#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:32:03 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558495
loop_
_publ_author_name
'Taylor, Christopher G. P.'
'Train, Jennifer S.'
'Ward, Michael D.'
_publ_section_title
;
 Interactions of Small-Molecule Guests with Interior and Exterior Surfaces
 of a Coordination Cage Host
;
_journal_issue                   2
_journal_name_full               Chemistry
_journal_page_first              510
_journal_page_last               524
_journal_paper_doi               10.3390/chemistry2020031
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety
'C336 H264 Co8 N72, 16(B F4), 28(C H4 O), 3.5(C9 H10 O2)'
_chemical_formula_sum            'C395.5 H411 B16 Co8 F64 N72 O35'
_chemical_formula_weight         8593.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-31
_audit_creation_method
;
Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.9164(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   32.8649(2)
_cell_length_b                   29.89225(18)
_cell_length_c                   40.5389(4)
_cell_measurement_reflns_used    60840
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.6637153212
_cell_measurement_theta_min      0.493967791247
_cell_volume                     39613.5(5)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.12.1-g84e9f68aa-release'
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_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            337691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.947
_diffrn_reflns_theta_min         0.895
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.950683548286
_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_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             17760
_exptl_crystal_preparation
'Crystal was soaked in a solution of 2[prime]-Methoxyacetophenone 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.'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2426
_refine_ls_number_reflns         63039
_refine_ls_number_restraints     6014
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2817
_refine_ls_wR_factor_ref         0.3169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32955
_reflns_number_total             63039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2MeOAcetophenone.cif
_cod_data_source_block           dmwmsv6-26_sq
_cod_depositor_comments
'Adding full bibliography for 1558494--1558498.cif.'
_cod_original_cell_volume        39613.5(4)
_cod_original_formula_sum        'C395.50 H411 B16 Co8 F64 N72 O35'
_cod_database_code               1558495
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. 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 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31A, C32A, C33A, C34A, C35A, C36A}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41A, N42A, C43A, C44A, C45A}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11B, C12B, C13B, C14B, C15B, C16B}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31B, C32B, C33B, C34B, C35B, C36B}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{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 in
{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 in
{N11C, C12C, C13C, C14C, C15C, C16C}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21C, N22C, C23C, C24C, C25C}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31C, C32C, C33C, C34C, C35C, C36C}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{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 in
{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 in
{N11D, C12D, C13D, C14D, C15D, C16D}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21D, N22D, C23D, C24D, C25D}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31D, C32D, C33D, C34D, C35D, C36D}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{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 in
{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 in
{N11E, C12E, C13E, C14E, C15E, C16E}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21E, N22E, C23E, C24E, C25E}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31E, C32E, C33E, C34E, C35E, C36E}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{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 in
{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 in
{N11F, C12F, C13F, C14F, C15F, C16F}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21F, N22F, C23F, C24F, C25F}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31F, C32F, C33F, C34F, C35F, C36F}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{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 in
{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 in
{B21, F22, F23, F24, F25}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B31, F32, F33, F34, F35}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B41, F42, F43, F44, F45}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B51, F52, F53, F54, F55}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B61, F62, F63, F64, F65}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B71, F72, F73, F74, F75}
{B11, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B91, F92, F93, F94}
{C11G, C12G, C13G, C14G, C15G, C16G, C21G, C22G, O23G, O31G, C32G} sigma for
1-2: 0.02, 1-3: 0.04
as in
{C11H, C12H, C13H, C14H, C15H, C16H, C21H, C22H, O23H, O31H, C32H}
5. Others
 Sof(C11G)=Sof(C12G)=Sof(C13G)=Sof(H13G)=Sof(C14G)=Sof(H14G)=Sof(C15G)=
 Sof(H15G)=Sof(C16G)=Sof(H16G)=Sof(C21G)=Sof(C22G)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(O23G)=Sof(O31G)=Sof(C32G)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C11H)=Sof(C12H)=Sof(C13H)=Sof(H13H)=Sof(C14H)=Sof(H14H)=Sof(C15H)=
 Sof(H15H)=Sof(C16H)=Sof(H16H)=Sof(C21H)=Sof(C22H)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(O23H)=Sof(O31H)=Sof(C32H)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(2)
 Sof(B51)=Sof(F52)=Sof(F53)=Sof(F54)=Sof(F55)=FVAR(3)
 Sof(B61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(F65)=FVAR(4)
 Sof(B71)=Sof(F72)=Sof(F73)=Sof(F74)=Sof(F75)=FVAR(5)
6.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)
6.b Me refined with riding coordinates:
 C32H(H32D,H32E,H32F)
6.c 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),
 C13G(H13G), C14G(H14G), C15G(H15G), C16G(H16G), C13H(H13H), C14H(H14H),
 C15H(H15H), C16H(H16H)
6.d Idealised Me refined as rotating group:
 C22G(H22A,H22B,H22C), C32G(H32A,H32B,H32C), C22H(H22D,H22E,H22F)
;
_olex2_submission_original_sample_id DMWMSv6-26_sq
_olex2_submission_special_instructions 'No special instructions were received'
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
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 1.35518(2) 0.71224(2) 0.77851(2) 0.05139(11) Uani 1 1 d . . . . .
Co2 Co 1.09991(2) 0.50970(2) 0.86038(2) 0.05397(12) Uani 1 1 d . . . . .
Co3 Co 1.27345(2) 0.46368(2) 1.11610(2) 0.06001(13) Uani 1 1 d . . . . .
Co4 Co 1.51819(2) 0.66217(2) 1.03523(2) 0.05160(11) Uani 1 1 d . . . . .
N11A N 1.39360(8) 0.75426(9) 0.81109(7) 0.0563(6) Uani 1 1 d D U . . .
C12A C 1.37636(9) 0.77040(9) 0.83742(8) 0.0540(7) Uani 1 1 d D U . . .
C13A C 1.39805(11) 0.79582(10) 0.86184(9) 0.0657(8) Uani 1 1 d D U . . .
H13A H 1.385398 0.806329 0.880405 0.079 Uiso 1 1 calc R U . . .
C14A C 1.43894(11) 0.80560(11) 0.85847(10) 0.0724(9) Uani 1 1 d D U . . .
H14A H 1.454817 0.822319 0.875072 0.087 Uiso 1 1 calc R U . . .
C15A C 1.45605(11) 0.79075(13) 0.83084(10) 0.0741(10) Uani 1 1 d D U . . .
H15A H 1.483455 0.798213 0.827597 0.089 Uiso 1 1 calc R U . . .
C16A C 1.43262(10) 0.76480(12) 0.80790(9) 0.0655(8) Uani 1 1 d D U . . .
H16A H 1.444673 0.754009 0.789120 0.079 Uiso 1 1 calc R U . . .
N21A N 1.31385(7) 0.73468(8) 0.81426(6) 0.0497(5) Uani 1 1 d D U . . .
N22A N 1.27414(7) 0.73268(8) 0.82136(6) 0.0527(5) Uani 1 1 d D U . . .
C23A C 1.26923(10) 0.75554(11) 0.84930(8) 0.0611(8) Uani 1 1 d D U . . .
H23A H 1.244351 0.758716 0.859103 0.073 Uiso 1 1 calc R U . . .
C24A C 1.30615(10) 0.77340(10) 0.86113(8) 0.0594(7) Uani 1 1 d D U . . .
H24A H 1.312124 0.791294 0.880383 0.071 Uiso 1 1 calc R U . . .
C25A C 1.33318(9) 0.75962(9) 0.83874(8) 0.0529(6) Uani 1 1 d D U . . .
C26A C 1.24354(9) 0.70509(10) 0.80295(8) 0.0544(7) Uani 1 1 d . U . . .
H26A H 1.247162 0.706793 0.779041 0.065 Uiso 1 1 calc R U . . .
H26B H 1.216025 0.716871 0.805990 0.065 Uiso 1 1 calc R U . . .
N31A N 1.04783(8) 0.46806(10) 0.84197(8) 0.0668(7) Uani 1 1 d D U . . .
C32A C 1.05408(10) 0.44301(11) 0.81514(10) 0.0661(8) Uani 1 1 d D U . . .
C33A C 1.02502(12) 0.41243(14) 0.80159(11) 0.0798(11) Uani 1 1 d D U . . .
H33A H 1.030317 0.394678 0.783070 0.096 Uiso 1 1 calc R U . . .
C34A C 0.98870(12) 0.40817(16) 0.81520(13) 0.0933(14) Uani 1 1 d D U . . .
H34A H 0.968525 0.387672 0.806023 0.112 Uiso 1 1 calc R U . . .
C35A C 0.98169(12) 0.43382(17) 0.84225(12) 0.0933(14) Uani 1 1 d D U . . .
H35A H 0.956819 0.431461 0.852175 0.112 Uiso 1 1 calc R U . . .
C36A C 1.01238(11) 0.46339(14) 0.85456(12) 0.0805(11) Uani 1 1 d D U . . .
H36A H 1.007607 0.481306 0.873130 0.097 Uiso 1 1 calc R U . . .
N41A N 1.12024(8) 0.47826(8) 0.81722(7) 0.0574(6) Uani 1 1 d D U . . .
N42A N 1.15448(8) 0.47421(9) 0.80174(7) 0.0576(6) Uani 1 1 d D U . . .
C43A C 1.14976(11) 0.44247(11) 0.77782(9) 0.0656(8) Uani 1 1 d D U . . .
H43A H 1.169707 0.433473 0.763796 0.079 Uiso 1 1 calc R U . . .
C44A C 1.11099(11) 0.42573(11) 0.77757(9) 0.0656(8) Uani 1 1 d D U . . .
H44A H 1.098510 0.403416 0.763224 0.079 Uiso 1 1 calc R U . . .
C45A C 1.09355(10) 0.44838(10) 0.80290(9) 0.0599(7) Uani 1 1 d D U . . .
C46A C 1.19037(10) 0.50148(11) 0.81124(9) 0.0591(7) Uani 1 1 d . U . . .
H46A H 1.214388 0.487259 0.802689 0.071 Uiso 1 1 calc R U . . .
H46B H 1.195356 0.502037 0.835738 0.071 Uiso 1 1 calc R U . . .
C51A C 1.24617(9) 0.65611(10) 0.81405(8) 0.0517(6) Uani 1 1 d D U . . .
C52A C 1.27704(9) 0.64142(10) 0.83645(8) 0.0570(7) Uani 1 1 d D U . . .
H52A H 1.296580 0.662311 0.846049 0.068 Uiso 1 1 calc R U . . .
C53A C 1.28072(9) 0.59641(11) 0.84569(8) 0.0584(7) Uani 1 1 d D U . . .
H53A H 1.303034 0.586980 0.860868 0.070 Uiso 1 1 calc R U . . .
C54A C 1.25225(9) 0.56587(11) 0.83293(8) 0.0574(7) Uani 1 1 d D U . . .
H54A H 1.255022 0.535262 0.839059 0.069 Uiso 1 1 calc R U . . .
C55A C 1.21868(9) 0.57989(10) 0.81060(8) 0.0533(6) Uani 1 1 d D U . . .
C56A C 1.21548(8) 0.62531(10) 0.80016(7) 0.0517(6) Uani 1 1 d D U . . .
C61A C 1.18210(9) 0.63894(11) 0.77741(8) 0.0568(7) Uani 1 1 d D U . . .
H61A H 1.179896 0.669196 0.770263 0.068 Uiso 1 1 calc R U . . .
C62A C 1.15287(9) 0.60821(11) 0.76569(8) 0.0586(7) Uani 1 1 d D U . . .
H62A H 1.131023 0.617403 0.749978 0.070 Uiso 1 1 calc R U . . .
C63A C 1.15473(9) 0.56344(11) 0.77654(8) 0.0584(7) Uani 1 1 d D U . . .
H63A H 1.133811 0.543013 0.768641 0.070 Uiso 1 1 calc R U . . .
C64A C 1.18693(9) 0.54913(10) 0.79867(8) 0.0555(7) Uani 1 1 d D U . . .
N11B N 1.07888(9) 0.56771(9) 0.83416(7) 0.0625(6) Uani 1 1 d D U . . .
C12B C 1.10080(10) 0.60554(10) 0.84128(8) 0.0578(7) Uani 1 1 d D U . . .
C13B C 1.08879(12) 0.64671(12) 0.82821(9) 0.0706(9) Uani 1 1 d D U . . .
H13B H 1.104392 0.672860 0.833891 0.085 Uiso 1 1 calc R U . . .
C14B C 1.05286(14) 0.64879(15) 0.80627(11) 0.0844(11) Uani 1 1 d D U . . .
H14B H 1.043355 0.676682 0.797260 0.101 Uiso 1 1 calc R U . . .
C15B C 1.03193(13) 0.61083(15) 0.79810(11) 0.0852(11) Uani 1 1 d D U . . .
H15B H 1.008303 0.611636 0.782493 0.102 Uiso 1 1 calc R U . . .
C16B C 1.04523(12) 0.57031(13) 0.81273(10) 0.0747(10) Uani 1 1 d D U . . .
H16B H 1.029917 0.543896 0.807274 0.090 Uiso 1 1 calc R U . . .
N21B N 1.14875(8) 0.55847(8) 0.87412(6) 0.0514(5) Uani 1 1 d . U . . .
N22B N 1.18626(8) 0.56287(8) 0.89178(7) 0.0554(6) Uani 1 1 d . U . . .
C23B C 1.19890(11) 0.60610(11) 0.89148(9) 0.0611(8) Uani 1 1 d . U . . .
H23B H 1.223952 0.617499 0.901969 0.073 Uiso 1 1 calc R U . . .
C24B C 1.16936(11) 0.63014(10) 0.87351(9) 0.0605(7) Uani 1 1 d . U . . .
H24B H 1.169456 0.661347 0.869096 0.073 Uiso 1 1 calc R U . . .
C25B C 1.13911(10) 0.59967(10) 0.86298(8) 0.0546(7) Uani 1 1 d . U . . .
C26B C 1.20566(9) 0.52701(11) 0.91225(8) 0.0566(7) Uani 1 1 d . U . . .
H26C H 1.235668 0.531482 0.914587 0.068 Uiso 1 1 calc R U . . .
H26D H 1.199817 0.498002 0.900956 0.068 Uiso 1 1 calc R U . . .
N31B N 1.30026(9) 0.40144(10) 1.13625(7) 0.0668(7) Uani 1 1 d D U . . .
C32B C 1.28052(12) 0.36384(12) 1.12565(9) 0.0709(9) Uani 1 1 d D U . . .
C33B C 1.29472(14) 0.32111(13) 1.13356(11) 0.0827(11) Uani 1 1 d D U . . .
H33B H 1.279879 0.295318 1.125666 0.099 Uiso 1 1 calc R U . . .
C34B C 1.33216(14) 0.31752(14) 1.15385(11) 0.0873(12) Uani 1 1 d D U . . .
H34B H 1.343445 0.288917 1.159429 0.105 Uiso 1 1 calc R U . . .
C35B C 1.35218(14) 0.35561(13) 1.16549(10) 0.0810(11) Uani 1 1 d D U . . .
H35B H 1.377132 0.353695 1.179504 0.097 Uiso 1 1 calc R U . . .
C36B C 1.33532(12) 0.39696(13) 1.15639(10) 0.0716(9) Uani 1 1 d D U . . .
H36B H 1.349064 0.423209 1.164728 0.086 Uiso 1 1 calc R U . . .
N41B N 1.23461(9) 0.41320(10) 1.09344(8) 0.0675(7) Uani 1 1 d D U . . .
N42B N 1.19818(10) 0.41022(11) 1.07423(8) 0.0762(8) Uani 1 1 d D U . . .
C43B C 1.18503(15) 0.36763(15) 1.07140(13) 0.0965(14) Uani 1 1 d D U . . .
H43B H 1.161524 0.357298 1.057956 0.116 Uiso 1 1 calc R U . . .
C44B C 1.21183(16) 0.34184(14) 1.09152(13) 0.0954(14) Uani 1 1 d D U . . .
H44B H 1.209778 0.310778 1.096019 0.115 Uiso 1 1 calc R U . . .
C45B C 1.24251(12) 0.37100(12) 1.10383(10) 0.0759(10) Uani 1 1 d D U . . .
C46B C 1.18299(11) 0.44855(13) 1.05438(10) 0.0711(9) Uani 1 1 d . U . . .
H46C H 1.188918 0.476291 1.067335 0.085 Uiso 1 1 calc R U . . .
H46D H 1.152936 0.446042 1.049516 0.085 Uiso 1 1 calc R U . . .
C51B C 1.19099(9) 0.52529(10) 0.94613(8) 0.0559(7) Uani 1 1 d D U . . .
C52B C 1.16291(10) 0.55565(10) 0.95533(8) 0.0590(7) Uani 1 1 d D U . . .
H52B H 1.153385 0.578689 0.940338 0.071 Uiso 1 1 calc R U . . .
C53B C 1.14796(11) 0.55322(11) 0.98672(8) 0.0626(8) Uani 1 1 d D U . . .
H53B H 1.129047 0.575019 0.992774 0.075 Uiso 1 1 calc R U . . .
C54B C 1.16048(10) 0.51970(11) 1.00855(9) 0.0609(7) Uani 1 1 d D U . . .
H54B H 1.149642 0.517794 1.029339 0.073 Uiso 1 1 calc R U . . .
C55B C 1.18955(9) 0.48800(10) 1.00001(9) 0.0584(7) Uani 1 1 d D U . . .
C56B C 1.20580(9) 0.49087(10) 0.96881(9) 0.0580(7) Uani 1 1 d D U . . .
C61B C 1.23550(10) 0.45941(11) 0.96094(10) 0.0638(8) Uani 1 1 d D U . . .
H61B H 1.247127 0.461667 0.940499 0.077 Uiso 1 1 calc R U . . .
C62B C 1.24755(11) 0.42574(12) 0.98267(10) 0.0728(9) Uani 1 1 d D U . . .
H62B H 1.267550 0.404853 0.977142 0.087 Uiso 1 1 calc R U . . .
C63B C 1.23070(11) 0.42160(12) 1.01320(10) 0.0719(9) Uani 1 1 d D U . . .
H63B H 1.239097 0.397723 1.027807 0.086 Uiso 1 1 calc R U . . .
C64B C 1.20226(10) 0.45185(11) 1.02189(9) 0.0649(8) Uani 1 1 d D U . . .
N11C N 1.23453(9) 0.47129(9) 1.15508(8) 0.0637(7) Uani 1 1 d D U . . .
C12C C 1.25015(10) 0.49706(11) 1.18078(9) 0.0617(8) Uani 1 1 d D U . . .
C13C C 1.22680(12) 0.50952(12) 1.20611(10) 0.0724(9) Uani 1 1 d D U . . .
H13C H 1.238190 0.527788 1.223891 0.087 Uiso 1 1 calc R U . . .
C14C C 1.18693(12) 0.49486(13) 1.20489(11) 0.0753(10) Uani 1 1 d D U . . .
H14C H 1.170297 0.503518 1.221621 0.090 Uiso 1 1 calc R U . . .
C15C C 1.17146(12) 0.46780(13) 1.17946(11) 0.0765(10) Uani 1 1 d D U . . .
H15C H 1.144407 0.456381 1.178717 0.092 Uiso 1 1 calc R U . . .
C16C C 1.19590(11) 0.45746(13) 1.15500(10) 0.0704(9) Uani 1 1 d D U . . .
H16C H 1.184659 0.439450 1.137012 0.084 Uiso 1 1 calc R U . . .
N21C N 1.31145(8) 0.49875(9) 1.15295(7) 0.0616(6) Uani 1 1 d D U . . .
N22C N 1.35103(9) 0.51084(11) 1.16043(8) 0.0727(8) Uani 1 1 d D U . . .
C23C C 1.35754(14) 0.52763(17) 1.19121(11) 0.0877(12) Uani 1 1 d D U . . .
H23C H 1.383200 0.537265 1.201760 0.105 Uiso 1 1 calc R U . . .
C24C C 1.32134(13) 0.52862(16) 1.20487(11) 0.0845(11) Uani 1 1 d D U . . .
H24C H 1.316270 0.539656 1.226043 0.101 Uiso 1 1 calc R U . . .
C25C C 1.29328(11) 0.50953(12) 1.18036(9) 0.0678(8) Uani 1 1 d D U . . .
C26C C 1.38032(11) 0.50564(14) 1.13555(10) 0.0719(9) Uani 1 1 d . U . . .
H26E H 1.375161 0.476873 1.123752 0.086 Uiso 1 1 calc R U . . .
H26F H 1.408480 0.504859 1.146862 0.086 Uiso 1 1 calc R U . . .
N31C N 1.55927(8) 0.66464(9) 0.99587(8) 0.0651(7) Uani 1 1 d D U . . .
C32C C 1.54477(10) 0.64719(10) 0.96661(9) 0.0594(7) Uani 1 1 d D U . . .
C33C C 1.56633(11) 0.64900(12) 0.93887(10) 0.0708(9) Uani 1 1 d D U . . .
H33C H 1.555304 0.635843 0.918553 0.085 Uiso 1 1 calc R U . . .
C34C C 1.60388(13) 0.67007(13) 0.94110(12) 0.0826(11) Uani 1 1 d D U . . .
H34C H 1.618823 0.672119 0.922302 0.099 Uiso 1 1 calc R U . . .
C35C C 1.61931(14) 0.68809(15) 0.97114(13) 0.0931(13) Uani 1 1 d D U . . .
H35C H 1.645121 0.702693 0.973440 0.112 Uiso 1 1 calc R U . . .
C36C C 1.59640(11) 0.68449(13) 0.99799(12) 0.0809(11) Uani 1 1 d D U . . .
H36C H 1.607306 0.696515 1.018731 0.097 Uiso 1 1 calc R U . . .
N41C N 1.48335(7) 0.63328(7) 0.99242(6) 0.0499(5) Uani 1 1 d D U . . .
N42C N 1.44681(7) 0.61426(7) 0.98401(6) 0.0515(5) Uani 1 1 d D U . . .
C43C C 1.44417(10) 0.59629(10) 0.95320(8) 0.0570(7) Uani 1 1 d D U . . .
H43C H 1.421237 0.581126 0.942223 0.068 Uiso 1 1 calc R U . . .
C44C C 1.48078(10) 0.60409(10) 0.94079(8) 0.0590(7) Uani 1 1 d D U . . .
H44C H 1.488573 0.595471 0.919783 0.071 Uiso 1 1 calc R U . . .
C45C C 1.50405(9) 0.62747(10) 0.96587(8) 0.0561(7) Uani 1 1 d D U . . .
C46C C 1.41544(8) 0.61344(9) 1.00718(8) 0.0490(6) Uani 1 1 d . U . . .
H46E H 1.388169 0.612013 0.994335 0.059 Uiso 1 1 calc R U . . .
H46F H 1.416881 0.641719 1.019954 0.059 Uiso 1 1 calc R U . . .
C51C C 1.37670(9) 0.54393(11) 1.11044(9) 0.0603(7) Uani 1 1 d D U . . .
C52C C 1.35273(10) 0.58013(11) 1.11461(9) 0.0631(8) Uani 1 1 d D U . . .
H52C H 1.338330 0.582091 1.133707 0.076 Uiso 1 1 calc R U . . .
C53C C 1.34903(10) 0.61461(11) 1.09103(9) 0.0617(8) Uani 1 1 d D U . . .
H53C H 1.332413 0.639871 1.094411 0.074 Uiso 1 1 calc R U . . .
C54C C 1.36895(8) 0.61214(9) 1.06348(8) 0.0536(7) Uani 1 1 d D U . . .
H54C H 1.364874 0.635020 1.047213 0.064 Uiso 1 1 calc R U . . .
C55C C 1.39560(8) 0.57648(9) 1.05836(8) 0.0530(6) Uani 1 1 d D U . . .
C56C C 1.39922(9) 0.54043(10) 1.08226(9) 0.0570(7) Uani 1 1 d D U . . .
C61C C 1.42589(10) 0.50441(11) 1.07707(10) 0.0647(8) Uani 1 1 d D U . . .
H61C H 1.428518 0.480407 1.092502 0.078 Uiso 1 1 calc R U . . .
C62C C 1.44777(10) 0.50364(11) 1.05039(10) 0.0643(8) Uani 1 1 d D U . . .
H62C H 1.465306 0.479043 1.047363 0.077 Uiso 1 1 calc R U . . .
C63C C 1.44475(9) 0.53904(9) 1.02705(9) 0.0584(7) Uani 1 1 d D U . . .
H63C H 1.460249 0.537969 1.008533 0.070 Uiso 1 1 calc R U . . .
C64C C 1.41957(8) 0.57493(9) 1.03099(8) 0.0525(6) Uani 1 1 d D U . . .
N11D N 1.56249(8) 0.69532(10) 1.06925(8) 0.0678(7) Uani 1 1 d D U . . .
C12D C 1.56202(10) 0.74066(12) 1.06787(9) 0.0650(8) Uani 1 1 d D U . . .
C13D C 1.59081(12) 0.76701(15) 1.08670(11) 0.0831(11) Uani 1 1 d D U . . .
H13D H 1.589775 0.798721 1.085352 0.100 Uiso 1 1 calc R U . . .
C14D C 1.62069(14) 0.74584(19) 1.10726(14) 0.1082(16) Uani 1 1 d D U . . .
H14D H 1.641171 0.762906 1.119839 0.130 Uiso 1 1 calc R U . . .
C15D C 1.62090(14) 0.70020(19) 1.10957(15) 0.1102(17) Uani 1 1 d D U . . .
H15D H 1.640845 0.685507 1.124401 0.132 Uiso 1 1 calc R U . . .
C16D C 1.59182(12) 0.67546(16) 1.09015(13) 0.0917(13) Uani 1 1 d D U . . .
H16D H 1.592511 0.643738 1.091561 0.110 Uiso 1 1 calc R U . . .
N21D N 1.50318(7) 0.73177(8) 1.02756(7) 0.0542(6) Uani 1 1 d D U . . .
N22D N 1.47618(8) 0.75903(8) 1.00922(7) 0.0557(6) Uani 1 1 d D U . . .
C23D C 1.48574(11) 0.80222(10) 1.01447(10) 0.0656(8) Uani 1 1 d D U . . .
H23D H 1.471615 0.827091 1.004175 0.079 Uiso 1 1 calc R U . . .
C24D C 1.51923(11) 0.80418(11) 1.03714(10) 0.0687(9) Uani 1 1 d D U . . .
H24D H 1.532911 0.830232 1.045926 0.082 Uiso 1 1 calc R U . . .
C25D C 1.52924(9) 0.75952(10) 1.04476(9) 0.0590(7) Uani 1 1 d D U . . .
C26D C 1.44363(9) 0.74145(9) 0.98659(8) 0.0543(7) Uani 1 1 d . U . . .
H26G H 1.421289 0.763777 0.983807 0.065 Uiso 1 1 calc R U . . .
H26H H 1.432667 0.714249 0.996436 0.065 Uiso 1 1 calc R U . . .
N31D N 1.31240(7) 0.66873(9) 0.75130(7) 0.0550(6) Uani 1 1 d D U . . .
C32D C 1.31380(9) 0.62523(10) 0.76051(8) 0.0556(7) Uani 1 1 d D U . . .
C33D C 1.28619(11) 0.59356(12) 0.74643(9) 0.0682(9) Uani 1 1 d D U . . .
H33D H 1.287587 0.563237 0.753461 0.082 Uiso 1 1 calc R U . . .
C34D C 1.25650(11) 0.60777(13) 0.72174(10) 0.0745(10) Uani 1 1 d D U . . .
H34D H 1.236934 0.587045 0.711947 0.089 Uiso 1 1 calc R U . . .
C35D C 1.25527(11) 0.65134(13) 0.71146(9) 0.0683(9) Uani 1 1 d D U . . .
H35D H 1.235306 0.661137 0.694368 0.082 Uiso 1 1 calc R U . . .
C36D C 1.28440(9) 0.68141(12) 0.72688(9) 0.0619(8) Uani 1 1 d D U . . .
H36D H 1.284075 0.711652 0.719645 0.074 Uiso 1 1 calc R U . . .
N41D N 1.36832(8) 0.64794(9) 0.80132(6) 0.0551(6) Uani 1 1 d D U . . .
N42D N 1.39708(8) 0.62772(9) 0.82262(7) 0.0618(6) Uani 1 1 d D U . . .
C43D C 1.39341(13) 0.58281(12) 0.82161(11) 0.0762(10) Uani 1 1 d D U . . .
H43D H 1.410135 0.561958 0.834443 0.091 Uiso 1 1 calc R U . . .
C44D C 1.36095(12) 0.57271(12) 0.79856(10) 0.0724(9) Uani 1 1 d D U . . .
H44D H 1.350569 0.543920 0.792373 0.087 Uiso 1 1 calc R U . . .
C45D C 1.34664(10) 0.61414(10) 0.78625(8) 0.0586(7) Uani 1 1 d D U . . .
C46D C 1.42741(10) 0.65348(12) 0.84357(9) 0.0606(7) Uani 1 1 d . U . . .
H46G H 1.434351 0.680686 0.831400 0.073 Uiso 1 1 calc R U . . .
H46H H 1.452641 0.635382 0.847792 0.073 Uiso 1 1 calc R U . . .
C51D C 1.45634(9) 0.72973(9) 0.95257(8) 0.0530(6) Uani 1 1 d D U . . .
C52D C 1.49361(9) 0.74289(10) 0.94327(9) 0.0567(7) Uani 1 1 d D U . . .
H52D H 1.511733 0.759826 0.958187 0.068 Uiso 1 1 calc R U . . .
C53D C 1.50513(9) 0.73150(10) 0.91183(9) 0.0600(7) Uani 1 1 d D U . . .
H53D H 1.530947 0.740892 0.905750 0.072 Uiso 1 1 calc R U . . .
C54D C 1.47976(9) 0.70720(10) 0.89008(8) 0.0560(7) Uani 1 1 d D U . . .
H54D H 1.488193 0.699563 0.869078 0.067 Uiso 1 1 calc R U . . .
C55D C 1.44082(8) 0.69310(9) 0.89835(8) 0.0516(6) Uani 1 1 d D U . . .
C56D C 1.42880(8) 0.70555(9) 0.93021(8) 0.0499(6) Uani 1 1 d D U . . .
C61D C 1.38958(8) 0.69160(10) 0.93850(8) 0.0532(6) Uani 1 1 d D U . . .
H61D H 1.380720 0.700149 0.959166 0.064 Uiso 1 1 calc R U . . .
C62D C 1.36454(9) 0.66594(10) 0.91687(8) 0.0553(7) Uani 1 1 d D U . . .
H62D H 1.338696 0.656526 0.922863 0.066 Uiso 1 1 calc R U . . .
C63D C 1.37677(9) 0.65346(10) 0.88592(8) 0.0556(7) Uani 1 1 d D U . . .
H63D H 1.359269 0.635196 0.871473 0.067 Uiso 1 1 calc R U . . .
C64D C 1.41357(9) 0.66722(10) 0.87626(8) 0.0534(6) Uani 1 1 d D U . . .
N11E N 1.40207(8) 0.69737(11) 0.74534(7) 0.0637(7) Uani 1 1 d D U . . .
C12E C 1.40368(10) 0.72575(14) 0.72022(9) 0.0682(9) Uani 1 1 d D U . . .
C13E C 1.43176(13) 0.71991(18) 0.69608(10) 0.0878(12) Uani 1 1 d D U . . .
H13E H 1.433018 0.740969 0.678664 0.105 Uiso 1 1 calc R U . . .
C14E C 1.45682(12) 0.6835(2) 0.69848(11) 0.0969(14) Uani 1 1 d D U . . .
H14E H 1.475211 0.678294 0.682269 0.116 Uiso 1 1 calc R U . . .
C15E C 1.45535(12) 0.6548(2) 0.72396(11) 0.0986(15) Uani 1 1 d D U . . .
H15E H 1.472879 0.629497 0.725989 0.118 Uiso 1 1 calc R U . . .
C16E C 1.42794(10) 0.66261(15) 0.74731(9) 0.0751(10) Uani 1 1 d D U . . .
H16E H 1.427573 0.642452 0.765394 0.090 Uiso 1 1 calc R U . . .
N21E N 1.34711(8) 0.76399(9) 0.74202(7) 0.0617(6) Uani 1 1 d D U . . .
N22E N 1.32174(10) 0.79872(10) 0.73317(8) 0.0710(7) Uani 1 1 d D U . . .
C23E C 1.33266(16) 0.81881(14) 0.70536(10) 0.0870(12) Uani 1 1 d D U . . .
H23E H 1.319884 0.844298 0.694815 0.104 Uiso 1 1 calc R U . . .
C24E C 1.36518(16) 0.79609(14) 0.69517(10) 0.0880(12) Uani 1 1 d D U . . .
H24E H 1.379010 0.802190 0.676207 0.106 Uiso 1 1 calc R U . . .
C25E C 1.37396(12) 0.76171(13) 0.71863(8) 0.0685(8) Uani 1 1 d D U . . .
C26E C 1.29312(11) 0.81470(12) 0.75531(10) 0.0707(9) Uani 1 1 d . U . . .
H26I H 1.281191 0.788753 0.766054 0.085 Uiso 1 1 calc R U . . .
H26J H 1.270551 0.830732 0.742229 0.085 Uiso 1 1 calc R U . . .
N31E N 1.19192(9) 1.03505(10) 0.92589(8) 0.0656(7) Uani 1 1 d D U . . .
C32E C 1.20040(10) 1.00113(11) 0.94729(9) 0.0588(7) Uani 1 1 d D U . . .
C33E C 1.18305(11) 0.99733(12) 0.97712(9) 0.0662(8) Uani 1 1 d D U . . .
H33E H 1.188500 0.971965 0.990990 0.079 Uiso 1 1 calc R U . . .
C34E C 1.15765(12) 1.03134(15) 0.98616(10) 0.0789(10) Uani 1 1 d D U . . .
H34E H 1.146107 1.030367 1.006687 0.095 Uiso 1 1 calc R U . . .
C35E C 1.14964(13) 1.06653(14) 0.96453(10) 0.0818(11) Uani 1 1 d D U . . .
H35E H 1.132371 1.090328 0.969960 0.098 Uiso 1 1 calc R U . . .
C36E C 1.16691(12) 1.06696(13) 0.93487(10) 0.0778(10) Uani 1 1 d D U . . .
H36E H 1.160654 1.091247 0.920098 0.093 Uiso 1 1 calc R U . . .
N41E N 1.24975(8) 0.97594(9) 0.91127(7) 0.0576(6) Uani 1 1 d D U . . .
N42E N 1.27815(8) 0.94268(9) 0.91136(8) 0.0634(7) Uani 1 1 d D U . . .
C43E C 1.27626(11) 0.91516(12) 0.93752(10) 0.0697(9) Uani 1 1 d D U . . .
H43E H 1.293169 0.889845 0.942766 0.084 Uiso 1 1 calc R U . . .
C44E C 1.24600(11) 0.93002(11) 0.95498(9) 0.0677(9) Uani 1 1 d D U . . .
H44E H 1.236923 0.917053 0.974328 0.081 Uiso 1 1 calc R U . . .
C45E C 1.23087(9) 0.96890(10) 0.93825(8) 0.0580(7) Uani 1 1 d D U . . .
C46E C 1.30372(10) 0.93537(11) 0.88484(9) 0.0631(8) Uani 1 1 d . U . . .
H46I H 1.329790 0.921579 0.894172 0.076 Uiso 1 1 calc R U . . .
H46J H 1.310224 0.964628 0.875214 0.076 Uiso 1 1 calc R U . . .
C51E C 1.31286(10) 0.84575(10) 0.78191(9) 0.0599(7) Uani 1 1 d D U . . .
C52E C 1.35322(10) 0.85749(11) 0.78304(9) 0.0635(8) Uani 1 1 d D U . . .
H52E H 1.369573 0.845515 0.767166 0.076 Uiso 1 1 calc R U . . .
C53E C 1.37087(10) 0.88732(11) 0.80764(9) 0.0624(8) Uani 1 1 d D U . . .
H53E H 1.398577 0.896201 0.807260 0.075 Uiso 1 1 calc R U . . .
C54E C 1.34938(9) 0.90336(10) 0.83150(9) 0.0582(7) Uani 1 1 d D U . . .
H54E H 1.361946 0.923049 0.847906 0.070 Uiso 1 1 calc R U . . .
C55E C 1.30724(9) 0.89059(10) 0.83209(9) 0.0570(7) Uani 1 1 d D U . . .
C56E C 1.28870(9) 0.86288(10) 0.80674(9) 0.0610(8) Uani 1 1 d D U . . .
C61E C 1.24649(10) 0.85076(12) 0.80666(11) 0.0723(9) Uani 1 1 d D U . . .
H61E H 1.233403 0.833074 0.789200 0.087 Uiso 1 1 calc R U . . .
C62E C 1.22534(10) 0.86495(12) 0.83199(12) 0.0773(10) Uani 1 1 d D U . . .
H62E H 1.197554 0.856386 0.832378 0.093 Uiso 1 1 calc R U . . .
C63E C 1.24390(10) 0.89174(11) 0.85716(11) 0.0723(9) Uani 1 1 d D U . . .
H63E H 1.228484 0.900703 0.874610 0.087 Uiso 1 1 calc R U . . .
C64E C 1.28405(9) 0.90584(10) 0.85775(9) 0.0617(8) Uani 1 1 d D U . . .
N11F N 1.12477(8) 0.45636(8) 0.89141(7) 0.0574(6) Uani 1 1 d D U . . .
C12F C 1.11225(10) 0.45463(10) 0.92137(9) 0.0592(7) Uani 1 1 d D U . . .
C13F C 1.12751(11) 0.42364(11) 0.94477(10) 0.0691(9) Uani 1 1 d D U . . .
H13F H 1.117607 0.422871 0.965964 0.083 Uiso 1 1 calc R U . . .
C14F C 1.15696(12) 0.39407(11) 0.93723(11) 0.0757(10) Uani 1 1 d D U . . .
H14F H 1.168429 0.373207 0.953252 0.091 Uiso 1 1 calc R U . . .
C15F C 1.16959(11) 0.39522(12) 0.90593(11) 0.0745(10) Uani 1 1 d D U . . .
H15F H 1.189277 0.374367 0.899776 0.089 Uiso 1 1 calc R U . . .
C16F C 1.15362(10) 0.42654(10) 0.88383(10) 0.0655(8) Uani 1 1 d D U . . .
H16F H 1.162958 0.427573 0.862431 0.079 Uiso 1 1 calc R U . . .
N21F N 1.07061(8) 0.51887(8) 0.90512(7) 0.0574(6) Uani 1 1 d D U . . .
N22F N 1.03859(8) 0.54110(9) 0.91609(8) 0.0630(7) Uani 1 1 d D U . . .
C23F C 1.02965(13) 0.52432(12) 0.94532(10) 0.0752(10) Uani 1 1 d D U . . .
H23F H 1.008851 0.534961 0.957940 0.090 Uiso 1 1 calc R U . . .
C24F C 1.05549(12) 0.48946(12) 0.95377(10) 0.0725(9) Uani 1 1 d D U . . .
H24F H 1.056347 0.471110 0.972964 0.087 Uiso 1 1 calc R U . . .
C25F C 1.08053(10) 0.48680(10) 0.92776(9) 0.0601(7) Uani 1 1 d D U . . .
C26F C 1.02216(11) 0.58211(11) 0.89977(10) 0.0648(8) Uani 1 1 d . U . . .
H26K H 0.993042 0.585354 0.903612 0.078 Uiso 1 1 calc R U . . .
H26L H 1.023503 0.579445 0.875564 0.078 Uiso 1 1 calc R U . . .
N31F N 0.96284(8) 0.90385(8) 0.94823(7) 0.0556(6) Uani 1 1 d D U . . .
C32F C 0.97743(8) 0.91819(10) 0.91998(8) 0.0527(6) Uani 1 1 d D U . . .
C33F C 0.96548(10) 0.95805(10) 0.90473(9) 0.0582(7) Uani 1 1 d D U . . .
H33F H 0.976067 0.966925 0.884799 0.070 Uiso 1 1 calc R U . . .
C34F C 0.93773(10) 0.98487(11) 0.91907(9) 0.0653(8) Uani 1 1 d D U . . .
H34F H 0.928671 1.012239 0.908905 0.078 Uiso 1 1 calc R U . . .
C35F C 0.92345(11) 0.97131(11) 0.94823(10) 0.0685(9) Uani 1 1 d D U . . .
H35F H 0.904886 0.989444 0.958767 0.082 Uiso 1 1 calc R U . . .
C36F C 0.93667(10) 0.93075(11) 0.96190(9) 0.0609(8) Uani 1 1 d D U . . .
H36F H 0.926674 0.921549 0.981997 0.073 Uiso 1 1 calc R U . . .
N41F N 1.01831(7) 0.85075(8) 0.92376(6) 0.0509(5) Uani 1 1 d D U . . .
N42F N 1.04553(7) 0.83090(8) 0.90552(7) 0.0526(5) Uani 1 1 d D U . . .
C43F C 1.05191(10) 0.85545(10) 0.87848(8) 0.0575(7) Uani 1 1 d D U . . .
H43F H 1.070133 0.848387 0.862507 0.069 Uiso 1 1 calc R U . . .
C44F C 1.02729(9) 0.89223(10) 0.87841(8) 0.0568(7) Uani 1 1 d D U . . .
H44F H 1.024643 0.915605 0.862453 0.068 Uiso 1 1 calc R U . . .
C45F C 1.00700(9) 0.88823(9) 0.90654(8) 0.0523(6) Uani 1 1 d D U . . .
C46F C 1.06482(9) 0.78840(9) 0.91544(8) 0.0531(7) Uani 1 1 d . U . . .
H46K H 1.067095 0.786009 0.939917 0.064 Uiso 1 1 calc R U . . .
H46L H 1.092860 0.787946 0.908558 0.064 Uiso 1 1 calc R U . . .
C51F C 1.04534(10) 0.62357(10) 0.91236(9) 0.0587(7) Uani 1 1 d D U . . .
C52F C 1.07735(10) 0.62042(10) 0.93678(9) 0.0620(8) Uani 1 1 d D U . . .
H52F H 1.084632 0.591938 0.945964 0.074 Uiso 1 1 calc R U . . .
C53F C 1.09971(10) 0.65842(10) 0.94859(9) 0.0635(8) Uani 1 1 d D U . . .
H53F H 1.122195 0.655280 0.965134 0.076 Uiso 1 1 calc R U . . .
C54F C 1.08897(9) 0.69988(10) 0.93620(8) 0.0582(7) Uani 1 1 d D U . . .
H54F H 1.104369 0.725350 0.943977 0.070 Uiso 1 1 calc R U . . .
C55F C 1.05522(9) 0.70514(9) 0.91196(8) 0.0529(6) Uani 1 1 d D U . . .
C56F C 1.03360(9) 0.66624(10) 0.89916(8) 0.0557(7) Uani 1 1 d D U . . .
C61F C 0.99932(9) 0.67186(11) 0.87433(8) 0.0585(7) Uani 1 1 d D U . . .
H61F H 0.984713 0.646475 0.865359 0.070 Uiso 1 1 calc R U . . .
C62F C 0.98797(10) 0.71359(11) 0.86381(9) 0.0624(8) Uani 1 1 d D U . . .
H62F H 0.965551 0.716990 0.847240 0.075 Uiso 1 1 calc R U . . .
C63F C 1.00860(9) 0.75183(11) 0.87685(8) 0.0587(7) Uani 1 1 d D U . . .
H63F H 0.999726 0.780610 0.869199 0.070 Uiso 1 1 calc R U . . .
C64F C 1.04137(9) 0.74812(10) 0.90049(8) 0.0533(6) Uani 1 1 d D U . . .
B11 B 1.33161(11) 0.54536(13) 0.93060(10) 0.0618(9) Uani 1 1 d D U . . .
F12 F 1.29849(6) 0.57323(8) 0.92314(6) 0.0778(6) Uani 1 1 d D U . . .
F13 F 1.31861(8) 0.50144(8) 0.93137(8) 0.0972(8) Uani 1 1 d D U . . .
F14 F 1.35863(6) 0.55054(6) 0.90666(5) 0.0673(5) Uani 1 1 d D U . . .
F15 F 1.35186(7) 0.55601(9) 0.96119(6) 0.0856(6) Uani 1 1 d D U . . .
B21 B 1.14100(12) 0.77099(13) 0.83543(12) 0.0698(10) Uani 1 1 d D U . . .
F22 F 1.10340(10) 0.75361(12) 0.82446(14) 0.175(2) Uani 1 1 d D U . . .
F23 F 1.16601(9) 0.73723(9) 0.84970(8) 0.1041(8) Uani 1 1 d D U . . .
F24 F 1.15934(12) 0.78447(12) 0.80714(9) 0.1310(11) Uani 1 1 d D U . . .
F25 F 1.13727(9) 0.80710(8) 0.85391(8) 0.1048(9) Uani 1 1 d D U . . .
B31 B 1.39129(17) 0.86164(17) 0.94304(14) 0.0910(14) Uani 1 1 d D U . . .
F32 F 1.35634(8) 0.85074(9) 0.92121(7) 0.0965(7) Uani 1 1 d D U . . .
F33 F 1.42378(10) 0.8456(2) 0.93077(14) 0.243(4) Uani 1 1 d D U . . .
F34 F 1.38796(14) 0.83954(13) 0.97261(10) 0.1526(15) Uani 1 1 d D U . . .
F35 F 1.39038(14) 0.90621(11) 0.94827(10) 0.1421(13) Uani 1 1 d D U . . .
B41 B 1.51003(17) 0.5618(2) 0.85079(18) 0.1110(18) Uani 1 1 d D U . . .
F42 F 1.49652(9) 0.58335(10) 0.81883(7) 0.1039(8) Uani 1 1 d D U . . .
F43 F 1.47711(12) 0.55554(11) 0.86625(8) 0.1256(11) Uani 1 1 d D U . . .
F44 F 1.53379(19) 0.5931(3) 0.86607(13) 0.254(4) Uani 1 1 d D U . . .
F45 F 1.52504(14) 0.52019(17) 0.84386(12) 0.1821(19) Uani 1 1 d D U . . .
B51 B 1.07121(12) 0.41765(12) 1.04100(12) 0.0552(10) Uani 0.837(5) 1 d D U P .
.
F52 F 1.03283(8) 0.40948(10) 1.02534(10) 0.1071(13) Uani 0.837(5) 1 d D U P . .
F53 F 1.08067(18) 0.38653(16) 1.06459(12) 0.174(3) Uani 0.837(5) 1 d D U P . .
F54 F 1.09951(13) 0.4175(3) 1.02154(10) 0.203(3) Uani 0.837(5) 1 d D U P . .
F55 F 1.07328(15) 0.45768(16) 1.0569(2) 0.231(4) Uani 0.837(5) 1 d D U P . .
B61 B 1.2837(3) 0.4409(4) 0.7886(2) 0.133(3) Uani 0.754(6) 1 d D U P . .
F62 F 1.24962(15) 0.41951(14) 0.77352(11) 0.1193(15) Uani 0.754(6) 1 d D U P .
.
F63 F 1.2808(3) 0.4394(4) 0.82230(17) 0.231(4) Uani 0.754(6) 1 d D U P . .
F64 F 1.2888(2) 0.4833(2) 0.78088(14) 0.154(2) Uani 0.754(6) 1 d D U P . .
F65 F 1.3138(3) 0.4135(4) 0.7775(2) 0.274(5) Uani 0.754(6) 1 d D U P . .
B71 B 1.0587(2) 0.5331(4) 0.7132(3) 0.138(4) Uani 0.578(6) 1 d D U P . .
F72 F 1.04715(18) 0.5431(3) 0.67912(18) 0.162(3) Uani 0.578(6) 1 d D U P . .
F73 F 1.02687(19) 0.5169(3) 0.72571(18) 0.165(3) Uani 0.578(6) 1 d D U P . .
F74 F 1.0660(2) 0.5739(3) 0.7264(2) 0.186(4) Uani 0.578(6) 1 d D U P . .
F75 F 1.09085(14) 0.5053(2) 0.71517(16) 0.135(2) Uani 0.578(6) 1 d D U P . .
B91 B 1.5101(2) 0.8138(2) 0.7602(2) 0.122(2) Uani 1 1 d D U . . .
F92 F 1.46836(8) 0.83713(7) 0.75853(6) 0.0840(6) Uani 1 1 d D U . . .
F93 F 1.52764(12) 0.80974(14) 0.79356(12) 0.1494(13) Uani 1 1 d D U . . .
F94 F 1.500000 0.77014(10) 0.750000 0.0954(10) Uani 1 2 d DS TU P . .
C11G C 1.28246(10) 0.69527(10) 1.01937(9) 0.0589(8) Uani 0.967(3) 1 d D U P . .
C12G C 1.24090(10) 0.70175(10) 1.02344(9) 0.0585(8) Uani 0.967(3) 1 d D U P . .
C13G C 1.21135(11) 0.68030(12) 1.00254(9) 0.0635(8) Uani 0.967(3) 1 d D U P . .
H13G H 1.183314 0.684972 1.005317 0.076 Uiso 0.967(3) 1 calc R U P . .
C14G C 1.22160(11) 0.65217(12) 0.97765(10) 0.0660(9) Uani 0.967(3) 1 d D U P .
.
H14G H 1.200673 0.637904 0.963498 0.079 Uiso 0.967(3) 1 calc R U P . .
C15G C 1.26212(11) 0.64474(11) 0.97328(9) 0.0628(8) Uani 0.967(3) 1 d D U P . .
H15G H 1.269247 0.625221 0.956297 0.075 Uiso 0.967(3) 1 calc R U P . .
C16G C 1.29212(11) 0.66589(10) 0.99379(9) 0.0595(8) Uani 0.967(3) 1 d D U P . .
H16G H 1.320003 0.660693 0.990749 0.071 Uiso 0.967(3) 1 calc R U P . .
C21G C 1.31783(11) 0.71684(11) 1.03956(10) 0.0650(9) Uani 0.967(3) 1 d D U P .
.
C22G C 1.31198(12) 0.73961(14) 1.07123(10) 0.0757(11) Uani 0.967(3) 1 d D U P .
.
H22A H 1.296730 0.767466 1.066594 0.114 Uiso 0.967(3) 1 calc R U P . .
H22B H 1.338721 0.746415 1.083174 0.114 Uiso 0.967(3) 1 calc R U P . .
H22C H 1.296628 0.720003 1.084849 0.114 Uiso 0.967(3) 1 calc R U P . .
O23G O 1.35160(7) 0.71519(8) 1.02886(7) 0.0694(7) Uani 0.967(3) 1 d D U P . .
O31G O 1.23195(8) 0.72957(8) 1.04817(6) 0.0685(7) Uani 0.967(3) 1 d D U P . .
C32G C 1.19049(12) 0.73933(13) 1.05083(10) 0.0716(10) Uani 0.967(3) 1 d D U P .
.
H32A H 1.176878 0.746904 1.028891 0.107 Uiso 0.967(3) 1 calc R U P . .
H32B H 1.188564 0.764724 1.065880 0.107 Uiso 0.967(3) 1 calc R U P . .
H32C H 1.177190 0.713163 1.059565 0.107 Uiso 0.967(3) 1 calc R U P . .
C11H C 1.09061(16) 0.30914(17) 0.91681(15) 0.0846(14) Uani 0.779(4) 1 d D U P .
.
C12H C 1.09357(18) 0.31532(19) 0.94960(15) 0.0884(15) Uani 0.779(4) 1 d D U P .
.
C13H C 1.0669(2) 0.3412(2) 0.9653(2) 0.122(3) Uani 0.779(4) 1 d D U P . .
H13H H 1.069578 0.344266 0.988705 0.147 Uiso 0.779(4) 1 calc R U P . .
C14H C 1.0351(3) 0.3634(3) 0.9449(3) 0.160(4) Uani 0.779(4) 1 d D U P . .
H14H H 1.015911 0.381606 0.954744 0.192 Uiso 0.779(4) 1 calc R U P . .
C15H C 1.0324(2) 0.3584(2) 0.9114(3) 0.149(4) Uani 0.779(4) 1 d D U P . .
H15H H 1.011267 0.373860 0.898206 0.179 Uiso 0.779(4) 1 calc R U P . .
C16H C 1.0602(2) 0.3306(2) 0.8949(2) 0.129(3) Uani 0.779(4) 1 d D U P . .
H16H H 1.058344 0.327014 0.871476 0.155 Uiso 0.779(4) 1 calc R U P . .
C21H C 1.11866(19) 0.2778(2) 0.89790(15) 0.0885(15) Uani 0.779(4) 1 d D U P . .
C22H C 1.16222(19) 0.27423(19) 0.90993(17) 0.0934(17) Uani 0.779(4) 1 d D U P .
.
H22D H 1.169514 0.297954 0.926160 0.140 Uiso 0.779(4) 1 calc R U P . .
H22E H 1.178687 0.277377 0.891241 0.140 Uiso 0.779(4) 1 calc R U P . .
H22F H 1.167542 0.244995 0.920434 0.140 Uiso 0.779(4) 1 calc R U P . .
O23H O 1.10240(17) 0.2607(2) 0.87422(11) 0.134(2) Uani 0.779(4) 1 d D U P . .
O31H O 1.12497(14) 0.29317(14) 0.96762(11) 0.0953(12) Uani 0.779(4) 1 d D U P .
.
C32H C 1.1303(3) 0.3021(3) 1.00135(17) 0.127(3) Uani 0.779(4) 1 d D U P . .
H32D H 1.153368 0.284594 1.011716 0.191 Uiso 0.779(4) 1 calc R U P . .
H32E H 1.135813 0.334034 1.004864 0.191 Uiso 0.779(4) 1 calc R U P . .
H32F H 1.105369 0.293921 1.011312 0.191 Uiso 0.779(4) 1 calc R U P . .
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 0.0006 '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 0.0167 0.0096 '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 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Co1 N21A 77.20(9) . . ?
N11A Co1 N41D 100.32(10) . . ?
N11A Co1 N11E 95.18(10) . . ?
N21A Co1 N11E 172.08(10) . . ?
N31D Co1 N11A 172.58(10) . . ?
N31D Co1 N21A 96.20(9) . . ?
N31D Co1 N41D 76.76(10) . . ?
N31D Co1 N11E 91.53(10) . . ?
N31D Co1 N21E 93.17(10) . . ?
N41D Co1 N21A 95.72(9) . . ?
N41D Co1 N11E 87.70(11) . . ?
N21E Co1 N11A 91.46(10) . . ?
N21E Co1 N21A 101.24(10) . . ?
N21E Co1 N41D 161.15(11) . . ?
N21E Co1 N11E 76.55(12) . . ?
N31A Co2 N21B 172.22(11) . . ?
N41A Co2 N31A 76.80(10) . . ?
N41A Co2 N21B 102.47(10) . . ?
N41A Co2 N21F 160.40(10) . . ?
N11B Co2 N31A 95.26(12) . . ?
N11B Co2 N41A 93.58(11) . . ?
N11B Co2 N21B 77.02(10) . . ?
N11B Co2 N11F 172.98(10) . . ?
N11B Co2 N21F 99.64(11) . . ?
N11F Co2 N31A 90.83(11) . . ?
N11F Co2 N41A 91.20(11) . . ?
N11F Co2 N21B 96.93(9) . . ?
N11F Co2 N21F 77.10(10) . . ?
N21F Co2 N31A 87.57(11) . . ?
N21F Co2 N21B 94.60(9) . . ?
N31B Co3 N41E 171.38(11) . 7_767 ?
N41B Co3 N31B 75.97(11) . . ?
N41B Co3 N11C 90.94(12) . . ?
N41B Co3 N31E 90.79(12) . 7_767 ?
N41B Co3 N41E 101.65(10) . 7_767 ?
N11C Co3 N31B 93.62(11) . . ?
N11C Co3 N41E 94.70(10) . 7_767 ?
N21C Co3 N31B 88.40(11) . . ?
N21C Co3 N41B 159.94(11) . . ?
N21C Co3 N11C 77.38(11) . . ?
N21C Co3 N31E 103.19(12) . 7_767 ?
N21C Co3 N41E 95.59(11) . 7_767 ?
N31E Co3 N31B 94.91(11) 7_767 . ?
N31E Co3 N11C 171.46(10) 7_767 . ?
N31E Co3 N41E 76.76(10) 7_767 7_767 ?
N41C Co4 N31C 75.16(10) . . ?
N41C Co4 N41F 104.72(9) . 7_767 ?
N11D Co4 N31C 91.38(12) . . ?
N11D Co4 N41C 166.30(11) . . ?
N11D Co4 N21D 77.08(11) . . ?
N11D Co4 N31F 93.87(11) . 7_767 ?
N11D Co4 N41F 88.97(11) . 7_767 ?
N21D Co4 N31C 90.66(10) . . ?
N21D Co4 N41C 100.13(9) . . ?
N21D Co4 N31F 169.74(11) . 7_767 ?
N21D Co4 N41F 98.36(9) . 7_767 ?
N31F Co4 N31C 94.41(10) 7_767 . ?
N31F Co4 N41C 89.79(10) 7_767 . ?
N31F Co4 N41F 76.41(9) 7_767 7_767 ?
N41F Co4 N31C 170.82(9) 7_767 . ?
C12A N11A Co1 115.44(19) . . ?
C16A N11A Co1 126.1(2) . . ?
C16A N11A C12A 118.5(3) . . ?
N11A C12A C13A 122.3(3) . . ?
N11A C12A C25A 116.0(3) . . ?
C13A C12A C25A 121.6(3) . . ?
C12A C13A H13A 120.8 . . ?
C12A C13A C14A 118.3(3) . . ?
C14A C13A H13A 120.8 . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.3(3) . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A H15A 120.6 . . ?
C14A C15A C16A 118.8(3) . . ?
C16A C15A H15A 120.6 . . ?
N11A C16A C15A 122.6(4) . . ?
N11A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
N22A N21A Co1 142.80(19) . . ?
C25A N21A Co1 112.30(19) . . ?
C25A N21A N22A 104.9(2) . . ?
N21A N22A C26A 123.0(2) . . ?
C23A N22A N21A 110.8(3) . . ?
C23A N22A C26A 125.9(3) . . ?
N22A C23A H23A 125.8 . . ?
N22A C23A C24A 108.3(3) . . ?
C24A C23A H23A 125.8 . . ?
C23A C24A H24A 127.5 . . ?
C23A C24A C25A 105.0(3) . . ?
C25A C24A H24A 127.5 . . ?
N21A C25A C12A 118.7(3) . . ?
N21A C25A C24A 111.0(3) . . ?
C24A C25A C12A 130.1(3) . . ?
N22A C26A H26A 109.2 . . ?
N22A C26A H26B 109.2 . . ?
N22A C26A C51A 112.2(3) . . ?
H26A C26A H26B 107.9 . . ?
C51A C26A H26A 109.2 . . ?
C51A C26A H26B 109.2 . . ?
C32A N31A Co2 114.3(2) . . ?
C36A N31A Co2 128.1(2) . . ?
C36A N31A C32A 117.6(3) . . ?
N31A C32A C33A 121.7(3) . . ?
N31A C32A C45A 115.5(3) . . ?
C33A C32A C45A 122.7(3) . . ?
C32A C33A H33A 120.3 . . ?
C34A C33A C32A 119.5(4) . . ?
C34A C33A H33A 120.3 . . ?
C33A C34A H34A 120.2 . . ?
C33A C34A C35A 119.5(4) . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A H35A 121.2 . . ?
C34A C35A C36A 117.6(4) . . ?
C36A C35A H35A 121.2 . . ?
N31A C36A C35A 124.1(4) . . ?
N31A C36A H36A 117.9 . . ?
C35A C36A H36A 117.9 . . ?
N42A N41A Co2 139.6(2) . . ?
C45A N41A Co2 113.5(2) . . ?
C45A N41A N42A 106.2(3) . . ?
N41A N42A C43A 110.9(3) . . ?
N41A N42A C46A 121.3(3) . . ?
C43A N42A C46A 127.8(3) . . ?
N42A C43A H43A 126.3 . . ?
N42A C43A C44A 107.4(3) . . ?
C44A C43A H43A 126.3 . . ?
C43A C44A H44A 127.2 . . ?
C43A C44A C45A 105.6(3) . . ?
C45A C44A H44A 127.2 . . ?
N41A C45A C32A 119.7(3) . . ?
N41A C45A C44A 109.9(3) . . ?
C44A C45A C32A 130.4(3) . . ?
N42A C46A H46A 108.7 . . ?
N42A C46A H46B 108.7 . . ?
N42A C46A C64A 114.1(3) . . ?
H46A C46A H46B 107.6 . . ?
C64A C46A H46A 108.7 . . ?
C64A C46A H46B 108.7 . . ?
C52A C51A C26A 121.3(3) . . ?
C52A C51A C56A 119.9(3) . . ?
C56A C51A C26A 118.8(3) . . ?
C51A C52A H52A 119.1 . . ?
C51A C52A C53A 121.8(3) . . ?
C53A C52A H52A 119.1 . . ?
C52A C53A H53A 119.9 . . ?
C54A C53A C52A 120.2(3) . . ?
C54A C53A H53A 119.9 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.1(3) . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C56A 120.1(3) . . ?
C54A C55A C64A 121.1(3) . . ?
C56A C55A C64A 118.8(3) . . ?
C55A C56A C51A 117.9(3) . . ?
C61A C56A C51A 122.4(3) . . ?
C61A C56A C55A 119.7(3) . . ?
C56A C61A H61A 120.1 . . ?
C62A C61A C56A 119.8(3) . . ?
C62A C61A H61A 120.1 . . ?
C61A C62A H62A 119.3 . . ?
C61A C62A C63A 121.3(3) . . ?
C63A C62A H62A 119.3 . . ?
C62A C63A H63A 119.9 . . ?
C64A C63A C62A 120.1(3) . . ?
C64A C63A H63A 119.9 . . ?
C55A C64A C46A 117.6(3) . . ?
C63A C64A C46A 122.4(3) . . ?
C63A C64A C55A 120.1(3) . . ?
C12B N11B Co2 116.0(2) . . ?
C16B N11B Co2 125.5(2) . . ?
C16B N11B C12B 118.4(3) . . ?
N11B C12B C13B 122.5(3) . . ?
N11B C12B C25B 115.5(3) . . ?
C13B C12B C25B 121.9(3) . . ?
C12B C13B H13B 121.0 . . ?
C12B C13B C14B 118.1(4) . . ?
C14B C13B H13B 121.0 . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B C13B 119.5(4) . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B H15B 120.2 . . ?
C14B C15B C16B 119.6(4) . . ?
C16B C15B H15B 120.2 . . ?
N11B C16B C15B 121.8(4) . . ?
N11B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
N22B N21B Co2 142.43(19) . . ?
C25B N21B Co2 112.6(2) . . ?
C25B N21B N22B 104.9(2) . . ?
N21B N22B C26B 123.0(2) . . ?
C23B N22B N21B 110.3(3) . . ?
C23B N22B C26B 126.0(3) . . ?
N22B C23B H23B 126.1 . . ?
N22B C23B C24B 107.8(3) . . ?
C24B C23B H23B 126.1 . . ?
C23B C24B H24B 127.2 . . ?
C23B C24B C25B 105.6(3) . . ?
C25B C24B H24B 127.2 . . ?
N21B C25B C12B 118.0(3) . . ?
N21B C25B C24B 111.4(3) . . ?
C24B C25B C12B 130.6(3) . . ?
N22B C26B H26C 109.1 . . ?
N22B C26B H26D 109.1 . . ?
N22B C26B C51B 112.4(3) . . ?
H26C C26B H26D 107.8 . . ?
C51B C26B H26C 109.1 . . ?
C51B C26B H26D 109.1 . . ?
C32B N31B Co3 115.5(2) . . ?
C32B N31B C36B 117.6(3) . . ?
C36B N31B Co3 126.8(3) . . ?
N31B C32B C33B 123.8(4) . . ?
N31B C32B C45B 115.0(3) . . ?
C33B C32B C45B 121.2(4) . . ?
C32B C33B H33B 121.4 . . ?
C32B C33B C34B 117.2(4) . . ?
C34B C33B H33B 121.4 . . ?
C33B C34B H34B 120.2 . . ?
C35B C34B C33B 119.7(4) . . ?
C35B C34B H34B 120.2 . . ?
C34B C35B H35B 120.6 . . ?
C34B C35B C36B 118.8(4) . . ?
C36B C35B H35B 120.6 . . ?
N31B C36B C35B 122.8(4) . . ?
N31B C36B H36B 118.6 . . ?
C35B C36B H36B 118.6 . . ?
N42B N41B Co3 138.4(2) . . ?
C45B N41B Co3 116.3(2) . . ?
C45B N41B N42B 104.3(3) . . ?
N41B N42B C46B 119.6(3) . . ?
C43B N42B N41B 111.5(3) . . ?
C43B N42B C46B 127.4(3) . . ?
N42B C43B H43B 126.3 . . ?
N42B C43B C44B 107.4(4) . . ?
C44B C43B H43B 126.3 . . ?
C43B C44B H44B 127.5 . . ?
C43B C44B C45B 105.0(4) . . ?
C45B C44B H44B 127.5 . . ?
N41B C45B C32B 116.7(3) . . ?
N41B C45B C44B 111.5(3) . . ?
C44B C45B C32B 131.8(3) . . ?
N42B C46B H46C 109.1 . . ?
N42B C46B H46D 109.1 . . ?
N42B C46B C64B 112.3(3) . . ?
H46C C46B H46D 107.9 . . ?
C64B C46B H46C 109.1 . . ?
C64B C46B H46D 109.1 . . ?
C52B C51B C26B 120.9(3) . . ?
C52B C51B C56B 119.6(3) . . ?
C56B C51B C26B 119.5(3) . . ?
C51B C52B H52B 119.4 . . ?
C51B C52B C53B 121.1(3) . . ?
C53B C52B H52B 119.4 . . ?
C52B C53B H53B 119.7 . . ?
C54B C53B C52B 120.6(3) . . ?
C54B C53B H53B 119.7 . . ?
C53B C54B H54B 120.1 . . ?
C53B C54B C55B 119.8(3) . . ?
C55B C54B H54B 120.1 . . ?
C54B C55B C56B 120.1(3) . . ?
C54B C55B C64B 121.0(3) . . ?
C56B C55B C64B 118.9(3) . . ?
C55B C56B C51B 118.7(3) . . ?
C61B C56B C51B 122.0(3) . . ?
C61B C56B C55B 119.3(3) . . ?
C56B C61B H61B 119.9 . . ?
C62B C61B C56B 120.3(4) . . ?
C62B C61B H61B 119.9 . . ?
C61B C62B H62B 119.5 . . ?
C61B C62B C63B 121.0(3) . . ?
C63B C62B H62B 119.5 . . ?
C62B C63B H63B 119.8 . . ?
C64B C63B C62B 120.4(3) . . ?
C64B C63B H63B 119.8 . . ?
C55B C64B C46B 117.6(3) . . ?
C63B C64B C46B 122.3(3) . . ?
C63B C64B C55B 120.1(3) . . ?
C12C N11C Co3 114.8(2) . . ?
C16C N11C Co3 127.2(3) . . ?
C16C N11C C12C 117.6(3) . . ?
N11C C12C C13C 121.7(3) . . ?
N11C C12C C25C 115.2(3) . . ?
C13C C12C C25C 123.1(4) . . ?
C12C C13C H13C 120.6 . . ?
C14C C13C C12C 118.8(4) . . ?
C14C C13C H13C 120.6 . . ?
C13C C14C H14C 120.2 . . ?
C15C C14C C13C 119.6(4) . . ?
C15C C14C H14C 120.2 . . ?
C14C C15C H15C 120.7 . . ?
C14C C15C C16C 118.5(4) . . ?
C16C C15C H15C 120.7 . . ?
N11C C16C C15C 123.7(4) . . ?
N11C C16C H16C 118.1 . . ?
C15C C16C H16C 118.1 . . ?
N22C N21C Co3 140.5(2) . . ?
C25C N21C Co3 114.7(2) . . ?
C25C N21C N22C 104.3(3) . . ?
N21C N22C C26C 120.0(3) . . ?
C23C N22C N21C 111.5(3) . . ?
C23C N22C C26C 128.6(3) . . ?
N22C C23C H23C 125.6 . . ?
N22C C23C C24C 108.9(4) . . ?
C24C C23C H23C 125.6 . . ?
C23C C24C H24C 128.0 . . ?
C23C C24C C25C 103.9(4) . . ?
C25C C24C H24C 128.0 . . ?
N21C C25C C12C 117.2(3) . . ?
N21C C25C C24C 111.4(3) . . ?
C24C C25C C12C 131.3(4) . . ?
N22C C26C H26E 109.3 . . ?
N22C C26C H26F 109.3 . . ?
N22C C26C C51C 111.4(3) . . ?
H26E C26C H26F 108.0 . . ?
C51C C26C H26E 109.3 . . ?
C51C C26C H26F 109.3 . . ?
C32C N31C Co4 116.2(2) . . ?
C32C N31C C36C 117.7(3) . . ?
C36C N31C Co4 126.0(3) . . ?
N31C C32C C33C 122.5(3) . . ?
N31C C32C C45C 114.7(3) . . ?
C33C C32C C45C 122.8(3) . . ?
C32C C33C H33C 120.3 . . ?
C34C C33C C32C 119.4(4) . . ?
C34C C33C H33C 120.3 . . ?
C33C C34C H34C 120.6 . . ?
C35C C34C C33C 118.7(4) . . ?
C35C C34C H34C 120.6 . . ?
C34C C35C H35C 120.6 . . ?
C34C C35C C36C 118.8(4) . . ?
C36C C35C H35C 120.6 . . ?
N31C C36C C35C 122.9(4) . . ?
N31C C36C H36C 118.6 . . ?
C35C C36C H36C 118.6 . . ?
N42C N41C Co4 139.55(19) . . ?
N42C N41C C45C 104.8(2) . . ?
C45C N41C Co4 115.2(2) . . ?
N41C N42C C43C 111.9(3) . . ?
N41C N42C C46C 121.0(2) . . ?
C43C N42C C46C 127.1(3) . . ?
N42C C43C H43C 126.4 . . ?
N42C C43C C44C 107.2(3) . . ?
C44C C43C H43C 126.4 . . ?
C43C C44C H44C 127.6 . . ?
C43C C44C C45C 104.7(3) . . ?
C45C C44C H44C 127.6 . . ?
N41C C45C C32C 118.1(3) . . ?
N41C C45C C44C 111.3(3) . . ?
C44C C45C C32C 130.5(3) . . ?
N42C C46C H46E 108.8 . . ?
N42C C46C H46F 108.8 . . ?
N42C C46C C64C 113.8(2) . . ?
H46E C46C H46F 107.7 . . ?
C64C C46C H46E 108.8 . . ?
C64C C46C H46F 108.8 . . ?
C52C C51C C26C 121.3(3) . . ?
C52C C51C C56C 120.9(3) . . ?
C56C C51C C26C 117.8(3) . . ?
C51C C52C H52C 119.6 . . ?
C51C C52C C53C 120.7(3) . . ?
C53C C52C H52C 119.6 . . ?
C52C C53C H53C 119.8 . . ?
C54C C53C C52C 120.5(3) . . ?
C54C C53C H53C 119.8 . . ?
C53C C54C H54C 119.2 . . ?
C53C C54C C55C 121.6(3) . . ?
C55C C54C H54C 119.2 . . ?
C54C C55C C56C 118.3(3) . . ?
C54C C55C C64C 122.7(3) . . ?
C64C C55C C56C 118.9(3) . . ?
C51C C56C C55C 117.9(3) . . ?
C61C C56C C51C 123.6(3) . . ?
C61C C56C C55C 118.4(3) . . ?
C56C C61C H61C 119.4 . . ?
C62C C61C C56C 121.1(3) . . ?
C62C C61C H61C 119.4 . . ?
C61C C62C H62C 119.6 . . ?
C61C C62C C63C 120.8(3) . . ?
C63C C62C H62C 119.6 . . ?
C62C C63C H63C 119.8 . . ?
C64C C63C C62C 120.5(3) . . ?
C64C C63C H63C 119.8 . . ?
C55C C64C C46C 117.1(2) . . ?
C63C C64C C46C 122.7(3) . . ?
C63C C64C C55C 120.2(3) . . ?
C12D N11D Co4 115.6(2) . . ?
C16D N11D Co4 126.4(3) . . ?
C16D N11D C12D 118.0(3) . . ?
N11D C12D C13D 122.5(4) . . ?
N11D C12D C25D 114.5(3) . . ?
C13D C12D C25D 123.0(3) . . ?
C12D C13D H13D 120.9 . . ?
C14D C13D C12D 118.2(4) . . ?
C14D C13D H13D 120.9 . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D C13D 119.9(4) . . ?
C15D C14D H14D 120.0 . . ?
C14D C15D H15D 120.2 . . ?
C14D C15D C16D 119.6(4) . . ?
C16D C15D H15D 120.2 . . ?
N11D C16D C15D 121.7(4) . . ?
N11D C16D H16D 119.1 . . ?
C15D C16D H16D 119.1 . . ?
N22D N21D Co4 141.32(19) . . ?
C25D N21D Co4 113.6(2) . . ?
C25D N21D N22D 105.0(2) . . ?
N21D N22D C26D 121.9(2) . . ?
C23D N22D N21D 111.1(3) . . ?
C23D N22D C26D 127.0(3) . . ?
N22D C23D H23D 126.0 . . ?
N22D C23D C24D 108.0(3) . . ?
C24D C23D H23D 126.0 . . ?
C23D C24D H24D 127.4 . . ?
C23D C24D C25D 105.3(3) . . ?
C25D C24D H24D 127.4 . . ?
N21D C25D C12D 119.0(3) . . ?
N21D C25D C24D 110.7(3) . . ?
C24D C25D C12D 130.4(3) . . ?
N22D C26D H26G 108.7 . . ?
N22D C26D H26H 108.7 . . ?
N22D C26D C51D 114.0(3) . . ?
H26G C26D H26H 107.6 . . ?
C51D C26D H26G 108.7 . . ?
C51D C26D H26H 108.7 . . ?
C32D N31D Co1 116.2(2) . . ?
C36D N31D Co1 125.2(2) . . ?
C36D N31D C32D 118.6(3) . . ?
N31D C32D C33D 122.6(3) . . ?
N31D C32D C45D 114.7(3) . . ?
C33D C32D C45D 122.8(3) . . ?
C32D C33D H33D 121.1 . . ?
C34D C33D C32D 117.8(3) . . ?
C34D C33D H33D 121.1 . . ?
C33D C34D H34D 119.8 . . ?
C35D C34D C33D 120.5(3) . . ?
C35D C34D H34D 119.8 . . ?
C34D C35D H35D 120.8 . . ?
C34D C35D C36D 118.3(3) . . ?
C36D C35D H35D 120.8 . . ?
N31D C36D C35D 122.1(3) . . ?
N31D C36D H36D 118.9 . . ?
C35D C36D H36D 118.9 . . ?
N42D N41D Co1 140.0(2) . . ?
C45D N41D Co1 113.6(2) . . ?
C45D N41D N42D 104.8(3) . . ?
N41D N42D C46D 121.7(3) . . ?
C43D N42D N41D 111.8(3) . . ?
C43D N42D C46D 126.6(3) . . ?
N42D C43D H43D 126.3 . . ?
N42D C43D C44D 107.4(3) . . ?
C44D C43D H43D 126.3 . . ?
C43D C44D H44D 127.6 . . ?
C43D C44D C45D 104.9(3) . . ?
C45D C44D H44D 127.6 . . ?
N41D C45D C32D 118.1(3) . . ?
N41D C45D C44D 111.1(3) . . ?
C44D C45D C32D 130.8(3) . . ?
N42D C46D H46G 108.8 . . ?
N42D C46D H46H 108.8 . . ?
N42D C46D C64D 114.0(3) . . ?
H46G C46D H46H 107.6 . . ?
C64D C46D H46G 108.8 . . ?
C64D C46D H46H 108.8 . . ?
C52D C51D C26D 121.2(3) . . ?
C52D C51D C56D 120.0(3) . . ?
C56D C51D C26D 118.8(3) . . ?
C51D C52D H52D 119.7 . . ?
C51D C52D C53D 120.6(3) . . ?
C53D C52D H52D 119.7 . . ?
C52D C53D H53D 119.6 . . ?
C54D C53D C52D 120.8(3) . . ?
C54D C53D H53D 119.6 . . ?
C53D C54D H54D 119.6 . . ?
C53D C54D C55D 120.9(3) . . ?
C55D C54D H54D 119.6 . . ?
C54D C55D C56D 118.2(3) . . ?
C54D C55D C64D 122.4(3) . . ?
C64D C55D C56D 119.4(3) . . ?
C51D C56D C55D 119.5(3) . . ?
C51D C56D C61D 122.2(3) . . ?
C61D C56D C55D 118.3(3) . . ?
C56D C61D H61D 119.7 . . ?
C62D C61D C56D 120.6(3) . . ?
C62D C61D H61D 119.7 . . ?
C61D C62D H62D 119.7 . . ?
C61D C62D C63D 120.7(3) . . ?
C63D C62D H62D 119.7 . . ?
C62D C63D H63D 119.5 . . ?
C64D C63D C62D 121.1(3) . . ?
C64D C63D H63D 119.5 . . ?
C55D C64D C46D 118.3(3) . . ?
C63D C64D C46D 121.7(3) . . ?
C63D C64D C55D 119.8(3) . . ?
C12E N11E Co1 115.2(2) . . ?
C12E N11E C16E 117.7(3) . . ?
C16E N11E Co1 127.1(3) . . ?
N11E C12E C13E 121.8(4) . . ?
N11E C12E C25E 115.3(3) . . ?
C13E C12E C25E 122.8(4) . . ?
C12E C13E H13E 120.7 . . ?
C14E C13E C12E 118.6(4) . . ?
C14E C13E H13E 120.7 . . ?
C13E C14E H14E 120.2 . . ?
C15E C14E C13E 119.6(4) . . ?
C15E C14E H14E 120.2 . . ?
C14E C15E H15E 120.2 . . ?
C14E C15E C16E 119.5(5) . . ?
C16E C15E H15E 120.2 . . ?
N11E C16E C15E 122.7(4) . . ?
N11E C16E H16E 118.7 . . ?
C15E C16E H16E 118.6 . . ?
N22E N21E Co1 140.0(2) . . ?
N22E N21E C25E 106.2(3) . . ?
C25E N21E Co1 113.7(2) . . ?
N21E N22E C23E 110.5(3) . . ?
N21E N22E C26E 120.7(3) . . ?
C23E N22E C26E 127.9(4) . . ?
N22E C23E H23E 125.9 . . ?
N22E C23E C24E 108.3(4) . . ?
C24E C23E H23E 125.9 . . ?
C23E C24E H24E 127.2 . . ?
C23E C24E C25E 105.7(4) . . ?
C25E C24E H24E 127.2 . . ?
N21E C25E C12E 119.2(3) . . ?
N21E C25E C24E 109.3(4) . . ?
C24E C25E C12E 131.4(4) . . ?
N22E C26E H26I 109.1 . . ?
N22E C26E H26J 109.1 . . ?
N22E C26E C51E 112.7(3) . . ?
H26I C26E H26J 107.8 . . ?
C51E C26E H26I 109.1 . . ?
C51E C26E H26J 109.1 . . ?
C32E N31E Co3 115.7(2) . 7_767 ?
C36E N31E Co3 126.6(2) . 7_767 ?
C36E N31E C32E 117.1(3) . . ?
N31E C32E C33E 123.0(3) . . ?
N31E C32E C45E 115.9(3) . . ?
C33E C32E C45E 121.0(3) . . ?
C32E C33E H33E 120.7 . . ?
C34E C33E C32E 118.7(3) . . ?
C34E C33E H33E 120.7 . . ?
C33E C34E H34E 120.9 . . ?
C35E C34E C33E 118.1(4) . . ?
C35E C34E H34E 120.9 . . ?
C34E C35E H35E 120.2 . . ?
C34E C35E C36E 119.5(4) . . ?
C36E C35E H35E 120.2 . . ?
N31E C36E C35E 123.4(3) . . ?
N31E C36E H36E 118.3 . . ?
C35E C36E H36E 118.3 . . ?
N42E N41E Co3 142.8(2) . 7_767 ?
C45E N41E Co3 112.08(19) . 7_767 ?
C45E N41E N42E 105.1(2) . . ?
N41E N42E C46E 123.9(3) . . ?
C43E N42E N41E 111.1(3) . . ?
C43E N42E C46E 124.7(3) . . ?
N42E C43E H43E 126.1 . . ?
N42E C43E C44E 107.9(3) . . ?
C44E C43E H43E 126.1 . . ?
C43E C44E H44E 127.4 . . ?
C43E C44E C45E 105.1(3) . . ?
C45E C44E H44E 127.4 . . ?
N41E C45E C32E 119.4(3) . . ?
N41E C45E C44E 110.8(3) . . ?
C44E C45E C32E 129.7(3) . . ?
N42E C46E H46I 109.0 . . ?
N42E C46E H46J 109.0 . . ?
N42E C46E C64E 113.1(3) . . ?
H46I C46E H46J 107.8 . . ?
C64E C46E H46I 109.0 . . ?
C64E C46E H46J 109.0 . . ?
C52E C51E C26E 121.5(3) . . ?
C52E C51E C56E 119.2(3) . . ?
C56E C51E C26E 119.2(3) . . ?
C51E C52E H52E 119.7 . . ?
C51E C52E C53E 120.7(3) . . ?
C53E C52E H52E 119.7 . . ?
C52E C53E H53E 119.2 . . ?
C54E C53E C52E 121.6(3) . . ?
C54E C53E H53E 119.2 . . ?
C53E C54E H54E 120.1 . . ?
C53E C54E C55E 119.7(3) . . ?
C55E C54E H54E 120.1 . . ?
C56E C55E C54E 119.2(3) . . ?
C56E C55E C64E 119.8(3) . . ?
C64E C55E C54E 121.0(3) . . ?
C55E C56E C51E 119.4(3) . . ?
C55E C56E C61E 119.8(3) . . ?
C61E C56E C51E 120.8(3) . . ?
C56E C61E H61E 120.4 . . ?
C62E C61E C56E 119.2(4) . . ?
C62E C61E H61E 120.4 . . ?
C61E C62E H62E 119.6 . . ?
C61E C62E C63E 120.9(3) . . ?
C63E C62E H62E 119.6 . . ?
C62E C63E H63E 118.8 . . ?
C64E C63E C62E 122.3(4) . . ?
C64E C63E H63E 118.8 . . ?
C55E C64E C46E 119.9(3) . . ?
C63E C64E C46E 122.0(3) . . ?
C63E C64E C55E 118.1(3) . . ?
C12F N11F Co2 115.7(2) . . ?
C12F N11F C16F 118.2(3) . . ?
C16F N11F Co2 126.0(2) . . ?
N11F C12F C13F 122.1(3) . . ?
N11F C12F C25F 115.6(3) . . ?
C13F C12F C25F 122.3(3) . . ?
C12F C13F H13F 120.2 . . ?
C14F C13F C12F 119.6(4) . . ?
C14F C13F H13F 120.2 . . ?
C13F C14F H14F 120.7 . . ?
C13F C14F C15F 118.5(4) . . ?
C15F C14F H14F 120.7 . . ?
C14F C15F H15F 120.3 . . ?
C16F C15F C14F 119.4(4) . . ?
C16F C15F H15F 120.3 . . ?
N11F C16F C15F 122.1(4) . . ?
N11F C16F H16F 118.9 . . ?
C15F C16F H16F 118.9 . . ?
N22F N21F Co2 140.0(2) . . ?
C25F N21F Co2 112.7(2) . . ?
C25F N21F N22F 105.5(3) . . ?
N21F N22F C26F 121.5(3) . . ?
C23F N22F N21F 110.6(3) . . ?
C23F N22F C26F 127.1(3) . . ?
N22F C23F H23F 125.7 . . ?
N22F C23F C24F 108.6(3) . . ?
C24F C23F H23F 125.7 . . ?
C23F C24F H24F 127.7 . . ?
C23F C24F C25F 104.6(3) . . ?
C25F C24F H24F 127.7 . . ?
N21F C25F C12F 118.4(3) . . ?
N21F C25F C24F 110.6(3) . . ?
C24F C25F C12F 130.9(3) . . ?
N22F C26F H26K 109.1 . . ?
N22F C26F H26L 109.1 . . ?
N22F C26F C51F 112.5(3) . . ?
H26K C26F H26L 107.8 . . ?
C51F C26F H26K 109.1 . . ?
C51F C26F H26L 109.1 . . ?
C32F N31F Co4 115.85(18) . 7_767 ?
C36F N31F Co4 126.8(2) . 7_767 ?
C36F N31F C32F 117.3(3) . . ?
N31F C32F C33F 122.8(3) . . ?
N31F C32F C45F 115.2(2) . . ?
C33F C32F C45F 122.0(3) . . ?
C32F C33F H33F 120.6 . . ?
C32F C33F C34F 118.7(3) . . ?
C34F C33F H33F 120.6 . . ?
C33F C34F H34F 120.4 . . ?
C35F C34F C33F 119.1(3) . . ?
C35F C34F H34F 120.4 . . ?
C34F C35F H35F 120.6 . . ?
C34F C35F C36F 118.7(3) . . ?
C36F C35F H35F 120.6 . . ?
N31F C36F C35F 123.3(3) . . ?
N31F C36F H36F 118.4 . . ?
C35F C36F H36F 118.4 . . ?
N42F N41F Co4 141.62(19) . 7_767 ?
C45F N41F Co4 113.37(18) . 7_767 ?
C45F N41F N42F 104.1(2) . . ?
N41F N42F C46F 121.6(3) . . ?
C43F N42F N41F 111.8(2) . . ?
C43F N42F C46F 126.6(3) . . ?
N42F C43F H43F 126.4 . . ?
N42F C43F C44F 107.3(3) . . ?
C44F C43F H43F 126.4 . . ?
C43F C44F H44F 127.3 . . ?
C43F C44F C45F 105.3(3) . . ?
C45F C44F H44F 127.3 . . ?
N41F C45F C32F 118.1(3) . . ?
N41F C45F C44F 111.5(2) . . ?
C44F C45F C32F 130.3(3) . . ?
N42F C46F H46K 109.0 . . ?
N42F C46F H46L 109.0 . . ?
N42F C46F C64F 113.1(2) . . ?
H46K C46F H46L 107.8 . . ?
C64F C46F H46K 109.0 . . ?
C64F C46F H46L 109.0 . . ?
C52F C51F C26F 120.6(3) . . ?
C52F C51F C56F 119.5(3) . . ?
C56F C51F C26F 120.0(3) . . ?
C51F C52F H52F 119.2 . . ?
C51F C52F C53F 121.6(3) . . ?
C53F C52F H52F 119.2 . . ?
C52F C53F H53F 120.0 . . ?
C54F C53F C52F 119.9(3) . . ?
C54F C53F H53F 120.0 . . ?
C53F C54F H54F 119.7 . . ?
C53F C54F C55F 120.7(3) . . ?
C55F C54F H54F 119.7 . . ?
C54F C55F C56F 119.1(3) . . ?
C54F C55F C64F 121.9(3) . . ?
C64F C55F C56F 119.0(3) . . ?
C51F C56F C55F 119.2(3) . . ?
C51F C56F C61F 122.0(3) . . ?
C55F C56F C61F 118.8(3) . . ?
C56F C61F H61F 120.1 . . ?
C62F C61F C56F 119.7(3) . . ?
C62F C61F H61F 120.1 . . ?
C61F C62F H62F 119.2 . . ?
C61F C62F C63F 121.6(3) . . ?
C63F C62F H62F 119.2 . . ?
C62F C63F H63F 119.6 . . ?
C64F C63F C62F 120.8(3) . . ?
C64F C63F H63F 119.6 . . ?
C55F C64F C46F 116.9(3) . . ?
C63F C64F C46F 122.9(3) . . ?
C63F C64F C55F 120.2(3) . . ?
F12 B11 F13 109.9(3) . . ?
F12 B11 F14 109.0(3) . . ?
F12 B11 F15 110.7(3) . . ?
F13 B11 F14 110.1(3) . . ?
F13 B11 F15 108.6(3) . . ?
F15 B11 F14 108.5(3) . . ?
F22 B21 F23 109.5(3) . . ?
F22 B21 F24 106.9(4) . . ?
F23 B21 F24 105.2(3) . . ?
F25 B21 F22 111.0(4) . . ?
F25 B21 F23 116.2(4) . . ?
F25 B21 F24 107.4(3) . . ?
F33 B31 F32 108.6(4) . . ?
F33 B31 F34 107.1(5) . . ?
F33 B31 F35 116.8(6) . . ?
F34 B31 F32 107.5(5) . . ?
F35 B31 F32 107.2(4) . . ?
F35 B31 F34 109.3(4) . . ?
F43 B41 F42 107.0(4) . . ?
F43 B41 F44 110.4(6) . . ?
F43 B41 F45 107.4(6) . . ?
F44 B41 F42 102.1(6) . . ?
F44 B41 F45 121.7(6) . . ?
F45 B41 F42 107.3(5) . . ?
F53 B51 F52 109.8(3) . . ?
F53 B51 F55 106.0(5) . . ?
F54 B51 F52 113.9(4) . . ?
F54 B51 F53 107.8(5) . . ?
F54 B51 F55 106.9(5) . . ?
F55 B51 F52 112.0(4) . . ?
F62 B61 F63 106.7(8) . . ?
F62 B61 F65 99.0(8) . . ?
F63 B61 F65 115.1(9) . . ?
F64 B61 F62 117.2(8) . . ?
F64 B61 F63 106.9(9) . . ?
F64 B61 F65 112.0(9) . . ?
F73 B71 F72 108.0(6) . . ?
F73 B71 F74 107.4(9) . . ?
F73 B71 F75 114.1(10) . . ?
F74 B71 F72 102.2(9) . . ?
F75 B71 F72 108.4(8) . . ?
F75 B71 F74 115.8(7) . . ?
B91 B91 F92 56.9(7) 2_856 . ?
B91 B91 F92 82.4(9) 2_856 2_856 ?
B91 B91 F93 162.5(13) 2_856 . ?
B91 B91 F94 68.9(3) 2_856 . ?
F92 B91 F92 105.7(5) 2_856 . ?
F92 B91 F93 114.3(6) 2_856 . ?
F92 B91 F94 117.0(6) 2_856 . ?
F93 B91 F92 110.9(6) . . ?
F94 B91 F92 103.2(4) . . ?
F94 B91 F93 105.3(6) . . ?
B91 F92 B91 40.6(5) 2_856 . ?
B91 F94 B91 42.2(6) . 2_856 ?
C12G C11G C16G 117.7(3) . . ?
C12G C11G C21G 125.8(3) . . ?
C16G C11G C21G 116.5(3) . . ?
C13G C12G C11G 119.6(3) . . ?
O31G C12G C11G 117.3(3) . . ?
O31G C12G C13G 123.1(3) . . ?
C12G C13G H13G 119.3 . . ?
C12G C13G C14G 121.5(3) . . ?
C14G C13G H13G 119.2 . . ?
C13G C14G H14G 119.9 . . ?
C15G C14G C13G 120.2(3) . . ?
C15G C14G H14G 119.9 . . ?
C14G C15G H15G 120.3 . . ?
C16G C15G C14G 119.3(3) . . ?
C16G C15G H15G 120.3 . . ?
C11G C16G H16G 119.2 . . ?
C15G C16G C11G 121.7(3) . . ?
C15G C16G H16G 119.2 . . ?
C22G C21G C11G 120.6(3) . . ?
O23G C21G C11G 117.8(3) . . ?
O23G C21G C22G 121.6(3) . . ?
C21G C22G H22A 109.5 . . ?
C21G C22G H22B 109.5 . . ?
C21G C22G H22C 109.5 . . ?
H22A C22G H22B 109.5 . . ?
H22A C22G H22C 109.5 . . ?
H22B C22G H22C 109.5 . . ?
C12G O31G C32G 117.9(3) . . ?
O31G C32G H32A 109.5 . . ?
O31G C32G H32B 109.5 . . ?
O31G C32G H32C 109.5 . . ?
H32A C32G H32B 109.5 . . ?
H32A C32G H32C 109.5 . . ?
H32B C32G H32C 109.5 . . ?
C12H C11H C16H 122.4(7) . . ?
C12H C11H C21H 125.6(6) . . ?
C16H C11H C21H 111.9(6) . . ?
C11H C12H C13H 123.6(7) . . ?
C11H C12H O31H 115.9(5) . . ?
O31H C12H C13H 120.4(6) . . ?
C12H C13H H13H 121.3 . . ?
C12H C13H C14H 117.4(9) . . ?
C14H C13H H13H 121.3 . . ?
C13H C14H H14H 120.2 . . ?
C15H C14H C13H 119.6(10) . . ?
C15H C14H H14H 120.2 . . ?
C14H C15H H15H 118.5 . . ?
C14H C15H C16H 122.9(9) . . ?
C16H C15H H15H 118.5 . . ?
C11H C16H C15H 114.0(8) . . ?
C11H C16H H16H 123.0 . . ?
C15H C16H H16H 123.0 . . ?
C22H C21H C11H 118.9(5) . . ?
O23H C21H C11H 114.9(6) . . ?
O23H C21H C22H 126.1(6) . . ?
C21H C22H H22D 109.5 . . ?
C21H C22H H22E 109.5 . . ?
C21H C22H H22F 109.5 . . ?
H22D C22H H22E 109.5 . . ?
H22D C22H H22F 109.5 . . ?
H22E C22H H22F 109.5 . . ?
C12H O31H C32H 116.3(6) . . ?
O31H C32H H32D 109.5 . . ?
O31H C32H H32E 109.5 . . ?
O31H C32H H32F 109.5 . . ?
H32D C32H H32E 109.5 . . ?
H32D C32H H32F 109.5 . . ?
H32E C32H H32F 109.5 . . ?
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 2.139(3) . ?
Co1 N21A 2.191(2) . ?
Co1 N31D 2.137(2) . ?
Co1 N41D 2.157(3) . ?
Co1 N11E 2.193(3) . ?
Co1 N21E 2.138(3) . ?
Co2 N31A 2.185(3) . ?
Co2 N41A 2.152(3) . ?
Co2 N11B 2.113(3) . ?
Co2 N21B 2.197(2) . ?
Co2 N11F 2.140(3) . ?
Co2 N21F 2.157(3) . ?
Co3 N31B 2.181(3) . ?
Co3 N41B 2.123(3) . ?
Co3 N11C 2.145(3) . ?
Co3 N21C 2.123(3) . ?
Co3 N31E 2.143(3) 7_767 ?
Co3 N41E 2.213(2) 7_767 ?
Co4 N31C 2.195(3) . ?
Co4 N41C 2.159(3) . ?
Co4 N11D 2.143(3) . ?
Co4 N21D 2.153(2) . ?
Co4 N31F 2.156(2) 7_767 ?
Co4 N41F 2.182(3) 7_767 ?
N11A C12A 1.348(4) . ?
N11A C16A 1.340(4) . ?
C12A C13A 1.386(4) . ?
C12A C25A 1.462(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.396(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.378(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.383(5) . ?
C16A H16A 0.9500 . ?
N21A N22A 1.366(3) . ?
N21A C25A 1.347(4) . ?
N22A C23A 1.347(4) . ?
N22A C26A 1.447(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.367(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.396(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C51A 1.531(4) . ?
N31A C32A 1.354(4) . ?
N31A C36A 1.327(4) . ?
C32A C33A 1.393(5) . ?
C32A C45A 1.445(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.371(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.377(6) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.394(5) . ?
C36A H36A 0.9500 . ?
N41A N42A 1.349(4) . ?
N41A C45A 1.342(4) . ?
N42A C43A 1.354(4) . ?
N42A C46A 1.453(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.368(5) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.401(5) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C64A 1.513(4) . ?
C51A C52A 1.362(4) . ?
C51A C56A 1.437(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.399(4) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.370(4) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.416(4) . ?
C55A C56A 1.423(4) . ?
C55A C64A 1.437(4) . ?
C56A C61A 1.419(4) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.378(4) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.408(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.383(4) . ?
N11B C12B 1.356(4) . ?
N11B C16B 1.336(4) . ?
C12B C13B 1.381(4) . ?
C12B C25B 1.470(5) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.405(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.351(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.399(5) . ?
C16B H16B 0.9500 . ?
N21B N22B 1.366(4) . ?
N21B C25B 1.339(4) . ?
N22B C23B 1.358(4) . ?
N22B C26B 1.461(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.358(5) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.383(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C51B 1.503(5) . ?
N31B C32B 1.346(5) . ?
N31B C36B 1.348(5) . ?
C32B C33B 1.386(5) . ?
C32B C45B 1.470(5) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.412(6) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.374(6) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.389(5) . ?
C36B H36B 0.9500 . ?
N41B N42B 1.362(4) . ?
N41B C45B 1.347(4) . ?
N42B C43B 1.345(5) . ?
N42B C46B 1.458(5) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.374(6) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.386(6) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C64B 1.522(5) . ?
C51B C52B 1.373(4) . ?
C51B C56B 1.431(4) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.412(5) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.371(4) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.414(4) . ?
C55B C56B 1.425(5) . ?
C55B C64B 1.432(4) . ?
C56B C61B 1.415(4) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.369(5) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.412(5) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.372(5) . ?
N11C C12C 1.354(5) . ?
N11C C16C 1.335(4) . ?
C12C C13C 1.394(5) . ?
C12C C25C 1.467(5) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.378(5) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.366(6) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.374(5) . ?
C16C H16C 0.9500 . ?
N21C N22C 1.354(4) . ?
N21C C25C 1.354(5) . ?
N22C C23C 1.341(5) . ?
N22C C26C 1.473(5) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.364(6) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.405(5) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C51C 1.528(5) . ?
N31C C32C 1.338(5) . ?
N31C C36C 1.352(4) . ?
C32C C33C 1.391(5) . ?
C32C C45C 1.460(4) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.380(5) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.380(6) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.390(6) . ?
C36C H36C 0.9500 . ?
N41C N42C 1.341(3) . ?
N41C C45C 1.342(4) . ?
N42C C43C 1.354(4) . ?
N42C C46C 1.465(4) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.371(5) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.395(5) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C46C C64C 1.500(4) . ?
C51C C52C 1.359(5) . ?
C51C C56C 1.427(5) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.403(5) . ?
C53C H53C 0.9500 . ?
C53C C54C 1.353(5) . ?
C54C H54C 0.9500 . ?
C54C C55C 1.409(4) . ?
C55C C56C 1.446(4) . ?
C55C C64C 1.426(4) . ?
C56C C61C 1.418(4) . ?
C61C H61C 0.9500 . ?
C61C C62C 1.359(5) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.416(4) . ?
C63C H63C 0.9500 . ?
C63C C64C 1.374(4) . ?
N11D C12D 1.357(4) . ?
N11D C16D 1.353(5) . ?
C12D C13D 1.396(5) . ?
C12D C25D 1.466(5) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.375(6) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.368(7) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.388(6) . ?
C16D H16D 0.9500 . ?
N21D N22D 1.367(4) . ?
N21D C25D 1.336(4) . ?
N22D C23D 1.341(4) . ?
N22D C26D 1.435(4) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.361(5) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.402(5) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C26D C51D 1.523(5) . ?
N31D C32D 1.352(4) . ?
N31D C36D 1.335(4) . ?
C32D C33D 1.392(4) . ?
C32D C45D 1.460(5) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.390(5) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.367(5) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.411(5) . ?
C36D H36D 0.9500 . ?
N41D N42D 1.355(4) . ?
N41D C45D 1.346(4) . ?
N42D C43D 1.348(4) . ?
N42D C46D 1.461(4) . ?
C43D H43D 0.9500 . ?
C43D C44D 1.377(5) . ?
C44D H44D 0.9500 . ?
C44D C45D 1.398(5) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C46D C64D 1.502(5) . ?
C51D C52D 1.375(4) . ?
C51D C56D 1.412(4) . ?
C52D H52D 0.9500 . ?
C52D C53D 1.408(5) . ?
C53D H53D 0.9500 . ?
C53D C54D 1.360(5) . ?
C54D H54D 0.9500 . ?
C54D C55D 1.420(4) . ?
C55D C56D 1.438(4) . ?
C55D C64D 1.427(4) . ?
C56D C61D 1.427(4) . ?
C61D H61D 0.9500 . ?
C61D C62D 1.373(4) . ?
C62D H62D 0.9500 . ?
C62D C63D 1.407(4) . ?
C63D H63D 0.9500 . ?
C63D C64D 1.372(4) . ?
N11E C12E 1.331(5) . ?
N11E C16E 1.340(5) . ?
C12E C13E 1.423(5) . ?
C12E C25E 1.449(6) . ?
C13E H13E 0.9500 . ?
C13E C14E 1.363(7) . ?
C14E H14E 0.9500 . ?
C14E C15E 1.346(7) . ?
C15E H15E 0.9500 . ?
C15E C16E 1.392(5) . ?
C16E H16E 0.9500 . ?
N21E N22E 1.357(4) . ?
N21E C25E 1.362(4) . ?
N22E C23E 1.358(5) . ?
N22E C26E 1.446(5) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.366(6) . ?
C24E H24E 0.9500 . ?
C24E C25E 1.410(5) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
C26E C51E 1.517(5) . ?
N31E C32E 1.345(4) . ?
N31E C36E 1.334(4) . ?
C32E C33E 1.394(5) . ?
C32E C45E 1.463(5) . ?
C33E H33E 0.9500 . ?
C33E C34E 1.389(5) . ?
C34E H34E 0.9500 . ?
C34E C35E 1.377(5) . ?
C35E H35E 0.9500 . ?
C35E C36E 1.381(5) . ?
C36E H36E 0.9500 . ?
N41E N42E 1.364(3) . ?
N41E C45E 1.329(4) . ?
N42E C43E 1.349(4) . ?
N42E C46E 1.448(5) . ?
C43E H43E 0.9500 . ?
C43E C44E 1.354(5) . ?
C44E H44E 0.9500 . ?
C44E C45E 1.410(4) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C46E C64E 1.503(5) . ?
C51E C52E 1.368(4) . ?
C51E C56E 1.439(5) . ?
C52E H52E 0.9500 . ?
C52E C53E 1.417(5) . ?
C53E H53E 0.9500 . ?
C53E C54E 1.343(5) . ?
C54E H54E 0.9500 . ?
C54E C55E 1.439(4) . ?
C55E C56E 1.409(5) . ?
C55E C64E 1.426(5) . ?
C56E C61E 1.433(4) . ?
C61E H61E 0.9500 . ?
C61E C62E 1.366(6) . ?
C62E H62E 0.9500 . ?
C62E C63E 1.388(5) . ?
C63E H63E 0.9500 . ?
C63E C64E 1.383(4) . ?
N11F C12F 1.323(4) . ?
N11F C16F 1.359(4) . ?
C12F C13F 1.382(5) . ?
C12F C25F 1.461(5) . ?
C13F H13F 0.9500 . ?
C13F C14F 1.368(5) . ?
C14F H14F 0.9500 . ?
C14F C15F 1.375(6) . ?
C15F H15F 0.9500 . ?
C15F C16F 1.363(5) . ?
C16F H16F 0.9500 . ?
N21F N22F 1.358(4) . ?
N21F C25F 1.344(4) . ?
N22F C23F 1.347(5) . ?
N22F C26F 1.469(4) . ?
C23F H23F 0.9500 . ?
C23F C24F 1.365(5) . ?
C24F H24F 0.9500 . ?
C24F C25F 1.405(5) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
C26F C51F 1.516(4) . ?
N31F C32F 1.356(4) . ?
N31F C36F 1.338(4) . ?
C32F C33F 1.381(4) . ?
C32F C45F 1.467(4) . ?
C33F H33F 0.9500 . ?
C33F C34F 1.386(4) . ?
C34F H34F 0.9500 . ?
C34F C35F 1.377(5) . ?
C35F H35F 0.9500 . ?
C35F C36F 1.384(4) . ?
C36F H36F 0.9500 . ?
N41F N42F 1.355(3) . ?
N41F C45F 1.352(4) . ?
N42F C43F 1.353(4) . ?
N42F C46F 1.458(4) . ?
C43F H43F 0.9500 . ?
C43F C44F 1.365(4) . ?
C44F H44F 0.9500 . ?
C44F C45F 1.384(4) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C46F C64F 1.521(4) . ?
C51F C52F 1.372(5) . ?
C51F C56F 1.421(4) . ?
C52F H52F 0.9500 . ?
C52F C53F 1.409(4) . ?
C53F H53F 0.9500 . ?
C53F C54F 1.370(4) . ?
C54F H54F 0.9500 . ?
C54F C55F 1.413(4) . ?
C55F C56F 1.432(4) . ?
C55F C64F 1.425(4) . ?
C56F C61F 1.441(4) . ?
C61F H61F 0.9500 . ?
C61F C62F 1.358(5) . ?
C62F H62F 0.9500 . ?
C62F C63F 1.404(5) . ?
C63F H63F 0.9500 . ?
C63F C64F 1.371(4) . ?
B11 F12 1.379(4) . ?
B11 F13 1.382(4) . ?
B11 F14 1.390(4) . ?
B11 F15 1.383(5) . ?
B21 F22 1.372(5) . ?
B21 F23 1.389(5) . ?
B21 F24 1.408(5) . ?
B21 F25 1.327(5) . ?
B31 F32 1.414(6) . ?
B31 F33 1.314(6) . ?
B31 F34 1.383(6) . ?
B31 F35 1.350(6) . ?
B41 F42 1.474(7) . ?
B41 F43 1.318(7) . ?
B41 F44 1.331(7) . ?
B41 F45 1.377(7) . ?
B51 F52 1.374(5) . ?
B51 F53 1.347(6) . ?
B51 F54 1.280(5) . ?
B51 F55 1.357(5) . ?
B61 F62 1.378(10) . ?
B61 F63 1.380(10) . ?
B61 F64 1.318(10) . ?
B61 F65 1.394(10) . ?
B71 F72 1.428(11) . ?
B71 F73 1.302(10) . ?
B71 F74 1.343(10) . ?
B71 F75 1.338(9) . ?
B91 B91 1.007(14) 2_856 ?
B91 F92 1.296(9) 2_856 ?
B91 F92 1.533(7) . ?
B91 F93 1.419(7) . ?
B91 F94 1.399(7) . ?
C11G C12G 1.406(5) . ?
C11G C16G 1.420(5) . ?
C11G C21G 1.497(5) . ?
C12G C13G 1.380(5) . ?
C12G O31G 1.358(4) . ?
C13G H13G 0.9500 . ?
C13G C14G 1.381(5) . ?
C14G H14G 0.9500 . ?
C14G C15G 1.380(5) . ?
C15G H15G 0.9500 . ?
C15G C16G 1.376(5) . ?
C16G H16G 0.9500 . ?
C21G C22G 1.483(5) . ?
C21G O23G 1.233(4) . ?
C22G H22A 0.9800 . ?
C22G H22B 0.9800 . ?
C22G H22C 0.9800 . ?
O31G C32G 1.408(4) . ?
C32G H32A 0.9800 . ?
C32G H32B 0.9800 . ?
C32G H32C 0.9800 . ?
C11H C12H 1.335(8) . ?
C11H C16H 1.419(8) . ?
C11H C21H 1.569(8) . ?
C12H C13H 1.373(8) . ?
C12H O31H 1.372(7) . ?
C13H H13H 0.9500 . ?
C13H C14H 1.427(11) . ?
C14H H14H 0.9500 . ?
C14H C15H 1.362(12) . ?
C15H H15H 0.9500 . ?
C15H C16H 1.452(11) . ?
C16H H16H 0.9500 . ?
C21H C22H 1.468(8) . ?
C21H O23H 1.167(7) . ?
C22H H22D 0.9800 . ?
C22H H22E 0.9800 . ?
C22H H22F 0.9800 . ?
O31H C32H 1.386(7) . ?
C32H H32D 0.9800 . ?
C32H H32E 0.9800 . ?
C32H H32F 0.9800 . ?
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 N11A C12A C13A 176.0(2) . . . . ?
Co1 N11A C12A C25A -4.2(3) . . . . ?
Co1 N11A C16A C15A -177.2(3) . . . . ?
Co1 N21A N22A C23A 179.7(3) . . . . ?
Co1 N21A N22A C26A 6.3(5) . . . . ?
Co1 N21A C25A C12A 3.6(3) . . . . ?
Co1 N21A C25A C24A -180.0(2) . . . . ?
Co1 N31D C32D C33D 176.0(2) . . . . ?
Co1 N31D C32D C45D -4.3(3) . . . . ?
Co1 N31D C36D C35D -175.6(2) . . . . ?
Co1 N41D N42D C43D -165.2(3) . . . . ?
Co1 N41D N42D C46D 15.1(5) . . . . ?
Co1 N41D C45D C32D -8.7(4) . . . . ?
Co1 N41D C45D C44D 170.4(2) . . . . ?
Co1 N11E C12E C13E -178.3(3) . . . . ?
Co1 N11E C12E C25E -0.5(4) . . . . ?
Co1 N11E C16E C15E 176.6(3) . . . . ?
Co1 N21E N22E C23E -177.4(3) . . . . ?
Co1 N21E N22E C26E 13.2(5) . . . . ?
Co1 N21E C25E C12E 0.9(4) . . . . ?
Co1 N21E C25E C24E 177.9(2) . . . . ?
Co2 N31A C32A C33A 175.8(3) . . . . ?
Co2 N31A C32A C45A -0.9(4) . . . . ?
Co2 N31A C36A C35A -175.9(4) . . . . ?
Co2 N41A N42A C43A 168.8(3) . . . . ?
Co2 N41A N42A C46A -10.8(5) . . . . ?
Co2 N41A C45A C32A 5.2(4) . . . . ?
Co2 N41A C45A C44A -173.0(2) . . . . ?
Co2 N11B C12B C13B -174.4(3) . . . . ?
Co2 N11B C12B C25B 7.6(4) . . . . ?
Co2 N11B C16B C15B 175.5(3) . . . . ?
Co2 N21B N22B C23B -175.7(3) . . . . ?
Co2 N21B N22B C26B -5.2(5) . . . . ?
Co2 N21B C25B C12B -5.8(4) . . . . ?
Co2 N21B C25B C24B 176.7(2) . . . . ?
Co2 N11F C12F C13F -176.1(2) . . . . ?
Co2 N11F C12F C25F 5.4(3) . . . . ?
Co2 N11F C16F C15F 175.9(3) . . . . ?
Co2 N21F N22F C23F 164.3(3) . . . . ?
Co2 N21F N22F C26F -24.9(5) . . . . ?
Co2 N21F C25F C12F 7.3(3) . . . . ?
Co2 N21F C25F C24F -169.5(2) . . . . ?
Co3 N31B C32B C33B 174.6(3) . . . . ?
Co3 N31B C32B C45B -3.8(4) . . . . ?
Co3 N31B C36B C35B -173.6(3) . . . . ?
Co3 N41B N42B C43B -170.2(3) . . . . ?
Co3 N41B N42B C46B 22.5(6) . . . . ?
Co3 N41B C45B C32B -9.1(5) . . . . ?
Co3 N41B C45B C44B 170.5(3) . . . . ?
Co3 N11C C12C C13C 172.4(2) . . . . ?
Co3 N11C C12C C25C -9.4(4) . . . . ?
Co3 N11C C16C C15C -172.7(3) . . . . ?
Co3 N21C N22C C23C -170.0(3) . . . . ?
Co3 N21C N22C C26C 11.4(5) . . . . ?
Co3 N21C C25C C12C -1.7(4) . . . . ?
Co3 N21C C25C C24C 174.1(3) . . . . ?
Co3 N31E C32E C33E 174.8(3) 7_767 . . . ?
Co3 N31E C32E C45E -2.3(4) 7_767 . . . ?
Co3 N31E C36E C35E -171.4(3) 7_767 . . . ?
Co3 N41E N42E C43E 178.4(3) 7_767 . . . ?
Co3 N41E N42E C46E -7.8(6) 7_767 . . . ?
Co3 N41E C45E C32E -3.2(4) 7_767 . . . ?
Co3 N41E C45E C44E 179.4(2) 7_767 . . . ?
Co4 N31C C32C C33C 175.8(2) . . . . ?
Co4 N31C C32C C45C -2.3(3) . . . . ?
Co4 N31C C36C C35C -174.3(3) . . . . ?
Co4 N41C N42C C43C -171.1(2) . . . . ?
Co4 N41C N42C C46C 7.5(4) . . . . ?
Co4 N41C C45C C32C -9.4(3) . . . . ?
Co4 N41C C45C C44C 173.18(18) . . . . ?
Co4 N11D C12D C13D -175.3(3) . . . . ?
Co4 N11D C12D C25D 4.0(4) . . . . ?
Co4 N11D C16D C15D 175.4(4) . . . . ?
Co4 N21D N22D C23D -174.6(3) . . . . ?
Co4 N21D N22D C26D 2.7(5) . . . . ?
Co4 N21D C25D C12D -4.3(4) . . . . ?
Co4 N21D C25D C24D 176.4(2) . . . . ?
Co4 N31F C32F C33F 174.5(3) 7_767 . . . ?
Co4 N31F C32F C45F -5.3(4) 7_767 . . . ?
Co4 N31F C36F C35F -174.6(3) 7_767 . . . ?
Co4 N41F N42F C43F 168.8(3) 7_767 . . . ?
Co4 N41F N42F C46F -11.8(5) 7_767 . . . ?
Co4 N41F C45F C32F 9.3(3) 7_767 . . . ?
Co4 N41F C45F C44F -172.5(2) 7_767 . . . ?
N11A C12A C13A C14A 1.3(5) . . . . ?
N11A C12A C25A N21A 0.3(4) . . . . ?
N11A C12A C25A C24A -175.4(3) . . . . ?
C12A N11A C16A C15A 1.3(5) . . . . ?
C12A C13A C14A C15A 1.6(5) . . . . ?
C13A C12A C25A N21A -179.9(3) . . . . ?
C13A C12A C25A C24A 4.5(5) . . . . ?
C13A C14A C15A C16A -2.9(5) . . . . ?
C14A C15A C16A N11A 1.5(6) . . . . ?
C16A N11A C12A C13A -2.7(5) . . . . ?
C16A N11A C12A C25A 177.1(3) . . . . ?
N21A N22A C23A C24A 0.3(4) . . . . ?
N21A N22A C26A C51A 80.5(3) . . . . ?
N22A N21A C25A C12A -176.6(2) . . . . ?
N22A N21A C25A C24A -0.1(3) . . . . ?
N22A C23A C24A C25A -0.3(4) . . . . ?
N22A C26A C51A C52A -6.1(4) . . . . ?
N22A C26A C51A C56A 174.5(3) . . . . ?
C23A N22A C26A C51A -91.9(3) . . . . ?
C23A C24A C25A C12A 176.2(3) . . . . ?
C23A C24A C25A N21A 0.3(4) . . . . ?
C25A C12A C13A C14A -178.6(3) . . . . ?
C25A N21A N22A C23A -0.1(3) . . . . ?
C25A N21A N22A C26A -173.5(3) . . . . ?
C26A N22A C23A C24A 173.4(3) . . . . ?
C26A C51A C52A C53A -177.2(3) . . . . ?
C26A C51A C56A C55A 179.5(3) . . . . ?
C26A C51A C56A C61A -2.2(4) . . . . ?
N31A C32A C33A C34A 1.5(7) . . . . ?
N31A C32A C45A N41A -3.0(5) . . . . ?
N31A C32A C45A C44A 174.9(4) . . . . ?
C32A N31A C36A C35A 1.2(7) . . . . ?
C32A C33A C34A C35A -0.7(8) . . . . ?
C33A C32A C45A N41A -179.6(4) . . . . ?
C33A C32A C45A C44A -1.7(7) . . . . ?
C33A C34A C35A C36A 0.2(8) . . . . ?
C34A C35A C36A N31A -0.4(8) . . . . ?
C36A N31A C32A C33A -1.7(6) . . . . ?
C36A N31A C32A C45A -178.4(4) . . . . ?
N41A N42A C43A C44A 0.7(4) . . . . ?
N41A N42A C46A C64A -76.9(4) . . . . ?
N42A N41A C45A C32A 177.2(3) . . . . ?
N42A N41A C45A C44A -1.1(4) . . . . ?
N42A C43A C44A C45A -1.3(4) . . . . ?
N42A C46A C64A C55A 171.8(3) . . . . ?
N42A C46A C64A C63A -8.1(5) . . . . ?
C43A N42A C46A C64A 103.6(4) . . . . ?
C43A C44A C45A C32A -176.5(4) . . . . ?
C43A C44A C45A N41A 1.5(4) . . . . ?
C45A C32A C33A C34A 177.9(4) . . . . ?
C45A N41A N42A C43A 0.3(4) . . . . ?
C45A N41A N42A C46A -179.3(3) . . . . ?
C46A N42A C43A C44A -179.7(3) . . . . ?
C51A C52A C53A C54A -1.9(5) . . . . ?
C51A C56A C61A C62A -177.9(3) . . . . ?
C52A C51A C56A C55A 0.0(4) . . . . ?
C52A C51A C56A C61A 178.3(3) . . . . ?
C52A C53A C54A C55A -0.7(5) . . . . ?
C53A C54A C55A C56A 3.0(5) . . . . ?
C53A C54A C55A C64A -175.6(3) . . . . ?
C54A C55A C56A C51A -2.6(4) . . . . ?
C54A C55A C56A C61A 179.1(3) . . . . ?
C54A C55A C64A C46A 0.9(5) . . . . ?
C54A C55A C64A C63A -179.2(3) . . . . ?
C55A C56A C61A C62A 0.3(5) . . . . ?
C56A C51A C52A C53A 2.2(5) . . . . ?
C56A C55A C64A C46A -177.7(3) . . . . ?
C56A C55A C64A C63A 2.2(5) . . . . ?
C56A C61A C62A C63A 1.8(5) . . . . ?
C61A C62A C63A C64A -1.9(5) . . . . ?
C62A C63A C64A C46A 179.8(3) . . . . ?
C62A C63A C64A C55A -0.2(5) . . . . ?
C64A C55A C56A C51A 176.1(3) . . . . ?
C64A C55A C56A C61A -2.3(4) . . . . ?
N11B C12B C13B C14B -1.2(5) . . . . ?
N11B C12B C25B N21B -1.0(4) . . . . ?
N11B C12B C25B C24B 176.0(3) . . . . ?
C12B N11B C16B C15B -1.1(6) . . . . ?
C12B C13B C14B C15B -1.6(6) . . . . ?
C13B C12B C25B N21B -178.9(3) . . . . ?
C13B C12B C25B C24B -1.9(6) . . . . ?
C13B C14B C15B C16B 2.9(7) . . . . ?
C14B C15B C16B N11B -1.6(7) . . . . ?
C16B N11B C12B C13B 2.5(5) . . . . ?
C16B N11B C12B C25B -175.4(3) . . . . ?
N21B N22B C23B C24B 0.1(4) . . . . ?
N21B N22B C26B C51B -83.4(3) . . . . ?
N22B N21B C25B C12B 176.8(3) . . . . ?
N22B N21B C25B C24B -0.8(4) . . . . ?
N22B C23B C24B C25B -0.5(4) . . . . ?
N22B C26B C51B C52B -1.1(4) . . . . ?
N22B C26B C51B C56B 177.5(3) . . . . ?
C23B N22B C26B C51B 85.7(4) . . . . ?
C23B C24B C25B C12B -176.3(3) . . . . ?
C23B C24B C25B N21B 0.8(4) . . . . ?
C25B C12B C13B C14B 176.6(3) . . . . ?
C25B N21B N22B C23B 0.4(3) . . . . ?
C25B N21B N22B C26B 171.0(3) . . . . ?
C26B N22B C23B C24B -170.1(3) . . . . ?
C26B C51B C52B C53B 177.8(3) . . . . ?
C26B C51B C56B C55B -176.0(3) . . . . ?
C26B C51B C56B C61B 3.1(4) . . . . ?
N31B C32B C33B C34B -0.2(7) . . . . ?
N31B C32B C45B N41B 8.5(5) . . . . ?
N31B C32B C45B C44B -171.0(5) . . . . ?
C32B N31B C36B C35B 2.3(6) . . . . ?
C32B C33B C34B C35B 1.7(7) . . . . ?
C33B C32B C45B N41B -169.9(4) . . . . ?
C33B C32B C45B C44B 10.7(8) . . . . ?
C33B C34B C35B C36B -1.2(7) . . . . ?
C34B C35B C36B N31B -0.8(6) . . . . ?
C36B N31B C32B C33B -1.8(6) . . . . ?
C36B N31B C32B C45B 179.9(3) . . . . ?
N41B N42B C43B C44B 5.0(6) . . . . ?
N41B N42B C46B C64B 81.7(4) . . . . ?
N42B N41B C45B C32B -179.6(3) . . . . ?
N42B N41B C45B C44B 0.0(5) . . . . ?
N42B C43B C44B C45B -4.6(6) . . . . ?
N42B C46B C64B C55B 179.5(3) . . . . ?
N42B C46B C64B C63B -0.2(5) . . . . ?
C43B N42B C46B C64B -83.4(5) . . . . ?
C43B C44B C45B C32B -177.6(5) . . . . ?
C43B C44B C45B N41B 2.9(6) . . . . ?
C45B C32B C33B C34B 178.1(4) . . . . ?
C45B N41B N42B C43B -3.1(5) . . . . ?
C45B N41B N42B C46B -170.4(4) . . . . ?
C46B N42B C43B C44B 171.0(4) . . . . ?
C51B C52B C53B C54B -1.5(5) . . . . ?
C51B C56B C61B C62B -177.0(3) . . . . ?
C52B C51B C56B C55B 2.6(4) . . . . ?
C52B C51B C56B C61B -178.4(3) . . . . ?
C52B C53B C54B C55B 1.9(5) . . . . ?
C53B C54B C55B C56B 0.0(5) . . . . ?
C53B C54B C55B C64B -178.1(3) . . . . ?
C54B C55B C56B C51B -2.2(5) . . . . ?
C54B C55B C56B C61B 178.7(3) . . . . ?
C54B C55B C64B C46B 0.7(5) . . . . ?
C54B C55B C64B C63B -179.6(3) . . . . ?
C55B C56B C61B C62B 2.0(5) . . . . ?
C56B C51B C52B C53B -0.8(5) . . . . ?
C56B C55B C64B C46B -177.4(3) . . . . ?
C56B C55B C64B C63B 2.3(5) . . . . ?
C56B C61B C62B C63B 0.1(5) . . . . ?
C61B C62B C63B C64B -1.1(6) . . . . ?
C62B C63B C64B C46B 179.5(3) . . . . ?
C62B C63B C64B C55B -0.2(6) . . . . ?
C64B C55B C56B C51B 175.9(3) . . . . ?
C64B C55B C56B C61B -3.2(5) . . . . ?
N11C C12C C13C C14C 0.4(5) . . . . ?
N11C C12C C25C N21C 7.5(4) . . . . ?
N11C C12C C25C C24C -167.4(4) . . . . ?
C12C N11C C16C C15C -0.2(5) . . . . ?
C12C C13C C14C C15C 1.4(5) . . . . ?
C13C C12C C25C N21C -174.3(3) . . . . ?
C13C C12C C25C C24C 10.9(6) . . . . ?
C13C C14C C15C C16C -2.6(6) . . . . ?
C14C C15C C16C N11C 2.1(6) . . . . ?
C16C N11C C12C C13C -1.0(5) . . . . ?
C16C N11C C12C C25C 177.3(3) . . . . ?
N21C N22C C23C C24C -2.2(5) . . . . ?
N21C N22C C26C C51C 80.1(4) . . . . ?
N22C N21C C25C C12C -175.4(3) . . . . ?
N22C N21C C25C C24C 0.4(4) . . . . ?
N22C C23C C24C C25C 2.2(5) . . . . ?
N22C C26C C51C C52C 8.0(5) . . . . ?
N22C C26C C51C C56C -171.8(3) . . . . ?
C23C N22C C26C C51C -98.3(5) . . . . ?
C23C C24C C25C C12C 173.4(4) . . . . ?
C23C C24C C25C N21C -1.7(5) . . . . ?
C25C C12C C13C C14C -177.7(3) . . . . ?
C25C N21C N22C C23C 1.1(4) . . . . ?
C25C N21C N22C C26C -177.6(3) . . . . ?
C26C N22C C23C C24C 176.4(4) . . . . ?
C26C C51C C52C C53C -178.7(3) . . . . ?
C26C C51C C56C C55C 179.6(3) . . . . ?
C26C C51C C56C C61C -2.7(5) . . . . ?
N31C C32C C33C C34C -1.0(5) . . . . ?
N31C C32C C45C N41C 7.9(4) . . . . ?
N31C C32C C45C C44C -175.4(3) . . . . ?
C32C N31C C36C C35C 1.2(6) . . . . ?
C32C C33C C34C C35C 1.2(5) . . . . ?
C33C C32C C45C N41C -170.2(3) . . . . ?
C33C C32C C45C C44C 6.6(5) . . . . ?
C33C C34C C35C C36C -0.2(6) . . . . ?
C34C C35C C36C N31C -1.0(7) . . . . ?
C36C N31C C32C C33C -0.2(5) . . . . ?
C36C N31C C32C C45C -178.3(3) . . . . ?
N41C N42C C43C C44C -0.2(3) . . . . ?
N41C N42C C46C C64C -85.3(3) . . . . ?
N42C N41C C45C C32C 176.4(2) . . . . ?
N42C N41C C45C C44C -1.0(3) . . . . ?
N42C C43C C44C C45C -0.4(3) . . . . ?
N42C C46C C64C C55C 167.9(3) . . . . ?
N42C C46C C64C C63C -12.8(4) . . . . ?
C43C N42C C46C C64C 93.1(3) . . . . ?
C43C C44C C45C C32C -176.1(3) . . . . ?
C43C C44C C45C N41C 0.8(3) . . . . ?
C45C C32C C33C C34C 176.9(3) . . . . ?
C45C N41C N42C C43C 0.7(3) . . . . ?
C45C N41C N42C C46C 179.3(2) . . . . ?
C46C N42C C43C C44C -178.7(2) . . . . ?
C51C C52C C53C C54C 0.7(5) . . . . ?
C51C C56C C61C C62C -177.5(3) . . . . ?
C52C C51C C56C C55C -0.2(5) . . . . ?
C52C C51C C56C C61C 177.6(3) . . . . ?
C52C C53C C54C C55C -3.4(5) . . . . ?
C53C C54C C55C C56C 4.2(5) . . . . ?
C53C C54C C55C C64C -174.6(3) . . . . ?
C54C C55C C56C C51C -2.4(4) . . . . ?
C54C C55C C56C C61C 179.7(3) . . . . ?
C54C C55C C64C C46C 0.0(4) . . . . ?
C54C C55C C64C C63C -179.3(3) . . . . ?
C55C C56C C61C C62C 0.3(5) . . . . ?
C56C C51C C52C C53C 1.0(5) . . . . ?
C56C C55C C64C C46C -178.9(3) . . . . ?
C56C C55C C64C C63C 1.8(4) . . . . ?
C56C C61C C62C C63C 0.4(5) . . . . ?
C61C C62C C63C C64C 0.0(5) . . . . ?
C62C C63C C64C C46C 179.6(3) . . . . ?
C62C C63C C64C C55C -1.2(5) . . . . ?
C64C C55C C56C C51C 176.5(3) . . . . ?
C64C C55C C56C C61C -1.4(4) . . . . ?
N11D C12D C13D C14D 0.2(6) . . . . ?
N11D C12D C25D N21D 0.3(5) . . . . ?
N11D C12D C25D C24D 179.4(3) . . . . ?
C12D N11D C16D C15D -0.4(7) . . . . ?
C12D C13D C14D C15D -1.9(8) . . . . ?
C13D C12D C25D N21D 179.6(3) . . . . ?
C13D C12D C25D C24D -1.3(6) . . . . ?
C13D C14D C15D C16D 2.5(9) . . . . ?
C14D C15D C16D N11D -1.3(9) . . . . ?
C16D N11D C12D C13D 1.0(6) . . . . ?
C16D N11D C12D C25D -179.8(4) . . . . ?
N21D N22D C23D C24D -1.1(4) . . . . ?
N21D N22D C26D C51D -83.8(3) . . . . ?
N22D N21D C25D C12D 178.6(3) . . . . ?
N22D N21D C25D C24D -0.7(4) . . . . ?
N22D C23D C24D C25D 0.6(4) . . . . ?
N22D C26D C51D C52D -11.3(4) . . . . ?
N22D C26D C51D C56D 169.8(2) . . . . ?
C23D N22D C26D C51D 93.0(4) . . . . ?
C23D C24D C25D C12D -179.1(3) . . . . ?
C23D C24D C25D N21D 0.1(4) . . . . ?
C25D C12D C13D C14D -179.0(4) . . . . ?
C25D N21D N22D C23D 1.1(4) . . . . ?
C25D N21D N22D C26D 178.5(3) . . . . ?
C26D N22D C23D C24D -178.3(3) . . . . ?
C26D C51D C52D C53D 179.4(3) . . . . ?
C26D C51D C56D C55D -178.2(2) . . . . ?
C26D C51D C56D C61D -0.3(4) . . . . ?
N31D C32D C33D C34D 0.7(5) . . . . ?
N31D C32D C45D N41D 8.8(4) . . . . ?
N31D C32D C45D C44D -170.1(3) . . . . ?
C32D N31D C36D C35D 2.8(5) . . . . ?
C32D C33D C34D C35D 1.1(5) . . . . ?
C33D C32D C45D N41D -171.5(3) . . . . ?
C33D C32D C45D C44D 9.6(6) . . . . ?
C33D C34D C35D C36D -1.0(5) . . . . ?
C34D C35D C36D N31D -1.0(5) . . . . ?
C36D N31D C32D C33D -2.6(5) . . . . ?
C36D N31D C32D C45D 177.2(3) . . . . ?
N41D N42D C43D C44D 0.3(4) . . . . ?
N41D N42D C46D C64D 87.9(4) . . . . ?
N42D N41D C45D C32D -177.7(3) . . . . ?
N42D N41D C45D C44D 1.5(4) . . . . ?
N42D C43D C44D C45D 0.6(4) . . . . ?
N42D C46D C64D C55D -179.1(3) . . . . ?
N42D C46D C64D C63D 4.6(4) . . . . ?
C43D N42D C46D C64D -91.7(4) . . . . ?
C43D C44D C45D C32D 177.7(3) . . . . ?
C43D C44D C45D N41D -1.3(4) . . . . ?
C45D C32D C33D C34D -179.1(3) . . . . ?
C45D N41D N42D C43D -1.1(4) . . . . ?
C45D N41D N42D C46D 179.2(3) . . . . ?
C46D N42D C43D C44D 180.0(3) . . . . ?
C51D C52D C53D C54D -0.1(5) . . . . ?
C51D C56D C61D C62D -176.2(3) . . . . ?
C52D C51D C56D C55D 2.8(4) . . . . ?
C52D C51D C56D C61D -179.2(3) . . . . ?
C52D C53D C54D C55D 0.7(5) . . . . ?
C53D C54D C55D C56D 0.6(4) . . . . ?
C53D C54D C55D C64D -179.4(3) . . . . ?
C54D C55D C56D C51D -2.3(4) . . . . ?
C54D C55D C56D C61D 179.7(3) . . . . ?
C54D C55D C64D C46D 1.8(4) . . . . ?
C54D C55D C64D C63D 178.2(3) . . . . ?
C55D C56D C61D C62D 1.7(4) . . . . ?
C56D C51D C52D C53D -1.6(4) . . . . ?
C56D C55D C64D C46D -178.1(3) . . . . ?
C56D C55D C64D C63D -1.8(4) . . . . ?
C56D C61D C62D C63D -1.0(4) . . . . ?
C61D C62D C63D C64D -1.2(5) . . . . ?
C62D C63D C64D C46D 178.9(3) . . . . ?
C62D C63D C64D C55D 2.6(4) . . . . ?
C64D C55D C56D C51D 177.7(2) . . . . ?
C64D C55D C56D C61D -0.4(4) . . . . ?
N11E C12E C13E C14E 1.8(6) . . . . ?
N11E C12E C25E N21E -0.3(5) . . . . ?
N11E C12E C25E C24E -176.4(4) . . . . ?
C12E N11E C16E C15E -1.4(6) . . . . ?
C12E C13E C14E C15E -2.0(6) . . . . ?
C13E C12E C25E N21E 177.5(3) . . . . ?
C13E C12E C25E C24E 1.4(6) . . . . ?
C13E C14E C15E C16E 0.7(7) . . . . ?
C14E C15E C16E N11E 1.1(7) . . . . ?
C16E N11E C12E C13E -0.1(5) . . . . ?
C16E N11E C12E C25E 177.8(3) . . . . ?
N21E N22E C23E C24E 1.7(4) . . . . ?
N21E N22E C26E C51E 81.1(4) . . . . ?
N22E N21E C25E C12E -176.2(3) . . . . ?
N22E N21E C25E C24E 0.7(4) . . . . ?
N22E C23E C24E C25E -1.2(5) . . . . ?
N22E C26E C51E C52E 2.0(5) . . . . ?
N22E C26E C51E C56E -177.3(3) . . . . ?
C23E N22E C26E C51E -86.3(5) . . . . ?
C23E C24E C25E C12E 176.7(4) . . . . ?
C23E C24E C25E N21E 0.3(4) . . . . ?
C25E C12E C13E C14E -175.9(4) . . . . ?
C25E N21E N22E C23E -1.5(4) . . . . ?
C25E N21E N22E C26E -170.9(3) . . . . ?
C26E N22E C23E C24E 170.1(3) . . . . ?
C26E C51E C52E C53E 178.6(3) . . . . ?
C26E C51E C56E C55E 178.0(3) . . . . ?
C26E C51E C56E C61E 0.3(5) . . . . ?
N31E C32E C33E C34E -3.8(6) . . . . ?
N31E C32E C45E N41E 3.8(5) . . . . ?
N31E C32E C45E C44E -179.4(4) . . . . ?
C32E N31E C36E C35E -0.2(6) . . . . ?
C32E C33E C34E C35E 2.3(6) . . . . ?
C33E C32E C45E N41E -173.4(3) . . . . ?
C33E C32E C45E C44E 3.4(6) . . . . ?
C33E C34E C35E C36E 0.0(7) . . . . ?
C34E C35E C36E N31E -1.1(7) . . . . ?
C36E N31E C32E C33E 2.7(5) . . . . ?
C36E N31E C32E C45E -174.4(4) . . . . ?
N41E N42E C43E C44E 0.5(4) . . . . ?
N41E N42E C46E C64E -87.4(4) . . . . ?
N42E N41E C45E C32E 175.0(3) . . . . ?
N42E N41E C45E C44E -2.4(4) . . . . ?
N42E C43E C44E C45E -1.9(4) . . . . ?
N42E C46E C64E C55E -171.7(3) . . . . ?
N42E C46E C64E C63E 6.7(4) . . . . ?
C43E N42E C46E C64E 85.6(4) . . . . ?
C43E C44E C45E C32E -174.3(4) . . . . ?
C43E C44E C45E N41E 2.7(4) . . . . ?
C45E C32E C33E C34E 173.2(4) . . . . ?
C45E N41E N42E C43E 1.2(4) . . . . ?
C45E N41E N42E C46E 175.0(3) . . . . ?
C46E N42E C43E C44E -173.2(3) . . . . ?
C51E C52E C53E C54E 3.2(5) . . . . ?
C51E C56E C61E C62E 175.2(3) . . . . ?
C52E C51E C56E C55E -1.3(5) . . . . ?
C52E C51E C56E C61E -179.0(3) . . . . ?
C52E C53E C54E C55E -0.8(5) . . . . ?
C53E C54E C55E C56E -2.7(4) . . . . ?
C53E C54E C55E C64E 177.8(3) . . . . ?
C54E C55E C56E C51E 3.7(4) . . . . ?
C54E C55E C56E C61E -178.6(3) . . . . ?
C54E C55E C64E C46E -0.5(4) . . . . ?
C54E C55E C64E C63E -179.0(3) . . . . ?
C55E C56E C61E C62E -2.5(5) . . . . ?
C56E C51E C52E C53E -2.1(5) . . . . ?
C56E C55E C64E C46E 180.0(3) . . . . ?
C56E C55E C64E C63E 1.5(4) . . . . ?
C56E C61E C62E C63E 1.6(5) . . . . ?
C61E C62E C63E C64E 0.9(6) . . . . ?
C62E C63E C64E C46E 179.1(3) . . . . ?
C62E C63E C64E C55E -2.5(5) . . . . ?
C64E C55E C56E C51E -176.8(3) . . . . ?
C64E C55E C56E C61E 0.9(4) . . . . ?
N11F C12F C13F C14F 1.0(5) . . . . ?
N11F C12F C25F N21F -8.7(4) . . . . ?
N11F C12F C25F C24F 167.4(3) . . . . ?
C12F N11F C16F C15F 0.3(5) . . . . ?
C12F C13F C14F C15F -2.1(5) . . . . ?
C13F C12F C25F N21F 172.8(3) . . . . ?
C13F C12F C25F C24F -11.0(5) . . . . ?
C13F C14F C15F C16F 2.3(5) . . . . ?
C14F C15F C16F N11F -1.4(5) . . . . ?
C16F N11F C12F C13F -0.1(4) . . . . ?
C16F N11F C12F C25F -178.6(3) . . . . ?
N21F N22F C23F C24F -1.5(4) . . . . ?
N21F N22F C26F C51F -85.0(4) . . . . ?
N22F N21F C25F C12F 175.1(3) . . . . ?
N22F N21F C25F C24F -1.8(4) . . . . ?
N22F C23F C24F C25F 0.4(4) . . . . ?
N22F C26F C51F C52F -1.1(5) . . . . ?
N22F C26F C51F C56F 179.8(3) . . . . ?
C23F N22F C26F C51F 84.2(4) . . . . ?
C23F C24F C25F C12F -175.5(3) . . . . ?
C23F C24F C25F N21F 0.9(4) . . . . ?
C25F C12F C13F C14F 179.4(3) . . . . ?
C25F N21F N22F C23F 2.0(4) . . . . ?
C25F N21F N22F C26F 172.8(3) . . . . ?
C26F N22F C23F C24F -171.6(3) . . . . ?
C26F C51F C52F C53F 179.2(3) . . . . ?
C26F C51F C56F C55F 178.5(3) . . . . ?
C26F C51F C56F C61F 1.4(5) . . . . ?
N31F C32F C33F C34F 0.8(5) . . . . ?
N31F C32F C45F N41F -2.8(4) . . . . ?
N31F C32F C45F C44F 179.3(3) . . . . ?
C32F N31F C36F C35F 1.5(5) . . . . ?
C32F C33F C34F C35F 1.0(5) . . . . ?
C33F C32F C45F N41F 177.3(3) . . . . ?
C33F C32F C45F C44F -0.6(5) . . . . ?
C33F C34F C35F C36F -1.4(6) . . . . ?
C34F C35F C36F N31F 0.1(6) . . . . ?
C36F N31F C32F C33F -2.0(5) . . . . ?
C36F N31F C32F C45F 178.1(3) . . . . ?
N41F N42F C43F C44F -1.5(4) . . . . ?
N41F N42F C46F C64F 91.7(3) . . . . ?
N42F N41F C45F C32F -179.4(3) . . . . ?
N42F N41F C45F C44F -1.1(3) . . . . ?
N42F C43F C44F C45F 0.7(4) . . . . ?
N42F C46F C64F C55F -172.6(3) . . . . ?
N42F C46F C64F C63F 8.0(4) . . . . ?
C43F N42F C46F C64F -89.0(4) . . . . ?
C43F C44F C45F C32F 178.3(3) . . . . ?
C43F C44F C45F N41F 0.2(4) . . . . ?
C45F C32F C33F C34F -179.3(3) . . . . ?
C45F N41F N42F C43F 1.6(3) . . . . ?
C45F N41F N42F C46F -178.9(3) . . . . ?
C46F N42F C43F C44F 179.1(3) . . . . ?
C51F C52F C53F C54F 1.6(6) . . . . ?
C51F C56F C61F C62F 176.5(3) . . . . ?
C52F C51F C56F C55F -0.7(5) . . . . ?
C52F C51F C56F C61F -177.7(3) . . . . ?
C52F C53F C54F C55F 1.0(5) . . . . ?
C53F C54F C55F C56F -3.3(5) . . . . ?
C53F C54F C55F C64F 175.0(3) . . . . ?
C54F C55F C56F C51F 3.1(5) . . . . ?
C54F C55F C56F C61F -179.7(3) . . . . ?
C54F C55F C64F C46F 0.3(5) . . . . ?
C54F C55F C64F C63F 179.8(3) . . . . ?
C55F C56F C61F C62F -0.6(5) . . . . ?
C56F C51F C52F C53F -1.7(5) . . . . ?
C56F C55F C64F C46F 178.7(3) . . . . ?
C56F C55F C64F C63F -1.9(5) . . . . ?
C56F C61F C62F C63F -0.8(5) . . . . ?
C61F C62F C63F C64F 0.8(5) . . . . ?
C62F C63F C64F C46F 180.0(3) . . . . ?
C62F C63F C64F C55F 0.6(5) . . . . ?
C64F C55F C56F C51F -175.2(3) . . . . ?
C64F C55F C56F C61F 1.9(5) . . . . ?
F92 B91 F92 B91 69.8(8) 2_856 . . 2_856 ?
F92 B91 F94 B91 46.3(6) . . . 2_856 ?
F92 B91 F94 B91 -69.2(10) 2_856 . . 2_856 ?
F93 B91 F92 B91 -165.9(9) . . . 2_856 ?
F93 B91 F94 B91 162.6(14) . . . 2_856 ?
F94 B91 F92 B91 -53.6(4) . . . 2_856 ?
C11G C12G C13G C14G 0.4(5) . . . . ?
C11G C12G O31G C32G 174.8(3) . . . . ?
C12G C11G C16G C15G 0.8(5) . . . . ?
C12G C11G C21G C22G 14.2(5) . . . . ?
C12G C11G C21G O23G -165.4(3) . . . . ?
C12G C13G C14G C15G 0.3(6) . . . . ?
C13G C12G O31G C32G -4.8(5) . . . . ?
C13G C14G C15G C16G -0.5(6) . . . . ?
C14G C15G C16G C11G -0.1(5) . . . . ?
C16G C11G C12G C13G -0.9(5) . . . . ?
C16G C11G C12G O31G 179.4(3) . . . . ?
C16G C11G C21G C22G -166.1(3) . . . . ?
C16G C11G C21G O23G 14.3(5) . . . . ?
C21G C11G C12G C13G 178.7(3) . . . . ?
C21G C11G C12G O31G -1.0(5) . . . . ?
C21G C11G C16G C15G -178.9(3) . . . . ?
O31G C12G C13G C14G -179.9(3) . . . . ?
C11H C12H C13H C14H -1.6(8) . . . . ?
C11H C12H O31H C32H 175.1(5) . . . . ?
C12H C11H C16H C15H -1.7(8) . . . . ?
C12H C11H C21H C22H -36.7(8) . . . . ?
C12H C11H C21H O23H 146.4(6) . . . . ?
C12H C13H C14H C15H -0.3(9) . . . . ?
C13H C12H O31H C32H -6.1(7) . . . . ?
C13H C14H C15H C16H 1.1(11) . . . . ?
C14H C15H C16H C11H -0.1(10) . . . . ?
C16H C11H C12H C13H 2.7(8) . . . . ?
C16H C11H C12H O31H -178.6(4) . . . . ?
C16H C11H C21H C22H 144.2(5) . . . . ?
C16H C11H C21H O23H -32.7(7) . . . . ?
C21H C11H C12H C13H -176.3(5) . . . . ?
C21H C11H C12H O31H 2.4(7) . . . . ?
C21H C11H C16H C15H 177.4(5) . . . . ?
O31H C12H C13H C14H 179.8(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.031 0.250 0.219 3773 1158 '14(C H4 O), 0.85(B F4)'
2 0.031 0.750 0.719 3773 1158 '14(C H4 O), 0.85(B F4)'
3 0.241 0.811 0.097 11 0 ' '
4 0.241 0.189 0.597 11 0 ' '
5 0.259 0.311 0.403 11 0 ' '
6 0.259 0.689 0.903 11 0 ' '
7 0.741 0.311 0.097 11 0 ' '
8 0.741 0.689 0.597 11 0 ' '
9 0.759 0.811 0.403 11 0 ' '
10 0.759 0.189 0.903 11 0 ' '
