#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:29:22 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557221.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_1557221
loop_
_publ_author_name
Mozaceanu,
Taylor,
Piper,
Argent,
Ward,
_publ_section_title
;
 Catalysis of an Aldol Condensation Using a Coordination Cage
;
_journal_issue                   1
_journal_name_full               Chemistry
_journal_page_first              22
_journal_page_last               32
_journal_paper_doi               10.3390/chemistry2010004
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety
'C336 H262 Co8 N72, 3.5(B2 F8), B2 F5, 1.434(C18 H12 O4), 7[BF4], 32[CH4O], 4.0[CH4O], 0.5[CH4O]'
_chemical_formula_sum            'C398.15 H435.65 B16 Co8 F64 N74.85 O39.35'
_chemical_formula_weight         8759.54
_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             2019-10-25
_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                 96.1279(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   32.77108(17)
_cell_length_b                   30.00687(16)
_cell_length_c                   40.3365(2)
_cell_measurement_reflns_used    65833
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.4152037684
_cell_measurement_theta_min      0.51065218597
_cell_volume                     39438.6(4)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.11.3-g5e171c4fa-release'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.11.3-g5e171c4fa-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.655-g749651b0-dials-1.11 (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  0.0474
_diffrn_reflns_av_unetI/netI     0.0507
_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            337794
_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         0.984
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.958844956137
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             18141
_exptl_crystal_preparation
'Crystal was soaked in a solution of 1,3-indandione 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         0.923
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2330
_refine_ls_number_reflns         62798
_refine_ls_number_restraints     5962
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29550
_reflns_number_total             62798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            C01a_1a_sq.cif
_cod_data_source_block           c01a_1a_sq
_cod_depositor_comments          'Adding full bibliography for 1557221.cif.'
_cod_original_cell_volume        39438.6(3)
_cod_database_code               1557221
_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
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
{B31A, F32A, F33A, F34A, F35A}
{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} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B91, F92, F93, F94}
{C11G, C12G, C13G, O14G, O15G, C21G, C22G, C23G, C24G, C25G, C26G} sigma for
1-2: 0.02, 1-3: 0.04
as in
{C11H, C12H, C13H, O14H, O15H, C21H, C22H, C23H, C24H, C25H, C26H}
5. Others
 Sof(C11H)=Sof(C12H)=Sof(H12C)=Sof(H12D)=Sof(C13H)=Sof(O14H)=Sof(O15H)=
 Sof(C21H)=Sof(C22H)=Sof(C23H)=Sof(H23H)=Sof(C24H)=Sof(H24H)=Sof(C25H)=
 Sof(H25H)=Sof(C26H)=Sof(H26N)=FVAR(1)
 Sof(B31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(F35A)=1-FVAR(2)
 Sof(B31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=FVAR(2)
 Fixed Sof: B41(0.5) F42(0.5) F43(0.5) F44(0.5) F45(0.5)
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), C12G(H12A,H12B), C12H(H12C,
 H12D)
6.b Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C23A(H23A), C24A(H24A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C43A(H43A), C44A(H44A),
 C52A(H52A), C53A(H53A), C54A(H54A), C61A(H61A), C62A(H62A), C63A(H63A),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C43B(H43B), C44B(H44B),
 C52B(H52B), C53B(H53B), C54B(H54B), C61B(H61B), C62B(H62B), C63B(H63B),
 C13C(H13C), C14C(H14C), C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C),
 C33C(H33C), C34C(H34C), C35C(H35C), C36C(H36C), C43C(H43C), C44C(H44C),
 C52C(H52C), C53C(H53C), C54C(H54C), C61C(H61C), C62C(H62C), C63C(H63C),
 C13D(H13D), C14D(H14D), C15D(H15D), C16D(H16D), C23D(H23D), C24D(H24D),
 C33D(H33D), C34D(H34D), C35D(H35D), C36D(H36D), C43D(H43D), C44D(H44D),
 C52D(H52D), C53D(H53D), C54D(H54D), C61D(H61D), C62D(H62D), C63D(H63D),
 C13E(H13E), C14E(H14E), C15E(H15E), C16E(H16E), C23E(H23E), C24E(H24E),
 C33E(H33E), C34E(H34E), C35E(H35E), C36E(H36E), C43E(H43E), C44E(H44E),
 C52E(H52E), C53E(H53E), C54E(H54E), C61E(H61E), C62E(H62E), C63E(H63E),
 C13F(H13F), C14F(H14F), C15F(H15F), C16F(H16F), C23F(H23F), C33F(H33F),
 C34F(H34F), C35F(H35F), C36F(H36F), C43F(H43F), C44F(H44F), C52F(H52F),
 C53F(H53F), C54F(H54F), C61F(H61F), C62F(H62F), C63F(H63F), C23G(H23G),
 C24G(H24G), C25G(H25G), C26G(H26M), C23H(H23H), C24H(H24H), C25H(H25H),
 C26H(H26N)
;
_olex2_submission_original_sample_id DMWMSv1-01_1,3-indandione_Co_MeOH
_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 0.64339(2) 0.71643(2) 0.72171(2) 0.05661(9) Uani 1 1 d . . . . .
Co2 Co 0.89739(2) 0.51397(2) 0.63498(2) 0.06763(10) Uani 1 1 d . . . . .
Co3 Co 0.73343(2) 0.45578(2) 0.38613(2) 0.06382(10) Uani 1 1 d . . . . .
Co4 Co 0.48425(2) 0.66218(2) 0.46311(2) 0.06039(9) Uani 1 1 d . . . . .
N11A N 0.60439(6) 0.75762(7) 0.68973(5) 0.0593(5) Uani 1 1 d D U . . .
C12A C 0.62071(7) 0.77200(8) 0.66204(6) 0.0576(5) Uani 1 1 d D U . . .
C13A C 0.59826(8) 0.79790(8) 0.63775(6) 0.0663(6) Uani 1 1 d D U . . .
H13A H 0.610027 0.807149 0.618354 0.080 Uiso 1 1 calc R U . . .
C14A C 0.55907(8) 0.80962(9) 0.64249(7) 0.0725(7) Uani 1 1 d D U . . .
H14A H 0.543076 0.826856 0.626158 0.087 Uiso 1 1 calc R U . . .
C15A C 0.54272(8) 0.79638(9) 0.67107(7) 0.0728(7) Uani 1 1 d D U . . .
H15A H 0.515700 0.804864 0.674939 0.087 Uiso 1 1 calc R U . . .
C16A C 0.56643(7) 0.77065(9) 0.69379(6) 0.0665(6) Uani 1 1 d D U . . .
H16A H 0.555106 0.761665 0.713459 0.080 Uiso 1 1 calc R U . . .
N21A N 0.68337(5) 0.73600(6) 0.68442(5) 0.0572(4) Uani 1 1 d D U . . .
N22A N 0.72241(6) 0.73206(7) 0.67608(5) 0.0614(5) Uani 1 1 d D U . . .
C23A C 0.72633(8) 0.75171(9) 0.64652(7) 0.0697(6) Uani 1 1 d D U . . .
H23A H 0.750527 0.752719 0.635505 0.084 Uiso 1 1 calc R U . . .
C24A C 0.68892(7) 0.77005(8) 0.63518(6) 0.0636(6) Uani 1 1 d D U . . .
H24A H 0.682043 0.786262 0.615135 0.076 Uiso 1 1 calc R U . . .
C25A C 0.66327(7) 0.75958(8) 0.65963(6) 0.0579(5) Uani 1 1 d D U . . .
C26A C 0.75355(7) 0.70464(8) 0.69429(6) 0.0603(5) Uani 1 1 d . U . . .
H26A H 0.750623 0.706695 0.718420 0.072 Uiso 1 1 calc R U . . .
H26B H 0.780983 0.716339 0.690716 0.072 Uiso 1 1 calc R U . . .
N31A N 0.95129(7) 0.47465(8) 0.65372(7) 0.0862(7) Uani 1 1 d D U . . .
C32A C 0.94510(9) 0.44764(10) 0.67962(10) 0.0928(10) Uani 1 1 d D U . . .
C33A C 0.97446(10) 0.41721(12) 0.69251(11) 0.1113(13) Uani 1 1 d D U . . .
H33A H 0.969720 0.398914 0.710934 0.134 Uiso 1 1 calc R U . . .
C34A C 1.01123(11) 0.41392(14) 0.67788(13) 0.1289(16) Uani 1 1 d D U . . .
H34A H 1.031474 0.392648 0.685713 0.155 Uiso 1 1 calc R U . . .
C35A C 1.01746(10) 0.44172(14) 0.65225(12) 0.1220(14) Uani 1 1 d D U . . .
H35A H 1.042520 0.440768 0.642401 0.146 Uiso 1 1 calc R U . . .
C36A C 0.98674(9) 0.47151(12) 0.64064(10) 0.1006(11) Uani 1 1 d D U . . .
H36A H 0.991270 0.490496 0.622544 0.121 Uiso 1 1 calc R U . . .
N41A N 0.87822(6) 0.48115(7) 0.67840(6) 0.0734(6) Uani 1 1 d D U . . .
N42A N 0.84445(7) 0.47620(7) 0.69436(6) 0.0705(5) Uani 1 1 d D U . . .
C43A C 0.85020(9) 0.44480(9) 0.71830(7) 0.0780(7) Uani 1 1 d D U . . .
H43A H 0.830670 0.435509 0.732669 0.094 Uiso 1 1 calc R U . . .
C44A C 0.88876(9) 0.42891(10) 0.71816(8) 0.0852(8) Uani 1 1 d D U . . .
H44A H 0.901895 0.406882 0.732471 0.102 Uiso 1 1 calc R U . . .
C45A C 0.90524(8) 0.45185(9) 0.69242(8) 0.0808(8) Uani 1 1 d D U . . .
C46A C 0.80815(8) 0.50283(9) 0.68515(7) 0.0700(6) Uani 1 1 d . U . . .
H46A H 0.784347 0.488042 0.693648 0.084 Uiso 1 1 calc R U . . .
H46B H 0.802984 0.503688 0.660525 0.084 Uiso 1 1 calc R U . . .
C51A C 0.75086(7) 0.65636(8) 0.68381(6) 0.0596(5) Uani 1 1 d D U . . .
C52A C 0.72005(7) 0.64147(8) 0.66100(6) 0.0621(6) Uani 1 1 d D U . . .
H52A H 0.700453 0.662245 0.651223 0.075 Uiso 1 1 calc R U . . .
C53A C 0.71637(7) 0.59664(9) 0.65154(7) 0.0692(6) Uani 1 1 d D U . . .
H53A H 0.693833 0.587417 0.636312 0.083 Uiso 1 1 calc R U . . .
C54A C 0.74490(7) 0.56595(9) 0.66398(6) 0.0649(6) Uani 1 1 d D U . . .
H54A H 0.741926 0.535495 0.657749 0.078 Uiso 1 1 calc R U . . .
C55A C 0.77939(7) 0.58011(8) 0.68656(6) 0.0606(5) Uani 1 1 d D U . . .
C56A C 0.78161(7) 0.62576(8) 0.69724(6) 0.0572(5) Uani 1 1 d D U . . .
C61A C 0.81511(7) 0.63882(9) 0.72059(6) 0.0630(6) Uani 1 1 d D U . . .
H61A H 0.816816 0.668614 0.728573 0.076 Uiso 1 1 calc R U . . .
C62A C 0.84449(8) 0.60911(9) 0.73148(6) 0.0682(6) Uani 1 1 d D U . . .
H62A H 0.866729 0.618390 0.746983 0.082 Uiso 1 1 calc R U . . .
C63A C 0.84279(8) 0.56462(9) 0.72027(6) 0.0680(6) Uani 1 1 d D U . . .
H63A H 0.863981 0.544454 0.728147 0.082 Uiso 1 1 calc R U . . .
C64A C 0.81084(7) 0.55005(8) 0.69809(6) 0.0625(6) Uani 1 1 d D U . . .
N11B N 0.91563(6) 0.57239(8) 0.66165(6) 0.0713(6) Uani 1 1 d D U . . .
C12B C 0.89192(7) 0.60898(8) 0.65435(6) 0.0641(6) Uani 1 1 d D U . . .
C13B C 0.90155(8) 0.65046(9) 0.66795(7) 0.0724(7) Uani 1 1 d D U . . .
H13B H 0.884817 0.675612 0.661844 0.087 Uiso 1 1 calc R U . . .
C14B C 0.93626(10) 0.65451(11) 0.69076(8) 0.0879(8) Uani 1 1 d D U . . .
H14B H 0.943561 0.682514 0.700659 0.105 Uiso 1 1 calc R U . . .
C15B C 0.95977(11) 0.61754(12) 0.69874(8) 0.0985(10) Uani 1 1 d D U . . .
H15B H 0.983512 0.619709 0.714377 0.118 Uiso 1 1 calc R U . . .
C16B C 0.94876(9) 0.57655(11) 0.68381(8) 0.0882(9) Uani 1 1 d D U . . .
H16B H 0.965233 0.551085 0.689567 0.106 Uiso 1 1 calc R U . . .
N21B N 0.84726(6) 0.55894(6) 0.62072(5) 0.0592(4) Uani 1 1 d . U . . .
N22B N 0.81028(6) 0.56162(7) 0.60210(5) 0.0604(5) Uani 1 1 d . U . . .
C23B C 0.79563(7) 0.60370(8) 0.60120(6) 0.0636(6) Uani 1 1 d . U . . .
H23B H 0.770624 0.613407 0.589304 0.076 Uiso 1 1 calc R U . . .
C24B C 0.82251(7) 0.62956(8) 0.62004(6) 0.0607(5) Uani 1 1 d . U . . .
H24B H 0.820197 0.660515 0.624429 0.073 Uiso 1 1 calc R U . . .
C25B C 0.85464(7) 0.60096(8) 0.63179(6) 0.0593(5) Uani 1 1 d . U . . .
C26B C 0.79325(7) 0.52398(8) 0.58232(6) 0.0640(6) Uani 1 1 d . U . . .
H26C H 0.763052 0.527302 0.578562 0.077 Uiso 1 1 calc R U . . .
H26D H 0.799246 0.496186 0.595141 0.077 Uiso 1 1 calc R U . . .
N31B N 0.70504(8) 0.39505(7) 0.36418(6) 0.0764(6) Uani 1 1 d D U . . .
C32B C 0.72500(10) 0.35769(9) 0.37322(7) 0.0800(8) Uani 1 1 d D U . . .
C33B C 0.70850(12) 0.31609(11) 0.36467(8) 0.0998(11) Uani 1 1 d D U . . .
H33B H 0.723069 0.289732 0.371572 0.120 Uiso 1 1 calc R U . . .
C34B C 0.67092(13) 0.31348(11) 0.34615(8) 0.1019(11) Uani 1 1 d D U . . .
H34B H 0.658928 0.285331 0.340361 0.122 Uiso 1 1 calc R U . . .
C35B C 0.65103(11) 0.35201(11) 0.33616(8) 0.0920(9) Uani 1 1 d D U . . .
H35B H 0.625278 0.350915 0.322915 0.110 Uiso 1 1 calc R U . . .
C36B C 0.66847(9) 0.39218(9) 0.34538(7) 0.0756(7) Uani 1 1 d D U . . .
H36B H 0.654461 0.418825 0.338352 0.091 Uiso 1 1 calc R U . . .
N41B N 0.77298(7) 0.40351(7) 0.40632(6) 0.0731(6) Uani 1 1 d D U . . .
N42B N 0.81001(8) 0.39862(8) 0.42500(7) 0.0884(7) Uani 1 1 d D U . . .
C43B C 0.82333(12) 0.35660(12) 0.42460(10) 0.1140(13) Uani 1 1 d D U . . .
H43B H 0.848211 0.345352 0.435745 0.137 Uiso 1 1 calc R U . . .
C44B C 0.79421(14) 0.33274(12) 0.40503(11) 0.1245(15) Uani 1 1 d D U . . .
H44B H 0.794876 0.301868 0.399893 0.149 Uiso 1 1 calc R U . . .
C45B C 0.76350(10) 0.36311(10) 0.39425(8) 0.0865(8) Uani 1 1 d D U . . .
C46B C 0.82669(9) 0.43507(11) 0.44595(7) 0.0807(8) Uani 1 1 d . U . . .
H46C H 0.822945 0.463269 0.433249 0.097 Uiso 1 1 calc R U . . .
H46D H 0.856537 0.430325 0.451490 0.097 Uiso 1 1 calc R U . . .
C51B C 0.80969(7) 0.51978(8) 0.54947(6) 0.0616(6) Uani 1 1 d D U . . .
C52B C 0.83588(7) 0.55131(8) 0.53914(6) 0.0651(6) Uani 1 1 d D U . . .
H52B H 0.841925 0.577160 0.552353 0.078 Uiso 1 1 calc R U . . .
C53B C 0.85393(8) 0.54593(9) 0.50929(7) 0.0679(6) Uani 1 1 d D U . . .
H53B H 0.872069 0.568119 0.502642 0.082 Uiso 1 1 calc R U . . .
C54B C 0.84578(8) 0.50960(9) 0.48996(7) 0.0697(6) Uani 1 1 d D U . . .
H54B H 0.859184 0.505958 0.470386 0.084 Uiso 1 1 calc R U . . .
C55B C 0.81752(7) 0.47678(8) 0.49843(7) 0.0646(6) Uani 1 1 d D U . . .
C56B C 0.79893(7) 0.48228(8) 0.52848(7) 0.0648(6) Uani 1 1 d D U . . .
C61B C 0.77026(7) 0.44970(8) 0.53704(7) 0.0707(7) Uani 1 1 d D U . . .
H61B H 0.757307 0.452911 0.556884 0.085 Uiso 1 1 calc R U . . .
C62B C 0.76137(9) 0.41369(10) 0.51663(8) 0.0802(8) Uani 1 1 d D U . . .
H62B H 0.742533 0.391853 0.522697 0.096 Uiso 1 1 calc R U . . .
C63B C 0.77942(9) 0.40857(10) 0.48726(8) 0.0819(8) Uani 1 1 d D U . . .
H63B H 0.772658 0.383347 0.473529 0.098 Uiso 1 1 calc R U . . .
C64B C 0.80706(8) 0.43956(9) 0.47767(7) 0.0724(7) Uani 1 1 d D U . . .
N11C N 0.77079(7) 0.46625(7) 0.34626(5) 0.0695(5) Uani 1 1 d D U . . .
C12C C 0.75442(8) 0.49305(9) 0.32176(6) 0.0691(6) Uani 1 1 d D U . . .
C13C C 0.77588(10) 0.50667(9) 0.29571(7) 0.0807(8) Uani 1 1 d D U . . .
H13C H 0.763921 0.526138 0.278813 0.097 Uiso 1 1 calc R U . . .
C14C C 0.81569(10) 0.49061(11) 0.29536(8) 0.0860(8) Uani 1 1 d D U . . .
H14C H 0.831435 0.498959 0.277901 0.103 Uiso 1 1 calc R U . . .
C15C C 0.83218(9) 0.46277(11) 0.32020(8) 0.0822(8) Uani 1 1 d D U . . .
H15C H 0.859263 0.451541 0.320077 0.099 Uiso 1 1 calc R U . . .
C16C C 0.80934(9) 0.45156(10) 0.34484(7) 0.0784(7) Uani 1 1 d D U . . .
H16C H 0.821045 0.432346 0.362007 0.094 Uiso 1 1 calc R U . . .
N21C N 0.69409(6) 0.49369(7) 0.35107(5) 0.0650(5) Uani 1 1 d D U . . .
N22C N 0.65451(7) 0.50645(8) 0.34532(6) 0.0720(6) Uani 1 1 d D U . . .
C23C C 0.64747(10) 0.52693(11) 0.31557(8) 0.0869(8) Uani 1 1 d D U . . .
H23C H 0.622030 0.539168 0.306330 0.104 Uiso 1 1 calc R U . . .
C24C C 0.68318(10) 0.52711(11) 0.30096(8) 0.0861(8) Uani 1 1 d D U . . .
H24C H 0.687773 0.539149 0.279896 0.103 Uiso 1 1 calc R U . . .
C25C C 0.71145(9) 0.50561(9) 0.32396(7) 0.0714(6) Uani 1 1 d D U . . .
C26C C 0.62670(8) 0.50116(10) 0.37041(7) 0.0736(7) Uani 1 1 d . U . . .
H26E H 0.632971 0.472858 0.382510 0.088 Uiso 1 1 calc R U . . .
H26F H 0.598268 0.499221 0.359414 0.088 Uiso 1 1 calc R U . . .
N31C N 0.44177(6) 0.66814(7) 0.50090(6) 0.0697(5) Uani 1 1 d D U . . .
C32C C 0.45454(8) 0.65063(9) 0.53093(7) 0.0685(6) Uani 1 1 d D U . . .
C33C C 0.43247(9) 0.65459(10) 0.55811(8) 0.0829(8) Uani 1 1 d D U . . .
H33C H 0.442379 0.641730 0.578950 0.099 Uiso 1 1 calc R U . . .
C34C C 0.39533(10) 0.67783(11) 0.55442(9) 0.0909(9) Uani 1 1 d D U . . .
H34C H 0.379493 0.681312 0.572654 0.109 Uiso 1 1 calc R U . . .
C35C C 0.38235(10) 0.69551(11) 0.52366(10) 0.0975(10) Uani 1 1 d D U . . .
H35C H 0.357344 0.711713 0.520377 0.117 Uiso 1 1 calc R U . . .
C36C C 0.40576(9) 0.68962(10) 0.49763(9) 0.0857(8) Uani 1 1 d D U . . .
H36C H 0.395919 0.701325 0.476390 0.103 Uiso 1 1 calc R U . . .
N41C N 0.51723(6) 0.63469(7) 0.50758(5) 0.0597(5) Uani 1 1 d D U . . .
N42C N 0.55377(6) 0.61544(7) 0.51736(5) 0.0612(5) Uani 1 1 d D U . . .
C43C C 0.55481(8) 0.59893(9) 0.54834(6) 0.0666(6) Uani 1 1 d D U . . .
H43C H 0.577339 0.584102 0.560378 0.080 Uiso 1 1 calc R U . . .
C44C C 0.51736(8) 0.60734(9) 0.55952(6) 0.0671(6) Uani 1 1 d D U . . .
H44C H 0.508617 0.599275 0.580415 0.080 Uiso 1 1 calc R U . . .
C45C C 0.49507(7) 0.63023(8) 0.53361(6) 0.0636(6) Uani 1 1 d D U . . .
C46C C 0.58568(7) 0.61405(8) 0.49483(6) 0.0625(6) Uani 1 1 d . U . . .
H46E H 0.612815 0.613899 0.508218 0.075 Uiso 1 1 calc R U . . .
H46F H 0.583933 0.641469 0.481103 0.075 Uiso 1 1 calc R U . . .
C51C C 0.62949(7) 0.53937(8) 0.39527(7) 0.0653(6) Uani 1 1 d D U . . .
C52C C 0.65443(7) 0.57492(8) 0.39125(7) 0.0661(6) Uani 1 1 d D U . . .
H52C H 0.669869 0.575972 0.372629 0.079 Uiso 1 1 calc R U . . .
C53C C 0.65745(7) 0.60985(8) 0.41437(7) 0.0648(6) Uani 1 1 d D U . . .
H53C H 0.675365 0.634136 0.411580 0.078 Uiso 1 1 calc R U . . .
C54C C 0.63514(7) 0.60927(8) 0.44055(6) 0.0632(6) Uani 1 1 d D U . . .
H54C H 0.637605 0.633331 0.455943 0.076 Uiso 1 1 calc R U . . .
C55C C 0.60825(7) 0.57392(8) 0.44570(6) 0.0594(5) Uani 1 1 d D U . . .
C56C C 0.60564(7) 0.53771(8) 0.42294(6) 0.0610(6) Uani 1 1 d D U . . .
C61C C 0.57793(7) 0.50188(8) 0.42786(7) 0.0676(6) Uani 1 1 d D U . . .
H61C H 0.575757 0.477388 0.412856 0.081 Uiso 1 1 calc R U . . .
C62C C 0.55494(8) 0.50276(9) 0.45370(7) 0.0701(6) Uani 1 1 d D U . . .
H62C H 0.537388 0.478346 0.457053 0.084 Uiso 1 1 calc R U . . .
C63C C 0.55650(7) 0.53930(8) 0.47582(7) 0.0661(6) Uani 1 1 d D U . . .
H63C H 0.539290 0.539733 0.493336 0.079 Uiso 1 1 calc R U . . .
C64C C 0.58289(7) 0.57444(8) 0.47217(6) 0.0600(5) Uani 1 1 d D U . . .
N11D N 0.44183(7) 0.69401(8) 0.42643(6) 0.0739(6) Uani 1 1 d D U . . .
C12D C 0.44195(8) 0.73879(10) 0.42733(8) 0.0759(7) Uani 1 1 d D U . . .
C13D C 0.41353(10) 0.76420(12) 0.40643(9) 0.0953(10) Uani 1 1 d D U . . .
H13D H 0.414075 0.795841 0.407264 0.114 Uiso 1 1 calc R U . . .
C14D C 0.38522(11) 0.74239(15) 0.38496(11) 0.1164(13) Uani 1 1 d D U . . .
H14D H 0.365336 0.759013 0.371248 0.140 Uiso 1 1 calc R U . . .
C15D C 0.38521(11) 0.69590(14) 0.38297(10) 0.1137(13) Uani 1 1 d D U . . .
H15D H 0.366288 0.680279 0.367687 0.136 Uiso 1 1 calc R U . . .
C16D C 0.41413(9) 0.67383(12) 0.40438(9) 0.0956(10) Uani 1 1 d D U . . .
H16D H 0.414484 0.642199 0.403465 0.115 Uiso 1 1 calc R U . . .
N21D N 0.49916(6) 0.73191(7) 0.46928(6) 0.0663(5) Uani 1 1 d D U . . .
N22D N 0.52478(7) 0.75930(7) 0.48811(6) 0.0688(5) Uani 1 1 d D U . . .
C23D C 0.51397(10) 0.80266(9) 0.48259(8) 0.0795(8) Uani 1 1 d D U . . .
H23D H 0.526937 0.827933 0.493285 0.095 Uiso 1 1 calc R U . . .
C24D C 0.48097(9) 0.80309(10) 0.45880(8) 0.0784(7) Uani 1 1 d D U . . .
H24D H 0.466673 0.828481 0.449531 0.094 Uiso 1 1 calc R U . . .
C25D C 0.47275(8) 0.75896(9) 0.45104(7) 0.0711(7) Uani 1 1 d D U . . .
C26D C 0.55702(8) 0.74257(9) 0.51277(6) 0.0668(6) Uani 1 1 d . U . . .
H26G H 0.579482 0.764745 0.515675 0.080 Uiso 1 1 calc R U . . .
H26H H 0.568389 0.714783 0.504226 0.080 Uiso 1 1 calc R U . . .
N31D N 0.68573(6) 0.67163(7) 0.74835(5) 0.0618(5) Uani 1 1 d D U . . .
C32D C 0.68294(8) 0.62852(8) 0.73901(6) 0.0657(6) Uani 1 1 d D U . . .
C33D C 0.71016(8) 0.59651(9) 0.75257(7) 0.0733(7) Uani 1 1 d D U . . .
H33D H 0.707445 0.566292 0.745674 0.088 Uiso 1 1 calc R U . . .
C34D C 0.74118(10) 0.60935(10) 0.77620(7) 0.0839(8) Uani 1 1 d D U . . .
H34D H 0.760407 0.587963 0.785633 0.101 Uiso 1 1 calc R U . . .
C35D C 0.74446(9) 0.65304(10) 0.78624(7) 0.0796(7) Uani 1 1 d D U . . .
H35D H 0.765722 0.662320 0.802645 0.096 Uiso 1 1 calc R U . . .
C36D C 0.71586(8) 0.68327(10) 0.77176(6) 0.0684(6) Uani 1 1 d D U . . .
H36D H 0.717755 0.713494 0.778762 0.082 Uiso 1 1 calc R U . . .
N41D N 0.62654(6) 0.65231(7) 0.69944(5) 0.0653(5) Uani 1 1 d D U . . .
N42D N 0.59657(7) 0.63339(8) 0.67893(6) 0.0747(6) Uani 1 1 d D U . . .
C43D C 0.60035(11) 0.58809(11) 0.67917(9) 0.0970(10) Uani 1 1 d D U . . .
H43D H 0.582950 0.567688 0.666400 0.116 Uiso 1 1 calc R U . . .
C44D C 0.63356(11) 0.57733(11) 0.70101(9) 0.0934(9) Uani 1 1 d D U . . .
H44D H 0.643982 0.548412 0.706512 0.112 Uiso 1 1 calc R U . . .
C45D C 0.64891(8) 0.61811(9) 0.71352(7) 0.0703(6) Uani 1 1 d D U . . .
C46D C 0.56679(8) 0.65922(10) 0.65751(7) 0.0762(7) Uani 1 1 d . U . . .
H46G H 0.559804 0.686480 0.669529 0.091 Uiso 1 1 calc R U . . .
H46H H 0.541365 0.641466 0.652802 0.091 Uiso 1 1 calc R U . . .
C51D C 0.54225(7) 0.73322(8) 0.54633(6) 0.0638(6) Uani 1 1 d D U . . .
C52D C 0.50441(8) 0.74638(9) 0.55397(7) 0.0689(6) Uani 1 1 d D U . . .
H52D H 0.486612 0.762445 0.538113 0.083 Uiso 1 1 calc R U . . .
C53D C 0.49181(8) 0.73598(9) 0.58564(7) 0.0735(7) Uani 1 1 d D U . . .
H53D H 0.465633 0.745528 0.590929 0.088 Uiso 1 1 calc R U . . .
C54D C 0.51625(8) 0.71291(9) 0.60816(7) 0.0714(7) Uani 1 1 d D U . . .
H54D H 0.506755 0.705888 0.628979 0.086 Uiso 1 1 calc R U . . .
C55D C 0.55598(7) 0.69864(9) 0.60181(6) 0.0663(6) Uani 1 1 d D U . . .
C56D C 0.56955(7) 0.70991(8) 0.57031(6) 0.0634(6) Uani 1 1 d D U . . .
C61D C 0.60960(7) 0.69691(9) 0.56390(7) 0.0673(6) Uani 1 1 d D U . . .
H61D H 0.619823 0.706180 0.543836 0.081 Uiso 1 1 calc R U . . .
C62D C 0.63362(8) 0.67134(10) 0.58606(7) 0.0759(7) Uani 1 1 d D U . . .
H62D H 0.659897 0.661912 0.580919 0.091 Uiso 1 1 calc R U . . .
C63D C 0.61967(8) 0.65885(10) 0.61654(7) 0.0723(7) Uani 1 1 d D U . . .
H63D H 0.636528 0.640670 0.631648 0.087 Uiso 1 1 calc R U . . .
C64D C 0.58209(7) 0.67252(9) 0.62476(7) 0.0686(6) Uani 1 1 d D U . . .
N11E N 0.59897(6) 0.70572(7) 0.75703(5) 0.0639(5) Uani 1 1 d D U . . .
C12E C 0.60045(8) 0.73540(9) 0.78185(6) 0.0684(6) Uani 1 1 d D U . . .
C13E C 0.57412(10) 0.73318(12) 0.80720(7) 0.0867(8) Uani 1 1 d D U . . .
H13E H 0.575343 0.754569 0.824637 0.104 Uiso 1 1 calc R U . . .
C14E C 0.54609(10) 0.69795(13) 0.80542(9) 0.1000(10) Uani 1 1 d D U . . .
H14E H 0.527896 0.695066 0.822117 0.120 Uiso 1 1 calc R U . . .
C15E C 0.54441(9) 0.66794(12) 0.78036(8) 0.0862(8) Uani 1 1 d D U . . .
H15E H 0.525057 0.644268 0.779119 0.103 Uiso 1 1 calc R U . . .
C16E C 0.57159(8) 0.67246(10) 0.75650(7) 0.0730(7) Uani 1 1 d D U . . .
H16E H 0.570777 0.651105 0.739054 0.088 Uiso 1 1 calc R U . . .
N21E N 0.65557(6) 0.77024(7) 0.75660(5) 0.0624(5) Uani 1 1 d D U . . .
N22E N 0.68201(7) 0.80435(7) 0.76322(5) 0.0686(5) Uani 1 1 d D U . . .
C23E C 0.67565(10) 0.82549(10) 0.79205(7) 0.0819(8) Uani 1 1 d D U . . .
H23E H 0.690665 0.850130 0.801807 0.098 Uiso 1 1 calc R U . . .
C24E C 0.64318(10) 0.80421(10) 0.80436(7) 0.0813(8) Uani 1 1 d D U . . .
H24E H 0.630958 0.811469 0.823988 0.098 Uiso 1 1 calc R U . . .
C25E C 0.63198(8) 0.76965(9) 0.78190(6) 0.0694(6) Uani 1 1 d D U . . .
C26E C 0.70852(8) 0.81959(9) 0.73878(7) 0.0697(6) Uani 1 1 d . U . . .
H26I H 0.718840 0.793417 0.727280 0.084 Uiso 1 1 calc R U . . .
H26J H 0.732481 0.835226 0.750478 0.084 Uiso 1 1 calc R U . . .
N31E N 0.80086(7) 1.04567(7) 0.57162(5) 0.0705(5) Uani 1 1 d D U . . .
C32E C 0.79242(7) 1.01183(8) 0.54935(6) 0.0643(6) Uani 1 1 d D U . . .
C33E C 0.81099(8) 1.00911(10) 0.51998(7) 0.0758(7) Uani 1 1 d D U . . .
H33E H 0.804946 0.984895 0.505086 0.091 Uiso 1 1 calc R U . . .
C34E C 0.83791(10) 1.04139(12) 0.51267(8) 0.0927(9) Uani 1 1 d D U . . .
H34E H 0.851120 1.039730 0.492857 0.111 Uiso 1 1 calc R U . . .
C35E C 0.84557(10) 1.07605(12) 0.53422(9) 0.0969(10) Uani 1 1 d D U . . .
H35E H 0.863643 1.099303 0.529285 0.116 Uiso 1 1 calc R U . . .
C36E C 0.82644(9) 1.07715(11) 0.56398(7) 0.0838(8) Uani 1 1 d D U . . .
H36E H 0.832150 1.101312 0.578985 0.101 Uiso 1 1 calc R U . . .
N41E N 0.74275(6) 0.98578(6) 0.58463(5) 0.0607(5) Uani 1 1 d D U . . .
N42E N 0.71438(6) 0.95250(7) 0.58359(5) 0.0647(5) Uani 1 1 d D U . . .
C43E C 0.71608(8) 0.92670(8) 0.55645(7) 0.0689(6) Uani 1 1 d D U . . .
H43E H 0.699472 0.901324 0.550717 0.083 Uiso 1 1 calc R U . . .
C44E C 0.74581(8) 0.94331(8) 0.53860(6) 0.0671(6) Uani 1 1 d D U . . .
H44E H 0.753836 0.932185 0.518224 0.081 Uiso 1 1 calc R U . . .
C45E C 0.76190(7) 0.98022(8) 0.55675(6) 0.0618(6) Uani 1 1 d D U . . .
C46E C 0.68967(7) 0.94303(8) 0.61043(7) 0.0639(6) Uani 1 1 d . U . . .
H46I H 0.663189 0.930045 0.600960 0.077 Uiso 1 1 calc R U . . .
H46J H 0.683706 0.971305 0.621611 0.077 Uiso 1 1 calc R U . . .
C51E C 0.68682(7) 0.85054(8) 0.71315(6) 0.0627(6) Uani 1 1 d D U . . .
C52E C 0.64691(8) 0.86373(9) 0.71466(7) 0.0697(6) Uani 1 1 d D U . . .
H52E H 0.631984 0.852265 0.731711 0.084 Uiso 1 1 calc R U . . .
C53E C 0.62808(8) 0.89366(9) 0.69154(7) 0.0693(6) Uani 1 1 d D U . . .
H53E H 0.600783 0.903166 0.693487 0.083 Uiso 1 1 calc R U . . .
C54E C 0.64807(7) 0.90945(8) 0.66629(7) 0.0657(6) Uani 1 1 d D U . . .
H54E H 0.634493 0.929821 0.650808 0.079 Uiso 1 1 calc R U . . .
C55E C 0.68874(7) 0.89624(8) 0.66249(6) 0.0601(5) Uani 1 1 d D U . . .
C56E C 0.70855(7) 0.86625(8) 0.68690(6) 0.0630(6) Uani 1 1 d D U . . .
C61E C 0.74964(7) 0.85277(8) 0.68354(7) 0.0693(6) Uani 1 1 d D U . . .
H61E H 0.763542 0.833628 0.699780 0.083 Uiso 1 1 calc R U . . .
C62E C 0.76898(7) 0.86685(9) 0.65763(7) 0.0701(6) Uani 1 1 d D U . . .
H62E H 0.796163 0.856979 0.655685 0.084 Uiso 1 1 calc R U . . .
C63E C 0.74973(7) 0.89596(8) 0.63329(7) 0.0671(6) Uani 1 1 d D U . . .
H63E H 0.763790 0.905077 0.615027 0.081 Uiso 1 1 calc R U . . .
C64E C 0.71035(7) 0.91124(8) 0.63602(7) 0.0625(6) Uani 1 1 d D U . . .
N11F N 0.87696(6) 0.45873(7) 0.60429(6) 0.0718(6) Uani 1 1 d D U . . .
C12F C 0.89245(8) 0.45578(9) 0.57495(8) 0.0732(7) Uani 1 1 d D U . . .
C13F C 0.88260(8) 0.42122(9) 0.55292(9) 0.0810(8) Uani 1 1 d D U . . .
H13F H 0.894086 0.420162 0.532283 0.097 Uiso 1 1 calc R U . . .
C14F C 0.85626(9) 0.38852(10) 0.56090(9) 0.0851(8) Uani 1 1 d D U . . .
H14F H 0.849528 0.364408 0.546055 0.102 Uiso 1 1 calc R U . . .
C15F C 0.83981(9) 0.39106(9) 0.59053(9) 0.0864(8) Uani 1 1 d D U . . .
H15F H 0.821137 0.368987 0.596497 0.104 Uiso 1 1 calc R U . . .
C16F C 0.85078(8) 0.42640(9) 0.61177(8) 0.0781(7) Uani 1 1 d D U . . .
H16F H 0.839417 0.427924 0.632442 0.094 Uiso 1 1 calc R U . . .
N21F N 0.92762(6) 0.52454(7) 0.59083(6) 0.0712(6) Uani 1 1 d D U . . .
N22F N 0.95680(7) 0.55066(7) 0.57955(7) 0.0771(6) Uani 1 1 d D U . . .
C23F C 0.96823(9) 0.53532(10) 0.55054(9) 0.0878(8) Uani 1 1 d D U . . .
H23F H 0.988035 0.548591 0.538070 0.105 Uiso 1 1 calc R U . . .
C24F C 0.94594(9) 0.49646(10) 0.54192(9) 0.0889(9) Uani 1 1 d D U . . .
C25F C 0.92142(8) 0.49170(9) 0.56832(8) 0.0721(7) Uani 1 1 d D U . . .
C26F C 0.97125(8) 0.59086(9) 0.59654(8) 0.0771(7) Uani 1 1 d . U . . .
H26K H 1.000226 0.595858 0.592678 0.093 Uiso 1 1 calc R U . . .
H26L H 0.970346 0.586796 0.620804 0.093 Uiso 1 1 calc R U . . .
N31F N 1.03593(6) 0.90381(7) 0.55219(5) 0.0628(5) Uani 1 1 d D U . . .
C32F C 1.02048(7) 0.92029(8) 0.57934(6) 0.0631(6) Uani 1 1 d D U . . .
C33F C 1.03225(8) 0.96112(9) 0.59367(7) 0.0705(7) Uani 1 1 d D U . . .
H33F H 1.020394 0.971969 0.612584 0.085 Uiso 1 1 calc R U . . .
C34F C 1.06186(9) 0.98547(10) 0.57942(8) 0.0802(8) Uani 1 1 d D U . . .
H34F H 1.071596 1.012828 0.589137 0.096 Uiso 1 1 calc R U . . .
C35F C 1.07700(8) 0.96980(10) 0.55121(8) 0.0782(7) Uani 1 1 d D U . . .
H35F H 1.096537 0.986711 0.540765 0.094 Uiso 1 1 calc R U . . .
C36F C 1.06350(8) 0.92906(9) 0.53812(7) 0.0725(7) Uani 1 1 d D U . . .
H36F H 1.074030 0.918506 0.518520 0.087 Uiso 1 1 calc R U . . .
N41F N 0.97743(5) 0.85494(6) 0.57598(5) 0.0576(4) Uani 1 1 d D U . . .
N42F N 0.94769(6) 0.83791(6) 0.59303(5) 0.0595(5) Uani 1 1 d D U . . .
C43F C 0.94196(7) 0.86290(9) 0.61976(6) 0.0657(6) Uani 1 1 d D U . . .
H43F H 0.923199 0.856760 0.635568 0.079 Uiso 1 1 calc R U . . .
C44F C 0.96778(7) 0.89866(9) 0.62027(6) 0.0659(6) Uani 1 1 d D U . . .
H44F H 0.970406 0.922401 0.635929 0.079 Uiso 1 1 calc R U . . .
C45F C 0.98939(7) 0.89256(8) 0.59272(6) 0.0608(5) Uani 1 1 d D U . . .
C46F C 0.92781(7) 0.79580(8) 0.58341(6) 0.0613(6) Uani 1 1 d . U . . .
H46K H 0.925573 0.793158 0.558821 0.074 Uiso 1 1 calc R U . . .
H46L H 0.899602 0.796270 0.590084 0.074 Uiso 1 1 calc R U . . .
C51F C 0.94614(7) 0.63219(8) 0.58517(7) 0.0661(6) Uani 1 1 d D U . . .
C52F C 0.91383(7) 0.62857(9) 0.56104(7) 0.0701(6) Uani 1 1 d D U . . .
H52F H 0.906792 0.600288 0.551494 0.084 Uiso 1 1 calc R U . . .
C53F C 0.89054(7) 0.66697(8) 0.55003(7) 0.0669(6) Uani 1 1 d D U . . .
H53F H 0.867292 0.664046 0.533971 0.080 Uiso 1 1 calc R U . . .
C54F C 0.90153(7) 0.70727(8) 0.56243(6) 0.0625(6) Uani 1 1 d D U . . .
H54F H 0.886008 0.732651 0.554675 0.075 Uiso 1 1 calc R U . . .
C55F C 0.93584(7) 0.71301(8) 0.58687(6) 0.0591(5) Uani 1 1 d D U . . .
C56F C 0.95780(7) 0.67402(8) 0.59903(6) 0.0628(6) Uani 1 1 d D U . . .
C61F C 0.99193(8) 0.67902(9) 0.62416(7) 0.0705(7) Uani 1 1 d D U . . .
H61F H 1.006605 0.653505 0.632761 0.085 Uiso 1 1 calc R U . . .
C62F C 1.00339(8) 0.72070(10) 0.63578(7) 0.0769(7) Uani 1 1 d D U . . .
H62F H 1.025572 0.723777 0.652819 0.092 Uiso 1 1 calc R U . . .
C63F C 0.98265(8) 0.75872(9) 0.62271(7) 0.0684(6) Uani 1 1 d D U . . .
H63F H 0.991398 0.787331 0.630653 0.082 Uiso 1 1 calc R U . . .
C64F C 0.94964(7) 0.75524(8) 0.59843(6) 0.0602(5) Uani 1 1 d D U . . .
B11 B 0.67191(8) 0.55366(10) 0.56277(8) 0.0657(7) Uani 1 1 d D U . . .
F12 F 0.64940(6) 0.55160(8) 0.53259(4) 0.1075(6) Uani 1 1 d D U . . .
F13 F 0.64355(5) 0.55916(6) 0.58737(4) 0.0834(4) Uani 1 1 d D U . . .
F14 F 0.69923(5) 0.58746(6) 0.56545(5) 0.0869(5) Uani 1 1 d D U . . .
F15 F 0.69153(5) 0.51333(6) 0.56909(6) 0.1029(6) Uani 1 1 d D U . . .
B21 B 0.85087(9) 0.77077(10) 0.65432(9) 0.0722(8) Uani 1 1 d D U . . .
F22 F 0.83183(7) 0.73742(7) 0.63671(7) 0.1317(8) Uani 1 1 d D U . . .
F23 F 0.82707(6) 0.77989(7) 0.67995(6) 0.1140(7) Uani 1 1 d D U . . .
F24 F 0.85387(6) 0.80836(6) 0.63599(6) 0.1071(6) Uani 1 1 d D U . . .
F25 F 0.88937(5) 0.75691(6) 0.66871(6) 0.1070(6) Uani 1 1 d D U . . .
B31 B 0.61711(19) 0.8544(2) 0.55511(17) 0.0598(18) Uani 0.625(3) 1 d D U P A 1
F32 F 0.6173(2) 0.84170(19) 0.52455(10) 0.162(2) Uani 0.625(3) 1 d D U P A 1
F33 F 0.61379(10) 0.90215(10) 0.55512(10) 0.1116(12) Uani 0.625(3) 1 d D U P A
1
F34 F 0.64947(7) 0.84358(9) 0.57654(7) 0.0774(8) Uani 0.625(3) 1 d D U P A 1
F35 F 0.58050(9) 0.83736(16) 0.56536(11) 0.142(2) Uani 0.625(3) 1 d D U P A 1
B31A B 0.6154(4) 0.8510(4) 0.5556(3) 0.091(4) Uani 0.375(3) 1 d D U P A 2
F32A F 0.6142(2) 0.80623(19) 0.55775(14) 0.116(2) Uani 0.375(3) 1 d D U P A 2
F33A F 0.5849(2) 0.8633(3) 0.52851(16) 0.149(3) Uani 0.375(3) 1 d D U P A 2
F34A F 0.6493(2) 0.8607(3) 0.5412(3) 0.180(4) Uani 0.375(3) 1 d D U P A 2
F35A F 0.6069(3) 0.8773(2) 0.58104(14) 0.142(3) Uani 0.375(3) 1 d D U P A 2
B41 B 0.8810(3) 0.3083(3) 0.4963(2) 0.165(4) Uani 0.5 1 d D U P . .
F42 F 0.9064(2) 0.3009(2) 0.51952(19) 0.182(2) Uani 0.5 1 d D U P . .
F43 F 0.8399(3) 0.3019(2) 0.5065(2) 0.228(3) Uani 0.5 1 d D U P . .
F44 F 0.8769(3) 0.2831(3) 0.4700(2) 0.251(4) Uani 0.5 1 d D U P . .
F45 F 0.88835(18) 0.3495(2) 0.48965(13) 0.164(2) Uani 0.5 1 d D U P . .
B91 B 0.4900(2) 0.8310(2) 0.7445(2) 0.151(3) Uani 1 1 d D U . . .
F92 F 0.47194(12) 0.81925(15) 0.71249(11) 0.2151(17) Uani 1 1 d D U . . .
F93 F 0.500000 0.78448(11) 0.750000 0.1660(18) Uani 1 2 d DS TU P . .
F94 F 0.53110(6) 0.85133(7) 0.73932(5) 0.0950(5) Uani 1 1 d D U . . .
C11G C 0.68678(7) 0.69703(8) 0.50334(6) 0.0563(5) Uani 1 1 d D U . . .
C12G C 0.71037(7) 0.65443(8) 0.49984(6) 0.0578(5) Uani 1 1 d D U . . .
H12A H 0.713309 0.648174 0.476112 0.069 Uiso 1 1 calc R U . . .
H12B H 0.696324 0.628929 0.509293 0.069 Uiso 1 1 calc R U . . .
C13G C 0.75240(7) 0.66268(8) 0.51947(6) 0.0590(5) Uani 1 1 d D U . . .
O14G O 0.65291(5) 0.70528(6) 0.48974(4) 0.0640(4) Uani 1 1 d D U . . .
O15G O 0.78154(5) 0.63798(6) 0.52075(5) 0.0716(5) Uani 1 1 d D U . . .
C21G C 0.71282(7) 0.72661(8) 0.52615(6) 0.0553(5) Uani 1 1 d D U . . .
C22G C 0.75031(7) 0.70660(8) 0.53610(6) 0.0560(5) Uani 1 1 d D U . . .
C23G C 0.77980(7) 0.72774(8) 0.55794(6) 0.0609(5) Uani 1 1 d D U . . .
H23G H 0.805385 0.713784 0.564605 0.073 Uiso 1 1 calc R U . . .
C24G C 0.77114(8) 0.76915(8) 0.56962(6) 0.0647(6) Uani 1 1 d D U . . .
H24G H 0.790936 0.784061 0.584599 0.078 Uiso 1 1 calc R U . . .
C25G C 0.73375(8) 0.78962(8) 0.55982(6) 0.0644(6) Uani 1 1 d D U . . .
H25G H 0.728521 0.818365 0.568294 0.077 Uiso 1 1 calc R U . . .
C26G C 0.70356(8) 0.76902(8) 0.53781(6) 0.0627(6) Uani 1 1 d D U . . .
H26M H 0.678052 0.783115 0.531104 0.075 Uiso 1 1 calc R U . . .
C11H C 0.4806(2) 0.5510(3) 0.7473(2) 0.087(2) Uani 0.420(2) 1 d D U P B -1
C12H C 0.4455(3) 0.5282(3) 0.7259(2) 0.097(2) Uani 0.420(2) 1 d D U P B -1
H12C H 0.430252 0.549715 0.710573 0.116 Uiso 0.420(2) 1 calc R U P B -1
H12D H 0.426133 0.514044 0.739921 0.116 Uiso 0.420(2) 1 calc R U P B -1
C13H C 0.4679(2) 0.4919(3) 0.7057(2) 0.110(3) Uani 0.420(2) 1 d D U P B -1
O14H O 0.47553(18) 0.5834(2) 0.76506(15) 0.1087(19) Uani 0.420(2) 1 d D U P B
-1
O15H O 0.4539(2) 0.4605(4) 0.6887(2) 0.201(5) Uani 0.420(2) 1 d D U P B -1
C21H C 0.5201(3) 0.5287(3) 0.7416(2) 0.095(2) Uani 0.420(2) 1 d D U P B -1
C22H C 0.5136(2) 0.4952(3) 0.71837(19) 0.097(2) Uani 0.420(2) 1 d D U P B -1
C23H C 0.5452(3) 0.4705(3) 0.7068(3) 0.118(3) Uani 0.420(2) 1 d D U P B -1
H23H H 0.539362 0.451653 0.687994 0.142 Uiso 0.420(2) 1 calc R U P B -1
C24H C 0.5870(3) 0.4731(4) 0.7231(2) 0.118(3) Uani 0.420(2) 1 d D U P B -1
H24H H 0.609052 0.454351 0.718473 0.141 Uiso 0.420(2) 1 calc R U P B -1
C25H C 0.5894(3) 0.5082(3) 0.7470(2) 0.118(3) Uani 0.420(2) 1 d D U P B -1
H25H H 0.616060 0.512220 0.758319 0.141 Uiso 0.420(2) 1 calc R U P B -1
C26H C 0.5609(3) 0.5375(3) 0.7571(2) 0.096(2) Uani 0.420(2) 1 d D U P B -1
H26N H 0.567400 0.560942 0.772538 0.115 Uiso 0.420(2) 1 calc R U P B -1
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
N11A Co1 N21A 77.88(7) . .
N11A Co1 N31D 172.63(8) . .
N11A Co1 N41D 98.93(8) . .
N11A Co1 N11E 94.76(7) . .
N11A Co1 N21E 91.04(8) . .
N31D Co1 N21A 96.36(7) . .
N31D Co1 N41D 76.89(8) . .
N31D Co1 N11E 91.25(7) . .
N31D Co1 N21E 94.48(8) . .
N41D Co1 N21A 95.64(7) . .
N11E Co1 N21A 171.84(7) . .
N11E Co1 N41D 88.93(8) . .
N21E Co1 N21A 99.57(8) . .
N21E Co1 N41D 163.28(8) . .
N21E Co1 N11E 76.82(8) . .
N41A Co2 N31A 76.60(9) . .
N11B Co2 N31A 95.59(9) . .
N11B Co2 N41A 93.24(9) . .
N11B Co2 N21B 77.43(8) . .
N11B Co2 N11F 174.76(8) . .
N11B Co2 N21F 99.74(9) . .
N21B Co2 N31A 172.98(10) . .
N21B Co2 N41A 102.85(8) . .
N11F Co2 N31A 88.48(9) . .
N11F Co2 N41A 90.91(9) . .
N11F Co2 N21B 98.53(8) . .
N11F Co2 N21F 77.17(9) . .
N21F Co2 N31A 86.54(9) . .
N21F Co2 N41A 159.65(8) . .
N21F Co2 N21B 95.27(8) . .
N31B Co3 N41E 170.86(8) . 7_666
N41B Co3 N31B 75.98(9) . .
N41B Co3 N11C 91.24(9) . .
N41B Co3 N31E 91.72(9) . 7_666
N41B Co3 N41E 102.33(8) . 7_666
N11C Co3 N31B 94.06(9) . .
N11C Co3 N41E 94.97(8) . 7_666
N21C Co3 N31B 88.57(8) . .
N21C Co3 N41B 160.10(8) . .
N21C Co3 N11C 77.20(9) . .
N21C Co3 N31E 101.94(8) . 7_666
N21C Co3 N41E 94.85(7) . 7_666
N31E Co3 N31B 93.92(9) 7_666 .
N31E Co3 N11C 171.95(8) 7_666 .
N31E Co3 N41E 77.09(8) 7_666 7_666
N31C Co4 N41F 170.43(8) . 7_666
N41C Co4 N31C 75.54(8) . .
N41C Co4 N21D 100.82(8) . .
N41C Co4 N41F 103.61(7) . 7_666
N11D Co4 N31C 91.75(9) . .
N11D Co4 N41C 167.13(8) . .
N11D Co4 N21D 76.69(9) . .
N11D Co4 N31F 93.16(8) . 7_666
N11D Co4 N41F 89.25(8) . 7_666
N21D Co4 N31C 89.63(8) . .
N21D Co4 N41F 99.86(8) . 7_666
N31F Co4 N31C 94.37(8) 7_666 .
N31F Co4 N41C 89.88(7) 7_666 .
N31F Co4 N21D 169.22(8) 7_666 .
N31F Co4 N41F 76.07(7) 7_666 7_666
C12A N11A Co1 114.94(14) . .
C16A N11A Co1 127.49(16) . .
C16A N11A C12A 117.6(2) . .
N11A C12A C13A 121.9(2) . .
N11A C12A C25A 115.92(19) . .
C13A C12A C25A 122.1(2) . .
C12A C13A H13A 120.7 . .
C14A C13A C12A 118.6(2) . .
C14A C13A H13A 120.7 . .
C13A C14A H14A 120.1 . .
C13A C14A C15A 119.9(2) . .
C15A C14A H14A 120.1 . .
C14A C15A H15A 120.8 . .
C16A C15A C14A 118.5(2) . .
C16A C15A H15A 120.8 . .
N11A C16A C15A 123.5(2) . .
N11A C16A H16A 118.2 . .
C15A C16A H16A 118.2 . .
N22A N21A Co1 142.85(15) . .
C25A N21A Co1 111.97(14) . .
C25A N21A N22A 105.15(18) . .
N21A N22A C26A 123.61(19) . .
C23A N22A N21A 111.1(2) . .
C23A N22A C26A 124.6(2) . .
N22A C23A H23A 126.2 . .
N22A C23A C24A 107.7(2) . .
C24A C23A H23A 126.2 . .
C23A C24A H24A 127.5 . .
C23A C24A C25A 104.9(2) . .
C25A C24A H24A 127.5 . .
N21A C25A C12A 118.9(2) . .
N21A C25A C24A 111.1(2) . .
C24A C25A C12A 129.9(2) . .
N22A C26A H26A 109.0 . .
N22A C26A H26B 109.0 . .
N22A C26A C51A 112.7(2) . .
H26A C26A H26B 107.8 . .
C51A C26A H26A 109.0 . .
C51A C26A H26B 109.0 . .
C32A N31A Co2 114.02(19) . .
C36A N31A Co2 127.4(2) . .
C36A N31A C32A 118.2(2) . .
N31A C32A C33A 121.9(3) . .
N31A C32A C45A 115.7(2) . .
C33A C32A C45A 122.4(3) . .
C32A C33A H33A 120.6 . .
C32A C33A C34A 118.8(3) . .
C34A C33A H33A 120.6 . .
C33A C34A H34A 120.6 . .
C35A C34A C33A 118.9(3) . .
C35A C34A H34A 120.6 . .
C34A C35A H35A 120.4 . .
C34A C35A C36A 119.2(4) . .
C36A C35A H35A 120.4 . .
N31A C36A C35A 123.0(3) . .
N31A C36A H36A 118.5 . .
C35A C36A H36A 118.5 . .
N42A N41A Co2 139.72(16) . .
C45A N41A Co2 114.06(19) . .
C45A N41A N42A 105.5(2) . .
N41A N42A C43A 111.1(2) . .
N41A N42A C46A 120.7(2) . .
C43A N42A C46A 128.2(2) . .
N42A C43A H43A 126.2 . .
N42A C43A C44A 107.6(3) . .
C44A C43A H43A 126.2 . .
C43A C44A H44A 127.3 . .
C43A C44A C45A 105.3(2) . .
C45A C44A H44A 127.3 . .
N41A C45A C32A 119.1(3) . .
N41A C45A C44A 110.3(3) . .
C44A C45A C32A 130.5(3) . .
N42A C46A H46A 108.7 . .
N42A C46A H46B 108.7 . .
N42A C46A C64A 114.4(2) . .
H46A C46A H46B 107.6 . .
C64A C46A H46A 108.7 . .
C64A C46A H46B 108.7 . .
C52A C51A C26A 121.3(2) . .
C52A C51A C56A 119.1(2) . .
C56A C51A C26A 119.6(2) . .
C51A C52A H52A 118.9 . .
C51A C52A C53A 122.3(2) . .
C53A C52A H52A 118.9 . .
C52A C53A H53A 119.6 . .
C54A C53A C52A 120.7(2) . .
C54A C53A H53A 119.6 . .
C53A C54A H54A 120.2 . .
C53A C54A C55A 119.6(2) . .
C55A C54A H54A 120.2 . .
C56A C55A C54A 118.9(2) . .
C64A C55A C54A 121.1(2) . .
C64A C55A C56A 120.0(2) . .
C51A C56A C55A 119.3(2) . .
C61A C56A C51A 122.5(2) . .
C61A C56A C55A 118.2(2) . .
C56A C61A H61A 119.8 . .
C62A C61A C56A 120.4(2) . .
C62A C61A H61A 119.8 . .
C61A C62A H62A 119.4 . .
C61A C62A C63A 121.2(2) . .
C63A C62A H62A 119.4 . .
C62A C63A H63A 119.6 . .
C64A C63A C62A 120.8(2) . .
C64A C63A H63A 119.6 . .
C55A C64A C46A 118.2(2) . .
C63A C64A C46A 122.4(2) . .
C63A C64A C55A 119.4(2) . .
C12B N11B Co2 115.88(16) . .
C16B N11B Co2 125.8(2) . .
C16B N11B C12B 118.3(2) . .
N11B C12B C13B 122.7(2) . .
N11B C12B C25B 115.0(2) . .
C13B C12B C25B 122.3(2) . .
C12B C13B H13B 120.7 . .
C12B C13B C14B 118.5(3) . .
C14B C13B H13B 120.7 . .
C13B C14B H14B 120.5 . .
C15B C14B C13B 119.0(3) . .
C15B C14B H14B 120.5 . .
C14B C15B H15B 120.1 . .
C14B C15B C16B 119.9(3) . .
C16B C15B H15B 120.1 . .
N11B C16B C15B 121.6(3) . .
N11B C16B H16B 119.2 . .
C15B C16B H16B 119.2 . .
N22B N21B Co2 142.56(15) . .
C25B N21B Co2 113.04(15) . .
C25B N21B N22B 104.20(18) . .
N21B N22B C26B 121.54(19) . .
C23B N22B N21B 111.35(19) . .
C23B N22B C26B 126.5(2) . .
N22B C23B H23B 125.8 . .
C24B C23B N22B 108.3(2) . .
C24B C23B H23B 125.8 . .
C23B C24B H24B 127.5 . .
C23B C24B C25B 105.1(2) . .
C25B C24B H24B 127.5 . .
N21B C25B C12B 117.9(2) . .
N21B C25B C24B 111.0(2) . .
C24B C25B C12B 131.1(2) . .
N22B C26B H26C 108.9 . .
N22B C26B H26D 108.9 . .
N22B C26B C51B 113.5(2) . .
H26C C26B H26D 107.7 . .
C51B C26B H26C 108.9 . .
C51B C26B H26D 108.9 . .
C32B N31B Co3 114.56(18) . .
C32B N31B C36B 118.8(2) . .
C36B N31B Co3 126.39(19) . .
N31B C32B C33B 121.5(3) . .
N31B C32B C45B 115.9(2) . .
C33B C32B C45B 122.4(3) . .
C32B C33B H33B 120.4 . .
C34B C33B C32B 119.3(3) . .
C34B C33B H33B 120.4 . .
C33B C34B H34B 120.5 . .
C35B C34B C33B 118.9(3) . .
C35B C34B H34B 120.5 . .
C34B C35B H35B 120.2 . .
C34B C35B C36B 119.5(3) . .
C36B C35B H35B 120.2 . .
N31B C36B C35B 121.9(3) . .
N31B C36B H36B 119.0 . .
C35B C36B H36B 119.0 . .
N42B N41B Co3 139.03(18) . .
C45B N41B Co3 114.86(18) . .
C45B N41B N42B 105.2(2) . .
N41B N42B C46B 119.8(2) . .
C43B N42B N41B 111.6(3) . .
C43B N42B C46B 127.9(3) . .
N42B C43B H43B 126.5 . .
N42B C43B C44B 106.9(3) . .
C44B C43B H43B 126.5 . .
C43B C44B H44B 127.1 . .
C43B C44B C45B 105.8(3) . .
C45B C44B H44B 127.1 . .
N41B C45B C32B 118.0(3) . .
N41B C45B C44B 110.5(3) . .
C44B C45B C32B 131.5(3) . .
N42B C46B H46C 108.9 . .
N42B C46B H46D 108.9 . .
N42B C46B C64B 113.3(3) . .
H46C C46B H46D 107.7 . .
C64B C46B H46C 108.9 . .
C64B C46B H46D 108.9 . .
C52B C51B C26B 120.6(2) . .
C52B C51B C56B 119.1(2) . .
C56B C51B C26B 120.3(2) . .
C51B C52B H52B 119.5 . .
C51B C52B C53B 121.0(2) . .
C53B C52B H52B 119.5 . .
C52B C53B H53B 119.6 . .
C54B C53B C52B 120.8(3) . .
C54B C53B H53B 119.6 . .
C53B C54B H54B 119.5 . .
C53B C54B C55B 121.0(3) . .
C55B C54B H54B 119.5 . .
C54B C55B C56B 118.3(2) . .
C64B C55B C54B 121.9(3) . .
C64B C55B C56B 119.8(2) . .
C55B C56B C51B 119.7(2) . .
C55B C56B C61B 118.7(2) . .
C61B C56B C51B 121.6(2) . .
C56B C61B H61B 120.0 . .
C62B C61B C56B 119.9(3) . .
C62B C61B H61B 120.0 . .
C61B C62B H62B 119.4 . .
C61B C62B C63B 121.2(3) . .
C63B C62B H62B 119.4 . .
C62B C63B H63B 119.5 . .
C64B C63B C62B 121.1(3) . .
C64B C63B H63B 119.5 . .
C55B C64B C46B 118.5(3) . .
C63B C64B C46B 122.2(3) . .
C63B C64B C55B 119.3(3) . .
C12C N11C Co3 115.13(17) . .
C12C N11C C16C 118.0(2) . .
C16C N11C Co3 126.7(2) . .
N11C C12C C13C 122.7(3) . .
N11C C12C C25C 114.8(2) . .
C13C C12C C25C 122.5(3) . .
C12C C13C H13C 121.4 . .
C12C C13C C14C 117.2(3) . .
C14C C13C H13C 121.4 . .
C13C C14C H14C 120.0 . .
C15C C14C C13C 120.0(3) . .
C15C C14C H14C 120.0 . .
C14C C15C H15C 120.5 . .
C16C C15C C14C 119.0(3) . .
C16C C15C H15C 120.5 . .
N11C C16C C15C 123.2(3) . .
N11C C16C H16C 118.4 . .
C15C C16C H16C 118.4 . .
N22C N21C Co3 140.02(18) . .
C25C N21C Co3 113.89(17) . .
C25C N21C N22C 105.6(2) . .
N21C N22C C26C 121.1(2) . .
C23C N22C N21C 110.7(2) . .
C23C N22C C26C 128.0(2) . .
N22C C23C H23C 125.9 . .
N22C C23C C24C 108.3(3) . .
C24C C23C H23C 125.9 . .
C23C C24C H24C 127.8 . .
C23C C24C C25C 104.5(3) . .
C25C C24C H24C 127.8 . .
N21C C25C C12C 118.4(2) . .
N21C C25C C24C 110.9(3) . .
C24C C25C C12C 130.6(3) . .
N22C C26C H26E 109.1 . .
N22C C26C H26F 109.1 . .
N22C C26C C51C 112.5(2) . .
H26E C26C H26F 107.8 . .
C51C C26C H26E 109.1 . .
C51C C26C H26F 109.1 . .
C32C N31C Co4 115.93(16) . .
C36C N31C Co4 126.4(2) . .
C36C N31C C32C 117.6(2) . .
N31C C32C C33C 122.8(3) . .
N31C C32C C45C 115.1(2) . .
C33C C32C C45C 121.9(3) . .
C32C C33C H33C 120.6 . .
C32C C33C C34C 118.8(3) . .
C34C C33C H33C 120.6 . .
C33C C34C H34C 121.0 . .
C35C C34C C33C 118.1(3) . .
C35C C34C H34C 121.0 . .
C34C C35C H35C 120.2 . .
C34C C35C C36C 119.7(3) . .
C36C C35C H35C 120.2 . .
N31C C36C C35C 123.0(3) . .
N31C C36C H36C 118.5 . .
C35C C36C H36C 118.5 . .
N42C N41C Co4 139.16(16) . .
C45C N41C Co4 115.02(15) . .
C45C N41C N42C 105.39(19) . .
N41C N42C C46C 120.22(19) . .
C43C N42C N41C 111.3(2) . .
C43C N42C C46C 128.5(2) . .
N42C C43C H43C 126.2 . .
N42C C43C C44C 107.6(2) . .
C44C C43C H43C 126.2 . .
C43C C44C H44C 127.5 . .
C43C C44C C45C 105.0(2) . .
C45C C44C H44C 127.5 . .
N41C C45C C32C 117.7(2) . .
N41C C45C C44C 110.6(2) . .
C44C C45C C32C 131.7(2) . .
N42C C46C H46E 108.8 . .
N42C C46C H46F 108.8 . .
N42C C46C C64C 113.74(19) . .
H46E C46C H46F 107.7 . .
C64C C46C H46E 108.8 . .
C64C C46C H46F 108.8 . .
C52C C51C C26C 120.4(2) . .
C52C C51C C56C 120.3(2) . .
C56C C51C C26C 119.3(2) . .
C51C C52C H52C 119.8 . .
C51C C52C C53C 120.5(3) . .
C53C C52C H52C 119.8 . .
C52C C53C H53C 119.8 . .
C54C C53C C52C 120.5(2) . .
C54C C53C H53C 119.8 . .
C53C C54C H54C 119.1 . .
C53C C54C C55C 121.7(2) . .
C55C C54C H54C 119.1 . .
C54C C55C C56C 118.5(2) . .
C54C C55C C64C 121.8(2) . .
C56C C55C C64C 119.7(2) . .
C51C C56C C61C 122.7(2) . .
C55C C56C C51C 118.6(2) . .
C55C C56C C61C 118.6(2) . .
C56C C61C H61C 119.8 . .
C62C C61C C56C 120.4(2) . .
C62C C61C H61C 119.8 . .
C61C C62C H62C 119.4 . .
C61C C62C C63C 121.2(2) . .
C63C C62C H62C 119.4 . .
C62C C63C H63C 119.8 . .
C64C C63C C62C 120.4(3) . .
C64C C63C H63C 119.8 . .
C55C C64C C46C 117.7(2) . .
C63C C64C C46C 122.6(2) . .
C63C C64C C55C 119.6(2) . .
C12D N11D Co4 115.26(18) . .
C12D N11D C16D 117.9(2) . .
C16D N11D Co4 126.7(2) . .
N11D C12D C13D 121.6(3) . .
N11D C12D C25D 115.8(2) . .
C13D C12D C25D 122.6(3) . .
C12D C13D H13D 120.7 . .
C14D C13D C12D 118.7(3) . .
C14D C13D H13D 120.7 . .
C13D C14D H14D 119.6 . .
C13D C14D C15D 120.7(3) . .
C15D C14D H14D 119.6 . .
C14D C15D H15D 121.7 . .
C16D C15D C14D 116.5(3) . .
C16D C15D H15D 121.7 . .
N11D C16D C15D 124.6(3) . .
N11D C16D H16D 117.7 . .
C15D C16D H16D 117.7 . .
N22D N21D Co4 140.84(17) . .
C25D N21D Co4 113.39(18) . .
C25D N21D N22D 105.4(2) . .
N21D N22D C23D 110.8(2) . .
N21D N22D C26D 122.4(2) . .
C23D N22D C26D 126.6(2) . .
N22D C23D H23D 126.4 . .
N22D C23D C24D 107.2(3) . .
C24D C23D H23D 126.4 . .
C23D C24D H24D 127.1 . .
C23D C24D C25D 105.7(3) . .
C25D C24D H24D 127.1 . .
N21D C25D C12D 118.1(2) . .
N21D C25D C24D 110.8(3) . .
C24D C25D C12D 131.0(3) . .
N22D C26D H26G 108.9 . .
N22D C26D H26H 108.9 . .
N22D C26D C51D 113.4(2) . .
H26G C26D H26H 107.7 . .
C51D C26D H26G 108.9 . .
C51D C26D H26H 108.9 . .
C32D N31D Co1 116.24(17) . .
C36D N31D Co1 125.54(18) . .
C36D N31D C32D 118.1(2) . .
N31D C32D C33D 122.3(3) . .
N31D C32D C45D 115.1(2) . .
C33D C32D C45D 122.6(3) . .
C32D C33D H33D 120.7 . .
C34D C33D C32D 118.6(3) . .
C34D C33D H33D 120.7 . .
C33D C34D H34D 119.9 . .
C33D C34D C35D 120.1(3) . .
C35D C34D H34D 119.9 . .
C34D C35D H35D 120.9 . .
C34D C35D C36D 118.2(3) . .
C36D C35D H35D 120.9 . .
N31D C36D C35D 122.8(3) . .
N31D C36D H36D 118.6 . .
C35D C36D H36D 118.6 . .
N42D N41D Co1 140.18(18) . .
N42D N41D C45D 105.5(2) . .
C45D N41D Co1 113.39(17) . .
N41D N42D C43D 110.9(2) . .
N41D N42D C46D 122.8(2) . .
C43D N42D C46D 126.1(3) . .
N42D C43D H43D 126.1 . .
C44D C43D N42D 107.8(3) . .
C44D C43D H43D 126.1 . .
C43D C44D H44D 127.5 . .
C43D C44D C45D 104.9(3) . .
C45D C44D H44D 127.5 . .
N41D C45D C32D 118.1(2) . .
N41D C45D C44D 110.8(3) . .
C44D C45D C32D 131.1(3) . .
N42D C46D H46G 108.9 . .
N42D C46D H46H 108.9 . .
N42D C46D C64D 113.2(2) . .
H46G C46D H46H 107.7 . .
C64D C46D H46G 108.9 . .
C64D C46D H46H 108.9 . .
C52D C51D C26D 122.2(2) . .
C52D C51D C56D 120.4(2) . .
C56D C51D C26D 117.4(2) . .
C51D C52D H52D 120.1 . .
C51D C52D C53D 119.9(3) . .
C53D C52D H52D 120.1 . .
C52D C53D H53D 119.5 . .
C54D C53D C52D 120.9(2) . .
C54D C53D H53D 119.5 . .
C53D C54D H54D 119.1 . .
C53D C54D C55D 121.8(3) . .
C55D C54D H54D 119.1 . .
C54D C55D C56D 117.8(2) . .
C54D C55D C64D 123.1(2) . .
C64D C55D C56D 119.0(2) . .
C51D C56D C55D 119.0(2) . .
C61D C56D C51D 122.4(2) . .
C61D C56D C55D 118.6(2) . .
C56D C61D H61D 119.5 . .
C62D C61D C56D 121.1(3) . .
C62D C61D H61D 119.5 . .
C61D C62D H62D 119.9 . .
C61D C62D C63D 120.3(2) . .
C63D C62D H62D 119.9 . .
C62D C63D H63D 119.5 . .
C64D C63D C62D 121.0(3) . .
C64D C63D H63D 119.5 . .
C55D C64D C46D 118.6(2) . .
C63D C64D C46D 121.4(3) . .
C63D C64D C55D 119.9(3) . .
C12E N11E Co1 114.85(17) . .
C12E N11E C16E 118.6(2) . .
C16E N11E Co1 126.56(18) . .
N11E C12E C13E 122.4(3) . .
N11E C12E C25E 116.1(2) . .
C13E C12E C25E 121.5(3) . .
C12E C13E H13E 121.7 . .
C14E C13E C12E 116.7(3) . .
C14E C13E H13E 121.7 . .
C13E C14E H14E 119.4 . .
C15E C14E C13E 121.1(3) . .
C15E C14E H14E 119.4 . .
C14E C15E H15E 120.8 . .
C14E C15E C16E 118.5(3) . .
C16E C15E H15E 120.8 . .
N11E C16E C15E 122.7(3) . .
N11E C16E H16E 118.6 . .
C15E C16E H16E 118.6 . .
N22E N21E Co1 140.29(16) . .
C25E N21E Co1 113.90(18) . .
C25E N21E N22E 105.6(2) . .
N21E N22E C23E 111.7(2) . .
N21E N22E C26E 121.4(2) . .
C23E N22E C26E 126.1(2) . .
N22E C23E H23E 126.7 . .
N22E C23E C24E 106.7(3) . .
C24E C23E H23E 126.7 . .
C23E C24E H24E 127.2 . .
C23E C24E C25E 105.6(3) . .
C25E C24E H24E 127.2 . .
N21E C25E C12E 118.3(2) . .
N21E C25E C24E 110.4(3) . .
C24E C25E C12E 131.3(3) . .
N22E C26E H26I 109.1 . .
N22E C26E H26J 109.1 . .
N22E C26E C51E 112.7(2) . .
H26I C26E H26J 107.8 . .
C51E C26E H26I 109.1 . .
C51E C26E H26J 109.1 . .
C32E N31E Co3 114.99(17) . 7_666
C36E N31E Co3 126.92(19) . 7_666
C36E N31E C32E 117.9(2) . .
N31E C32E C33E 121.9(2) . .
N31E C32E C45E 116.9(2) . .
C33E C32E C45E 121.1(2) . .
C32E C33E H33E 120.2 . .
C34E C33E C32E 119.6(3) . .
C34E C33E H33E 120.2 . .
C33E C34E H34E 120.5 . .
C35E C34E C33E 119.0(3) . .
C35E C34E H34E 120.5 . .
C34E C35E H35E 120.3 . .
C34E C35E C36E 119.5(3) . .
C36E C35E H35E 120.3 . .
N31E C36E C35E 122.1(3) . .
N31E C36E H36E 118.9 . .
C35E C36E H36E 118.9 . .
N42E N41E Co3 143.11(16) . 7_666
C45E N41E Co3 111.86(15) . 7_666
C45E N41E N42E 105.01(18) . .
N41E N42E C46E 123.72(19) . .
C43E N42E N41E 111.1(2) . .
C43E N42E C46E 124.7(2) . .
N42E C43E H43E 125.9 . .
N42E C43E C44E 108.2(2) . .
C44E C43E H43E 125.9 . .
C43E C44E H44E 127.4 . .
C43E C44E C45E 105.3(2) . .
C45E C44E H44E 127.4 . .
N41E C45E C32E 119.1(2) . .
N41E C45E C44E 110.5(2) . .
C44E C45E C32E 130.4(2) . .
N42E C46E H46I 109.0 . .
N42E C46E H46J 109.0 . .
N42E C46E C64E 112.9(2) . .
H46I C46E H46J 107.8 . .
C64E C46E H46I 109.0 . .
C64E C46E H46J 109.0 . .
C52E C51E C26E 121.9(2) . .
C52E C51E C56E 119.6(2) . .
C56E C51E C26E 118.6(2) . .
C51E C52E H52E 119.6 . .
C51E C52E C53E 120.8(3) . .
C53E C52E H52E 119.6 . .
C52E C53E H53E 119.5 . .
C54E C53E C52E 121.0(2) . .
C54E C53E H53E 119.5 . .
C53E C54E H54E 119.3 . .
C53E C54E C55E 121.4(2) . .
C55E C54E H54E 119.3 . .
C54E C55E C56E 117.6(2) . .
C54E C55E C64E 123.1(2) . .
C64E C55E C56E 119.3(2) . .
C51E C56E C55E 119.6(2) . .
C51E C56E C61E 122.1(2) . .
C61E C56E C55E 118.4(2) . .
C56E C61E H61E 119.6 . .
C62E C61E C56E 120.8(2) . .
C62E C61E H61E 119.6 . .
C61E C62E H62E 119.3 . .
C61E C62E C63E 121.4(2) . .
C63E C62E H62E 119.3 . .
C62E C63E H63E 120.0 . .
C64E C63E C62E 120.0(3) . .
C64E C63E H63E 120.0 . .
C55E C64E C46E 119.4(2) . .
C63E C64E C46E 120.6(2) . .
C63E C64E C55E 120.0(2) . .
C12F N11F Co2 116.03(18) . .
C12F N11F C16F 117.4(3) . .
C16F N11F Co2 126.6(2) . .
N11F C12F C13F 122.2(3) . .
N11F C12F C25F 115.0(3) . .
C13F C12F C25F 122.8(3) . .
C12F C13F H13F 120.1 . .
C14F C13F C12F 119.8(3) . .
C14F C13F H13F 120.1 . .
C13F C14F H14F 120.5 . .
C15F C14F C13F 119.0(3) . .
C15F C14F H14F 120.5 . .
C14F C15F H15F 120.5 . .
C14F C15F C16F 118.9(3) . .
C16F C15F H15F 120.5 . .
N11F C16F C15F 122.7(3) . .
N11F C16F H16F 118.6 . .
C15F C16F H16F 118.6 . .
N22F N21F Co2 140.2(2) . .
C25F N21F Co2 113.73(17) . .
C25F N21F N22F 105.0(2) . .
N21F N22F C26F 122.2(2) . .
C23F N22F N21F 111.5(2) . .
C23F N22F C26F 126.2(2) . .
N22F C23F H23F 125.8 . .
N22F C23F C24F 108.3(3) . .
C24F C23F H23F 125.8 . .
C23F C24F C25F 102.8(3) . .
N21F C25F C12F 117.8(3) . .
N21F C25F C24F 112.4(3) . .
C24F C25F C12F 129.8(3) . .
N22F C26F H26K 108.9 . .
N22F C26F H26L 108.9 . .
N22F C26F C51F 113.4(2) . .
H26K C26F H26L 107.7 . .
C51F C26F H26K 108.9 . .
C51F C26F H26L 108.9 . .
C32F N31F Co4 116.02(15) . 7_666
C32F N31F C36F 117.5(2) . .
C36F N31F Co4 126.42(19) . 7_666
N31F C32F C33F 123.3(2) . .
N31F C32F C45F 115.3(2) . .
C33F C32F C45F 121.4(2) . .
C32F C33F H33F 121.1 . .
C34F C33F C32F 117.8(3) . .
C34F C33F H33F 121.1 . .
C33F C34F H34F 120.2 . .
C35F C34F C33F 119.6(3) . .
C35F C34F H34F 120.2 . .
C34F C35F H35F 120.3 . .
C34F C35F C36F 119.3(3) . .
C36F C35F H35F 120.3 . .
N31F C36F C35F 122.4(3) . .
N31F C36F H36F 118.8 . .
C35F C36F H36F 118.8 . .
N42F N41F Co4 141.39(15) . 7_666
C45F N41F Co4 113.55(15) . 7_666
C45F N41F N42F 104.35(19) . .
N41F N42F C46F 121.3(2) . .
C43F N42F N41F 111.57(19) . .
C43F N42F C46F 127.0(2) . .
N42F C43F H43F 125.9 . .
N42F C43F C44F 108.2(2) . .
C44F C43F H43F 125.9 . .
C43F C44F H44F 127.7 . .
C43F C44F C45F 104.6(2) . .
C45F C44F H44F 127.7 . .
N41F C45F C32F 117.8(2) . .
N41F C45F C44F 111.3(2) . .
C44F C45F C32F 130.8(2) . .
N42F C46F H46K 108.6 . .
N42F C46F H46L 108.6 . .
N42F C46F C64F 114.49(19) . .
H46K C46F H46L 107.6 . .
C64F C46F H46K 108.6 . .
C64F C46F H46L 108.6 . .
C52F C51F C26F 120.0(2) . .
C52F C51F C56F 120.7(2) . .
C56F C51F C26F 119.2(2) . .
C51F C52F H52F 119.8 . .
C51F C52F C53F 120.4(2) . .
C53F C52F H52F 119.8 . .
C52F C53F H53F 120.1 . .
C54F C53F C52F 119.9(2) . .
C54F C53F H53F 120.1 . .
C53F C54F H54F 119.1 . .
C53F C54F C55F 121.8(2) . .
C55F C54F H54F 119.1 . .
C54F C55F C56F 118.0(2) . .
C64F C55F C54F 122.7(2) . .
C64F C55F C56F 119.3(2) . .
C51F C56F C55F 119.1(2) . .
C51F C56F C61F 122.1(2) . .
C55F C56F C61F 118.8(2) . .
C56F C61F H61F 120.0 . .
C62F C61F C56F 120.0(2) . .
C62F C61F H61F 120.0 . .
C61F C62F H62F 119.7 . .
C61F C62F C63F 120.6(2) . .
C63F C62F H62F 119.7 . .
C62F C63F H63F 119.5 . .
C64F C63F C62F 121.1(2) . .
C64F C63F H63F 119.5 . .
C55F C64F C46F 118.2(2) . .
C63F C64F C46F 121.7(2) . .
C63F C64F C55F 120.1(2) . .
F12 B11 F13 107.1(2) . .
F12 B11 F15 108.9(2) . .
F14 B11 F12 113.5(3) . .
F14 B11 F13 109.3(2) . .
F14 B11 F15 110.6(2) . .
F15 B11 F13 107.2(2) . .
F22 B21 F23 106.0(3) . .
F22 B21 F24 112.8(3) . .
F22 B21 F25 110.3(2) . .
F23 B21 F25 107.7(3) . .
F24 B21 F23 108.7(2) . .
F24 B21 F25 111.1(2) . .
F32 B31 F33 107.6(6) . .
F32 B31 F34 117.5(6) . .
F32 B31 F35 105.4(5) . .
F34 B31 F33 107.3(4) . .
F34 B31 F35 111.4(5) . .
F35 B31 F33 107.2(5) . .
F32A B31A F33A 106.3(10) . .
F32A B31A F35A 121.6(10) . .
F34A B31A F32A 105.9(9) . .
F34A B31A F33A 99.0(10) . .
F34A B31A F35A 116.8(12) . .
F35A B31A F33A 104.1(9) . .
F42 B41 F43 109.8(7) . .
F42 B41 F44 122.0(7) . .
F42 B41 F45 102.1(10) . .
F44 B41 F43 97.8(10) . .
F45 B41 F43 112.3(6) . .
F45 B41 F44 113.0(7) . .
B91 B91 F92 143.0(19) 2_656 .
B91 B91 F93 74.9(2) 2_656 .
B91 B91 F94 49.4(13) 2_656 .
B91 B91 F94 101.4(16) 2_656 2_656
F92 B91 F93 88.0(5) . .
F92 B91 F94 105.6(7) . .
F93 B91 F94 102.7(5) . .
F94 B91 F92 115.3(6) 2_656 .
F94 B91 F93 123.6(7) 2_656 .
F94 B91 F94 117.0(6) 2_656 .
B91 F93 B91 30.2(5) . 2_656
B91 F94 B91 29.2(6) 2_656 .
O14G C11G C12G 125.8(2) . .
O14G C11G C21G 126.8(2) . .
C21G C11G C12G 107.39(18) . .
C11G C12G H12A 110.8 . .
C11G C12G H12B 110.8 . .
C11G C12G C13G 104.83(19) . .
H12A C12G H12B 108.9 . .
C13G C12G H12A 110.8 . .
C13G C12G H12B 110.8 . .
O15G C13G C12G 125.9(2) . .
O15G C13G C22G 127.0(2) . .
C22G C13G C12G 107.12(19) . .
C22G C21G C11G 110.7(2) . .
C22G C21G C26G 120.9(2) . .
C26G C21G C11G 128.4(2) . .
C21G C22G C13G 109.6(2) . .
C21G C22G C23G 121.3(2) . .
C23G C22G C13G 129.0(2) . .
C22G C23G H23G 120.8 . .
C24G C23G C22G 118.5(2) . .
C24G C23G H23G 120.8 . .
C23G C24G H24G 119.6 . .
C23G C24G C25G 120.8(2) . .
C25G C24G H24G 119.6 . .
C24G C25G H25G 119.1 . .
C24G C25G C26G 121.8(2) . .
C26G C25G H25G 119.1 . .
C21G C26G H26M 121.6 . .
C25G C26G C21G 116.7(2) . .
C25G C26G H26M 121.6 . .
O14H C11H C12H 122.9(8) . .
O14H C11H C21H 128.1(7) . .
C21H C11H C12H 109.0(7) . .
C11H C12H H12C 111.1 . .
C11H C12H H12D 111.1 . .
C11H C12H C13H 103.5(7) . .
H12C C12H H12D 109.0 . .
C13H C12H H12C 111.1 . .
C13H C12H H12D 111.1 . .
O15H C13H C12H 130.4(7) . .
O15H C13H C22H 122.0(7) . .
C22H C13H C12H 106.1(6) . .
C22H C21H C11H 111.0(7) . .
C22H C21H C26H 119.9(8) . .
C26H C21H C11H 129.1(8) . .
C21H C22H C13H 110.3(7) . .
C21H C22H C23H 123.4(8) . .
C23H C22H C13H 126.1(7) . .
C22H C23H H23H 119.4 . .
C22H C23H C24H 121.2(9) . .
C24H C23H H23H 119.4 . .
C23H C24H H24H 125.5 . .
C25H C24H C23H 109.0(9) . .
C25H C24H H24H 125.5 . .
C24H C25H H25H 113.5 . .
C26H C25H C24H 133.0(9) . .
C26H C25H H25H 113.5 . .
C21H C26H H26N 123.7 . .
C25H C26H C21H 112.7(9) . .
C25H C26H H26N 123.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N11A 2.1149(19) .
Co1 N21A 2.1780(19) .
Co1 N31D 2.1375(19) .
Co1 N41D 2.170(2) .
Co1 N11E 2.167(2) .
Co1 N21E 2.151(2) .
Co2 N31A 2.190(2) .
Co2 N41A 2.160(2) .
Co2 N11B 2.110(2) .
Co2 N21B 2.1564(19) .
Co2 N11F 2.133(2) .
Co2 N21F 2.152(2) .
Co3 N31B 2.190(2) .
Co3 N41B 2.140(2) .
Co3 N11C 2.146(2) .
Co3 N21C 2.137(2) .
Co3 N31E 2.140(2) 7_666
Co3 N41E 2.2085(19) 7_666
Co4 N31C 2.179(2) .
Co4 N41C 2.1570(19) .
Co4 N11D 2.144(2) .
Co4 N21D 2.157(2) .
Co4 N31F 2.157(2) 7_666
Co4 N41F 2.179(2) 7_666
N11A C12A 1.359(3) .
N11A C16A 1.331(3) .
C12A C13A 1.397(3) .
C12A C25A 1.457(3) .
C13A H13A 0.9500 .
C13A C14A 1.365(4) .
C14A H14A 0.9500 .
C14A C15A 1.381(4) .
C15A H15A 0.9500 .
C15A C16A 1.374(3) .
C16A H16A 0.9500 .
N21A N22A 1.363(3) .
N21A C25A 1.340(3) .
N22A C23A 1.349(3) .
N22A C26A 1.448(3) .
C23A H23A 0.9500 .
C23A C24A 1.376(4) .
C24A H24A 0.9500 .
C24A C25A 1.398(3) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
C26A C51A 1.509(3) .
N31A C32A 1.354(4) .
N31A C36A 1.330(4) .
C32A C33A 1.387(4) .
C32A C45A 1.461(4) .
C33A H33A 0.9500 .
C33A C34A 1.401(5) .
C34A H34A 0.9500 .
C34A C35A 1.361(5) .
C35A H35A 0.9500 .
C35A C36A 1.390(4) .
C36A H36A 0.9500 .
N41A N42A 1.347(3) .
N41A C45A 1.330(3) .
N42A C43A 1.348(3) .
N42A C46A 1.448(3) .
C43A H43A 0.9500 .
C43A C44A 1.351(4) .
C44A H44A 0.9500 .
C44A C45A 1.401(4) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C46A C64A 1.509(4) .
C51A C52A 1.366(3) .
C51A C56A 1.427(3) .
C52A H52A 0.9500 .
C52A C53A 1.400(4) .
C53A H53A 0.9500 .
C53A C54A 1.369(3) .
C54A H54A 0.9500 .
C54A C55A 1.438(3) .
C55A C56A 1.435(3) .
C55A C64A 1.411(3) .
C56A C61A 1.423(3) .
C61A H61A 0.9500 .
C61A C62A 1.351(3) .
C62A H62A 0.9500 .
C62A C63A 1.408(4) .
C63A H63A 0.9500 .
C63A C64A 1.374(3) .
N11B C12B 1.359(3) .
N11B C16B 1.336(3) .
C12B C13B 1.383(4) .
C12B C25B 1.463(3) .
C13B H13B 0.9500 .
C13B C14B 1.390(4) .
C14B H14B 0.9500 .
C14B C15B 1.369(5) .
C15B H15B 0.9500 .
C15B C16B 1.400(4) .
C16B H16B 0.9500 .
N21B N22B 1.358(3) .
N21B C25B 1.351(3) .
N22B C23B 1.350(3) .
N22B C26B 1.459(3) .
C23B H23B 0.9500 .
C23B C24B 1.347(3) .
C24B H24B 0.9500 .
C24B C25B 1.401(3) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
C26B C51B 1.488(4) .
N31B C32B 1.329(3) .
N31B C36B 1.351(3) .
C32B C33B 1.389(4) .
C32B C45B 1.452(4) .
C33B H33B 0.9500 .
C33B C34B 1.373(5) .
C34B H34B 0.9500 .
C34B C35B 1.367(5) .
C35B H35B 0.9500 .
C35B C36B 1.369(4) .
C36B H36B 0.9500 .
N41B N42B 1.366(3) .
N41B C45B 1.331(3) .
N42B C43B 1.335(4) .
N42B C46B 1.453(4) .
C43B H43B 0.9500 .
C43B C44B 1.373(5) .
C44B H44B 0.9500 .
C44B C45B 1.392(4) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C46B C64B 1.498(4) .
C51B C52B 1.372(3) .
C51B C56B 1.429(3) .
C52B H52B 0.9500 .
C52B C53B 1.406(4) .
C53B H53B 0.9500 .
C53B C54B 1.350(4) .
C54B H54B 0.9500 .
C54B C55B 1.418(4) .
C55B C56B 1.423(4) .
C55B C64B 1.416(4) .
C56B C61B 1.424(4) .
C61B H61B 0.9500 .
C61B C62B 1.371(4) .
C62B H62B 0.9500 .
C62B C63B 1.388(4) .
C63B H63B 0.9500 .
C63B C64B 1.382(4) .
N11C C12C 1.341(3) .
N11C C16C 1.345(3) .
C12C C13C 1.387(4) .
C12C C25C 1.469(4) .
C13C H13C 0.9500 .
C13C C14C 1.392(4) .
C14C H14C 0.9500 .
C14C C15C 1.371(4) .
C15C H15C 0.9500 .
C15C C16C 1.349(4) .
C16C H16C 0.9500 .
N21C N22C 1.348(3) .
N21C C25C 1.334(3) .
N22C C23C 1.346(4) .
N22C C26C 1.441(4) .
C23C H23C 0.9500 .
C23C C24C 1.365(4) .
C24C H24C 0.9500 .
C24C C25C 1.397(4) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
C26C C51C 1.520(4) .
N31C C32C 1.345(3) .
N31C C36C 1.339(3) .
C32C C33C 1.382(4) .
C32C C45C 1.456(4) .
C33C H33C 0.9500 .
C33C C34C 1.397(4) .
C34C H34C 0.9500 .
C34C C35C 1.375(5) .
C35C H35C 0.9500 .
C35C C36C 1.376(4) .
C36C H36C 0.9500 .
N41C N42C 1.350(3) .
N41C C45C 1.345(3) .
N42C C43C 1.341(3) .
N42C C46C 1.457(3) .
C43C H43C 0.9500 .
C43C C44C 1.375(4) .
C44C H44C 0.9500 .
C44C C45C 1.391(3) .
C46C H46E 0.9900 .
C46C H46F 0.9900 .
C46C C64C 1.496(3) .
C51C C52C 1.364(3) .
C51C C56C 1.430(4) .
C52C H52C 0.9500 .
C52C C53C 1.399(3) .
C53C H53C 0.9500 .
C53C C54C 1.348(4) .
C54C H54C 0.9500 .
C54C C55C 1.409(3) .
C55C C56C 1.419(3) .
C55C C64C 1.421(3) .
C56C C61C 1.435(3) .
C61C H61C 0.9500 .
C61C C62C 1.350(4) .
C62C H62C 0.9500 .
C62C C63C 1.411(4) .
C63C H63C 0.9500 .
C63C C64C 1.382(3) .
N11D C12D 1.344(4) .
N11D C16D 1.345(4) .
C12D C13D 1.411(4) .
C12D C25D 1.447(4) .
C13D H13D 0.9500 .
C13D C14D 1.366(5) .
C14D H14D 0.9500 .
C14D C15D 1.398(5) .
C15D H15D 0.9500 .
C15D C16D 1.381(4) .
C16D H16D 0.9500 .
N21D N22D 1.349(3) .
N21D C25D 1.347(3) .
N22D C23D 1.361(3) .
N22D C26D 1.461(3) .
C23D H23D 0.9500 .
C23D C24D 1.367(4) .
C24D H24D 0.9500 .
C24D C25D 1.381(4) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
C26D C51D 1.511(4) .
N31D C32D 1.348(3) .
N31D C36D 1.338(3) .
C32D C33D 1.383(3) .
C32D C45D 1.468(4) .
C33D H33D 0.9500 .
C33D C34D 1.372(4) .
C34D H34D 0.9500 .
C34D C35D 1.373(4) .
C35D H35D 0.9500 .
C35D C36D 1.388(4) .
C36D H36D 0.9500 .
N41D N42D 1.341(3) .
N41D C45D 1.350(3) .
N42D C43D 1.365(4) .
N42D C46D 1.456(4) .
C43D H43D 0.9500 .
C43D C44D 1.364(5) .
C44D H44D 0.9500 .
C44D C45D 1.397(4) .
C46D H46G 0.9900 .
C46D H46H 0.9900 .
C46D C64D 1.516(4) .
C51D C52D 1.368(3) .
C51D C56D 1.428(4) .
C52D H52D 0.9500 .
C52D C53D 1.418(4) .
C53D H53D 0.9500 .
C53D C54D 1.338(4) .
C54D H54D 0.9500 .
C54D C55D 1.420(3) .
C55D C56D 1.431(4) .
C55D C64D 1.426(4) .
C56D C61D 1.419(3) .
C61D H61D 0.9500 .
C61D C62D 1.363(4) .
C62D H62D 0.9500 .
C62D C63D 1.407(4) .
C63D H63D 0.9500 .
C63D C64D 1.372(3) .
N11E C12E 1.337(3) .
N11E C16E 1.341(3) .
C12E C13E 1.408(4) .
C12E C25E 1.457(4) .
C13E H13E 0.9500 .
C13E C14E 1.397(5) .
C14E H14E 0.9500 .
C14E C15E 1.351(5) .
C15E H15E 0.9500 .
C15E C16E 1.386(4) .
C16E H16E 0.9500 .
N21E N22E 1.349(3) .
N21E C25E 1.344(3) .
N22E C23E 1.360(3) .
N22E C26E 1.456(3) .
C23E H23E 0.9500 .
C23E C24E 1.378(4) .
C24E H24E 0.9500 .
C24E C25E 1.400(4) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
C26E C51E 1.510(4) .
N31E C32E 1.364(3) .
N31E C36E 1.321(3) .
C32E C33E 1.391(4) .
C32E C45E 1.433(4) .
C33E H33E 0.9500 .
C33E C34E 1.364(4) .
C34E H34E 0.9500 .
C34E C35E 1.361(4) .
C35E H35E 0.9500 .
C35E C36E 1.413(4) .
C36E H36E 0.9500 .
N41E N42E 1.362(3) .
N41E C45E 1.355(3) .
N42E C43E 1.347(3) .
N42E C46E 1.448(3) .
C43E H43E 0.9500 .
C43E C44E 1.366(4) .
C44E H44E 0.9500 .
C44E C45E 1.399(3) .
C46E H46I 0.9900 .
C46E H46J 0.9900 .
C46E C64E 1.512(3) .
C51E C52E 1.374(3) .
C51E C56E 1.419(4) .
C52E H52E 0.9500 .
C52E C53E 1.391(4) .
C53E H53E 0.9500 .
C53E C54E 1.354(4) .
C54E H54E 0.9500 .
C54E C55E 1.414(3) .
C55E C56E 1.437(3) .
C55E C64E 1.416(4) .
C56E C61E 1.426(3) .
C61E H61E 0.9500 .
C61E C62E 1.347(4) .
C62E H62E 0.9500 .
C62E C63E 1.412(4) .
C63E H63E 0.9500 .
C63E C64E 1.385(3) .
N11F C12F 1.339(4) .
N11F C16F 1.350(3) .
C12F C13F 1.382(4) .
C12F C25F 1.479(4) .
C13F H13F 0.9500 .
C13F C14F 1.368(4) .
C14F H14F 0.9500 .
C14F C15F 1.365(4) .
C15F H15F 0.9500 .
C15F C16F 1.386(4) .
C16F H16F 0.9500 .
N21F N22F 1.352(3) .
N21F C25F 1.341(4) .
N22F C23F 1.347(4) .
N22F C26F 1.442(4) .
C23F H23F 0.9500 .
C23F C24F 1.400(4) .
C24F C25F 1.408(4) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
C26F C51F 1.531(4) .
N31F C32F 1.349(3) .
N31F C36F 1.350(3) .
C32F C33F 1.391(3) .
C32F C45F 1.463(3) .
C33F H33F 0.9500 .
C33F C34F 1.387(4) .
C34F H34F 0.9500 .
C34F C35F 1.372(4) .
C35F H35F 0.9500 .
C35F C36F 1.385(4) .
C36F H36F 0.9500 .
N41F N42F 1.352(3) .
N41F C45F 1.352(3) .
N42F C43F 1.343(3) .
N42F C46F 1.455(3) .
C43F H43F 0.9500 .
C43F C44F 1.365(3) .
C44F H44F 0.9500 .
C44F C45F 1.392(3) .
C46F H46K 0.9900 .
C46F H46L 0.9900 .
C46F C64F 1.506(3) .
C51F C52F 1.364(4) .
C51F C56F 1.410(4) .
C52F H52F 0.9500 .
C52F C53F 1.427(3) .
C53F H53F 0.9500 .
C53F C54F 1.343(3) .
C54F H54F 0.9500 .
C54F C55F 1.425(3) .
C55F C56F 1.432(3) .
C55F C64F 1.408(3) .
C56F C61F 1.435(3) .
C61F H61F 0.9500 .
C61F C62F 1.374(4) .
C62F H62F 0.9500 .
C62F C63F 1.402(4) .
C63F H63F 0.9500 .
C63F C64F 1.383(3) .
B11 F12 1.356(3) .
B11 F13 1.439(4) .
B11 F14 1.350(3) .
B11 F15 1.381(3) .
B21 F22 1.342(4) .
B21 F23 1.387(4) .
B21 F24 1.358(4) .
B21 F25 1.395(3) .
B31 F32 1.291(7) .
B31 F33 1.437(7) .
B31 F34 1.335(7) .
B31 F35 1.406(7) .
B31A F32A 1.348(12) .
B31A F33A 1.446(13) .
B31A F34A 1.339(13) .
B31A F35A 1.349(12) .
B41 F42 1.204(9) .
B41 F43 1.462(11) .
B41 F44 1.300(10) .
B41 F45 1.294(9) .
B91 B91 0.753(12) 2_656
B91 F92 1.406(8) .
B91 F93 1.447(7) .
B91 F94 1.172(11) 2_656
B91 F94 1.513(8) .
C11G C12G 1.508(3) .
C11G O14G 1.210(3) .
C11G C21G 1.482(3) .
C12G H12A 0.9900 .
C12G H12B 0.9900 .
C12G C13G 1.534(3) .
C13G O15G 1.205(3) .
C13G C22G 1.484(3) .
C21G C22G 1.388(3) .
C21G C26G 1.401(3) .
C22G C23G 1.389(3) .
C23G H23G 0.9500 .
C23G C24G 1.369(4) .
C24G H24G 0.9500 .
C24G C25G 1.390(4) .
C25G H25G 0.9500 .
C25G C26G 1.401(4) .
C26G H26M 0.9500 .
C11H C12H 1.526(10) .
C11H O14H 1.229(9) .
C11H C21H 1.495(9) .
C12H H12C 0.9900 .
C12H H12D 0.9900 .
C12H C13H 1.585(10) .
C13H O15H 1.228(10) .
C13H C22H 1.531(10) .
C21H C22H 1.376(10) .
C21H C26H 1.438(11) .
C22H C23H 1.394(10) .
C23H H23H 0.9500 .
C23H C24H 1.455(11) .
C24H H24H 0.9500 .
C24H C25H 1.428(12) .
C25H H25H 0.9500 .
C25H C26H 1.373(11) .
C26H H26N 0.9500 .
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_4
Co1 N11A C12A C13A 177.26(19) . .
Co1 N11A C12A C25A -4.0(3) . .
Co1 N11A C16A C15A -177.8(2) . .
Co1 N21A N22A C23A 176.0(2) . .
Co1 N21A N22A C26A 4.5(4) . .
Co1 N21A C25A C12A 5.3(3) . .
Co1 N21A C25A C24A -177.22(16) . .
Co1 N31D C32D C33D 175.56(19) . .
Co1 N31D C32D C45D -4.6(3) . .
Co1 N31D C36D C35D -174.6(2) . .
Co1 N41D N42D C43D -168.9(2) . .
Co1 N41D N42D C46D 16.1(4) . .
Co1 N41D C45D C32D -5.3(3) . .
Co1 N41D C45D C44D 172.9(2) . .
Co1 N11E C12E C13E -179.3(2) . .
Co1 N11E C12E C25E -1.3(3) . .
Co1 N11E C16E C15E 179.5(2) . .
Co1 N21E N22E C23E -174.3(2) . .
Co1 N21E N22E C26E 15.3(4) . .
Co1 N21E C25E C12E -3.3(3) . .
Co1 N21E C25E C24E 176.90(18) . .
Co2 N31A C32A C33A 173.6(3) . .
Co2 N31A C32A C45A -4.9(4) . .
Co2 N31A C36A C35A -172.5(3) . .
Co2 N41A N42A C43A 170.0(2) . .
Co2 N41A N42A C46A -10.0(4) . .
Co2 N41A C45A C32A 5.2(4) . .
Co2 N41A C45A C44A -174.0(2) . .
Co2 N11B C12B C13B -175.3(2) . .
Co2 N11B C12B C25B 6.6(3) . .
Co2 N11B C16B C15B 175.9(2) . .
Co2 N21B N22B C23B -173.2(2) . .
Co2 N21B N22B C26B -1.4(4) . .
Co2 N21B C25B C12B -6.9(3) . .
Co2 N21B C25B C24B 175.97(16) . .
Co2 N11F C12F C13F 178.57(19) . .
Co2 N11F C12F C25F -0.2(3) . .
Co2 N11F C16F C15F -178.6(2) . .
Co2 N21F N22F C23F 167.9(2) . .
Co2 N21F N22F C26F -15.1(4) . .
Co2 N21F C25F C12F 5.6(3) . .
Co2 N21F C25F C24F -171.85(19) . .
Co3 N31B C32B C33B 172.3(3) . .
Co3 N31B C32B C45B -3.8(4) . .
Co3 N31B C36B C35B -171.9(2) . .
Co3 N41B N42B C43B -167.8(3) . .
Co3 N41B N42B C46B 21.3(5) . .
Co3 N41B C45B C32B -9.1(4) . .
Co3 N41B C45B C44B 171.1(3) . .
Co3 N11C C12C C13C 173.9(2) . .
Co3 N11C C12C C25C -8.2(3) . .
Co3 N11C C16C C15C -174.0(2) . .
Co3 N21C N22C C23C -172.7(2) . .
Co3 N21C N22C C26C 12.5(4) . .
Co3 N21C C25C C12C -1.8(3) . .
Co3 N21C C25C C24C 175.25(19) . .
Co3 N31E C32E C33E 177.5(2) 7_666 .
Co3 N31E C32E C45E 0.5(3) 7_666 .
Co3 N31E C36E C35E -175.9(2) 7_666 .
Co3 N41E N42E C43E 178.8(2) 7_666 .
Co3 N41E N42E C46E -8.7(4) 7_666 .
Co3 N41E C45E C32E -2.1(3) 7_666 .
Co3 N41E C45E C44E -179.29(16) 7_666 .
Co4 N31C C32C C33C 175.2(2) . .
Co4 N31C C32C C45C 0.0(3) . .
Co4 N31C C36C C35C -173.7(2) . .
Co4 N41C N42C C43C -170.99(18) . .
Co4 N41C N42C C46C 8.1(3) . .
Co4 N41C C45C C32C -9.8(3) . .
Co4 N41C C45C C44C 172.67(16) . .
Co4 N11D C12D C13D -175.1(2) . .
Co4 N11D C12D C25D 4.7(3) . .
Co4 N11D C16D C15D 174.6(3) . .
Co4 N21D N22D C23D -170.2(2) . .
Co4 N21D N22D C26D 4.9(4) . .
Co4 N21D C25D C12D -7.4(3) . .
Co4 N21D C25D C24D 173.15(18) . .
Co4 N31F C32F C33F 175.94(19) 7_666 .
Co4 N31F C32F C45F -5.3(3) 7_666 .
Co4 N31F C36F C35F -174.9(2) 7_666 .
Co4 N41F N42F C43F 167.27(19) 7_666 .
Co4 N41F N42F C46F -8.7(3) 7_666 .
Co4 N41F C45F C32F 10.4(3) 7_666 .
Co4 N41F C45F C44F -171.59(16) 7_666 .
N11A C12A C13A C14A 1.2(4) . .
N11A C12A C25A N21A -1.0(3) . .
N11A C12A C25A C24A -178.0(2) . .
C12A N11A C16A C15A 2.2(4) . .
C12A C13A C14A C15A 0.9(4) . .
C13A C12A C25A N21A 177.7(2) . .
C13A C12A C25A C24A 0.7(4) . .
C13A C14A C15A C16A -1.4(4) . .
C14A C15A C16A N11A -0.2(4) . .
C16A N11A C12A C13A -2.7(4) . .
C16A N11A C12A C25A 175.9(2) . .
N21A N22A C23A C24A 1.2(3) . .
N21A N22A C26A C51A 83.3(3) . .
N22A N21A C25A C12A -176.4(2) . .
N22A N21A C25A C24A 1.1(3) . .
N22A C23A C24A C25A -0.5(3) . .
N22A C26A C51A C52A -3.9(3) . .
N22A C26A C51A C56A 174.4(2) . .
C23A N22A C26A C51A -87.0(3) . .
C23A C24A C25A C12A 176.7(2) . .
C23A C24A C25A N21A -0.4(3) . .
C25A C12A C13A C14A -177.4(2) . .
C25A N21A N22A C23A -1.4(3) . .
C25A N21A N22A C26A -172.9(2) . .
C26A N22A C23A C24A 172.6(2) . .
C26A C51A C52A C53A -178.4(2) . .
C26A C51A C56A C55A -178.5(2) . .
C26A C51A C56A C61A 0.4(3) . .
N31A C32A C33A C34A -1.1(6) . .
N31A C32A C45A N41A -0.2(5) . .
N31A C32A C45A C44A 178.8(3) . .
C32A N31A C36A C35A 0.3(6) . .
C32A C33A C34A C35A 2.2(7) . .
C33A C32A C45A N41A -178.6(4) . .
C33A C32A C45A C44A 0.4(6) . .
C33A C34A C35A C36A -2.0(7) . .
C34A C35A C36A N31A 0.8(7) . .
C36A N31A C32A C33A -0.1(6) . .
C36A N31A C32A C45A -178.6(3) . .
N41A N42A C43A C44A 0.3(3) . .
N41A N42A C46A C64A -77.5(3) . .
N42A N41A C45A C32A 177.6(3) . .
N42A N41A C45A C44A -1.6(3) . .
N42A C43A C44A C45A -1.2(4) . .
N42A C46A C64A C55A 171.3(2) . .
N42A C46A C64A C63A -8.1(4) . .
C43A N42A C46A C64A 102.5(3) . .
C43A C44A C45A C32A -177.3(3) . .
C43A C44A C45A N41A 1.8(4) . .
C45A C32A C33A C34A 177.3(4) . .
C45A N41A N42A C43A 0.8(3) . .
C45A N41A N42A C46A -179.3(3) . .
C46A N42A C43A C44A -179.6(3) . .
C51A C52A C53A C54A -2.7(4) . .
C51A C56A C61A C62A -177.0(2) . .
C52A C51A C56A C55A -0.2(3) . .
C52A C51A C56A C61A 178.8(2) . .
C52A C53A C54A C55A -1.1(4) . .
C53A C54A C55A C56A 4.1(4) . .
C53A C54A C55A C64A -175.6(2) . .
C54A C55A C56A C51A -3.4(3) . .
C54A C55A C56A C61A 177.6(2) . .
C54A C55A C64A C46A 2.1(4) . .
C54A C55A C64A C63A -178.4(2) . .
C55A C56A C61A C62A 2.0(4) . .
C56A C51A C52A C53A 3.3(4) . .
C56A C55A C64A C46A -177.6(2) . .
C56A C55A C64A C63A 1.9(4) . .
C56A C61A C62A C63A -0.3(4) . .
C61A C62A C63A C64A -0.6(4) . .
C62A C63A C64A C46A 179.2(2) . .
C62A C63A C64A C55A -0.2(4) . .
C64A C55A C56A C51A 176.3(2) . .
C64A C55A C56A C61A -2.7(3) . .
N11B C12B C13B C14B -1.9(4) . .
N11B C12B C25B N21B 0.4(3) . .
N11B C12B C25B C24B 176.9(3) . .
C12B N11B C16B C15B -1.5(5) . .
C12B C13B C14B C15B 0.5(5) . .
C13B C12B C25B N21B -177.8(2) . .
C13B C12B C25B C24B -1.3(4) . .
C13B C14B C15B C16B 0.4(5) . .
C14B C15B C16B N11B 0.2(5) . .
C16B N11B C12B C13B 2.5(4) . .
C16B N11B C12B C25B -175.7(2) . .
N21B N22B C23B C24B -1.5(3) . .
N21B N22B C26B C51B -82.1(3) . .
N22B N21B C25B C12B 177.0(2) . .
N22B N21B C25B C24B -0.2(3) . .
N22B C23B C24B C25B 1.2(3) . .
N22B C26B C51B C52B -4.6(3) . .
N22B C26B C51B C56B 174.2(2) . .
C23B N22B C26B C51B 88.4(3) . .
C23B C24B C25B C12B -177.3(3) . .
C23B C24B C25B N21B -0.7(3) . .
C25B C12B C13B C14B 176.1(3) . .
C25B N21B N22B C23B 1.0(3) . .
C25B N21B N22B C26B 172.7(2) . .
C26B N22B C23B C24B -172.7(2) . .
C26B C51B C52B C53B 175.3(2) . .
C26B C51B C56B C55B -174.8(2) . .
C26B C51B C56B C61B 4.4(3) . .
N31B C32B C33B C34B 0.7(5) . .
N31B C32B C45B N41B 8.7(5) . .
N31B C32B C45B C44B -171.5(4) . .
C32B N31B C36B C35B 1.7(4) . .
C32B C33B C34B C35B 1.0(6) . .
C33B C32B C45B N41B -167.3(3) . .
C33B C32B C45B C44B 12.4(6) . .
C33B C34B C35B C36B -1.4(6) . .
C34B C35B C36B N31B 0.0(5) . .
C36B N31B C32B C33B -2.1(5) . .
C36B N31B C32B C45B -178.2(3) . .
N41B N42B C43B C44B 0.0(5) . .
N41B N42B C46B C64B 77.5(4) . .
N42B N41B C45B C32B 179.7(3) . .
N42B N41B C45B C44B -0.2(4) . .
N42B C43B C44B C45B -0.1(5) . .
N42B C46B C64B C55B -173.2(2) . .
N42B C46B C64B C63B 7.1(4) . .
C43B N42B C46B C64B -91.8(4) . .
C43B C44B C45B C32B -179.6(4) . .
C43B C44B C45B N41B 0.2(5) . .
C45B C32B C33B C34B 176.6(3) . .
C45B N41B N42B C43B 0.1(4) . .
C45B N41B N42B C46B -170.9(3) . .
C46B N42B C43B C44B 170.0(4) . .
C51B C52B C53B C54B 0.2(4) . .
C51B C56B C61B C62B -178.6(2) . .
C52B C51B C56B C55B 4.1(3) . .
C52B C51B C56B C61B -176.7(2) . .
C52B C53B C54B C55B 2.7(4) . .
C53B C54B C55B C56B -2.1(4) . .
C53B C54B C55B C64B 176.9(2) . .
C54B C55B C56B C51B -1.3(3) . .
C54B C55B C56B C61B 179.5(2) . .
C54B C55B C64B C46B 0.1(4) . .
C54B C55B C64B C63B 179.8(2) . .
C55B C56B C61B C62B 0.6(4) . .
C56B C51B C52B C53B -3.6(3) . .
C56B C55B C64B C46B 179.1(2) . .
C56B C55B C64B C63B -1.2(4) . .
C56B C61B C62B C63B -1.0(4) . .
C61B C62B C63B C64B 0.2(4) . .
C62B C63B C64B C46B -179.4(3) . .
C62B C63B C64B C55B 0.9(4) . .
C64B C55B C56B C51B 179.7(2) . .
C64B C55B C56B C61B 0.5(3) . .
N11C C12C C13C C14C 1.3(4) . .
N11C C12C C25C N21C 6.8(3) . .
N11C C12C C25C C24C -169.6(3) . .
C12C N11C C16C C15C 0.6(4) . .
C12C C13C C14C C15C -0.4(4) . .
C13C C12C C25C N21C -175.3(2) . .
C13C C12C C25C C24C 8.3(5) . .
C13C C14C C15C C16C -0.3(4) . .
C14C C15C C16C N11C 0.3(4) . .
C16C N11C C12C C13C -1.3(4) . .
C16C N11C C12C C25C 176.6(2) . .
N21C N22C C23C C24C 1.0(3) . .
N21C N22C C26C C51C 83.8(3) . .
N22C N21C C25C C12C -175.6(2) . .
N22C N21C C25C C24C 1.4(3) . .
N22C C23C C24C C25C -0.1(3) . .
N22C C26C C51C C52C 3.9(4) . .
N22C C26C C51C C56C -176.2(2) . .
C23C N22C C26C C51C -90.1(3) . .
C23C C24C C25C C12C 175.7(3) . .
C23C C24C C25C N21C -0.8(3) . .
C25C C12C C13C C14C -176.5(2) . .
C25C N21C N22C C23C -1.5(3) . .
C25C N21C N22C C26C -176.3(2) . .
C26C N22C C23C C24C 175.4(3) . .
C26C C51C C52C C53C -179.1(2) . .
C26C C51C C56C C55C -179.3(2) . .
C26C C51C C56C C61C -2.0(4) . .
N31C C32C C33C C34C -0.2(4) . .
N31C C32C C45C N41C 6.6(3) . .
N31C C32C C45C C44C -176.5(3) . .
C32C N31C C36C C35C 2.0(5) . .
C32C C33C C34C C35C 0.4(5) . .
C33C C32C C45C N41C -168.7(2) . .
C33C C32C C45C C44C 8.3(4) . .
C33C C34C C35C C36C 0.5(5) . .
C34C C35C C36C N31C -1.8(5) . .
C36C N31C C32C C33C -1.0(4) . .
C36C N31C C32C C45C -176.2(2) . .
N41C N42C C43C C44C 0.3(3) . .
N41C N42C C46C C64C -87.4(3) . .
N42C N41C C45C C32C 176.3(2) . .
N42C N41C C45C C44C -1.2(3) . .
N42C C43C C44C C45C -1.0(3) . .
N42C C46C C64C C55C 169.8(2) . .
N42C C46C C64C C63C -9.3(3) . .
C43C N42C C46C C64C 91.5(3) . .
C43C C44C C45C C32C -175.6(3) . .
C43C C44C C45C N41C 1.4(3) . .
C45C C32C C33C C34C 174.7(3) . .
C45C N41C N42C C43C 0.6(3) . .
C45C N41C N42C C46C 179.7(2) . .
C46C N42C C43C C44C -178.7(2) . .
C51C C52C C53C C54C -1.3(4) . .
C51C C56C C61C C62C -177.4(2) . .
C52C C51C C56C C55C 0.7(4) . .
C52C C51C C56C C61C 178.0(2) . .
C52C C53C C54C C55C 0.1(4) . .
C53C C54C C55C C56C 1.5(3) . .
C53C C54C C55C C64C -176.2(2) . .
C54C C55C C56C C51C -1.8(3) . .
C54C C55C C56C C61C -179.3(2) . .
C54C C55C C64C C46C -0.2(3) . .
C54C C55C C64C C63C 178.9(2) . .
C55C C56C C61C C62C -0.1(4) . .
C56C C51C C52C C53C 0.9(4) . .
C56C C55C C64C C46C -177.9(2) . .
C56C C55C C64C C63C 1.2(3) . .
C56C C61C C62C C63C 2.0(4) . .
C61C C62C C63C C64C -2.4(4) . .
C62C C63C C64C C46C 179.8(2) . .
C62C C63C C64C C55C 0.7(4) . .
C64C C55C C56C C51C 175.9(2) . .
C64C C55C C56C C61C -1.5(3) . .
N11D C12D C13D C14D 0.3(5) . .
N11D C12D C25D N21D 1.9(4) . .
N11D C12D C25D C24D -178.7(3) . .
C12D N11D C16D C15D -1.3(5) . .
C12D C13D C14D C15D -2.0(6) . .
C13D C12D C25D N21D -178.3(3) . .
C13D C12D C25D C24D 1.0(5) . .
C13D C14D C15D C16D 2.0(6) . .
C14D C15D C16D N11D -0.3(6) . .
C16D N11D C12D C13D 1.3(4) . .
C16D N11D C12D C25D -179.0(3) . .
N21D N22D C23D C24D -1.6(3) . .
N21D N22D C26D C51D -85.5(3) . .
N22D N21D C25D C12D 178.1(2) . .
N22D N21D C25D C24D -1.4(3) . .
N22D C23D C24D C25D 0.7(3) . .
N22D C26D C51D C52D -10.4(3) . .
N22D C26D C51D C56D 169.8(2) . .
C23D N22D C26D C51D 88.8(3) . .
C23D C24D C25D C12D -178.9(3) . .
C23D C24D C25D N21D 0.4(3) . .
C25D C12D C13D C14D -179.4(3) . .
C25D N21D N22D C23D 1.8(3) . .
C25D N21D N22D C26D 176.9(2) . .
C26D N22D C23D C24D -176.5(2) . .
C26D C51D C52D C53D 178.8(2) . .
C26D C51D C56D C55D -177.2(2) . .
C26D C51D C56D C61D 2.0(3) . .
N31D C32D C33D C34D -0.4(4) . .
N31D C32D C45D N41D 6.7(3) . .
N31D C32D C45D C44D -171.0(3) . .
C32D N31D C36D C35D 1.1(4) . .
C32D C33D C34D C35D 0.8(4) . .
C33D C32D C45D N41D -173.5(2) . .
C33D C32D C45D C44D 8.8(5) . .
C33D C34D C35D C36D -0.3(4) . .
C34D C35D C36D N31D -0.7(4) . .
C36D N31D C32D C33D -0.5(4) . .
C36D N31D C32D C45D 179.3(2) . .
N41D N42D C43D C44D 1.0(4) . .
N41D N42D C46D C64D 84.4(3) . .
N42D N41D C45D C32D -176.4(2) . .
N42D N41D C45D C44D 1.8(3) . .
N42D C43D C44D C45D 0.1(4) . .
N42D C46D C64D C55D -178.9(2) . .
N42D C46D C64D C63D 3.1(4) . .
C43D N42D C46D C64D -89.9(4) . .
C43D C44D C45D C32D 176.7(3) . .
C43D C44D C45D N41D -1.2(4) . .
C45D C32D C33D C34D 179.8(2) . .
C45D N41D N42D C43D -1.7(3) . .
C45D N41D N42D C46D -176.7(2) . .
C46D N42D C43D C44D 175.8(3) . .
C51D C52D C53D C54D -0.8(4) . .
C51D C56D C61D C62D -174.2(2) . .
C52D C51D C56D C55D 3.0(4) . .
C52D C51D C56D C61D -177.9(2) . .
C52D C53D C54D C55D 1.3(4) . .
C53D C54D C55D C56D 0.3(4) . .
C53D C54D C55D C64D -177.4(3) . .
C54D C55D C56D C51D -2.5(3) . .
C54D C55D C56D C61D 178.4(2) . .
C54D C55D C64D C46D 0.1(4) . .
C54D C55D C64D C63D 178.1(2) . .
C55D C56D C61D C62D 4.9(4) . .
C56D C51D C52D C53D -1.4(4) . .
C56D C55D C64D C46D -177.6(2) . .
C56D C55D C64D C63D 0.4(4) . .
C56D C61D C62D C63D -2.7(4) . .
C61D C62D C63D C64D -0.9(4) . .
C62D C63D C64D C46D 180.0(2) . .
C62D C63D C64D C55D 2.0(4) . .
C64D C55D C56D C51D 175.4(2) . .
C64D C55D C56D C61D -3.7(3) . .
N11E C12E C13E C14E 0.4(4) . .
N11E C12E C25E N21E 3.1(3) . .
N11E C12E C25E C24E -177.1(3) . .
C12E N11E C16E C15E 0.9(4) . .
C12E C13E C14E C15E -0.5(5) . .
C13E C12E C25E N21E -178.9(2) . .
C13E C12E C25E C24E 0.9(4) . .
C13E C14E C15E C16E 0.8(5) . .
C14E C15E C16E N11E -1.0(5) . .
C16E N11E C12E C13E -0.6(4) . .
C16E N11E C12E C25E 177.5(2) . .
N21E N22E C23E C24E -0.7(3) . .
N21E N22E C26E C51E 81.5(3) . .
N22E N21E C25E C12E -179.1(2) . .
N22E N21E C25E C24E 1.1(3) . .
N22E C23E C24E C25E 1.3(3) . .
N22E C26E C51E C52E 3.0(3) . .
N22E C26E C51E C56E -177.1(2) . .
C23E N22E C26E C51E -87.5(3) . .
C23E C24E C25E C12E 178.7(3) . .
C23E C24E C25E N21E -1.5(3) . .
C25E C12E C13E C14E -177.5(3) . .
C25E N21E N22E C23E -0.2(3) . .
C25E N21E N22E C26E -170.7(2) . .
C26E N22E C23E C24E 169.2(2) . .
C26E C51E C52E C53E 177.4(2) . .
C26E C51E C56E C55E -179.1(2) . .
C26E C51E C56E C61E 1.7(4) . .
N31E C32E C33E C34E -1.2(4) . .
N31E C32E C45E N41E 1.2(3) . .
N31E C32E C45E C44E 177.7(2) . .
C32E N31E C36E C35E -1.4(4) . .
C32E C33E C34E C35E -0.9(5) . .
C33E C32E C45E N41E -175.8(2) . .
C33E C32E C45E C44E 0.7(4) . .
C33E C34E C35E C36E 1.8(5) . .
C34E C35E C36E N31E -0.6(5) . .
C36E N31E C32E C33E 2.3(4) . .
C36E N31E C32E C45E -174.7(2) . .
N41E N42E C43E C44E -0.9(3) . .
N41E N42E C46E C64E -87.8(3) . .
N42E N41E C45E C32E 176.6(2) . .
N42E N41E C45E C44E -0.6(3) . .
N42E C43E C44E C45E 0.4(3) . .
N42E C46E C64E C55E -175.4(2) . .
N42E C46E C64E C63E 3.0(3) . .
C43E N42E C46E C64E 83.6(3) . .
C43E C44E C45E C32E -176.7(3) . .
C43E C44E C45E N41E 0.1(3) . .
C45E C32E C33E C34E 175.7(3) . .
C45E N41E N42E C43E 0.9(3) . .
C45E N41E N42E C46E 173.4(2) . .
C46E N42E C43E C44E -173.3(2) . .
C51E C52E C53E C54E 2.2(4) . .
C51E C56E C61E C62E 177.4(2) . .
C52E C51E C56E C55E 0.9(4) . .
C52E C51E C56E C61E -178.3(2) . .
C52E C53E C54E C55E -0.1(4) . .
C53E C54E C55E C56E -1.5(4) . .
C53E C54E C55E C64E 178.6(2) . .
C54E C55E C56E C51E 1.1(3) . .
C54E C55E C56E C61E -179.7(2) . .
C54E C55E C64E C46E 0.3(3) . .
C54E C55E C64E C63E -178.2(2) . .
C55E C56E C61E C62E -1.8(4) . .
C56E C51E C52E C53E -2.6(4) . .
C56E C55E C64E C46E -179.6(2) . .
C56E C55E C64E C63E 1.9(3) . .
C56E C61E C62E C63E 1.2(4) . .
C61E C62E C63E C64E 1.0(4) . .
C62E C63E C64E C46E 179.0(2) . .
C62E C63E C64E C55E -2.6(4) . .
C64E C55E C56E C51E -179.0(2) . .
C64E C55E C56E C61E 0.3(3) . .
N11F C12F C13F C14F -0.1(4) . .
N11F C12F C25F N21F -3.7(3) . .
N11F C12F C25F C24F 173.2(3) . .
C12F N11F C16F C15F 0.1(4) . .
C12F C13F C14F C15F 0.7(4) . .
C13F C12F C25F N21F 177.6(2) . .
C13F C12F C25F C24F -5.6(4) . .
C13F C14F C15F C16F -0.9(4) . .
C14F C15F C16F N11F 0.5(4) . .
C16F N11F C12F C13F -0.3(4) . .
C16F N11F C12F C25F -179.1(2) . .
N21F N22F C23F C24F -0.7(3) . .
N21F N22F C26F C51F -88.7(3) . .
N22F N21F C25F C12F 176.4(2) . .
N22F N21F C25F C24F -1.0(3) . .
N22F C23F C24F C25F 0.1(3) . .
N22F C26F C51F C52F -0.3(4) . .
N22F C26F C51F C56F -178.0(2) . .
C23F N22F C26F C51F 87.9(3) . .
C23F C24F C25F C12F -176.4(3) . .
C23F C24F C25F N21F 0.6(3) . .
C25F C12F C13F C14F 178.6(2) . .
C25F N21F N22F C23F 1.0(3) . .
C25F N21F N22F C26F 178.0(2) . .
C26F N22F C23F C24F -177.6(3) . .
C26F C51F C52F C53F -179.3(2) . .
C26F C51F C56F C55F 176.2(2) . .
C26F C51F C56F C61F -1.6(4) . .
N31F C32F C33F C34F -1.1(4) . .
N31F C32F C45F N41F -3.6(3) . .
N31F C32F C45F C44F 178.8(2) . .
C32F N31F C36F C35F 2.2(4) . .
C32F C33F C34F C35F 3.0(4) . .
C33F C32F C45F N41F 175.2(2) . .
C33F C32F C45F C44F -2.4(4) . .
C33F C34F C35F C36F -2.3(4) . .
C34F C35F C36F N31F -0.3(4) . .
C36F N31F C32F C33F -1.4(3) . .
C36F N31F C32F C45F 177.4(2) . .
N41F N42F C43F C44F 1.8(3) . .
N41F N42F C46F C64F 86.9(3) . .
N42F N41F C45F C32F -177.1(2) . .
N42F N41F C45F C44F 0.9(2) . .
N42F C43F C44F C45F -1.1(3) . .
N42F C46F C64F C55F -171.2(2) . .
N42F C46F C64F C63F 8.2(3) . .
C43F N42F C46F C64F -88.4(3) . .
C43F C44F C45F C32F 177.8(2) . .
C43F C44F C45F N41F 0.1(3) . .
C45F C32F C33F C34F -179.8(2) . .
C45F N41F N42F C43F -1.7(2) . .
C45F N41F N42F C46F -177.61(19) . .
C46F N42F C43F C44F 177.5(2) . .
C51F C52F C53F C54F 2.9(4) . .
C51F C56F C61F C62F 176.8(3) . .
C52F C51F C56F C55F -1.5(4) . .
C52F C51F C56F C61F -179.2(2) . .
C52F C53F C54F C55F -0.9(4) . .
C53F C54F C55F C56F -2.3(4) . .
C53F C54F C55F C64F 175.3(2) . .
C54F C55F C56F C51F 3.4(3) . .
C54F C55F C56F C61F -178.7(2) . .
C54F C55F C64F C46F -1.9(4) . .
C54F C55F C64F C63F 178.7(2) . .
C55F C56F C61F C62F -0.9(4) . .
C56F C51F C52F C53F -1.7(4) . .
C56F C55F C64F C46F 175.7(2) . .
C56F C55F C64F C63F -3.7(4) . .
C56F C61F C62F C63F -1.6(4) . .
C61F C62F C63F C64F 1.5(4) . .
C62F C63F C64F C46F -178.2(2) . .
C62F C63F C64F C55F 1.2(4) . .
C64F C55F C56F C51F -174.3(2) . .
C64F C55F C56F C61F 3.6(4) . .
F92 B91 F93 B91 147(2) . 2_656
F92 B91 F94 B91 -148.5(12) . 2_656
F93 B91 F94 B91 -57.0(6) . 2_656
F94 B91 F93 B91 41.3(12) . 2_656
F94 B91 F93 B91 -93.8(18) 2_656 2_656
F94 B91 F94 B91 81.6(14) 2_656 2_656
C11G C12G C13G O15G -173.9(2) . .
C11G C12G C13G C22G 5.7(2) . .
C11G C21G C22G C13G 2.1(3) . .
C11G C21G C22G C23G -179.2(2) . .
C11G C21G C26G C25G 178.9(2) . .
C12G C11G C21G C22G 1.6(3) . .
C12G C11G C21G C26G -177.7(2) . .
C12G C13G C22G C21G -4.9(3) . .
C12G C13G C22G C23G 176.5(2) . .
C13G C22G C23G C24G 178.5(2) . .
O14G C11G C12G C13G 175.2(2) . .
O14G C11G C21G C22G -178.0(2) . .
O14G C11G C21G C26G 2.7(4) . .
O15G C13G C22G C21G 174.6(2) . .
O15G C13G C22G C23G -4.0(4) . .
C21G C11G C12G C13G -4.4(2) . .
C21G C22G C23G C24G 0.0(3) . .
C22G C21G C26G C25G -0.3(3) . .
C22G C23G C24G C25G -0.1(4) . .
C23G C24G C25G C26G 0.0(4) . .
C24G C25G C26G C21G 0.2(4) . .
C26G C21G C22G C13G -178.5(2) . .
C26G C21G C22G C23G 0.2(3) . .
C11H C12H C13H O15H 168.1(12) . .
C11H C12H C13H C22H 2.8(10) . .
C11H C21H C22H C13H 0.4(11) . .
C11H C21H C22H C23H 176.2(9) . .
C11H C21H C26H C25H 176.1(9) . .
C12H C11H C21H C22H 1.5(11) . .
C12H C11H C21H C26H -177.4(9) . .
C12H C13H C22H C21H -2.1(11) . .
C12H C13H C22H C23H -177.7(10) . .
C13H C22H C23H C24H -173.5(9) . .
O14H C11H C12H C13H 175.3(9) . .
O14H C11H C21H C22H -176.3(10) . .
O14H C11H C21H C26H 4.8(17) . .
O15H C13H C22H C21H -168.9(11) . .
O15H C13H C22H C23H 15.4(17) . .
C21H C11H C12H C13H -2.6(10) . .
C21H C22H C23H C24H 11.4(16) . .
C22H C21H C26H C25H -2.7(13) . .
C22H C23H C24H C25H -9.0(14) . .
C23H C24H C25H C26H 1.2(15) . .
C24H C25H C26H C21H 4.5(15) . .
C26H C21H C22H C13H 179.4(8) . .
C26H C21H C22H C23H -4.8(15) . .
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 -0.028 0.518 0.003 9611 3443 '28 BF4;128 CH4O'
2 -0.038 0.913 0.142 74 41 '2.286 CH4O'
3 0.038 0.913 0.358 74 41 '2.286 CH4O'
4 -0.038 0.087 0.642 74 41 '2.286 CH4O'
5 0.038 0.087 0.858 74 41 '2.286 CH4O'
6 0.462 0.413 0.142 75 41 '2 CH4O'
7 0.462 0.587 0.642 74 41 '2.286 CH4O'
8 0.538 0.413 0.358 74 41 '2.286 CH4O'
9 0.538 0.587 0.858 74 41 '2.286 CH4O'
