4(3) . . ?
C51C C52C C53C 122.1(3) . . ?
C54C C53C C52C 119.5(3) . . ?
C53C C54C C55C 120.8(3) . . ?
C54C C55C C56C 119.3(3) . . ?
C54C C55C C64C 121.4(3) . . ?
C56C C55C C64C 119.3(3) . . ?
C51C C56C C61C 121.9(3) . . ?
C55C C56C C51C 119.2(3) . . ?
C55C C56C C61C 118.9(3) . . ?
C62C C61C C56C 120.9(3) . . ?
C61C C62C C63C 120.9(3) . . ?
C64C C63C C62C 120.4(3) . . ?
C55C C64C C46C 117.5(3) . . ?
C63C C64C C46C 123.0(3) . . ?
C63C C64C C55C 119.6(3) . . ?
C12D N11D Co4 113.8(2) . . ?
C16D N11D Co4 127.1(3) . . ?
C16D N11D C12D 119.0(3) . . ?
N11D C12D C13D 120.0(4) . . ?
N11D C12D C25D 116.1(3) . . ?
C13D C12D C25D 123.9(4) . . ?
C14D C13D C12D 120.1(4) . . ?
C13D C14D C15D 119.4(4) . . ?
C14D C15D C16D 118.3(5) . . ?
N11D C16D C15D 123.2(5) . . ?
N22D N21D Co4 140.8(2) . . ?
N22D N21D C25D 104.8(3) . . ?
C25D N21D Co4 114.0(2) . . ?
N21D N22D C26D 121.3(3) . . ?
C23D N22D N21D 111.9(3) . . ?
C23D N22D C26D 126.5(3) . . ?
N22D C23D C24D 107.4(3) . . ?
C23D C24D C25D 105.5(3) . . ?
N21D C25D C12D 118.4(3) . . ?
N21D C25D C24D 110.4(3) . . ?
C24D C25D C12D 131.2(3) . . ?
N22D C26D C51D 112.4(3) . . ?
C32D N31D Co1 116.3(2) . . ?
C36D N31D Co1 125.8(2) . . ?
C36D N31D C32D 117.8(3) . . ?
N31D C32D C33D 122.2(3) . . ?
N31D C32D C45D 114.5(3) . . ?
C33D C32D C45D 123.3(3) . . ?
C34D C33D C32D 119.0(3) . . ?
C35D C34D C33D 119.2(3) . . ?
C34D C35D C36D 118.6(3) . . ?
N31D C36D C35D 123.1(4) . . ?
N42D N41D Co1 139.2(2) . . ?
C45D N41D Co1 114.2(2) . . ?
C45D N41D N42D 105.1(3) . . ?
N41D N42D C46D 121.3(3) . . ?
C43D N42D N41D 111.5(3) . . ?
C43D N42D C46D 127.0(3) . . ?
N42D C43D C44D 107.9(3) . . ?
C43D C44D C45D 104.4(3) . . ?
N41D C45D C32D 118.2(3) . . ?
N41D C45D C44D 111.1(3) . . ?
C44D C45D C32D 130.7(3) . . ?
N42D C46D C64D 113.0(3) . . ?
C52D C51D C26D 121.4(3) . . ?
C52D C51D C56D 120.8(3) . . ?
C56D C51D C26D 117.8(3) . . ?
C51D C52D C53D 120.2(3) . . ?
C54D C53D C52D 120.8(3) . . ?
C53D C54D C55D 120.2(3) . . ?
C54D C55D C64D 121.3(3) . . ?
C56D C55D C54D 119.6(3) . . ?
C56D C55D C64D 119.0(3) . . ?
C55D C56D C51D 118.2(3) . . ?
C55D C56D C61D 119.1(3) . . ?
C61D C56D C51D 122.7(3) . . ?
C62D C61D C56D 120.4(3) . . ?
C61D C62D C63D 120.9(3) . . ?
C64D C63D C62D 121.2(3) . . ?
C55D C64D C46D 119.5(3) . . ?
C63D C64D C46D 121.2(3) . . ?
C63D C64D C55D 119.2(3) . . ?
C12E N11E Co1 114.8(3) . . ?
C16E N11E Co1 127.6(3) . . ?
C16E N11E C12E 117.5(3) . . ?
N11E C12E C13E 121.6(4) . . ?
N11E C12E C25E 115.1(3) . . ?
C13E C12E C25E 123.3(4) . . ?
C14E C13E C12E 119.0(5) . . ?
C13E C14E C15E 119.8(4) . . ?
C16E C15E C14E 117.0(5) . . ?
N11E C16E C15E 125.0(5) . . ?
N22E N21E Co1 138.6(2) . . ?
C25E N21E Co1 114.8(3) . . ?
C25E N21E N22E 106.3(3) . . ?
N21E N22E C23E 109.8(3) . . ?
N21E N22E C26E 122.5(3) . . ?
C23E N22E C26E 126.9(4) . . ?
C24E C23E N22E 108.3(4) . . ?
C23E C24E C25E 105.3(4) . . ?
N21E C25E C12E 119.1(3) . . ?
N21E C25E C24E 110.2(4) . . ?
C24E C25E C12E 130.6(4) . . ?
N22E C26E C51E 112.6(3) . . ?
C32E N31E Co3 114.1(2) . 7_767 ?
C36E N31E Co3 127.4(3) . 7_767 ?
C36E N31E C32E 117.9(3) . . ?
N31E C32E C33E 121.8(3) . . ?
N31E C32E C45E 116.6(3) . . ?
C33E C32E C45E 121.4(3) . . ?
C34E C33E C32E 118.2(3) . . ?
C35E C34E C33E 120.1(3) . . ?
C34E C35E C36E 118.6(4) . . ?
N31E C36E C35E 123.3(4) . . ?
N42E N41E Co3 143.0(2) . 7_767 ?
C45E N41E Co3 111.9(2) . 7_767 ?
C45E N41E N42E 105.1(2) . . ?
N41E N42E C46E 123.4(3) . . ?
C43E N42E N41E 110.8(3) . . ?
C43E N42E C46E 125.6(3) . . ?
N42E C43E C44E 107.9(3) . . ?
C43E C44E C45E 105.6(3) . . ?
N41E C45E C32E 119.5(3) . . ?
N41E C45E C44E 110.6(3) . . ?
C44E C45E C32E 129.8(3) . . ?
N42E C46E C64E 112.8(3) . . ?
C52E C51E C26E 121.1(3) . . ?
C52E C51E C56E 120.0(3) . . ?
C56E C51E C26E 118.8(3) . . ?
C51E C52E C53E 120.2(3) . . ?
C54E C53E C52E 121.0(3) . . ?
C53E C54E C55E 120.2(3) . . ?
C54E C55E C64E 122.0(3) . . ?
C56E C55E C54E 118.6(3) . . ?
C56E C55E C64E 119.4(3) . . ?
C51E C56E C55E 119.9(3) . . ?
C51E C56E C61E 121.6(3) . . ?
C55E C56E C61E 118.5(3) . . ?
C62E C61E C56E 120.5(3) . . ?
C61E C62E C63E 121.0(3) . . ?
C64E C63E C62E 120.3(3) . . ?
C55E C64E C46E 119.2(3) . . ?
C63E C64E C46E 120.5(3) . . ?
C63E C64E C55E 120.3(3) . . ?
C12F N11F Co2 115.5(2) . . ?
C16F N11F Co2 126.0(3) . . ?
C16F N11F C12F 118.5(3) . . ?
N11F C12F C13F 122.7(4) . . ?
N11F C12F C25F 115.6(3) . . ?
C13F C12F C25F 121.7(4) . . ?
C12F C13F C14F 117.7(4) . . ?
C15F C14F C13F 119.8(4) . . ?
C14F C15F C16F 119.8(4) . . ?
N11F C16F C15F 121.5(4) . . ?
N22F N21F Co2 140.5(2) . . ?
C25F N21F Co2 112.9(2) . . ?
C25F N21F N22F 105.2(3) . . ?
N21F N22F C26F 121.8(3) . . ?
C23F N22F N21F 111.1(3) . . ?
C23F N22F C26F 126.7(3) . . ?
N22F C23F C24F 108.0(3) . . ?
C23F C24F C25F 105.1(4) . . ?
N21F C25F C12F 118.6(3) . . ?
N21F C25F C24F 110.6(3) . . ?
C24F C25F C12F 130.8(4) . . ?
N22F C26F C51F 112.8(3) . . ?
C32F N31F Co4 116.2(2) . 7_767 ?
C32F N31F C36F 118.3(3) . . ?
C36F N31F Co4 125.4(2) . 7_767 ?
N31F C32F C33F 122.7(3) . . ?
N31F C32F C45F 115.1(3) . . ?
C33F C32F C45F 122.1(3) . . ?
C34F C33F C32F 118.2(3) . . ?
C35F C34F C33F 120.1(3) . . ?
C34F C35F C36F 119.1(3) . . ?
N31F C36F C35F 121.6(3) . . ?
N42F N41F Co4 141.0(2) . 7_767 ?
C45F N41F Co4 113.8(2) . 7_767 ?
C45F N41F N42F 104.7(3) . . ?
N41F N42F C46F 121.9(3) . . ?
C43F N42F N41F 110.8(3) . . ?
C43F N42F C46F 127.3(3) . . ?
N42F C43F C44F 108.9(3) . . ?
C43F C44F C45F 103.7(3) . . ?
N41F C45F C32F 118.1(3) . . ?
N41F C45F C44F 112.0(3) . . ?
C44F C45F C32F 129.9(3) . . ?
N42F C46F C64F 112.3(3) . . ?
C52F C51F C26F 121.5(3) . . ?
C52F C51F C56F 119.1(3) . . ?
C56F C51F C26F 119.4(3) . . ?
C51F C52F C53F 122.2(3) . . ?
C54F C53F C52F 120.0(3) . . ?
C53F C54F C55F 120.4(3) . . ?
C54F C55F C56F 119.4(3) . . ?
C54F C55F C64F 121.8(3) . . ?
C56F C55F C64F 118.8(3) . . ?
C51F C56F C55F 118.8(3) . . ?
C61F C56F C51F 122.6(3) . . ?
C61F C56F C55F 118.6(3) . . ?
C62F C61F C56F 121.4(3) . . ?
C61F C62F C63F 120.9(3) . . ?
C64F C63F C62F 119.8(3) . . ?
C55F C64F C46F 117.7(3) . . ?
C63F C64F C46F 122.0(3) . . ?
C63F C64F C55F 120.4(3) . . ?
C21G O11G N12G 107.1(4) . . ?
O11G C21G C22G 111.2(5) . . ?
O11G C21G C26G 124.4(5) . . ?
C22G C21G C26G 124.3(5) . . ?
O33G N32G C24G 118.5(5) . . ?
O31G N32G O33G 122.7(5) . . ?
O31G N32G C24G 118.6(5) . . ?
C26G C25G C24G 119.9(5) . . ?
N12G C13G C22G 114.6(6) . . ?
C13G N12G O11G 104.2(5) . . ?
C25G C24G N32G 118.1(5) . . ?
C23G C24G N32G 118.3(5) . . ?
C23G C24G C25G 123.5(5) . . ?
C21G C22G C13G 102.7(5) . . ?
C21G C22G C23G 119.9(5) . . ?
C13G C22G C23G 137.3(5) . . ?
C25G C26G C21G 115.7(5) . . ?
C24G C23G C22G 116.6(5) . . ?
F12 B11 F13 108.5(3) . . ?
F12 B11 F14 109.8(3) . . ?
F12 B11 F15 123.0(5) . . ?
F14 B11 F13 100.1(4) . . ?
F15 B11 F13 105.9(3) . . ?
F15 B11 F14 107.1(3) . . ?
F22 B21 F25 109.4(4) . . ?
F23 B21 F22 110.3(5) . . ?
F23 B21 F24 112.8(4) . . ?
F23 B21 F25 108.0(4) . . ?
F24 B21 F22 108.9(3) . . ?
F24 B21 F25 107.4(4) . . ?
F32 B31 F34 111.1(8) . . ?
F32 B31 F35 109.7(10) . . ?
F33 B31 F32 108.1(12) . . ?
F33 B31 F34 109.1(10) . . ?
F33 B31 F35 107.0(10) . . ?
F34 B31 F35 111.7(11) . . ?
F32A B31A F33A 118.7(10) . . ?
F32A B31A F34A 109.9(9) . . ?
F32A B31A F35A 108.4(9) . . ?
F33A B31A F34A 102.8(9) . . ?
F33A B31A F35A 109.2(10) . . ?
F35A B31A F34A 107.2(11) . . ?
F52 B51 F53 105.7(9) . . ?
F52 B51 F54 109.9(11) . . ?
F53 B51 F54 103.0(10) . . ?
F55 B51 F52 118.4(11) . . ?
F55 B51 F53 111.1(11) . . ?
F55 B51 F54 107.7(9) . . ?
F62 B61 F63 102.1(10) . . ?
F62 B61 F64 111.5(11) . . ?
F62 B61 F65 124.0(12) . . ?
F64 B61 F63 107.4(12) . . ?
F65 B61 F63 101.7(9) . . ?
F65 B61 F64 108.4(10) . . ?
F62A B61A F64A 110.9(12) . . ?
F63A B61A F62A 105.3(11) . . ?
F63A B61A F64A 104.4(11) . . ?
F65A B61A F62A 110.3(10) . . ?
F65A B61A F63A 124.1(15) . . ?
F65A B61A F64A 101.4(9) . . ?
F72 B71 F73 111.1(11) . . ?
F72 B71 F74 107.2(10) . . ?
F72 B71 F75 113.4(11) . . ?
F73 B71 F74 108.2(11) . . ?
F75 B71 F73 107.8(11) . . ?
F75 B71 F74 109.0(11) . . ?
F95A B91A F94A 115.1(13) . . ?
F95A B91A F93A 98.7(11) . . ?
F92A B91A F95A 116.8(9) . . ?
F92A B91A F94A 111.9(11) . . ?
F92A B91A F93A 104.0(10) . . ?
F94A B91A F93A 108.6(8) . . ?
F82A B81A F83A 113.3(14) . . ?
F82A B81A F84A 119.8(15) . . ?
F82A B81A F85A 112.7(15) . . ?
F83A B81A F84A 116.1(14) . . ?
F83A B81A F85A 101.2(15) . . ?
F85A B81A F84A 89.2(14) . . ?
F82 B81 F83 111.1(13) . . ?
F82 B81 F84 111.3(12) . . ?
F82 B81 F85 114.2(13) . . ?
F83 B81 F84 98.9(12) . . ?
F83 B81 F85 110.6(13) . . ?
F85 B81 F84 109.7(14) . . ?
B91 B91 F92 147.2(18) 2_856 . ?
B91 B91 F93 72.9(3) 2_856 . ?
B91 B91 F94 50.5(10) 2_856 . ?
B91 B91 F94 98.3(14) 2_856 2_856 ?
F92 B91 F94 107.1(6) . . ?
F93 B91 F92 94.0(7) . . ?
F93 B91 F94 103.6(5) . . ?
F94 B91 F92 113.3(6) 2_856 . ?
F94 B91 F93 125.6(7) 2_856 . ?
F94 B91 F94 111.0(7) 2_856 . ?
B91 F93 B91 34.2(6) . 2_856 ?
B91 F94 B91 31.2(6) 2_856 . ?

_olex2_submission_original_sample_id DMWMSv6-103
_olex2_submission_special_instructions 'No special instructions were received'
