#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:32:03 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558498.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_1558498
loop_
_publ_author_name
'Taylor, Christopher G. P.'
'Train, Jennifer S.'
'Ward, Michael D.'
_publ_section_title
;
 Interactions of Small-Molecule Guests with Interior and Exterior Surfaces
 of a Coordination Cage Host
;
_journal_issue                   2
_journal_name_full               Chemistry
_journal_page_first              510
_journal_page_last               524
_journal_paper_doi               10.3390/chemistry2020031
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety
'C336 H264 Co8 N72, 6.226(B2 F8), B2 F5, 2.226(C18 H20 O2), 0.415(O2)'
_chemical_formula_sum            'C407.8 H417.66 B16 Co8 F64 N72 O31.03'
_chemical_formula_weight         8684.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-31
_audit_creation_method
;
Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.9061(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   32.56923(10)
_cell_length_b                   30.16165(10)
_cell_length_c                   40.83634(17)
_cell_measurement_reflns_used    82761
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.389386785
_cell_measurement_theta_min      0.96825261896
_cell_volume                     39902.3(2)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.12.1-g84e9f68aa-release'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.12.1-g84e9f68aa-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.757-g89e4ddb2-dials-1.12 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            346719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.947
_diffrn_reflns_theta_min         0.987
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.973202011345
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.065: AIMLESS, version 0.7.3 : 15/08/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             17955
_exptl_crystal_preparation
'Crystal was soaked in a solution of 2[prime]-Methylacetophenone 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          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2727
_refine_ls_number_reflns         63534
_refine_ls_number_restraints     7141
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1858P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.2981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37629
_reflns_number_total             63534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2MeAcetophenone.cif
_cod_data_source_block           dmwmsv6-25_sq
_cod_depositor_comments
'Adding full bibliography for 1558494--1558498.cif.'
_cod_original_cell_volume        39902.31(19)
_cod_original_formula_sum        'C407.80 H417.66 B16 Co8 F64 N72 O31.03'
_cod_database_code               1558498
_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   0.988
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23I-O22I \\sim C23H-O22H \\sim C23J-O22J \\sim C23G-O22G
 with sigma of 0.04
 O22I-C21I \\sim O22H-C21H \\sim O22J-C21J \\sim O22G-C21G
 with sigma of 0.02
 C23I-C21I \\sim C23H-C21H \\sim C23J-C21J \\sim C23G-C21G
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. 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
5. 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, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B21, F22, F23, F24, F25}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B21A, F22A, F23A, F24A, F25A}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B31, F32, F33, F34, F35}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B41, F42, F43, F44, F45}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B51, F52, F53, F54, F55}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B51A, F52A, F53A, F54A, F55A}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B61, F62, F63, F64, F65}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B71, F72, F73, F74, F75}
{B11, F12, F14, F13, F15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B71A, F72A, F73A, F74A, F75A}
{B11, F12, F14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B91, F92, F93}
{C11G, C12G, C13G, C14G, C15G, C16G, C31G, C21G} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C11H, C12H, C13H, C14H, C15H, C16H, C31H, C21H}
{C11G, C12G, C13G, C14G, C15G, C16G, C31G, C21G} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C11I, C12I, C13I, C14I, C15I, C16I, C31I, C21I}
{C11G, C12G, C13G, C14G, C15G, C16G, C31G, C21G} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C11J, C12J, C13J, C14J, C15J, C16J, C31J, C21J}
6. Others
 Sof(C11G)=Sof(C12G)=Sof(C13G)=Sof(H13G)=Sof(C14G)=Sof(H14G)=Sof(C15G)=
 Sof(H15G)=Sof(C16G)=Sof(H16G)=Sof(C31G)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C21G)=Sof(O22G)=Sof(C23G)=Sof(H23G)=Sof(H23H)=Sof(H23I)=FVAR(1)
 Sof(O16)=1-FVAR(2)
 Sof(C11J)=Sof(C12J)=Sof(C13J)=Sof(H13J)=Sof(C14J)=Sof(H14J)=Sof(C15J)=
 Sof(H15J)=Sof(C16J)=Sof(H16J)=Sof(C31J)=Sof(H31J)=Sof(H31K)=Sof(H31L)=
 Sof(C21J)=Sof(O22J)=Sof(C23J)=Sof(H23P)=Sof(H23Q)=Sof(H23R)=FVAR(2)
 Sof(B61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(F65)=FVAR(3)
 Fixed Sof: B21(0.6) F22(0.6) F23(0.6) F24(0.6) F25(0.6) B21A(0.4) F22A(0.4)
 F23A(0.4) F24A(0.4) F25A(0.4) B51(0.5) F52(0.5) F53(0.5) F54(0.5) F55(0.5)
 B51A(0.5) F52A(0.5) F53A(0.5) F54A(0.5) F55A(0.5) B71(0.5) F72(0.5) F73(0.5)
 F74(0.5) F75(0.5) B71A(0.33333) F72A(0.33333) F73A(0.33333) F74A(0.33333)
 F75A(0.33333) C11H(0.63958) C12H(0.63958) C13H(0.63958) H13H(0.63958)
 C14H(0.63958) H14H(0.63958) C15H(0.63958) H15H(0.63958) C16H(0.63958)
 H16H(0.63958) C31H(0.63958) H31D(0.63958) H31E(0.63958) H31F(0.63958)
 C21H(0.63958) O22H(0.63958) C23H(0.63958) H23J(0.63958) H23K(0.63958)
 H23L(0.63958) C11I(0.36042) C12I(0.36042) C13I(0.36042) H13I(0.36042)
 C14I(0.36042) H14I(0.36042) C15I(0.36042) H15I(0.36042) C16I(0.36042)
 H16I(0.36042) C31I(0.36042) H31G(0.36042) H31H(0.36042) H31I(0.36042)
 C21I(0.36042) O22I(0.36042) C23I(0.36042) H23M(0.36042) H23N(0.36042)
 H23O(0.36042)
7.a Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C46A(H46A,H46B), C26B(H26C,H26D), C46B(H46C,H46D), C26C(H26E,
 H26F), C46C(H46E,H46F), C26D(H26G,H26H), C46D(H46G,H46H), C26E(H26I,H26J),
 C46E(H46I,H46J), C26F(H26K,H26L), C46F(H46K,H46L)
7.b Me refined with riding coordinates:
 C31G(H31A,H31B,H31C), C23G(H23G,H23H,H23I), C31H(H31D,H31E,H31F), C23H(H23J,
 H23K,H23L), C31I(H31G,H31H,H31I), C23I(H23M,H23N,H23O), C31J(H31J,H31K,H31L),
 C23J(H23P,H23Q,H23R)
7.c Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C23A(H23A), C24A(H24A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C43A(H43A), C44A(H44A),
 C52A(H52A), C53A(H53A), C54A(H54A), C61A(H61A), C62A(H62A), C63A(H63A),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C43B(H43B), C44B(H44B),
 C52B(H52B), C53B(H53B), C54B(H54B), C61B(H61B), C62B(H62B), C63B(H63B),
 C13C(H13C), C14C(H14C), C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C),
 C33C(H33C), C34C(H34C), C35C(H35C), C36C(H36C), C43C(H43C), C44C(H44C),
 C52C(H52C), C53C(H53C), C54C(H54C), C61C(H61C), C62C(H62C), C63C(H63C),
 C13D(H13D), C14D(H14D), C15D(H15D), C16D(H16D), C23D(H23D), C24D(H24D),
 C33D(H33D), C34D(H34D), C35D(H35D), C36D(H36D), C43D(H43D), C44D(H44D),
 C52D(H52D), C53D(H53D), C54D(H54D), C61D(H61D), C62D(H62D), C63D(H63D),
 C13E(H13E), C14E(H14E), C15E(H15E), C16E(H16E), C23E(H23E), C24E(H24E),
 C33E(H33E), C34E(H34E), C35E(H35E), C36E(H36E), C43E(H43E), C44E(H44E),
 C52E(H52E), C53E(H53E), C54E(H54E), C61E(H61E), C62E(H62E), C63E(H63E),
 C13F(H13F), C14F(H14F), C15F(H15F), C16F(H16F), C23F(H23F), C24F(H24F),
 C33F(H33F), C34F(H34F), C35F(H35F), C36F(H36F), C43F(H43F), C44F(H44F),
 C52F(H52F), C53F(H53F), C54F(H54F), C61F(H61F), C62F(H62F), C63F(H63F),
 C13G(H13G), C14G(H14G), C15G(H15G), C16G(H16G), C13H(H13H), C14H(H14H),
 C15H(H15H), C16H(H16H), C13I(H13I), C14I(H14I), C15I(H15I), C16I(H16I),
 C13J(H13J), C14J(H14J), C15J(H15J), C16J(H16J)
;
_olex2_submission_original_sample_id v2-25-F42_2MeAcetPh
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_symmetry_equiv_pos_as_xyz
-x,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.35588(2) 0.71053(2) 0.77878(2) 0.04104(10) Uani 1 1 d . . . . .
Co2 Co 1.10198(2) 0.50703(2) 0.86383(2) 0.03817(9) Uani 1 1 d . . . . .
Co3 Co 1.27278(2) 0.46568(2) 1.11620(2) 0.04291(10) Uani 1 1 d . . . . .
Co4 Co 1.51826(2) 0.66314(2) 1.03426(2) 0.04014(10) Uani 1 1 d . . . . .
N11A N 1.39388(7) 0.75263(8) 0.81068(6) 0.0451(5) Uani 1 1 d D U . . .
C12A C 1.37714(9) 0.76739(9) 0.83745(7) 0.0437(6) Uani 1 1 d D U . . .
C13A C 1.39849(10) 0.79402(10) 0.86128(7) 0.0478(6) Uani 1 1 d D U . . .
H13A H 1.385899 0.803508 0.880056 0.057 Uiso 1 1 calc R U . . .
C14A C 1.43864(10) 0.80639(11) 0.85696(8) 0.0558(8) Uani 1 1 d D U . . .
H14A H 1.454041 0.824499 0.872822 0.067 Uiso 1 1 calc R U . . .
C15A C 1.45608(10) 0.79192(12) 0.82905(8) 0.0567(8) Uani 1 1 d D U . . .
H15A H 1.483549 0.799840 0.825645 0.068 Uiso 1 1 calc R U . . .
C16A C 1.43272(9) 0.76595(12) 0.80656(8) 0.0540(7) Uani 1 1 d D U . . .
H16A H 1.444385 0.756933 0.787240 0.065 Uiso 1 1 calc R U . . .
N21A N 1.31466(7) 0.73109(8) 0.81504(6) 0.0404(5) Uani 1 1 d D U . . .
N22A N 1.27502(7) 0.72706(8) 0.82269(6) 0.0447(5) Uani 1 1 d D U . . .
C23A C 1.27037(10) 0.74690(11) 0.85154(8) 0.0526(7) Uani 1 1 d D U . . .
H23A H 1.245746 0.747844 0.862132 0.063 Uiso 1 1 calc R U . . .
C24A C 1.30776(10) 0.76565(10) 0.86305(8) 0.0498(7) Uani 1 1 d D U . . .
H24A H 1.314067 0.782203 0.882715 0.060 Uiso 1 1 calc R U . . .
C25A C 1.33412(9) 0.75502(9) 0.83957(7) 0.0422(6) Uani 1 1 d D U . . .
C26A C 1.24441(8) 0.69924(9) 0.80432(7) 0.0435(6) Uani 1 1 d . U . . .
H26A H 1.248034 0.701114 0.780581 0.052 Uiso 1 1 calc R U . . .
H26B H 1.216491 0.710469 0.807358 0.052 Uiso 1 1 calc R U . . .
N31A N 1.04935(7) 0.46512(8) 0.84667(6) 0.0450(5) Uani 1 1 d D U . . .
C32A C 1.05455(9) 0.44047(9) 0.81926(8) 0.0477(6) Uani 1 1 d D U . . .
C33A C 1.02449(10) 0.41236(12) 0.80484(11) 0.0668(10) Uani 1 1 d D U . . .
H33A H 1.028841 0.396054 0.785591 0.080 Uiso 1 1 calc R U . . .
C34A C 0.98770(11) 0.40845(14) 0.81911(12) 0.0753(12) Uani 1 1 d D U . . .
H34A H 0.966543 0.389287 0.809689 0.090 Uiso 1 1 calc R U . . .
C35A C 0.98206(10) 0.43249(12) 0.84698(10) 0.0638(9) Uani 1 1 d D U . . .
H35A H 0.957394 0.429755 0.857379 0.077 Uiso 1 1 calc R U . . .
C36A C 1.01358(9) 0.46096(10) 0.85950(9) 0.0529(7) Uani 1 1 d D U . . .
H36A H 1.009295 0.478366 0.878237 0.064 Uiso 1 1 calc R U . . .
N41A N 1.12186(7) 0.47455(7) 0.82122(6) 0.0413(5) Uani 1 1 d D U . . .
N42A N 1.15601(7) 0.47026(7) 0.80490(6) 0.0429(5) Uani 1 1 d D U . . .
C43A C 1.15024(10) 0.43984(9) 0.78089(7) 0.0475(6) Uani 1 1 d D U . . .
H43A H 1.169825 0.431626 0.766286 0.057 Uiso 1 1 calc R U . . .
C44A C 1.11126(10) 0.42261(10) 0.78102(8) 0.0501(7) Uani 1 1 d D U . . .
H44A H 1.098441 0.400368 0.767008 0.060 Uiso 1 1 calc R U . . .
C45A C 1.09461(9) 0.44549(9) 0.80671(7) 0.0428(6) Uani 1 1 d D U . . .
C46A C 1.19190(9) 0.49765(9) 0.81365(7) 0.0431(6) Uani 1 1 d . U . . .
H46A H 1.216159 0.483242 0.805426 0.052 Uiso 1 1 calc R U . . .
H46B H 1.196974 0.499026 0.837947 0.052 Uiso 1 1 calc R U . . .
C51A C 1.24767(8) 0.65116(9) 0.81514(7) 0.0416(6) Uani 1 1 d D U . . .
C52A C 1.27858(9) 0.63719(10) 0.83749(7) 0.0468(6) Uani 1 1 d D U . . .
H52A H 1.298006 0.658206 0.846999 0.056 Uiso 1 1 calc R U . . .
C53A C 1.28272(9) 0.59266(10) 0.84699(8) 0.0487(6) Uani 1 1 d D U . . .
H53A H 1.305381 0.583656 0.862028 0.058 Uiso 1 1 calc R U . . .
C54A C 1.25431(9) 0.56227(10) 0.83468(8) 0.0480(6) Uani 1 1 d D U . . .
H54A H 1.257309 0.532119 0.841221 0.058 Uiso 1 1 calc R U . . .
C55A C 1.22018(8) 0.57518(9) 0.81214(7) 0.0409(5) Uani 1 1 d D U . . .
C56A C 1.21690(8) 0.62025(9) 0.80157(7) 0.0402(5) Uani 1 1 d D U . . .
C61A C 1.18351(8) 0.63288(10) 0.77862(7) 0.0449(6) Uani 1 1 d D U . . .
H61A H 1.181347 0.662649 0.771036 0.054 Uiso 1 1 calc R U . . .
C62A C 1.15419(9) 0.60239(10) 0.76724(7) 0.0452(6) Uani 1 1 d D U . . .
H62A H 1.131958 0.611229 0.751716 0.054 Uiso 1 1 calc R U . . .
C63A C 1.15666(8) 0.55801(9) 0.77831(7) 0.0415(5) Uani 1 1 d D U . . .
H63A H 1.135949 0.537378 0.770358 0.050 Uiso 1 1 calc R U . . .
C64A C 1.18854(8) 0.54455(9) 0.80033(7) 0.0393(5) Uani 1 1 d D U . . .
N11B N 1.08010(7) 0.56348(7) 0.83641(6) 0.0427(5) Uani 1 1 d D U . . .
C12B C 1.10200(9) 0.60077(9) 0.84222(7) 0.0425(6) Uani 1 1 d D U . . .
C13B C 1.08937(10) 0.64145(10) 0.82817(8) 0.0501(7) Uani 1 1 d D U . . .
H13B H 1.105347 0.667474 0.832823 0.060 Uiso 1 1 calc R U . . .
C14B C 1.05318(12) 0.64299(11) 0.80738(9) 0.0613(8) Uani 1 1 d D U . . .
H14B H 1.043774 0.670232 0.797641 0.074 Uiso 1 1 calc R U . . .
C15B C 1.03063(12) 0.60428(11) 0.80084(9) 0.0622(9) Uani 1 1 d D U . . .
H15B H 1.005787 0.604577 0.786447 0.075 Uiso 1 1 calc R U . . .
C16B C 1.04502(10) 0.56559(10) 0.81563(8) 0.0528(7) Uani 1 1 d D U . . .
H16B H 1.029655 0.539141 0.811059 0.063 Uiso 1 1 calc R U . . .
N21B N 1.15044(7) 0.55620(7) 0.87608(5) 0.0386(4) Uani 1 1 d . U . . .
N22B N 1.18864(7) 0.56141(8) 0.89360(6) 0.0430(5) Uani 1 1 d . U . . .
C23B C 1.20106(10) 0.60421(10) 0.89227(8) 0.0485(7) Uani 1 1 d . U . . .
H23B H 1.226227 0.615982 0.902514 0.058 Uiso 1 1 calc R U . . .
C24B C 1.17134(10) 0.62738(10) 0.87377(7) 0.0480(6) Uani 1 1 d . U . . .
H24B H 1.171416 0.658087 0.868607 0.058 Uiso 1 1 calc R U . . .
C25B C 1.14051(9) 0.59622(9) 0.86390(7) 0.0409(5) Uani 1 1 d . U . . .
C26B C 1.20846(9) 0.52661(9) 0.91405(7) 0.0438(6) Uani 1 1 d . U . . .
H26C H 1.238715 0.531234 0.916198 0.053 Uiso 1 1 calc R U . . .
H26D H 1.202637 0.497598 0.903222 0.053 Uiso 1 1 calc R U . . .
N31B N 1.30022(8) 0.40470(9) 1.13678(6) 0.0483(5) Uani 1 1 d D U . . .
C32B C 1.27981(10) 0.36714(10) 1.12704(7) 0.0495(7) Uani 1 1 d D U . . .
C33B C 1.29483(12) 0.32528(11) 1.13651(8) 0.0601(8) Uani 1 1 d D U . . .
H33B H 1.280050 0.299314 1.129292 0.072 Uiso 1 1 calc R U . . .
C34B C 1.33163(12) 0.32220(12) 1.15660(9) 0.0631(9) Uani 1 1 d D U . . .
H34B H 1.342516 0.294019 1.163262 0.076 Uiso 1 1 calc R U . . .
C35B C 1.35233(11) 0.36043(12) 1.16684(9) 0.0591(8) Uani 1 1 d D U . . .
H35B H 1.377610 0.358978 1.180647 0.071 Uiso 1 1 calc R U . . .
C36B C 1.33579(10) 0.40063(11) 1.15674(8) 0.0537(7) Uani 1 1 d D U . . .
H36B H 1.350022 0.426843 1.164139 0.064 Uiso 1 1 calc R U . . .
N41B N 1.23330(8) 0.41456(8) 1.09406(6) 0.0470(5) Uani 1 1 d D U . . .
N42B N 1.19724(9) 0.41129(9) 1.07480(7) 0.0544(6) Uani 1 1 d D U . . .
C43B C 1.18384(13) 0.36916(12) 1.07306(10) 0.0714(11) Uani 1 1 d D U . . .
H43B H 1.159636 0.358762 1.060415 0.086 Uiso 1 1 calc R U . . .
C44B C 1.21137(13) 0.34368(12) 1.09284(10) 0.0705(10) Uani 1 1 d D U . . .
H44B H 1.209984 0.312779 1.097089 0.085 Uiso 1 1 calc R U . . .
C45B C 1.24191(10) 0.37375(10) 1.10528(8) 0.0519(7) Uani 1 1 d D U . . .
C46B C 1.18159(10) 0.44841(11) 1.05448(8) 0.0496(7) Uani 1 1 d . U . . .
H46C H 1.186645 0.476274 1.067065 0.060 Uiso 1 1 calc R U . . .
H46D H 1.151387 0.445086 1.049239 0.060 Uiso 1 1 calc R U . . .
C51B C 1.19365(8) 0.52571(9) 0.94807(7) 0.0423(6) Uani 1 1 d D U . . .
C52B C 1.16658(9) 0.55683(10) 0.95772(8) 0.0483(6) Uani 1 1 d D U . . .
H52B H 1.158284 0.580571 0.943241 0.058 Uiso 1 1 calc R U . . .
C53B C 1.15081(10) 0.55452(10) 0.98843(7) 0.0490(6) Uani 1 1 d D U . . .
H53B H 1.132844 0.577111 0.994674 0.059 Uiso 1 1 calc R U . . .
C54B C 1.16108(9) 0.52015(10) 1.00931(8) 0.0476(6) Uani 1 1 d D U . . .
H54B H 1.149193 0.518078 1.029549 0.057 Uiso 1 1 calc R U . . .
C55B C 1.18944(9) 0.48749(9) 1.00091(7) 0.0444(6) Uani 1 1 d D U . . .
C56B C 1.20701(8) 0.49052(9) 0.97029(7) 0.0428(6) Uani 1 1 d D U . . .
C61B C 1.23611(9) 0.45833(10) 0.96233(8) 0.0487(6) Uani 1 1 d D U . . .
H61B H 1.248164 0.460105 0.942157 0.058 Uiso 1 1 calc R U . . .
C62B C 1.24667(10) 0.42453(10) 0.98416(8) 0.0523(7) Uani 1 1 d D U . . .
H62B H 1.266199 0.403023 0.978774 0.063 Uiso 1 1 calc R U . . .
C63B C 1.22961(10) 0.42088(10) 1.01388(8) 0.0522(7) Uani 1 1 d D U . . .
H63B H 1.237360 0.396875 1.028268 0.063 Uiso 1 1 calc R U . . .
C64B C 1.20173(9) 0.45157(10) 1.02260(7) 0.0473(6) Uani 1 1 d D U . . .
N11C N 1.23383(7) 0.47354(8) 1.15522(6) 0.0446(5) Uani 1 1 d D U . . .
C12C C 1.24934(9) 0.50039(10) 1.18001(7) 0.0461(6) Uani 1 1 d D U . . .
C13C C 1.22599(10) 0.51257(10) 1.20527(8) 0.0516(7) Uani 1 1 d D U . . .
H13C H 1.237436 0.531357 1.222530 0.062 Uiso 1 1 calc R U . . .
C14C C 1.18608(10) 0.49709(11) 1.20502(8) 0.0540(7) Uani 1 1 d D U . . .
H14C H 1.169542 0.505680 1.221801 0.065 Uiso 1 1 calc R U . . .
C15C C 1.17049(10) 0.46903(11) 1.18015(8) 0.0543(7) Uani 1 1 d D U . . .
H15C H 1.143423 0.457195 1.179890 0.065 Uiso 1 1 calc R U . . .
C16C C 1.19515(9) 0.45841(11) 1.15547(8) 0.0518(7) Uani 1 1 d D U . . .
H16C H 1.184150 0.439645 1.138044 0.062 Uiso 1 1 calc R U . . .
N21C N 1.31065(7) 0.50283(8) 1.15178(6) 0.0442(5) Uani 1 1 d D U . . .
N22C N 1.35035(8) 0.51613(10) 1.15831(6) 0.0550(6) Uani 1 1 d D U . . .
C23C C 1.35669(12) 0.53576(16) 1.18811(9) 0.0729(11) Uani 1 1 d D U . . .
H23C H 1.381940 0.548213 1.197627 0.087 Uiso 1 1 calc R U . . .
C24C C 1.31998(12) 0.53457(15) 1.20236(9) 0.0697(10) Uani 1 1 d D U . . .
H24C H 1.314790 0.545509 1.223356 0.084 Uiso 1 1 calc R U . . .
C25C C 1.29245(10) 0.51381(11) 1.17908(8) 0.0502(7) Uani 1 1 d D U . . .
C26C C 1.37960(10) 0.51146(12) 1.13384(8) 0.0546(7) Uani 1 1 d . U . . .
H26E H 1.374922 0.482699 1.122383 0.066 Uiso 1 1 calc R U . . .
H26F H 1.408029 0.511353 1.145077 0.066 Uiso 1 1 calc R U . . .
N31C N 1.56048(8) 0.66575(8) 0.99587(7) 0.0499(6) Uani 1 1 d D U . . .
C32C C 1.54632(9) 0.64812(9) 0.96676(8) 0.0468(6) Uani 1 1 d D U . . .
C33C C 1.56799(11) 0.64927(11) 0.93933(10) 0.0602(8) Uani 1 1 d D U . . .
H33C H 1.556845 0.636664 0.919012 0.072 Uiso 1 1 calc R U . . .
C34C C 1.60662(12) 0.66945(13) 0.94244(11) 0.0696(10) Uani 1 1 d D U . . .
H34C H 1.622508 0.670637 0.924208 0.084 Uiso 1 1 calc R U . . .
C35C C 1.62131(11) 0.68738(13) 0.97170(11) 0.0696(10) Uani 1 1 d D U . . .
H35C H 1.647703 0.701092 0.974213 0.084 Uiso 1 1 calc R U . . .
C36C C 1.59762(10) 0.68562(11) 0.99796(10) 0.0605(8) Uani 1 1 d D U . . .
H36C H 1.607997 0.698953 1.018215 0.073 Uiso 1 1 calc R U . . .
N41C N 1.48350(7) 0.63522(7) 0.99162(6) 0.0407(5) Uani 1 1 d D U . . .
N42C N 1.44612(7) 0.61670(7) 0.98295(6) 0.0405(5) Uani 1 1 d D U . . .
C43C C 1.44395(9) 0.59856(9) 0.95276(7) 0.0450(6) Uani 1 1 d D U . . .
H43C H 1.420837 0.583500 0.941858 0.054 Uiso 1 1 calc R U . . .
C44C C 1.48126(10) 0.60571(10) 0.94041(7) 0.0479(6) Uani 1 1 d D U . . .
H44C H 1.489195 0.596833 0.919644 0.058 Uiso 1 1 calc R U . . .
C45C C 1.50479(9) 0.62900(9) 0.96541(7) 0.0444(6) Uani 1 1 d D U . . .
C46C C 1.41455(8) 0.61672(9) 1.00575(7) 0.0398(5) Uani 1 1 d . U . . .
H46E H 1.387027 0.615634 0.992995 0.048 Uiso 1 1 calc R U . . .
H46F H 1.416378 0.644819 1.018355 0.048 Uiso 1 1 calc R U . . .
C51C C 1.37551(8) 0.54856(10) 1.10874(7) 0.0458(6) Uani 1 1 d D U . . .
C52C C 1.35131(9) 0.58443(11) 1.11265(8) 0.0515(7) Uani 1 1 d D U . . .
H52C H 1.336928 0.586567 1.131680 0.062 Uiso 1 1 calc R U . . .
C53C C 1.34712(9) 0.61861(10) 1.08891(8) 0.0512(7) Uani 1 1 d D U . . .
H53C H 1.329915 0.643373 1.092014 0.061 Uiso 1 1 calc R U . . .
C54C C 1.36764(8) 0.61617(9) 1.06165(8) 0.0454(6) Uani 1 1 d D U . . .
H54C H 1.363997 0.638914 1.045524 0.054 Uiso 1 1 calc R U . . .
C55C C 1.39458(8) 0.58000(9) 1.05686(7) 0.0401(5) Uani 1 1 d D U . . .
C56C C 1.39815(8) 0.54507(9) 1.08036(7) 0.0420(6) Uani 1 1 d D U . . .
C61C C 1.42502(8) 0.50917(9) 1.07568(8) 0.0461(6) Uani 1 1 d D U . . .
H61C H 1.427933 0.485783 1.091325 0.055 Uiso 1 1 calc R U . . .
C62C C 1.44687(9) 0.50798(9) 1.04867(8) 0.0471(6) Uani 1 1 d D U . . .
H62C H 1.464323 0.483430 1.045542 0.057 Uiso 1 1 calc R U . . .
C63C C 1.44371(8) 0.54234(9) 1.02584(7) 0.0424(6) Uani 1 1 d D U . . .
H63C H 1.459182 0.541081 1.007372 0.051 Uiso 1 1 calc R U . . .
C64C C 1.41839(8) 0.57822(8) 1.02969(7) 0.0390(5) Uani 1 1 d D U . . .
N11D N 1.56243(7) 0.69564(9) 1.06898(7) 0.0503(6) Uani 1 1 d D U . . .
C12D C 1.56256(9) 0.74033(10) 1.06684(8) 0.0510(7) Uani 1 1 d D U . . .
C13D C 1.59140(10) 0.76637(13) 1.08560(10) 0.0646(9) Uani 1 1 d D U . . .
H13D H 1.591066 0.797754 1.083580 0.078 Uiso 1 1 calc R U . . .
C14D C 1.62054(12) 0.74533(15) 1.10724(11) 0.0781(11) Uani 1 1 d D U . . .
H14D H 1.640653 0.762227 1.120334 0.094 Uiso 1 1 calc R U . . .
C15D C 1.62030(12) 0.69978(15) 1.10976(11) 0.0760(11) Uani 1 1 d D U . . .
H15D H 1.639835 0.684897 1.124789 0.091 Uiso 1 1 calc R U . . .
C16D C 1.59094(10) 0.67613(13) 1.08987(9) 0.0630(9) Uani 1 1 d D U . . .
H16D H 1.591175 0.644689 1.091210 0.076 Uiso 1 1 calc R U . . .
N21D N 1.50373(7) 0.73214(8) 1.02619(6) 0.0427(5) Uani 1 1 d D U . . .
N22D N 1.47716(7) 0.75916(7) 1.00829(6) 0.0431(5) Uani 1 1 d D U . . .
C23D C 1.48629(10) 0.80231(9) 1.01397(8) 0.0495(7) Uani 1 1 d D U . . .
H23D H 1.471893 0.827015 1.003969 0.059 Uiso 1 1 calc R U . . .
C24D C 1.52018(10) 0.80391(10) 1.03683(8) 0.0500(7) Uani 1 1 d D U . . .
H24D H 1.533960 0.829575 1.045854 0.060 Uiso 1 1 calc R U . . .
C25D C 1.53010(9) 0.75956(9) 1.04402(7) 0.0461(6) Uani 1 1 d D U . . .
C26D C 1.44442(9) 0.74179(9) 0.98498(7) 0.0430(6) Uani 1 1 d . U . . .
H26G H 1.421826 0.763853 0.982168 0.052 Uiso 1 1 calc R U . . .
H26H H 1.433229 0.714604 0.994339 0.052 Uiso 1 1 calc R U . . .
N31D N 1.31393(7) 0.66567(8) 0.75226(6) 0.0435(5) Uani 1 1 d D U . . .
C32D C 1.31650(9) 0.62262(9) 0.76174(7) 0.0455(6) Uani 1 1 d D U . . .
C33D C 1.28963(10) 0.59053(11) 0.74801(8) 0.0536(7) Uani 1 1 d D U . . .
H33D H 1.292045 0.560607 0.755207 0.064 Uiso 1 1 calc R U . . .
C34D C 1.25914(10) 0.60297(12) 0.72357(8) 0.0580(8) Uani 1 1 d D U . . .
H34D H 1.240249 0.581548 0.713885 0.070 Uiso 1 1 calc R U . . .
C35D C 1.25630(10) 0.64648(12) 0.71335(8) 0.0556(7) Uani 1 1 d D U . . .
H35D H 1.235598 0.655505 0.696579 0.067 Uiso 1 1 calc R U . . .
C36D C 1.28449(9) 0.67691(11) 0.72817(8) 0.0489(6) Uani 1 1 d D U . . .
H36D H 1.282855 0.706868 0.720976 0.059 Uiso 1 1 calc R U . . .
N41D N 1.37151(7) 0.64697(9) 0.80161(6) 0.0468(5) Uani 1 1 d D U . . .
N42D N 1.40107(8) 0.62823(9) 0.82313(6) 0.0531(6) Uani 1 1 d D U . . .
C43D C 1.39745(13) 0.58361(12) 0.82294(9) 0.0659(9) Uani 1 1 d D U . . .
H43D H 1.414560 0.563533 0.836050 0.079 Uiso 1 1 calc R U . . .
C44D C 1.36471(12) 0.57224(12) 0.80049(9) 0.0648(9) Uani 1 1 d D U . . .
H44D H 1.354488 0.543386 0.795055 0.078 Uiso 1 1 calc R U . . .
C45D C 1.34975(9) 0.61311(10) 0.78736(7) 0.0475(6) Uani 1 1 d D U . . .
C46D C 1.43116(10) 0.65467(13) 0.84311(8) 0.0554(7) Uani 1 1 d . U . . .
H46G H 1.437641 0.681420 0.830567 0.066 Uiso 1 1 calc R U . . .
H46H H 1.456930 0.637317 0.847606 0.066 Uiso 1 1 calc R U . . .
C51D C 1.45780(8) 0.73090(9) 0.95147(7) 0.0420(6) Uani 1 1 d D U . . .
C52D C 1.49612(9) 0.74326(10) 0.94323(8) 0.0475(6) Uani 1 1 d D U . . .
H52D H 1.514310 0.759539 0.958450 0.057 Uiso 1 1 calc R U . . .
C53D C 1.50844(9) 0.73168(11) 0.91200(8) 0.0519(7) Uani 1 1 d D U . . .
H53D H 1.534915 0.740197 0.906387 0.062 Uiso 1 1 calc R U . . .
C54D C 1.48294(9) 0.70883(11) 0.89043(8) 0.0488(7) Uani 1 1 d D U . . .
H54D H 1.491716 0.701520 0.869617 0.059 Uiso 1 1 calc R U . . .
C55D C 1.44284(8) 0.69506(10) 0.89775(7) 0.0432(6) Uani 1 1 d D U . . .
C56D C 1.43014(8) 0.70762(9) 0.92863(7) 0.0418(6) Uani 1 1 d D U . . .
C61D C 1.39010(9) 0.69441(10) 0.93606(7) 0.0451(6) Uani 1 1 d D U . . .
H61D H 1.380731 0.703041 0.956394 0.054 Uiso 1 1 calc R U . . .
C62D C 1.36508(9) 0.66962(10) 0.91444(8) 0.0498(7) Uani 1 1 d D U . . .
H62D H 1.338261 0.661640 0.919569 0.060 Uiso 1 1 calc R U . . .
C63D C 1.37891(9) 0.65573(10) 0.88437(8) 0.0491(6) Uani 1 1 d D U . . .
H63D H 1.361901 0.636985 0.870032 0.059 Uiso 1 1 calc R U . . .
C64D C 1.41642(9) 0.66892(10) 0.87567(7) 0.0470(6) Uani 1 1 d D U . . .
N11E N 1.40233(7) 0.69816(10) 0.74472(6) 0.0518(6) Uani 1 1 d D U . . .
C12E C 1.40206(9) 0.72727(13) 0.71977(7) 0.0553(8) Uani 1 1 d D U . . .
C13E C 1.42924(11) 0.72336(16) 0.69585(8) 0.0702(10) Uani 1 1 d D U . . .
H13E H 1.429052 0.744609 0.678662 0.084 Uiso 1 1 calc R U . . .
C14E C 1.45643(11) 0.68833(17) 0.69736(10) 0.0783(12) Uani 1 1 d D U . . .
H14E H 1.474917 0.684984 0.680989 0.094 Uiso 1 1 calc R U . . .
C15E C 1.45675(10) 0.65853(16) 0.72235(9) 0.0715(11) Uani 1 1 d D U . . .
H15E H 1.475257 0.634101 0.723601 0.086 Uiso 1 1 calc R U . . .
C16E C 1.42938(9) 0.66448(14) 0.74617(8) 0.0608(9) Uani 1 1 d D U . . .
H16E H 1.429938 0.644076 0.763936 0.073 Uiso 1 1 calc R U . . .
N21E N 1.34550(8) 0.76271(8) 0.74316(6) 0.0479(5) Uani 1 1 d D U . . .
N22E N 1.31890(9) 0.79656(9) 0.73562(6) 0.0539(6) Uani 1 1 d D U . . .
C23E C 1.32785(14) 0.81658(13) 0.70744(9) 0.0687(10) Uani 1 1 d D U . . .
H23E H 1.313694 0.841322 0.697273 0.082 Uiso 1 1 calc R U . . .
C24E C 1.36021(13) 0.79547(13) 0.69627(8) 0.0659(9) Uani 1 1 d D U . . .
H24E H 1.373019 0.802051 0.676970 0.079 Uiso 1 1 calc R U . . .
C25E C 1.37084(10) 0.76193(11) 0.71912(7) 0.0545(7) Uani 1 1 d D U . . .
C26E C 1.29073(10) 0.81141(10) 0.75840(8) 0.0528(7) Uani 1 1 d . U . . .
H26I H 1.280234 0.785393 0.769741 0.063 Uiso 1 1 calc R U . . .
H26J H 1.266867 0.826259 0.745996 0.063 Uiso 1 1 calc R U . . .
N31E N 1.19210(8) 1.03390(8) 0.92550(6) 0.0459(5) Uani 1 1 d D U . . .
C32E C 1.20150(9) 1.00101(10) 0.94726(7) 0.0453(6) Uani 1 1 d D U . . .
C33E C 1.18381(10) 0.99796(11) 0.97695(8) 0.0534(7) Uani 1 1 d D U . . .
H33E H 1.189968 0.973613 0.991382 0.064 Uiso 1 1 calc R U . . .
C34E C 1.15743(10) 1.03073(12) 0.98485(8) 0.0586(8) Uani 1 1 d D U . . .
H34E H 1.145693 1.030067 1.005199 0.070 Uiso 1 1 calc R U . . .
C35E C 1.14822(12) 1.06481(13) 0.96263(9) 0.0638(9) Uani 1 1 d D U . . .
H35E H 1.129771 1.087742 0.967456 0.077 Uiso 1 1 calc R U . . .
C36E C 1.16592(11) 1.06523(12) 0.93358(9) 0.0588(8) Uani 1 1 d D U . . .
H36E H 1.159292 1.088819 0.918549 0.071 Uiso 1 1 calc R U . . .
N41E N 1.25130(7) 0.97578(8) 0.91165(6) 0.0426(5) Uani 1 1 d D U . . .
N42E N 1.28008(8) 0.94316(8) 0.91168(7) 0.0493(6) Uani 1 1 d D U . . .
C43E C 1.27882(12) 0.91654(11) 0.93858(8) 0.0601(8) Uani 1 1 d D U . . .
H43E H 1.295779 0.891407 0.943923 0.072 Uiso 1 1 calc R U . . .
C44E C 1.24894(12) 0.93243(11) 0.95638(8) 0.0599(8) Uani 1 1 d D U . . .
H44E H 1.240944 0.920904 0.976425 0.072 Uiso 1 1 calc R U . . .
C45E C 1.23246(9) 0.96944(10) 0.93887(7) 0.0456(6) Uani 1 1 d D U . . .
C46E C 1.30485(9) 0.93468(10) 0.88508(7) 0.0463(6) Uani 1 1 d . U . . .
H46I H 1.331817 0.922446 0.894251 0.056 Uiso 1 1 calc R U . . .
H46J H 1.310139 0.963076 0.874102 0.056 Uiso 1 1 calc R U . . .
C51E C 1.31127(9) 0.84360(9) 0.78413(8) 0.0465(6) Uani 1 1 d D U . . .
C52E C 1.35123(10) 0.85776(10) 0.78262(8) 0.0488(6) Uani 1 1 d D U . . .
H52E H 1.366683 0.846772 0.765852 0.059 Uiso 1 1 calc R U . . .
C53E C 1.36922(9) 0.88826(10) 0.80564(8) 0.0488(6) Uani 1 1 d D U . . .
H53E H 1.396468 0.898525 0.803835 0.059 Uiso 1 1 calc R U . . .
C54E C 1.34812(9) 0.90357(9) 0.83078(8) 0.0463(6) Uani 1 1 d D U . . .
H54E H 1.360864 0.924147 0.846251 0.056 Uiso 1 1 calc R U . . .
C55E C 1.30735(8) 0.88874(9) 0.83369(7) 0.0424(6) Uani 1 1 d D U . . .
C56E C 1.28832(9) 0.85876(9) 0.80969(8) 0.0453(6) Uani 1 1 d D U . . .
C61E C 1.24694(10) 0.84452(10) 0.81239(9) 0.0538(7) Uani 1 1 d D U . . .
H61E H 1.233637 0.825246 0.796231 0.065 Uiso 1 1 calc R U . . .
C62E C 1.22645(10) 0.85842(11) 0.83799(10) 0.0601(8) Uani 1 1 d D U . . .
H62E H 1.199154 0.848307 0.839823 0.072 Uiso 1 1 calc R U . . .
C63E C 1.24552(10) 0.88764(10) 0.86170(9) 0.0537(7) Uani 1 1 d D U . . .
H63E H 1.230812 0.897054 0.879387 0.064 Uiso 1 1 calc R U . . .
C64E C 1.28495(9) 0.90287(9) 0.85985(8) 0.0458(6) Uani 1 1 d D U . . .
N11F N 1.12686(7) 0.45564(8) 0.89548(6) 0.0449(5) Uani 1 1 d D U . . .
C12F C 1.11283(9) 0.45413(9) 0.92542(7) 0.0466(6) Uani 1 1 d D U . . .
C13F C 1.12684(11) 0.42321(10) 0.94932(9) 0.0575(8) Uani 1 1 d D U . . .
H13F H 1.116222 0.422914 0.970131 0.069 Uiso 1 1 calc R U . . .
C14F C 1.15613(12) 0.39333(11) 0.94224(10) 0.0667(9) Uani 1 1 d D U . . .
H14F H 1.166499 0.372254 0.958300 0.080 Uiso 1 1 calc R U . . .
C15F C 1.17066(11) 0.39387(10) 0.91152(10) 0.0611(8) Uani 1 1 d D U . . .
H15F H 1.190704 0.373002 0.906030 0.073 Uiso 1 1 calc R U . . .
C16F C 1.15519(9) 0.42568(9) 0.88898(9) 0.0516(7) Uani 1 1 d D U . . .
H16F H 1.165196 0.426199 0.867932 0.062 Uiso 1 1 calc R U . . .
N21F N 1.07275(7) 0.51881(8) 0.90815(6) 0.0431(5) Uani 1 1 d D U . . .
N22F N 1.04158(8) 0.54261(8) 0.91878(7) 0.0507(6) Uani 1 1 d D U . . .
C23F C 1.03172(12) 0.52670(12) 0.94827(9) 0.0621(8) Uani 1 1 d D U . . .
H23F H 1.011096 0.538271 0.960735 0.074 Uiso 1 1 calc R U . . .
C24F C 1.05643(12) 0.49160(12) 0.95667(9) 0.0602(8) Uani 1 1 d D U . . .
H24F H 1.056579 0.473621 0.975781 0.072 Uiso 1 1 calc R U . . .
C25F C 1.08172(10) 0.48749(9) 0.93113(7) 0.0470(6) Uani 1 1 d D U . . .
C26F C 1.02534(9) 0.58253(10) 0.90243(8) 0.0484(6) Uani 1 1 d . U . . .
H26K H 0.996012 0.585962 0.906343 0.058 Uiso 1 1 calc R U . . .
H26L H 1.026478 0.579285 0.878420 0.058 Uiso 1 1 calc R U . . .
N31F N 0.96308(7) 0.90284(7) 0.94950(6) 0.0424(5) Uani 1 1 d D U . . .
C32F C 0.97756(8) 0.91632(9) 0.92127(7) 0.0408(5) Uani 1 1 d D U . . .
C33F C 0.96569(9) 0.95638(10) 0.90613(8) 0.0483(6) Uani 1 1 d D U . . .
H33F H 0.976153 0.964840 0.886176 0.058 Uiso 1 1 calc R U . . .
C34F C 0.93868(10) 0.98350(10) 0.92041(8) 0.0520(7) Uani 1 1 d D U . . .
H34F H 0.929589 1.010554 0.910183 0.062 Uiso 1 1 calc R U . . .
C35F C 0.92485(9) 0.97058(10) 0.95021(9) 0.0531(7) Uani 1 1 d D U . . .
H35F H 0.907069 0.989212 0.961112 0.064 Uiso 1 1 calc R U . . .
C36F C 0.93759(9) 0.93001(10) 0.96358(8) 0.0489(7) Uani 1 1 d D U . . .
H36F H 0.927763 0.921074 0.983678 0.059 Uiso 1 1 calc R U . . .
N41F N 1.01869(7) 0.84957(7) 0.92498(6) 0.0396(5) Uani 1 1 d D U . . .
N42F N 1.04643(7) 0.82993(8) 0.90736(6) 0.0423(5) Uani 1 1 d D U . . .
C43F C 1.05252(9) 0.85297(10) 0.88020(7) 0.0468(6) Uani 1 1 d D U . . .
H43F H 1.070700 0.845229 0.864354 0.056 Uiso 1 1 calc R U . . .
C44F C 1.02742(9) 0.89017(10) 0.87948(7) 0.0466(6) Uani 1 1 d D U . . .
H44F H 1.024634 0.912984 0.863368 0.056 Uiso 1 1 calc R U . . .
C45F C 1.00702(8) 0.88637(9) 0.90810(7) 0.0404(5) Uani 1 1 d D U . . .
C46F C 1.06600(9) 0.78766(9) 0.91737(8) 0.0442(6) Uani 1 1 d . U . . .
H46K H 1.068152 0.785441 0.941677 0.053 Uiso 1 1 calc R U . . .
H46L H 1.094376 0.787376 0.910698 0.053 Uiso 1 1 calc R U . . .
C51F C 1.04884(9) 0.62419(9) 0.91418(7) 0.0444(6) Uani 1 1 d D U . . .
C52F C 1.08148(10) 0.62126(10) 0.93819(8) 0.0502(7) Uani 1 1 d D U . . .
H52F H 1.089109 0.593139 0.947371 0.060 Uiso 1 1 calc R U . . .
C53F C 1.10377(10) 0.65907(10) 0.94940(8) 0.0517(7) Uani 1 1 d D U . . .
H53F H 1.127008 0.656161 0.965327 0.062 Uiso 1 1 calc R U . . .
C54F C 1.09214(9) 0.70031(10) 0.93745(8) 0.0478(6) Uani 1 1 d D U . . .
H54F H 1.107360 0.725740 0.945230 0.057 Uiso 1 1 calc R U . . .
C55F C 1.05767(9) 0.70514(9) 0.91364(7) 0.0435(6) Uani 1 1 d D U . . .
C56F C 1.03575(9) 0.66632(9) 0.90135(7) 0.0421(6) Uani 1 1 d D U . . .
C61F C 1.00143(9) 0.67147(10) 0.87748(7) 0.0462(6) Uani 1 1 d D U . . .
H61F H 0.986921 0.645986 0.868921 0.055 Uiso 1 1 calc R U . . .
C62F C 0.98875(10) 0.71283(11) 0.86650(8) 0.0520(7) Uani 1 1 d D U . . .
H62F H 0.966061 0.715679 0.850054 0.062 Uiso 1 1 calc R U . . .
C63F C 1.00928(9) 0.75095(10) 0.87953(8) 0.0479(6) Uani 1 1 d D U . . .
H63F H 0.999798 0.779421 0.872250 0.057 Uiso 1 1 calc R U . . .
C64F C 1.04297(9) 0.74749(9) 0.90273(7) 0.0433(6) Uani 1 1 d D U . . .
B11 B 1.33051(12) 0.55106(13) 0.93430(11) 0.0592(9) Uani 1 1 d D U . . .
F12 F 1.35305(8) 0.55544(10) 0.96408(6) 0.0890(8) Uani 1 1 d D U . . .
F14 F 1.29955(6) 0.58286(7) 0.92893(6) 0.0677(5) Uani 1 1 d D U . . .
F13 F 1.35793(6) 0.55544(7) 0.90983(6) 0.0662(5) Uani 1 1 d D U . . .
F15 F 1.31292(8) 0.50930(8) 0.93232(8) 0.0906(8) Uani 1 1 d D U . . .
B21 B 1.3723(3) 0.8391(3) 0.9501(2) 0.139(4) Uani 0.6 1 d D U P A 2
F22 F 1.4071(2) 0.84501(16) 0.96829(14) 0.122(2) Uani 0.6 1 d D U P A 2
F23 F 1.3436(3) 0.8478(2) 0.97283(15) 0.168(3) Uani 0.6 1 d D U P A 2
F24 F 1.3680(3) 0.7943(2) 0.9419(2) 0.167(3) Uani 0.6 1 d D U P A 2
F25 F 1.35928(16) 0.85153(19) 0.92134(9) 0.112(2) Uani 0.6 1 d D U P A 2
B21A B 1.4134(5) 0.8790(5) 0.9416(4) 0.151(5) Uani 0.4 1 d D U P B 3
F22A F 1.3806(2) 0.9019(3) 0.94830(18) 0.110(3) Uani 0.4 1 d D U P B 3
F23A F 1.4187(4) 0.8848(5) 0.9108(2) 0.179(5) Uani 0.4 1 d D U P B 3
F24A F 1.4176(3) 0.8358(3) 0.9404(3) 0.155(4) Uani 0.4 1 d D U P B 3
F25A F 1.4469(5) 0.9124(7) 0.9483(6) 0.300(10) Uani 0.4 1 d D U P B 3
B31 B 1.07050(11) 0.41508(11) 1.04097(10) 0.0539(8) Uani 1 1 d D U . . .
F32 F 1.03150(8) 0.40694(9) 1.02565(9) 0.0994(9) Uani 1 1 d D U . . .
F33 F 1.07729(12) 0.45823(11) 1.04093(15) 0.169(2) Uani 1 1 d D U . . .
F34 F 1.10043(10) 0.39589(18) 1.02445(10) 0.1495(16) Uani 1 1 d D U . . .
F35 F 1.07192(14) 0.39447(15) 1.06861(10) 0.1512(16) Uani 1 1 d D U . . .
B41 B 1.13950(13) 0.76527(13) 0.84011(13) 0.0692(11) Uani 1 1 d D U . . .
F42 F 1.16451(13) 0.73305(14) 0.84931(14) 0.1596(17) Uani 1 1 d D U . . .
F43 F 1.16309(16) 0.77550(18) 0.81519(14) 0.188(2) Uani 1 1 d D U . . .
F44 F 1.13518(9) 0.80271(9) 0.85647(9) 0.1043(10) Uani 1 1 d D U . . .
F45 F 1.10263(10) 0.74969(11) 0.82588(11) 0.1317(14) Uani 1 1 d D U . . .
B51 B 1.5445(4) 0.5828(3) 0.8615(3) 0.103(3) Uani 0.5 1 d D U P C 1
F52 F 1.5788(2) 0.5850(2) 0.88364(18) 0.122(2) Uani 0.5 1 d D U P C 1
F53 F 1.56172(19) 0.5695(2) 0.83372(16) 0.1105(19) Uani 0.5 1 d D U P C 1
F54 F 1.5130(3) 0.5583(3) 0.86981(18) 0.112(2) Uani 0.5 1 d D U P C 1
F55 F 1.5303(2) 0.6255(2) 0.86000(17) 0.116(2) Uani 0.5 1 d D U P C 1
B51A B 1.5127(3) 0.5629(4) 0.8504(2) 0.083(3) Uani 0.5 1 d D U P D 2
F52A F 1.4792(2) 0.55413(19) 0.86755(13) 0.0906(15) Uani 0.5 1 d D U P D 2
F53A F 1.50021(13) 0.58229(14) 0.82090(10) 0.0661(10) Uani 0.5 1 d D U P D 2
F54A F 1.5393(4) 0.5859(5) 0.8706(3) 0.193(5) Uani 0.5 1 d D U P D 2
F55A F 1.5277(3) 0.5203(3) 0.84542(19) 0.156(3) Uani 0.5 1 d D U P D 2
B61 B 1.2064(4) 0.2768(4) 1.0127(3) 0.086(3) Uani 0.393(5) 1 d D U P E 1
F62 F 1.2081(3) 0.3157(2) 0.9969(2) 0.133(4) Uani 0.393(5) 1 d D U P E 1
F63 F 1.2105(2) 0.2424(2) 0.99189(18) 0.097(2) Uani 0.393(5) 1 d D U P E 1
F64 F 1.2364(3) 0.2712(3) 1.0391(2) 0.137(4) Uani 0.393(5) 1 d D U P E 1
F65 F 1.1692(3) 0.2746(3) 1.0255(2) 0.124(3) Uani 0.393(5) 1 d D U P E 1
B71 B 1.2126(4) 0.7516(4) 0.6665(4) 0.143(4) Uani 0.5 1 d D U P F 1
F72 F 1.1861(3) 0.7856(3) 0.6718(2) 0.167(4) Uani 0.5 1 d D U P F 1
F73 F 1.1947(2) 0.7132(2) 0.66849(18) 0.114(2) Uani 0.5 1 d D U P F 1
F74 F 1.2492(4) 0.7573(4) 0.6844(4) 0.203(7) Uani 0.5 1 d D U P F 1
F75 F 1.2228(5) 0.7568(5) 0.6334(4) 0.212(6) Uani 0.5 1 d D U P F 1
B71A B 1.2346(4) 0.7748(4) 0.6571(3) 0.090(4) Uani 0.3333 1 d D U P G 2
F72A F 1.2091(4) 0.8096(3) 0.6586(4) 0.141(5) Uani 0.3333 1 d D U P G 2
F73A F 1.2184(4) 0.7448(5) 0.6350(5) 0.206(9) Uani 0.3333 1 d D U P G 2
F74A F 1.2460(4) 0.7606(6) 0.6877(4) 0.140(6) Uani 0.3333 1 d D U P G 2
F75A F 1.2650(4) 0.7965(6) 0.6433(3) 0.170(6) Uani 0.3333 1 d D U P G 2
B91 B 1.5109(2) 0.8168(3) 0.75703(19) 0.112(2) Uani 1 1 d D U . . .
F92 F 1.52887(12) 0.81143(14) 0.78934(9) 0.1309(12) Uani 1 1 d D U . . .
F93 F 1.500000 0.77580(11) 0.750000 0.1063(14) Uani 1 2 d DS TU P . .
F94 F 1.46804(8) 0.84201(7) 0.75970(6) 0.0719(6) Uani 1 1 d . U . . .
C11G C 1.27466(16) 0.72241(17) 0.96531(13) 0.0566(12) Uani 0.640(5) 1 d D U P H
1
C12G C 1.2805(2) 0.76714(17) 0.95769(18) 0.0808(18) Uani 0.640(5) 1 d D U P H 1
C13G C 1.2518(3) 0.7881(2) 0.93694(16) 0.097(2) Uani 0.640(5) 1 d D U P H 1
H13G H 1.254630 0.819007 0.933163 0.117 Uiso 0.640(5) 1 calc R U P H 1
C14G C 1.2194(3) 0.7662(3) 0.92147(18) 0.113(3) Uani 0.640(5) 1 d D U P H 1
H14G H 1.201379 0.781152 0.905346 0.136 Uiso 0.640(5) 1 calc R U P H 1
C15G C 1.2115(2) 0.7214(3) 0.92870(19) 0.107(3) Uani 0.640(5) 1 d D U P H 1
H15G H 1.187733 0.706692 0.918592 0.128 Uiso 0.640(5) 1 calc R U P H 1
C16G C 1.24042(19) 0.6987(2) 0.95167(19) 0.084(2) Uani 0.640(5) 1 d D U P H 1
H16G H 1.236349 0.668595 0.957383 0.101 Uiso 0.640(5) 1 calc R U P H 1
C31G C 1.3202(3) 0.7887(3) 0.9792(3) 0.122(3) Uani 0.640(5) 1 d D U P H 1
H31A H 1.335486 0.765351 0.992009 0.183 Uiso 0.640(5) 1 calc R U P H 1
H31B H 1.338291 0.802631 0.964442 0.183 Uiso 0.640(5) 1 calc R U P H 1
H31C H 1.310937 0.811034 0.994234 0.183 Uiso 0.640(5) 1 calc R U P H 1
C21G C 1.3047(3) 0.6964(3) 0.98967(16) 0.103(3) Uani 0.640(5) 1 d D U P H 1
O22G O 1.34134(19) 0.7050(2) 1.00537(17) 0.120(2) Uani 0.640(5) 1 d D U P H 1
C23G C 1.2859(4) 0.6497(4) 0.9941(3) 0.166(5) Uani 0.640(5) 1 d D U P H 1
H23G H 1.258915 0.647785 0.981247 0.249 Uiso 0.640(5) 1 calc R U P H 1
H23H H 1.304350 0.627068 0.986531 0.249 Uiso 0.640(5) 1 calc R U P H 1
H23I H 1.282733 0.644820 1.017465 0.249 Uiso 0.640(5) 1 calc R U P H 1
C11H C 1.0999(2) 0.3060(2) 0.92139(16) 0.0530(13) Uani 0.6396 1 d D U P I 1
C12H C 1.06809(17) 0.33317(19) 0.90621(15) 0.0549(12) Uani 0.6396 1 d D U P I 1
C13H C 1.04323(18) 0.3572(2) 0.92650(16) 0.0647(13) Uani 0.6396 1 d D U P I 1
H13H H 1.021834 0.375899 0.916829 0.078 Uiso 0.6396 1 calc R U P I 1
C14H C 1.04995(19) 0.3536(2) 0.95978(15) 0.0678(14) Uani 0.6396 1 d D U P I 1
H14H H 1.032396 0.369199 0.972985 0.081 Uiso 0.6396 1 calc R U P I 1
C15H C 1.0823(2) 0.3273(2) 0.97542(16) 0.0689(15) Uani 0.6396 1 d D U P I 1
H15H H 1.086746 0.325814 0.998752 0.083 Uiso 0.6396 1 calc R U P I 1
C16H C 1.1073(2) 0.3038(3) 0.95596(18) 0.0611(17) Uani 0.6396 1 d D U P I 1
H16H H 1.129379 0.286266 0.965954 0.073 Uiso 0.6396 1 calc R U P I 1
C31H C 1.06082(19) 0.3384(2) 0.86976(16) 0.0672(14) Uani 0.6396 1 d D U P I 1
H31D H 1.037507 0.358512 0.864275 0.101 Uiso 0.6396 1 calc R U P I 1
H31E H 1.085613 0.350663 0.861462 0.101 Uiso 0.6396 1 calc R U P I 1
H31F H 1.054569 0.309402 0.859604 0.101 Uiso 0.6396 1 calc R U P I 1
C21H C 1.12623(16) 0.27843(17) 0.90112(14) 0.0561(11) Uani 0.6396 1 d D U P I 1
O22H O 1.11082(15) 0.26096(15) 0.87598(11) 0.0689(11) Uani 0.6396 1 d D U P I 1
C23H C 1.1719(2) 0.2701(3) 0.91455(18) 0.0590(14) Uani 0.6396 1 d D U P I 1
H23J H 1.178526 0.287000 0.934894 0.089 Uiso 0.6396 1 calc R U P I 1
H23K H 1.176069 0.238399 0.919091 0.089 Uiso 0.6396 1 calc R U P I 1
H23L H 1.190033 0.279558 0.898126 0.089 Uiso 0.6396 1 calc R U P I 1
C11I C 1.1121(4) 0.2975(5) 0.9321(3) 0.078(3) Uani 0.3604 1 d D U P J 2
C12I C 1.1521(4) 0.2819(3) 0.9345(3) 0.084(3) Uani 0.3604 1 d D U P J 2
C13I C 1.1749(4) 0.2807(4) 0.9650(3) 0.099(3) Uani 0.3604 1 d D U P J 2
H13I H 1.203352 0.272997 0.966514 0.119 Uiso 0.3604 1 calc R U P J 2
C14I C 1.1572(4) 0.2903(4) 0.9926(3) 0.092(3) Uani 0.3604 1 d D U P J 2
H14I H 1.173185 0.288071 1.013360 0.110 Uiso 0.3604 1 calc R U P J 2
C15I C 1.1170(4) 0.3030(4) 0.9914(3) 0.075(3) Uani 0.3604 1 d D U P J 2
H15I H 1.104928 0.309071 1.011175 0.090 Uiso 0.3604 1 calc R U P J 2
C16I C 1.0944(4) 0.3069(7) 0.9620(3) 0.074(3) Uani 0.3604 1 d D U P J 2
H16I H 1.066396 0.316106 0.961053 0.089 Uiso 0.3604 1 calc R U P J 2
C31I C 1.1671(8) 0.2702(9) 0.9001(4) 0.133(8) Uani 0.3604 1 d D U P J 2
H31G H 1.195592 0.259313 0.903266 0.200 Uiso 0.3604 1 calc R U P J 2
H31H H 1.149214 0.247120 0.889411 0.200 Uiso 0.3604 1 calc R U P J 2
H31I H 1.165778 0.296729 0.886237 0.200 Uiso 0.3604 1 calc R U P J 2
C21I C 1.0841(5) 0.3091(6) 0.9014(4) 0.124(5) Uani 0.3604 1 d D U P J 2
O22I O 1.0880(5) 0.2913(6) 0.8752(3) 0.163(6) Uani 0.3604 1 d D U P J 2
C23I C 1.0454(7) 0.3408(8) 0.9045(7) 0.183(9) Uani 0.3604 1 d D U P J 2
H23M H 1.046676 0.352530 0.926991 0.274 Uiso 0.3604 1 calc R U P J 2
H23N H 1.046056 0.365482 0.888940 0.274 Uiso 0.3604 1 calc R U P J 2
H23O H 1.019825 0.323973 0.899546 0.274 Uiso 0.3604 1 calc R U P J 2
C11J C 1.2986(2) 0.4023(2) 0.9017(2) 0.084(2) Uani 0.585(4) 1 d D U P K 1
C12J C 1.2765(2) 0.3630(2) 0.89490(19) 0.0807(19) Uani 0.585(4) 1 d D U P K 1
C13J C 1.2823(3) 0.3302(3) 0.9193(2) 0.099(3) Uani 0.585(4) 1 d D U P K 1
H13J H 1.266176 0.303964 0.917025 0.119 Uiso 0.585(4) 1 calc R U P K 1
C14J C 1.3107(2) 0.3351(3) 0.9465(2) 0.087(2) Uani 0.585(4) 1 d D U P K 1
H14J H 1.313615 0.311946 0.962377 0.104 Uiso 0.585(4) 1 calc R U P K 1
C15J C 1.3362(2) 0.3743(2) 0.95172(17) 0.0720(17) Uani 0.585(4) 1 d D U P K 1
H15J H 1.356194 0.377885 0.970181 0.086 Uiso 0.585(4) 1 calc R U P K 1
C16J C 1.32897(16) 0.40533(17) 0.92778(13) 0.0499(12) Uani 0.585(4) 1 d D U P K
1
H16J H 1.345973 0.430987 0.929092 0.060 Uiso 0.585(4) 1 calc R U P K 1
C31J C 1.2461(3) 0.3577(3) 0.8627(2) 0.094(2) Uani 0.585(4) 1 d D U P K 1
H31J H 1.233556 0.328170 0.862267 0.141 Uiso 0.585(4) 1 calc R U P K 1
H31K H 1.224446 0.380307 0.862304 0.141 Uiso 0.585(4) 1 calc R U P K 1
H31L H 1.261386 0.361361 0.843400 0.141 Uiso 0.585(4) 1 calc R U P K 1
C21J C 1.2925(3) 0.4423(3) 0.8779(2) 0.092(2) Uani 0.585(4) 1 d D U P K 1
O22J O 1.25719(14) 0.45198(17) 0.87080(12) 0.0703(13) Uani 0.585(4) 1 d D U P K
1
C23J C 1.3301(2) 0.4747(3) 0.8628(2) 0.108(3) Uani 0.585(4) 1 d D U P K 1
H23P H 1.357416 0.462884 0.870562 0.162 Uiso 0.585(4) 1 calc R U P K 1
H23Q H 1.326378 0.474304 0.838717 0.162 Uiso 0.585(4) 1 calc R U P K 1
H23R H 1.327745 0.505164 0.870689 0.162 Uiso 0.585(4) 1 calc R U P K 1
O16 O 1.2270(3) 0.3908(3) 0.8343(4) 0.152(5) Uani 0.415(4) 1 d . U P K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3538 0.9121 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0167 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Co1 N21A 76.98(8) . . ?
N11A Co1 N31D 172.51(9) . . ?
N11A Co1 N41D 99.71(10) . . ?
N11A Co1 N11E 95.42(9) . . ?
N11A Co1 N21E 91.06(10) . . ?
N21A Co1 N11E 171.92(9) . . ?
N31D Co1 N21A 96.75(9) . . ?
N31D Co1 N41D 76.58(10) . . ?
N31D Co1 N11E 91.01(9) . . ?
N31D Co1 N21E 94.18(10) . . ?
N41D Co1 N21A 95.33(9) . . ?
N41D Co1 N11E 88.60(10) . . ?
N21E Co1 N21A 100.72(10) . . ?
N21E Co1 N41D 162.36(9) . . ?
N21E Co1 N11E 76.42(11) . . ?
N41A Co2 N31A 76.64(9) . . ?
N41A Co2 N21B 102.91(8) . . ?
N41A Co2 N21F 161.29(9) . . ?
N11B Co2 N31A 94.88(9) . . ?
N11B Co2 N41A 92.93(9) . . ?
N11B Co2 N21B 76.79(9) . . ?
N11B Co2 N11F 173.43(9) . . ?
N11B Co2 N21F 99.05(9) . . ?
N21B Co2 N31A 171.66(9) . . ?
N11F Co2 N31A 90.61(9) . . ?
N11F Co2 N41A 91.84(10) . . ?
N11F Co2 N21B 97.73(9) . . ?
N11F Co2 N21F 77.51(10) . . ?
N21F Co2 N31A 88.01(9) . . ?
N21F Co2 N21B 93.83(9) . . ?
N31B Co3 N41E 171.23(9) . 7_767 ?
N41B Co3 N31B 76.10(10) . . ?
N41B Co3 N11C 91.02(10) . . ?
N41B Co3 N31E 90.86(10) . 7_767 ?
N41B Co3 N41E 101.09(9) . 7_767 ?
N11C Co3 N31B 93.28(9) . . ?
N11C Co3 N41E 95.08(9) . 7_767 ?
N21C Co3 N31B 89.74(10) . . ?
N21C Co3 N41B 161.21(9) . . ?
N21C Co3 N11C 77.32(9) . . ?
N21C Co3 N31E 102.71(10) . 7_767 ?
N21C Co3 N41E 94.66(9) . 7_767 ?
N31E Co3 N31B 94.60(9) 7_767 . ?
N31E Co3 N11C 172.12(9) 7_767 . ?
N31E Co3 N41E 77.05(9) 7_767 7_767 ?
N41C Co4 N31C 75.60(9) . . ?
N41C Co4 N11D 166.97(9) . . ?
N41C Co4 N21D 99.54(9) . . ?
N41C Co4 N31F 89.76(9) . 7_767 ?
N41C Co4 N41F 105.24(9) . 7_767 ?
N11D Co4 N31C 91.66(10) . . ?
N11D Co4 N21D 77.40(10) . . ?
N11D Co4 N31F 93.98(10) . 7_767 ?
N11D Co4 N41F 87.78(9) . 7_767 ?
N21D Co4 N31C 90.00(9) . . ?
N21D Co4 N31F 170.49(10) . 7_767 ?
N21D Co4 N41F 99.01(9) . 7_767 ?
N31F Co4 N31C 94.30(9) 7_767 . ?
N31F Co4 N41F 76.39(8) 7_767 7_767 ?
N41F Co4 N31C 170.61(9) 7_767 . ?
C12A N11A Co1 115.89(18) . . ?
C12A N11A C16A 117.7(2) . . ?
C16A N11A Co1 126.4(2) . . ?
N11A C12A C13A 122.9(3) . . ?
N11A C12A C25A 115.8(2) . . ?
C13A C12A C25A 121.3(3) . . ?
C12A C13A H13A 120.8 . . ?
C14A C13A C12A 118.4(3) . . ?
C14A C13A H13A 120.8 . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.2(3) . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A C14A 118.7(3) . . ?
C16A C15A H15A 120.7 . . ?
N11A C16A C15A 123.1(3) . . ?
N11A C16A H16A 118.5 . . ?
C15A C16A H16A 118.5 . . ?
N22A N21A Co1 142.21(18) . . ?
C25A N21A Co1 112.49(17) . . ?
C25A N21A N22A 105.2(2) . . ?
N21A N22A C26A 123.3(2) . . ?
C23A N22A N21A 110.8(2) . . ?
C23A N22A C26A 125.3(2) . . ?
N22A C23A H23A 126.1 . . ?
N22A C23A C24A 107.8(3) . . ?
C24A C23A H23A 126.1 . . ?
C23A C24A H24A 127.6 . . ?
C23A C24A C25A 104.9(3) . . ?
C25A C24A H24A 127.6 . . ?
N21A C25A C12A 118.4(2) . . ?
N21A C25A C24A 111.2(2) . . ?
C24A C25A C12A 130.3(3) . . ?
N22A C26A H26A 109.2 . . ?
N22A C26A H26B 109.2 . . ?
N22A C26A C51A 112.2(2) . . ?
H26A C26A H26B 107.9 . . ?
C51A C26A H26A 109.2 . . ?
C51A C26A H26B 109.2 . . ?
C32A N31A Co2 114.68(18) . . ?
C36A N31A Co2 128.1(2) . . ?
C36A N31A C32A 117.2(2) . . ?
N31A C32A C33A 122.7(3) . . ?
N31A C32A C45A 114.9(2) . . ?
C33A C32A C45A 122.3(3) . . ?
C32A C33A H33A 120.8 . . ?
C32A C33A C34A 118.5(3) . . ?
C34A C33A H33A 120.8 . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A C33A 119.7(3) . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A H35A 120.9 . . ?
C34A C35A C36A 118.1(3) . . ?
C36A C35A H35A 120.9 . . ?
N31A C36A C35A 123.7(3) . . ?
N31A C36A H36A 118.2 . . ?
C35A C36A H36A 118.2 . . ?
N42A N41A Co2 140.17(18) . . ?
C45A N41A Co2 114.46(18) . . ?
C45A N41A N42A 105.0(2) . . ?
N41A N42A C46A 120.4(2) . . ?
C43A N42A N41A 111.3(2) . . ?
C43A N42A C46A 128.3(2) . . ?
N42A C43A H43A 125.8 . . ?
N42A C43A C44A 108.4(3) . . ?
C44A C43A H43A 125.8 . . ?
C43A C44A H44A 127.9 . . ?
C43A C44A C45A 104.1(3) . . ?
C45A C44A H44A 127.9 . . ?
N41A C45A C32A 119.2(2) . . ?
N41A C45A C44A 111.2(3) . . ?
C44A C45A C32A 129.6(3) . . ?
N42A C46A H46A 108.6 . . ?
N42A C46A H46B 108.6 . . ?
N42A C46A C64A 114.7(2) . . ?
H46A C46A H46B 107.6 . . ?
C64A C46A H46A 108.6 . . ?
C64A C46A H46B 108.6 . . ?
C52A C51A C26A 121.2(3) . . ?
C52A C51A C56A 119.9(3) . . ?
C56A C51A C26A 118.9(2) . . ?
C51A C52A H52A 119.0 . . ?
C51A C52A C53A 121.9(3) . . ?
C53A C52A H52A 119.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.1(3) . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 119.6 . . ?
C53A C54A C55A 120.7(3) . . ?
C55A C54A H54A 119.6 . . ?
C54A C55A C56A 119.1(2) . . ?
C54A C55A C64A 121.9(3) . . ?
C56A C55A C64A 119.0(2) . . ?
C55A C56A C51A 118.3(3) . . ?
C61A C56A C51A 122.6(3) . . ?
C61A C56A C55A 119.1(2) . . ?
C56A C61A H61A 119.8 . . ?
C62A C61A C56A 120.3(3) . . ?
C62A C61A H61A 119.8 . . ?
C61A C62A H62A 119.6 . . ?
C61A C62A C63A 120.8(3) . . ?
C63A C62A H62A 119.6 . . ?
C62A C63A H63A 119.7 . . ?
C64A C63A C62A 120.5(3) . . ?
C64A C63A H63A 119.7 . . ?
C55A C64A C46A 117.3(2) . . ?
C63A C64A C46A 122.4(2) . . ?
C63A C64A C55A 120.2(3) . . ?
C12B N11B Co2 115.89(19) . . ?
C12B N11B C16B 118.1(3) . . ?
C16B N11B Co2 125.8(2) . . ?
N11B C12B C13B 122.4(3) . . ?
N11B C12B C25B 115.8(2) . . ?
C13B C12B C25B 121.8(3) . . ?
C12B C13B H13B 120.7 . . ?
C14B C13B C12B 118.6(3) . . ?
C14B C13B H13B 120.7 . . ?
C13B C14B H14B 120.3 . . ?
C13B C14B C15B 119.4(3) . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B H15B 120.7 . . ?
C16B C15B C14B 118.6(3) . . ?
C16B C15B H15B 120.7 . . ?
N11B C16B C15B 122.9(3) . . ?
N11B C16B H16B 118.5 . . ?
C15B C16B H16B 118.5 . . ?
N22B N21B Co2 141.97(17) . . ?
C25B N21B Co2 112.79(18) . . ?
C25B N21B N22B 105.2(2) . . ?
N21B N22B C26B 122.7(2) . . ?
C23B N22B N21B 110.2(2) . . ?
C23B N22B C26B 126.5(2) . . ?
N22B C23B H23B 125.9 . . ?
N22B C23B C24B 108.3(3) . . ?
C24B C23B H23B 125.9 . . ?
C23B C24B H24B 127.4 . . ?
C23B C24B C25B 105.3(3) . . ?
C25B C24B H24B 127.4 . . ?
N21B C25B C12B 118.0(2) . . ?
N21B C25B C24B 111.1(3) . . ?
C24B C25B C12B 130.8(3) . . ?
N22B C26B H26C 109.2 . . ?
N22B C26B H26D 109.2 . . ?
N22B C26B C51B 112.1(2) . . ?
H26C C26B H26D 107.9 . . ?
C51B C26B H26C 109.2 . . ?
C51B C26B H26D 109.2 . . ?
C32B N31B Co3 115.15(19) . . ?
C36B N31B Co3 127.0(2) . . ?
C36B N31B C32B 117.8(3) . . ?
N31B C32B C33B 122.0(3) . . ?
N31B C32B C45B 115.1(3) . . ?
C33B C32B C45B 122.9(3) . . ?
C32B C33B H33B 120.6 . . ?
C34B C33B C32B 118.9(3) . . ?
C34B C33B H33B 120.6 . . ?
C33B C34B H34B 120.3 . . ?
C35B C34B C33B 119.4(3) . . ?
C35B C34B H34B 120.3 . . ?
C34B C35B H35B 120.6 . . ?
C36B C35B C34B 118.9(3) . . ?
C36B C35B H35B 120.6 . . ?
N31B C36B C35B 123.2(3) . . ?
N31B C36B H36B 118.4 . . ?
C35B C36B H36B 118.4 . . ?
N42B N41B Co3 138.27(19) . . ?
C45B N41B Co3 115.0(2) . . ?
C45B N41B N42B 105.8(3) . . ?
N41B N42B C46B 120.7(3) . . ?
C43B N42B N41B 111.0(3) . . ?
C43B N42B C46B 127.2(3) . . ?
N42B C43B H43B 126.0 . . ?
N42B C43B C44B 108.0(3) . . ?
C44B C43B H43B 126.0 . . ?
C43B C44B H44B 127.9 . . ?
C43B C44B C45B 104.3(3) . . ?
C45B C44B H44B 127.9 . . ?
N41B C45B C32B 118.1(3) . . ?
N41B C45B C44B 110.9(3) . . ?
C44B C45B C32B 131.0(3) . . ?
N42B C46B H46C 109.1 . . ?
N42B C46B H46D 109.1 . . ?
N42B C46B C64B 112.3(3) . . ?
H46C C46B H46D 107.9 . . ?
C64B C46B H46C 109.1 . . ?
C64B C46B H46D 109.1 . . ?
C52B C51B C26B 121.6(3) . . ?
C52B C51B C56B 119.1(3) . . ?
C56B C51B C26B 119.2(2) . . ?
C51B C52B H52B 119.1 . . ?
C51B C52B C53B 121.8(3) . . ?
C53B C52B H52B 119.1 . . ?
C52B C53B H53B 119.7 . . ?
C54B C53B C52B 120.5(3) . . ?
C54B C53B H53B 119.7 . . ?
C53B C54B H54B 119.9 . . ?
C53B C54B C55B 120.1(3) . . ?
C55B C54B H54B 119.9 . . ?
C54B C55B C56B 119.8(3) . . ?
C54B C55B C64B 121.7(3) . . ?
C64B C55B C56B 118.5(3) . . ?
C55B C56B C51B 118.5(3) . . ?
C61B C56B C51B 121.9(3) . . ?
C61B C56B C55B 119.6(3) . . ?
C56B C61B H61B 120.4 . . ?
C62B C61B C56B 119.2(3) . . ?
C62B C61B H61B 120.4 . . ?
C61B C62B H62B 119.0 . . ?
C61B C62B C63B 121.9(3) . . ?
C63B C62B H62B 119.0 . . ?
C62B C63B H63B 119.7 . . ?
C64B C63B C62B 120.6(3) . . ?
C64B C63B H63B 119.7 . . ?
C55B C64B C46B 117.4(3) . . ?
C63B C64B C46B 122.4(3) . . ?
C63B C64B C55B 120.1(3) . . ?
C12C N11C Co3 114.66(19) . . ?
C16C N11C Co3 126.5(2) . . ?
C16C N11C C12C 118.5(3) . . ?
N11C C12C C13C 121.5(3) . . ?
N11C C12C C25C 115.5(3) . . ?
C13C C12C C25C 122.9(3) . . ?
C12C C13C H13C 120.3 . . ?
C14C C13C C12C 119.4(3) . . ?
C14C C13C H13C 120.3 . . ?
C13C C14C H14C 120.4 . . ?
C15C C14C C13C 119.2(3) . . ?
C15C C14C H14C 120.4 . . ?
C14C C15C H15C 120.7 . . ?
C14C C15C C16C 118.7(3) . . ?
C16C C15C H15C 120.7 . . ?
N11C C16C C15C 122.7(3) . . ?
N11C C16C H16C 118.6 . . ?
C15C C16C H16C 118.6 . . ?
N22C N21C Co3 140.0(2) . . ?
N22C N21C C25C 104.8(2) . . ?
C25C N21C Co3 114.74(19) . . ?
N21C N22C C26C 121.0(3) . . ?
C23C N22C N21C 111.2(3) . . ?
C23C N22C C26C 127.6(3) . . ?
N22C C23C H23C 126.0 . . ?
N22C C23C C24C 108.0(3) . . ?
C24C C23C H23C 126.0 . . ?
C23C C24C H24C 127.8 . . ?
C23C C24C C25C 104.4(3) . . ?
C25C C24C H24C 127.8 . . ?
N21C C25C C12C 117.0(3) . . ?
N21C C25C C24C 111.5(3) . . ?
C24C C25C C12C 131.3(3) . . ?
N22C C26C H26E 109.2 . . ?
N22C C26C H26F 109.2 . . ?
N22C C26C C51C 112.0(3) . . ?
H26E C26C H26F 107.9 . . ?
C51C C26C H26E 109.2 . . ?
C51C C26C H26F 109.2 . . ?
C32C N31C Co4 115.89(19) . . ?
C32C N31C C36C 117.3(3) . . ?
C36C N31C Co4 126.7(2) . . ?
N31C C32C C33C 123.4(3) . . ?
N31C C32C C45C 114.9(2) . . ?
C33C C32C C45C 121.6(3) . . ?
C32C C33C H33C 121.0 . . ?
C32C C33C C34C 117.9(4) . . ?
C34C C33C H33C 121.0 . . ?
C33C C34C H34C 120.3 . . ?
C35C C34C C33C 119.3(3) . . ?
C35C C34C H34C 120.3 . . ?
C34C C35C H35C 120.2 . . ?
C34C C35C C36C 119.6(3) . . ?
C36C C35C H35C 120.2 . . ?
N31C C36C C35C 122.5(4) . . ?
N31C C36C H36C 118.8 . . ?
C35C C36C H36C 118.8 . . ?
N42C N41C Co4 139.36(18) . . ?
C45C N41C Co4 115.29(19) . . ?
C45C N41C N42C 104.9(2) . . ?
N41C N42C C46C 120.5(2) . . ?
C43C N42C N41C 111.7(2) . . ?
C43C N42C C46C 127.8(2) . . ?
N42C C43C H43C 126.1 . . ?
N42C C43C C44C 107.9(3) . . ?
C44C C43C H43C 126.1 . . ?
C43C C44C H44C 127.8 . . ?
C43C C44C C45C 104.4(2) . . ?
C45C C44C H44C 127.8 . . ?
N41C C45C C32C 117.6(3) . . ?
N41C C45C C44C 111.2(2) . . ?
C44C C45C C32C 131.1(3) . . ?
N42C C46C H46E 108.9 . . ?
N42C C46C H46F 108.9 . . ?
N42C C46C C64C 113.3(2) . . ?
H46E C46C H46F 107.7 . . ?
C64C C46C H46E 108.9 . . ?
C64C C46C H46F 108.9 . . ?
C52C C51C C26C 121.4(3) . . ?
C52C C51C C56C 120.3(3) . . ?
C56C C51C C26C 118.3(3) . . ?
C51C C52C H52C 119.4 . . ?
C51C C52C C53C 121.2(3) . . ?
C53C C52C H52C 119.4 . . ?
C52C C53C H53C 119.9 . . ?
C54C C53C C52C 120.1(3) . . ?
C54C C53C H53C 119.9 . . ?
C53C C54C H54C 119.5 . . ?
C53C C54C C55C 121.0(3) . . ?
C55C C54C H54C 119.5 . . ?
C56C C55C C54C 118.9(2) . . ?
C64C C55C C54C 122.0(2) . . ?
C64C C55C C56C 119.1(2) . . ?
C55C C56C C51C 118.4(2) . . ?
C61C C56C C51C 122.6(3) . . ?
C61C C56C C55C 118.9(3) . . ?
C56C C61C H61C 119.8 . . ?
C62C C61C C56C 120.4(3) . . ?
C62C C61C H61C 119.8 . . ?
C61C C62C H62C 119.7 . . ?
C61C C62C C63C 120.7(3) . . ?
C63C C62C H62C 119.7 . . ?
C62C C63C H63C 119.6 . . ?
C64C C63C C62C 120.8(3) . . ?
C64C C63C H63C 119.6 . . ?
C55C C64C C46C 117.4(2) . . ?
C63C C64C C46C 122.6(2) . . ?
C63C C64C C55C 120.0(2) . . ?
C12D N11D Co4 114.8(2) . . ?
C16D N11D Co4 126.6(2) . . ?
C16D N11D C12D 118.4(3) . . ?
N11D C12D C13D 122.3(3) . . ?
N11D C12D C25D 115.6(3) . . ?
C13D C12D C25D 122.1(3) . . ?
C12D C13D H13D 120.9 . . ?
C14D C13D C12D 118.2(4) . . ?
C14D C13D H13D 120.9 . . ?
C13D C14D H14D 120.1 . . ?
C15D C14D C13D 119.8(3) . . ?
C15D C14D H14D 120.1 . . ?
C14D C15D H15D 120.7 . . ?
C14D C15D C16D 118.6(4) . . ?
C16D C15D H15D 120.7 . . ?
N11D C16D C15D 122.8(4) . . ?
N11D C16D H16D 118.6 . . ?
C15D C16D H16D 118.6 . . ?
N22D N21D Co4 141.86(18) . . ?
N22D N21D C25D 105.0(2) . . ?
C25D N21D Co4 113.08(19) . . ?
N21D N22D C23D 111.8(2) . . ?
N21D N22D C26D 121.6(2) . . ?
C23D N22D C26D 126.5(3) . . ?
N22D C23D H23D 126.3 . . ?
N22D C23D C24D 107.4(3) . . ?
C24D C23D H23D 126.3 . . ?
C23D C24D H24D 127.4 . . ?
C23D C24D C25D 105.1(3) . . ?
C25D C24D H24D 127.4 . . ?
N21D C25D C12D 118.7(3) . . ?
N21D C25D C24D 110.6(3) . . ?
C24D C25D C12D 130.6(3) . . ?
N22D C26D H26G 108.7 . . ?
N22D C26D H26H 108.7 . . ?
N22D C26D C51D 114.2(2) . . ?
H26G C26D H26H 107.6 . . ?
C51D C26D H26G 108.7 . . ?
C51D C26D H26H 108.7 . . ?
C32D N31D Co1 116.4(2) . . ?
C36D N31D Co1 125.6(2) . . ?
C36D N31D C32D 118.0(3) . . ?
N31D C32D C33D 122.5(3) . . ?
N31D C32D C45D 114.4(2) . . ?
C33D C32D C45D 123.1(3) . . ?
C32D C33D H33D 120.7 . . ?
C32D C33D C34D 118.6(3) . . ?
C34D C33D H33D 120.7 . . ?
C33D C34D H34D 120.1 . . ?
C35D C34D C33D 119.8(3) . . ?
C35D C34D H34D 120.1 . . ?
C34D C35D H35D 120.8 . . ?
C34D C35D C36D 118.4(3) . . ?
C36D C35D H35D 120.8 . . ?
N31D C36D C35D 122.7(3) . . ?
N31D C36D H36D 118.6 . . ?
C35D C36D H36D 118.6 . . ?
N42D N41D Co1 139.9(2) . . ?
C45D N41D Co1 113.3(2) . . ?
C45D N41D N42D 105.8(3) . . ?
N41D N42D C46D 121.9(3) . . ?
C43D N42D N41D 110.8(3) . . ?
C43D N42D C46D 127.2(3) . . ?
N42D C43D H43D 125.9 . . ?
N42D C43D C44D 108.3(3) . . ?
C44D C43D H43D 125.9 . . ?
C43D C44D H44D 127.8 . . ?
C43D C44D C45D 104.4(3) . . ?
C45D C44D H44D 127.8 . . ?
N41D C45D C32D 118.9(3) . . ?
N41D C45D C44D 110.7(3) . . ?
C44D C45D C32D 130.4(3) . . ?
N42D C46D H46G 109.0 . . ?
N42D C46D H46H 109.0 . . ?
N42D C46D C64D 113.1(3) . . ?
H46G C46D H46H 107.8 . . ?
C64D C46D H46G 109.0 . . ?
C64D C46D H46H 109.0 . . ?
C52D C51D C26D 121.0(3) . . ?
C52D C51D C56D 120.3(3) . . ?
C56D C51D C26D 118.7(2) . . ?
C51D C52D H52D 120.0 . . ?
C51D C52D C53D 120.0(3) . . ?
C53D C52D H52D 120.0 . . ?
C52D C53D H53D 119.9 . . ?
C54D C53D C52D 120.3(3) . . ?
C54D C53D H53D 119.9 . . ?
C53D C54D H54D 119.0 . . ?
C53D C54D C55D 122.0(3) . . ?
C55D C54D H54D 119.0 . . ?
C56D C55D C54D 117.7(3) . . ?
C56D C55D C64D 120.0(3) . . ?
C64D C55D C54D 122.3(3) . . ?
C51D C56D C55D 119.6(2) . . ?
C51D C56D C61D 122.2(3) . . ?
C55D C56D C61D 118.1(3) . . ?
C56D C61D H61D 119.5 . . ?
C62D C61D C56D 121.0(3) . . ?
C62D C61D H61D 119.5 . . ?
C61D C62D H62D 119.9 . . ?
C61D C62D C63D 120.2(3) . . ?
C63D C62D H62D 119.9 . . ?
C62D C63D H63D 119.6 . . ?
C64D C63D C62D 120.8(3) . . ?
C64D C63D H63D 119.6 . . ?
C55D C64D C46D 119.1(3) . . ?
C63D C64D C46D 121.1(3) . . ?
C63D C64D C55D 119.8(3) . . ?
C12E N11E Co1 114.8(2) . . ?
C16E N11E Co1 126.4(2) . . ?
C16E N11E C12E 118.8(3) . . ?
N11E C12E C13E 121.5(4) . . ?
N11E C12E C25E 115.6(3) . . ?
C13E C12E C25E 122.8(3) . . ?
C12E C13E H13E 120.4 . . ?
C14E C13E C12E 119.2(4) . . ?
C14E C13E H13E 120.4 . . ?
C13E C14E H14E 120.1 . . ?
C15E C14E C13E 119.8(3) . . ?
C15E C14E H14E 120.1 . . ?
C14E C15E H15E 120.6 . . ?
C14E C15E C16E 118.8(4) . . ?
C16E C15E H15E 120.6 . . ?
N11E C16E C15E 122.0(4) . . ?
N11E C16E H16E 119.0 . . ?
C15E C16E H16E 119.0 . . ?
N22E N21E Co1 139.4(2) . . ?
C25E N21E Co1 114.6(2) . . ?
C25E N21E N22E 105.9(3) . . ?
N21E N22E C23E 109.9(3) . . ?
N21E N22E C26E 121.5(3) . . ?
C23E N22E C26E 127.9(3) . . ?
N22E C23E H23E 125.7 . . ?
C24E C23E N22E 108.6(4) . . ?
C24E C23E H23E 125.7 . . ?
C23E C24E H24E 127.3 . . ?
C23E C24E C25E 105.3(3) . . ?
C25E C24E H24E 127.3 . . ?
N21E C25E C12E 118.6(3) . . ?
N21E C25E C24E 110.3(3) . . ?
C24E C25E C12E 131.1(3) . . ?
N22E C26E H26I 109.2 . . ?
N22E C26E H26J 109.2 . . ?
N22E C26E C51E 112.1(3) . . ?
H26I C26E H26J 107.9 . . ?
C51E C26E H26I 109.2 . . ?
C51E C26E H26J 109.2 . . ?
C32E N31E Co3 115.12(19) . 7_767 ?
C36E N31E Co3 126.7(2) . 7_767 ?
C36E N31E C32E 117.7(3) . . ?
N31E C32E C33E 122.4(3) . . ?
N31E C32E C45E 116.3(3) . . ?
C33E C32E C45E 121.3(3) . . ?
C32E C33E H33E 120.6 . . ?
C34E C33E C32E 118.8(3) . . ?
C34E C33E H33E 120.6 . . ?
C33E C34E H34E 120.6 . . ?
C33E C34E C35E 118.7(3) . . ?
C35E C34E H34E 120.6 . . ?
C34E C35E H35E 120.3 . . ?
C36E C35E C34E 119.5(3) . . ?
C36E C35E H35E 120.3 . . ?
N31E C36E C35E 122.9(3) . . ?
N31E C36E H36E 118.6 . . ?
C35E C36E H36E 118.6 . . ?
N42E N41E Co3 142.23(19) . 7_767 ?
C45E N41E Co3 112.00(18) . 7_767 ?
C45E N41E N42E 105.7(2) . . ?
N41E N42E C43E 110.4(3) . . ?
N41E N42E C46E 124.6(2) . . ?
C43E N42E C46E 124.6(3) . . ?
N42E C43E H43E 126.1 . . ?
C44E C43E N42E 107.8(3) . . ?
C44E C43E H43E 126.1 . . ?
C43E C44E H44E 127.3 . . ?
C43E C44E C45E 105.4(3) . . ?
C45E C44E H44E 127.3 . . ?
N41E C45E C32E 119.4(2) . . ?
N41E C45E C44E 110.7(3) . . ?
C44E C45E C32E 129.8(3) . . ?
N42E C46E H46I 108.9 . . ?
N42E C46E H46J 108.9 . . ?
N42E C46E C64E 113.2(3) . . ?
H46I C46E H46J 107.7 . . ?
C64E C46E H46I 108.9 . . ?
C64E C46E H46J 108.9 . . ?
C52E C51E C26E 120.9(3) . . ?
C52E C51E C56E 120.3(3) . . ?
C56E C51E C26E 118.8(3) . . ?
C51E C52E H52E 119.8 . . ?
C51E C52E C53E 120.4(3) . . ?
C53E C52E H52E 119.8 . . ?
C52E C53E H53E 119.5 . . ?
C54E C53E C52E 121.1(3) . . ?
C54E C53E H53E 119.5 . . ?
C53E C54E H54E 119.9 . . ?
C53E C54E C55E 120.1(3) . . ?
C55E C54E H54E 119.9 . . ?
C54E C55E C56E 119.1(3) . . ?
C54E C55E C64E 121.8(3) . . ?
C64E C55E C56E 119.1(3) . . ?
C51E C56E C55E 119.0(3) . . ?
C51E C56E C61E 122.1(3) . . ?
C55E C56E C61E 118.9(3) . . ?
C56E C61E H61E 119.8 . . ?
C62E C61E C56E 120.4(3) . . ?
C62E C61E H61E 119.8 . . ?
C61E C62E H62E 119.8 . . ?
C61E C62E C63E 120.3(3) . . ?
C63E C62E H62E 119.8 . . ?
C62E C63E H63E 119.3 . . ?
C64E C63E C62E 121.4(3) . . ?
C64E C63E H63E 119.3 . . ?
C55E C64E C46E 119.2(3) . . ?
C63E C64E C46E 121.0(3) . . ?
C63E C64E C55E 119.8(3) . . ?
C12F N11F Co2 115.6(2) . . ?
C16F N11F Co2 126.9(2) . . ?
C16F N11F C12F 117.5(3) . . ?
N11F C12F C13F 122.7(3) . . ?
N11F C12F C25F 115.2(3) . . ?
C13F C12F C25F 122.1(3) . . ?
C12F C13F H13F 120.7 . . ?
C14F C13F C12F 118.7(3) . . ?
C14F C13F H13F 120.7 . . ?
C13F C14F H14F 120.2 . . ?
C13F C14F C15F 119.7(3) . . ?
C15F C14F H14F 120.2 . . ?
C14F C15F H15F 120.9 . . ?
C14F C15F C16F 118.3(3) . . ?
C16F C15F H15F 120.9 . . ?
N11F C16F C15F 123.1(3) . . ?
N11F C16F H16F 118.5 . . ?
C15F C16F H16F 118.5 . . ?
N22F N21F Co2 140.1(2) . . ?
C25F N21F Co2 112.78(19) . . ?
C25F N21F N22F 105.4(2) . . ?
N21F N22F C23F 110.4(3) . . ?
N21F N22F C26F 122.9(2) . . ?
C23F N22F C26F 126.2(3) . . ?
N22F C23F H23F 125.9 . . ?
C24F C23F N22F 108.1(3) . . ?
C24F C23F H23F 125.9 . . ?
C23F C24F H24F 127.4 . . ?
C23F C24F C25F 105.1(3) . . ?
C25F C24F H24F 127.4 . . ?
N21F C25F C12F 118.5(3) . . ?
N21F C25F C24F 110.9(3) . . ?
C24F C25F C12F 130.5(3) . . ?
N22F C26F H26K 109.0 . . ?
N22F C26F H26L 109.0 . . ?
N22F C26F C51F 113.1(3) . . ?
H26K C26F H26L 107.8 . . ?
C51F C26F H26K 109.0 . . ?
C51F C26F H26L 109.0 . . ?
C32F N31F Co4 115.21(17) . 7_767 ?
C36F N31F Co4 126.8(2) . 7_767 ?
C36F N31F C32F 117.9(2) . . ?
N31F C32F C33F 122.3(3) . . ?
N31F C32F C45F 115.3(2) . . ?
C33F C32F C45F 122.4(3) . . ?
C32F C33F H33F 120.4 . . ?
C34F C33F C32F 119.2(3) . . ?
C34F C33F H33F 120.4 . . ?
C33F C34F H34F 120.6 . . ?
C33F C34F C35F 118.8(3) . . ?
C35F C34F H34F 120.6 . . ?
C34F C35F H35F 120.7 . . ?
C36F C35F C34F 118.7(3) . . ?
C36F C35F H35F 120.7 . . ?
N31F C36F C35F 123.0(3) . . ?
N31F C36F H36F 118.5 . . ?
C35F C36F H36F 118.5 . . ?
N42F N41F Co4 141.34(18) . 7_767 ?
C45F N41F Co4 112.80(17) . 7_767 ?
C45F N41F N42F 105.0(2) . . ?
N41F N42F C46F 122.0(2) . . ?
C43F N42F N41F 112.2(2) . . ?
C43F N42F C46F 125.8(2) . . ?
N42F C43F H43F 126.3 . . ?
N42F C43F C44F 107.4(2) . . ?
C44F C43F H43F 126.3 . . ?
C43F C44F H44F 127.9 . . ?
C43F C44F C45F 104.1(3) . . ?
C45F C44F H44F 127.9 . . ?
N41F C45F C32F 119.0(2) . . ?
N41F C45F C44F 111.2(2) . . ?
C44F C45F C32F 129.8(3) . . ?
N42F C46F H46K 108.8 . . ?
N42F C46F H46L 108.8 . . ?
N42F C46F C64F 113.7(2) . . ?
H46K C46F H46L 107.7 . . ?
C64F C46F H46K 108.8 . . ?
C64F C46F H46L 108.8 . . ?
C52F C51F C26F 119.9(3) . . ?
C52F C51F C56F 120.1(3) . . ?
C56F C51F C26F 119.9(3) . . ?
C51F C52F H52F 119.4 . . ?
C51F C52F C53F 121.1(3) . . ?
C53F C52F H52F 119.4 . . ?
C52F C53F H53F 119.8 . . ?
C54F C53F C52F 120.3(3) . . ?
C54F C53F H53F 119.8 . . ?
C53F C54F H54F 119.8 . . ?
C53F C54F C55F 120.5(3) . . ?
C55F C54F H54F 119.8 . . ?
C54F C55F C56F 119.2(3) . . ?
C54F C55F C64F 121.8(3) . . ?
C64F C55F C56F 119.0(3) . . ?
C51F C56F C55F 118.7(3) . . ?
C61F C56F C51F 122.5(3) . . ?
C61F C56F C55F 118.8(3) . . ?
C56F C61F H61F 119.5 . . ?
C62F C61F C56F 120.9(3) . . ?
C62F C61F H61F 119.5 . . ?
C61F C62F H62F 119.9 . . ?
C61F C62F C63F 120.2(3) . . ?
C63F C62F H62F 119.9 . . ?
C62F C63F H63F 119.6 . . ?
C64F C63F C62F 120.8(3) . . ?
C64F C63F H63F 119.6 . . ?
C55F C64F C46F 117.3(2) . . ?
C63F C64F C46F 122.5(3) . . ?
C63F C64F C55F 120.2(3) . . ?
F12 B11 F14 112.9(4) . . ?
F12 B11 F13 107.5(3) . . ?
F12 B11 F15 108.8(3) . . ?
F14 B11 F13 108.9(3) . . ?
F15 B11 F14 109.2(3) . . ?
F15 B11 F13 109.4(3) . . ?
F22 B21 F23 101.3(7) . . ?
F22 B21 F24 109.3(7) . . ?
F24 B21 F23 106.4(9) . . ?
F25 B21 F22 132.6(11) . . ?
F25 B21 F23 112.0(7) . . ?
F25 B21 F24 92.8(7) . . ?
F22A B21A F25A 101.5(12) . . ?
F23A B21A F22A 108.6(12) . . ?
F23A B21A F24A 94.2(12) . . ?
F23A B21A F25A 85.2(12) . . ?
F24A B21A F22A 128.1(14) . . ?
F24A B21A F25A 127.0(15) . . ?
F33 B31 F32 108.8(3) . . ?
F33 B31 F34 106.8(4) . . ?
F34 B31 F32 111.8(4) . . ?
F35 B31 F32 105.1(3) . . ?
F35 B31 F33 119.1(5) . . ?
F35 B31 F34 105.4(4) . . ?
F42 B41 F43 90.0(4) . . ?
F42 B41 F44 126.0(5) . . ?
F42 B41 F45 111.4(4) . . ?
F44 B41 F43 106.2(4) . . ?
F44 B41 F45 112.0(4) . . ?
F45 B41 F43 107.3(5) . . ?
F52 B51 F53 100.6(8) . . ?
F54 B51 F52 117.0(11) . . ?
F54 B51 F53 115.9(9) . . ?
F54 B51 F55 105.6(9) . . ?
F55 B51 F52 103.5(8) . . ?
F55 B51 F53 113.9(10) . . ?
F52A B51A F55A 101.8(8) . . ?
F53A B51A F52A 110.5(7) . . ?
F53A B51A F55A 110.2(7) . . ?
F54A B51A F52A 106.3(9) . . ?
F54A B51A F53A 116.2(11) . . ?
F54A B51A F55A 110.8(10) . . ?
F62 B61 F63 110.9(9) . . ?
F62 B61 F64 114.7(10) . . ?
F62 B61 F65 107.9(10) . . ?
F63 B61 F64 106.7(9) . . ?
F63 B61 F65 110.5(9) . . ?
F65 B61 F64 106.0(9) . . ?
F72 B71 F75 106.1(11) . . ?
F73 B71 F72 111.1(11) . . ?
F73 B71 F74 117.2(11) . . ?
F73 B71 F75 107.7(12) . . ?
F74 B71 F72 110.9(11) . . ?
F74 B71 F75 102.9(13) . . ?
F72A B71A F73A 110.6(11) . . ?
F72A B71A F75A 97.1(12) . . ?
F73A B71A F75A 107.4(13) . . ?
F74A B71A F72A 108.7(13) . . ?
F74A B71A F73A 117.6(14) . . ?
F74A B71A F75A 113.5(11) . . ?
B91 B91 F92 149.7(15) 2_856 . ?
B91 B91 F93 70.8(3) 2_856 . ?
B91 B91 F94 95.4(10) 2_856 2_856 ?
B91 B91 F94 52.1(8) 2_856 . ?
F92 B91 F94 105.9(5) . . ?
F93 B91 F92 100.1(6) . . ?
F93 B91 F94 104.2(5) . . ?
F94 B91 F92 112.3(5) 2_856 . ?
F94 B91 F93 126.6(6) 2_856 . ?
F94 B91 F94 106.0(6) 2_856 . ?
B91 F93 B91 38.5(6) . 2_856 ?
B91 F94 B91 32.5(5) 2_856 . ?
C12G C11G C21G 122.8(6) . . ?
C16G C11G C12G 121.8(6) . . ?
C16G C11G C21G 115.3(6) . . ?
C11G C12G C31G 112.5(6) . . ?
C13G C12G C11G 119.3(6) . . ?
C13G C12G C31G 127.8(6) . . ?
C12G C13G H13G 119.3 . . ?
C14G C13G C12G 121.4(7) . . ?
C14G C13G H13G 119.3 . . ?
C13G C14G H14G 119.3 . . ?
C13G C14G C15G 121.5(7) . . ?
C15G C14G H14G 119.3 . . ?
C14G C15G H15G 120.9 . . ?
C14G C15G C16G 118.3(7) . . ?
C16G C15G H15G 120.9 . . ?
C11G C16G C15G 117.5(7) . . ?
C11G C16G H16G 121.3 . . ?
C15G C16G H16G 121.3 . . ?
C12G C31G H31A 109.5 . . ?
C12G C31G H31B 109.5 . . ?
C12G C31G H31C 109.5 . . ?
H31A C31G H31B 109.5 . . ?
H31A C31G H31C 109.5 . . ?
H31B C31G H31C 109.5 . . ?
C11G C21G C23G 107.8(7) . . ?
O22G C21G C11G 134.3(8) . . ?
O22G C21G C23G 117.8(7) . . ?
C21G C23G H23G 109.5 . . ?
C21G C23G H23H 109.5 . . ?
C21G C23G H23I 109.5 . . ?
H23G C23G H23H 109.5 . . ?
H23G C23G H23I 109.5 . . ?
H23H C23G H23I 109.5 . . ?
C12H C11H C21H 120.9(6) . . ?
C16H C11H C12H 120.6(6) . . ?
C16H C11H C21H 118.5(6) . . ?
C11H C12H C13H 118.5(6) . . ?
C11H C12H C31H 122.2(5) . . ?
C13H C12H C31H 119.2(6) . . ?
C12H C13H H13H 120.0 . . ?
C14H C13H C12H 120.1(6) . . ?
C14H C13H H13H 120.0 . . ?
C13H C14H H14H 118.9 . . ?
C13H C14H C15H 122.1(5) . . ?
C15H C14H H14H 118.9 . . ?
C14H C15H H15H 120.7 . . ?
C16H C15H C14H 118.7(6) . . ?
C16H C15H H15H 120.7 . . ?
C11H C16H H16H 120.1 . . ?
C15H C16H C11H 119.9(7) . . ?
C15H C16H H16H 120.1 . . ?
C12H C31H H31D 109.5 . . ?
C12H C31H H31E 109.5 . . ?
C12H C31H H31F 109.5 . . ?
H31D C31H H31E 109.5 . . ?
H31D C31H H31F 109.5 . . ?
H31E C31H H31F 109.5 . . ?
C11H C21H C23H 118.5(5) . . ?
O22H C21H C11H 119.7(5) . . ?
O22H C21H C23H 121.7(5) . . ?
C21H C23H H23J 109.5 . . ?
C21H C23H H23K 109.5 . . ?
C21H C23H H23L 109.5 . . ?
H23J C23H H23K 109.5 . . ?
H23J C23H H23L 109.5 . . ?
H23K C23H H23L 109.5 . . ?
C12I C11I C16I 117.9(11) . . ?
C12I C11I C21I 128.5(13) . . ?
C16I C11I C21I 113.5(12) . . ?
C11I C12I C13I 119.3(11) . . ?
C11I C12I C31I 112.9(13) . . ?
C13I C12I C31I 127.7(14) . . ?
C12I C13I H13I 119.7 . . ?
C14I C13I C12I 120.7(12) . . ?
C14I C13I H13I 119.7 . . ?
C13I C14I H14I 119.2 . . ?
C13I C14I C15I 121.6(12) . . ?
C15I C14I H14I 119.2 . . ?
C14I C15I H15I 120.3 . . ?
C16I C15I C14I 119.4(11) . . ?
C16I C15I H15I 120.3 . . ?
C11I C16I H16I 119.6 . . ?
C15I C16I C11I 120.8(13) . . ?
C15I C16I H16I 119.6 . . ?
C12I C31I H31G 109.5 . . ?
C12I C31I H31H 109.5 . . ?
C12I C31I H31I 109.5 . . ?
H31G C31I H31H 109.5 . . ?
H31G C31I H31I 109.5 . . ?
H31H C31I H31I 109.5 . . ?
C11I C21I C23I 119.1(15) . . ?
O22I C21I C11I 121.1(17) . . ?
O22I C21I C23I 119.4(16) . . ?
C21I C23I H23M 109.5 . . ?
C21I C23I H23N 109.5 . . ?
C21I C23I H23O 109.5 . . ?
H23M C23I H23N 109.5 . . ?
H23M C23I H23O 109.5 . . ?
H23N C23I H23O 109.5 . . ?
C12J C11J C21J 120.3(7) . . ?
C16J C11J C12J 121.5(7) . . ?
C16J C11J C21J 117.9(6) . . ?
C11J C12J C13J 115.3(7) . . ?
C11J C12J C31J 121.3(7) . . ?
C13J C12J C31J 123.4(7) . . ?
C12J C13J H13J 119.1 . . ?
C14J C13J C12J 121.9(8) . . ?
C14J C13J H13J 119.1 . . ?
C13J C14J H14J 118.9 . . ?
C13J C14J C15J 122.2(8) . . ?
C15J C14J H14J 118.9 . . ?
C14J C15J H15J 123.1 . . ?
C16J C15J C14J 113.8(7) . . ?
C16J C15J H15J 123.1 . . ?
C11J C16J H16J 117.7 . . ?
C15J C16J C11J 124.6(6) . . ?
C15J C16J H16J 117.7 . . ?
C12J C31J H31J 109.5 . . ?
C12J C31J H31K 109.5 . . ?
C12J C31J H31L 109.5 . . ?
H31J C31J H31K 109.5 . . ?
H31J C31J H31L 109.5 . . ?
H31K C31J H31L 109.5 . . ?
C11J C21J C23J 127.9(7) . . ?
O22J C21J C11J 113.7(7) . . ?
O22J C21J C23J 118.3(7) . . ?
C21J C23J H23P 109.5 . . ?
C21J C23J H23Q 109.5 . . ?
C21J C23J H23R 109.5 . . ?
H23P C23J H23Q 109.5 . . ?
H23P C23J H23R 109.5 . . ?
H23Q C23J H23R 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11A 2.123(2) . ?
Co1 N21A 2.188(2) . ?
Co1 N31D 2.137(2) . ?
Co1 N41D 2.169(3) . ?
Co1 N11E 2.190(2) . ?
Co1 N21E 2.146(3) . ?
Co2 N31A 2.186(2) . ?
Co2 N41A 2.154(2) . ?
Co2 N11B 2.120(2) . ?
Co2 N21B 2.186(2) . ?
Co2 N11F 2.124(2) . ?
Co2 N21F 2.159(2) . ?
Co3 N31B 2.175(2) . ?
Co3 N41B 2.147(3) . ?
Co3 N11C 2.149(2) . ?
Co3 N21C 2.126(3) . ?
Co3 N31E 2.147(2) 7_767 ?
Co3 N41E 2.201(2) 7_767 ?
Co4 N31C 2.191(2) . ?
Co4 N41C 2.149(2) . ?
Co4 N11D 2.150(3) . ?
Co4 N21D 2.152(2) . ?
Co4 N31F 2.165(2) 7_767 ?
Co4 N41F 2.186(2) 7_767 ?
N11A C12A 1.346(4) . ?
N11A C16A 1.354(4) . ?
C12A C13A 1.392(4) . ?
C12A C25A 1.461(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.388(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.395(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.375(4) . ?
C16A H16A 0.9500 . ?
N21A N22A 1.365(3) . ?
N21A C25A 1.340(3) . ?
N22A C23A 1.344(4) . ?
N22A C26A 1.451(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.380(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.389(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C51A 1.517(4) . ?
N31A C32A 1.368(4) . ?
N31A C36A 1.332(4) . ?
C32A C33A 1.380(4) . ?
C32A C45A 1.458(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.390(5) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.378(5) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.394(4) . ?
C36A H36A 0.9500 . ?
N41A N42A 1.360(3) . ?
N41A C45A 1.341(3) . ?
N42A C43A 1.342(4) . ?
N42A C46A 1.446(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.372(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.410(4) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C64A 1.516(4) . ?
C51A C52A 1.355(4) . ?
C51A C56A 1.438(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.401(4) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.361(4) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.423(4) . ?
C55A C56A 1.427(4) . ?
C55A C64A 1.430(4) . ?
C56A C61A 1.413(4) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.372(4) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.413(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.364(4) . ?
N11B C12B 1.340(4) . ?
N11B C16B 1.353(4) . ?
C12B C13B 1.399(4) . ?
C12B C25B 1.465(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.380(5) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.390(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.374(4) . ?
C16B H16B 0.9500 . ?
N21B N22B 1.379(3) . ?
N21B C25B 1.333(4) . ?
N22B C23B 1.355(4) . ?
N22B C26B 1.451(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.358(5) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.404(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C51B 1.517(4) . ?
N31B C32B 1.352(4) . ?
N31B C36B 1.352(4) . ?
C32B C33B 1.394(4) . ?
C32B C45B 1.459(4) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.384(5) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.379(5) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.373(4) . ?
C36B H36B 0.9500 . ?
N41B N42B 1.348(4) . ?
N41B C45B 1.333(4) . ?
N42B C43B 1.343(4) . ?
N42B C46B 1.454(4) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.378(5) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.402(5) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C64B 1.520(4) . ?
C51B C52B 1.373(4) . ?
C51B C56B 1.435(4) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.405(4) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.362(4) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.417(4) . ?
C55B C56B 1.431(4) . ?
C55B C64B 1.430(4) . ?
C56B C61B 1.418(4) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.374(4) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.390(5) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.369(4) . ?
N11C C12C 1.353(4) . ?
N11C C16C 1.341(4) . ?
C12C C13C 1.393(4) . ?
C12C C25C 1.465(4) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.380(4) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.378(5) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.389(4) . ?
C16C H16C 0.9500 . ?
N21C N22C 1.354(3) . ?
N21C C25C 1.357(4) . ?
N22C C23C 1.350(5) . ?
N22C C26C 1.457(4) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.383(5) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.387(5) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C51C 1.514(4) . ?
N31C C32C 1.340(4) . ?
N31C C36C 1.345(4) . ?
C32C C33C 1.385(4) . ?
C32C C45C 1.466(4) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.391(5) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.353(6) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.385(5) . ?
C36C H36C 0.9500 . ?
N41C N42C 1.353(3) . ?
N41C C45C 1.347(3) . ?
N42C C43C 1.344(4) . ?
N42C C46C 1.457(3) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.380(4) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.401(4) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C46C C64C 1.515(4) . ?
C51C C52C 1.358(4) . ?
C51C C56C 1.440(4) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.412(4) . ?
C53C H53C 0.9500 . ?
C53C C54C 1.358(4) . ?
C54C H54C 0.9500 . ?
C54C C55C 1.426(4) . ?
C55C C56C 1.422(4) . ?
C55C C64C 1.419(4) . ?
C56C C61C 1.417(4) . ?
C61C H61C 0.9500 . ?
C61C C62C 1.373(4) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.390(4) . ?
C63C H63C 0.9500 . ?
C63C C64C 1.380(4) . ?
N11D C12D 1.351(4) . ?
N11D C16D 1.332(4) . ?
C12D C13D 1.392(4) . ?
C12D C25D 1.456(5) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.383(6) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.378(6) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.387(5) . ?
C16D H16D 0.9500 . ?
N21D N22D 1.348(3) . ?
N21D C25D 1.350(4) . ?
N22D C23D 1.350(4) . ?
N22D C26D 1.452(4) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.371(5) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.400(4) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C26D C51D 1.514(4) . ?
N31D C32D 1.355(4) . ?
N31D C36D 1.345(4) . ?
C32D C33D 1.384(4) . ?
C32D C45D 1.455(4) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.385(5) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.377(5) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.392(4) . ?
C36D H36D 0.9500 . ?
N41D N42D 1.358(4) . ?
N41D C45D 1.341(4) . ?
N42D C43D 1.351(4) . ?
N42D C46D 1.448(4) . ?
C43D H43D 0.9500 . ?
C43D C44D 1.376(5) . ?
C44D H44D 0.9500 . ?
C44D C45D 1.411(5) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C46D C64D 1.521(4) . ?
C51D C52D 1.377(4) . ?
C51D C56D 1.415(4) . ?
C52D H52D 0.9500 . ?
C52D C53D 1.420(4) . ?
C53D H53D 0.9500 . ?
C53D C54D 1.338(4) . ?
C54D H54D 0.9500 . ?
C54D C55D 1.431(4) . ?
C55D C56D 1.418(4) . ?
C55D C64D 1.420(4) . ?
C56D C61D 1.426(4) . ?
C61D H61D 0.9500 . ?
C61D C62D 1.362(4) . ?
C62D H62D 0.9500 . ?
C62D C63D 1.414(4) . ?
C63D H63D 0.9500 . ?
C63D C64D 1.366(4) . ?
N11E C12E 1.344(4) . ?
N11E C16E 1.342(4) . ?
C12E C13E 1.389(4) . ?
C12E C25E 1.457(5) . ?
C13E H13E 0.9500 . ?
C13E C14E 1.376(6) . ?
C14E H14E 0.9500 . ?
C14E C15E 1.359(6) . ?
C15E H15E 0.9500 . ?
C15E C16E 1.397(4) . ?
C16E H16E 0.9500 . ?
N21E N22E 1.354(4) . ?
N21E C25E 1.346(4) . ?
N22E C23E 1.357(4) . ?
N22E C26E 1.443(4) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.350(6) . ?
C24E H24E 0.9500 . ?
C24E C25E 1.395(5) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
C26E C51E 1.533(4) . ?
N31E C32E 1.346(4) . ?
N31E C36E 1.337(4) . ?
C32E C33E 1.398(4) . ?
C32E C45E 1.453(4) . ?
C33E H33E 0.9500 . ?
C33E C34E 1.370(5) . ?
C34E H34E 0.9500 . ?
C34E C35E 1.384(5) . ?
C35E H35E 0.9500 . ?
C35E C36E 1.371(5) . ?
C36E H36E 0.9500 . ?
N41E N42E 1.359(3) . ?
N41E C45E 1.337(4) . ?
N42E C43E 1.365(4) . ?
N42E C46E 1.441(4) . ?
C43E H43E 0.9500 . ?
C43E C44E 1.360(5) . ?
C44E H44E 0.9500 . ?
C44E C45E 1.402(4) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C46E C64E 1.505(4) . ?
C51E C52E 1.377(4) . ?
C51E C56E 1.421(4) . ?
C52E H52E 0.9500 . ?
C52E C53E 1.400(4) . ?
C53E H53E 0.9500 . ?
C53E C54E 1.373(4) . ?
C54E H54E 0.9500 . ?
C54E C55E 1.418(4) . ?
C55E C56E 1.427(4) . ?
C55E C64E 1.420(4) . ?
C56E C61E 1.429(4) . ?
C61E H61E 0.9500 . ?
C61E C62E 1.363(5) . ?
C62E H62E 0.9500 . ?
C62E C63E 1.406(5) . ?
C63E H63E 0.9500 . ?
C63E C64E 1.373(4) . ?
N11F C12F 1.349(4) . ?
N11F C16F 1.338(4) . ?
C12F C13F 1.393(4) . ?
C12F C25F 1.464(4) . ?
C13F H13F 0.9500 . ?
C13F C14F 1.365(5) . ?
C14F H14F 0.9500 . ?
C14F C15F 1.386(5) . ?
C15F H15F 0.9500 . ?
C15F C16F 1.388(4) . ?
C16F H16F 0.9500 . ?
N21F N22F 1.351(3) . ?
N21F C25F 1.342(4) . ?
N22F C23F 1.365(4) . ?
N22F C26F 1.450(4) . ?
C23F H23F 0.9500 . ?
C23F C24F 1.352(5) . ?
C24F H24F 0.9500 . ?
C24F C25F 1.400(4) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
C26F C51F 1.523(4) . ?
N31F C32F 1.352(4) . ?
N31F C36F 1.338(3) . ?
C32F C33F 1.394(4) . ?
C32F C45F 1.460(4) . ?
C33F H33F 0.9500 . ?
C33F C34F 1.374(4) . ?
C34F H34F 0.9500 . ?
C34F C35F 1.396(5) . ?
C35F H35F 0.9500 . ?
C35F C36F 1.386(4) . ?
C36F H36F 0.9500 . ?
N41F N42F 1.349(3) . ?
N41F C45F 1.341(3) . ?
N42F C43F 1.341(4) . ?
N42F C46F 1.465(4) . ?
C43F H43F 0.9500 . ?
C43F C44F 1.387(4) . ?
C44F H44F 0.9500 . ?
C44F C45F 1.407(4) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C46F C64F 1.515(4) . ?
C51F C52F 1.373(4) . ?
C51F C56F 1.423(4) . ?
C52F H52F 0.9500 . ?
C52F C53F 1.403(4) . ?
C53F H53F 0.9500 . ?
C53F C54F 1.375(4) . ?
C54F H54F 0.9500 . ?
C54F C55F 1.415(4) . ?
C55F C56F 1.435(4) . ?
C55F C64F 1.420(4) . ?
C56F C61F 1.414(4) . ?
C61F H61F 0.9500 . ?
C61F C62F 1.375(4) . ?
C62F H62F 0.9500 . ?
C62F C63F 1.407(4) . ?
C63F H63F 0.9500 . ?
C63F C64F 1.378(4) . ?
B11 F12 1.361(4) . ?
B11 F14 1.393(4) . ?
B11 F13 1.413(5) . ?
B11 F15 1.383(4) . ?
B21 F22 1.301(10) . ?
B21 F23 1.407(11) . ?
B21 F24 1.395(10) . ?
B21 F25 1.265(9) . ?
B21A F22A 1.326(11) . ?
B21A F23A 1.300(13) . ?
B21A F24A 1.311(12) . ?
B21A F25A 1.491(14) . ?
B31 F32 1.379(4) . ?
B31 F33 1.320(5) . ?
B31 F34 1.370(5) . ?
B31 F35 1.285(5) . ?
B41 F42 1.298(5) . ?
B41 F43 1.372(6) . ?
B41 F44 1.327(5) . ?
B41 F45 1.362(5) . ?
B51 F52 1.367(12) . ?
B51 F53 1.376(11) . ?
B51 F54 1.335(12) . ?
B51 F55 1.366(11) . ?
B51A F52A 1.382(10) . ?
B51A F53A 1.362(9) . ?
B51A F54A 1.329(11) . ?
B51A F55A 1.394(10) . ?
B61 F62 1.341(11) . ?
B61 F63 1.355(11) . ?
B61 F64 1.389(10) . ?
B61 F65 1.371(12) . ?
B71 F72 1.371(11) . ?
B71 F73 1.305(12) . ?
B71 F74 1.344(12) . ?
B71 F75 1.432(13) . ?
B71A F72A 1.344(12) . ?
B71A F73A 1.346(11) . ?
B71A F74A 1.336(13) . ?
B71A F75A 1.355(13) . ?
B91 B91 0.864(12) 2_856 ?
B91 F92 1.397(7) . ?
B91 F93 1.310(7) . ?
B91 F94 1.602(7) . ?
B91 F94 1.270(9) 2_856 ?
C11G C12G 1.402(7) . ?
C11G C16G 1.392(8) . ?
C11G C21G 1.537(8) . ?
C12G C13G 1.352(9) . ?
C12G C31G 1.624(10) . ?
C13G H13G 0.9500 . ?
C13G C14G 1.348(11) . ?
C14G H14G 0.9500 . ?
C14G C15G 1.411(11) . ?
C15G H15G 0.9500 . ?
C15G C16G 1.432(9) . ?
C16G H16G 0.9500 . ?
C31G H31A 0.9800 . ?
C31G H31B 0.9800 . ?
C31G H31C 0.9800 . ?
C21G O22G 1.319(9) . ?
C21G C23G 1.555(12) . ?
C23G H23G 0.9800 . ?
C23G H23H 0.9800 . ?
C23G H23I 0.9800 . ?
C11H C12H 1.413(8) . ?
C11H C16H 1.409(9) . ?
C11H C21H 1.503(8) . ?
C12H C13H 1.416(8) . ?
C12H C31H 1.491(8) . ?
C13H H13H 0.9500 . ?
C13H C14H 1.358(8) . ?
C14H H14H 0.9500 . ?
C14H C15H 1.416(9) . ?
C15H H15H 0.9500 . ?
C15H C16H 1.391(9) . ?
C16H H16H 0.9500 . ?
C31H H31D 0.9800 . ?
C31H H31E 0.9800 . ?
C31H H31F 0.9800 . ?
C21H O22H 1.216(6) . ?
C21H C23H 1.553(9) . ?
C23H H23J 0.9800 . ?
C23H H23K 0.9800 . ?
C23H H23L 0.9800 . ?
C11I C12I 1.380(13) . ?
C11I C16I 1.430(13) . ?
C11I C21I 1.515(13) . ?
C12I C13I 1.381(13) . ?
C12I C31I 1.575(13) . ?
C13I H13I 0.9500 . ?
C13I C14I 1.350(13) . ?
C14I H14I 0.9500 . ?
C14I C15I 1.361(13) . ?
C15I H15I 0.9500 . ?
C15I C16I 1.349(13) . ?
C16I H16I 0.9500 . ?
C31I H31G 0.9800 . ?
C31I H31H 0.9800 . ?
C31I H31I 0.9800 . ?
C21I O22I 1.216(14) . ?
C21I C23I 1.596(16) . ?
C23I H23M 0.9800 . ?
C23I H23N 0.9800 . ?
C23I H23O 0.9800 . ?
C11J C12J 1.399(9) . ?
C11J C16J 1.380(8) . ?
C11J C21J 1.548(10) . ?
C12J C13J 1.403(10) . ?
C12J C31J 1.571(10) . ?
C13J H13J 0.9500 . ?
C13J C14J 1.378(10) . ?
C14J H14J 0.9500 . ?
C14J C15J 1.448(10) . ?
C15J H15J 0.9500 . ?
C15J C16J 1.357(8) . ?
C16J H16J 0.9500 . ?
C31J H31J 0.9800 . ?
C31J H31K 0.9800 . ?
C31J H31L 0.9800 . ?
C21J O22J 1.195(8) . ?
C21J C23J 1.727(11) . ?
C23J H23P 0.9800 . ?
C23J H23Q 0.9800 . ?
C23J H23R 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N11A C12A C13A 177.8(2) . . . . ?
Co1 N11A C12A C25A -4.3(3) . . . . ?
Co1 N11A C16A C15A -177.3(3) . . . . ?
Co1 N21A N22A C23A 175.4(3) . . . . ?
Co1 N21A N22A C26A 4.0(5) . . . . ?
Co1 N21A C25A C12A 5.6(3) . . . . ?
Co1 N21A C25A C24A -176.9(2) . . . . ?
Co1 N31D C32D C33D 176.1(2) . . . . ?
Co1 N31D C32D C45D -4.0(3) . . . . ?
Co1 N31D C36D C35D -175.6(2) . . . . ?
Co1 N41D N42D C43D -168.5(3) . . . . ?
Co1 N41D N42D C46D 12.2(5) . . . . ?
Co1 N41D C45D C32D -6.4(3) . . . . ?
Co1 N41D C45D C44D 172.7(2) . . . . ?
Co1 N11E C12E C13E -178.9(2) . . . . ?
Co1 N11E C12E C25E -0.6(3) . . . . ?
Co1 N11E C16E C15E 177.3(3) . . . . ?
Co1 N21E N22E C23E -175.7(2) . . . . ?
Co1 N21E N22E C26E 13.5(4) . . . . ?
Co1 N21E C25E C12E -0.7(3) . . . . ?
Co1 N21E C25E C24E 176.7(2) . . . . ?
Co2 N31A C32A C33A -179.6(3) . . . . ?
Co2 N31A C32A C45A 1.5(3) . . . . ?
Co2 N31A C36A C35A -178.7(3) . . . . ?
Co2 N41A N42A C43A 172.4(2) . . . . ?
Co2 N41A N42A C46A -9.4(4) . . . . ?
Co2 N41A C45A C32A 3.5(3) . . . . ?
Co2 N41A C45A C44A -174.5(2) . . . . ?
Co2 N11B C12B C13B -174.3(2) . . . . ?
Co2 N11B C12B C25B 6.6(3) . . . . ?
Co2 N11B C16B C15B 174.0(3) . . . . ?
Co2 N21B N22B C23B -175.9(2) . . . . ?
Co2 N21B N22B C26B -4.2(4) . . . . ?
Co2 N21B C25B C12B -5.6(3) . . . . ?
Co2 N21B C25B C24B 176.77(19) . . . . ?
Co2 N11F C12F C13F -178.3(2) . . . . ?
Co2 N11F C12F C25F 1.6(3) . . . . ?
Co2 N11F C16F C15F 178.1(2) . . . . ?
Co2 N21F N22F C23F 164.0(3) . . . . ?
Co2 N21F N22F C26F -23.0(5) . . . . ?
Co2 N21F C25F C12F 7.6(3) . . . . ?
Co2 N21F C25F C24F -168.9(2) . . . . ?
Co3 N31B C32B C33B 176.1(3) . . . . ?
Co3 N31B C32B C45B -2.1(3) . . . . ?
Co3 N31B C36B C35B -175.4(3) . . . . ?
Co3 N41B N42B C43B -169.7(3) . . . . ?
Co3 N41B N42B C46B 21.3(5) . . . . ?
Co3 N41B C45B C32B -9.0(4) . . . . ?
Co3 N41B C45B C44B 171.9(3) . . . . ?
Co3 N11C C12C C13C 173.0(2) . . . . ?
Co3 N11C C12C C25C -9.6(3) . . . . ?
Co3 N11C C16C C15C -172.8(2) . . . . ?
Co3 N21C N22C C23C -172.6(3) . . . . ?
Co3 N21C N22C C26C 11.6(5) . . . . ?
Co3 N21C C25C C12C -2.2(3) . . . . ?
Co3 N21C C25C C24C 174.8(3) . . . . ?
Co3 N31E C32E C33E 175.0(2) 7_767 . . . ?
Co3 N31E C32E C45E -2.7(3) 7_767 . . . ?
Co3 N31E C36E C35E -172.4(3) 7_767 . . . ?
Co3 N41E N42E C43E 178.3(3) 7_767 . . . ?
Co3 N41E N42E C46E -8.7(5) 7_767 . . . ?
Co3 N41E C45E C32E -2.6(3) 7_767 . . . ?
Co3 N41E C45E C44E -178.9(2) 7_767 . . . ?
Co4 N31C C32C C33C 176.2(2) . . . . ?
Co4 N31C C32C C45C -1.1(3) . . . . ?
Co4 N31C C36C C35C -176.7(3) . . . . ?
Co4 N41C N42C C43C -170.1(2) . . . . ?
Co4 N41C N42C C46C 7.9(4) . . . . ?
Co4 N41C C45C C32C -9.7(3) . . . . ?
Co4 N41C C45C C44C 172.54(19) . . . . ?
Co4 N11D C12D C13D -174.7(3) . . . . ?
Co4 N11D C12D C25D 6.3(3) . . . . ?
Co4 N11D C16D C15D 175.0(3) . . . . ?
Co4 N21D N22D C23D -176.9(2) . . . . ?
Co4 N21D N22D C26D 0.5(4) . . . . ?
Co4 N21D C25D C12D -2.9(3) . . . . ?
Co4 N21D C25D C24D 177.66(18) . . . . ?
Co4 N31F C32F C33F 174.7(2) 7_767 . . . ?
Co4 N31F C32F C45F -6.4(3) 7_767 . . . ?
Co4 N31F C36F C35F -175.2(2) 7_767 . . . ?
Co4 N41F N42F C43F 167.9(2) 7_767 . . . ?
Co4 N41F N42F C46F -10.6(4) 7_767 . . . ?
Co4 N41F C45F C32F 9.9(3) 7_767 . . . ?
Co4 N41F C45F C44F -171.75(19) 7_767 . . . ?
N11A C12A C13A C14A 1.0(5) . . . . ?
N11A C12A C25A N21A -1.1(4) . . . . ?
N11A C12A C25A C24A -178.0(3) . . . . ?
C12A N11A C16A C15A 3.0(5) . . . . ?
C12A C13A C14A C15A 0.1(5) . . . . ?
C13A C12A C25A N21A 176.8(3) . . . . ?
C13A C12A C25A C24A -0.1(5) . . . . ?
C13A C14A C15A C16A 0.3(5) . . . . ?
C14A C15A C16A N11A -2.0(6) . . . . ?
C16A N11A C12A C13A -2.5(5) . . . . ?
C16A N11A C12A C25A 175.4(3) . . . . ?
N21A N22A C23A C24A 1.5(4) . . . . ?
N21A N22A C26A C51A 82.9(3) . . . . ?
N22A N21A C25A C12A -176.4(2) . . . . ?
N22A N21A C25A C24A 1.1(3) . . . . ?
N22A C23A C24A C25A -0.8(4) . . . . ?
N22A C26A C51A C52A -5.3(4) . . . . ?
N22A C26A C51A C56A 173.9(2) . . . . ?
C23A N22A C26A C51A -87.2(3) . . . . ?
C23A C24A C25A C12A 176.9(3) . . . . ?
C23A C24A C25A N21A -0.2(4) . . . . ?
C25A C12A C13A C14A -176.8(3) . . . . ?
C25A N21A N22A C23A -1.6(3) . . . . ?
C25A N21A N22A C26A -173.0(3) . . . . ?
C26A N22A C23A C24A 172.7(3) . . . . ?
C26A C51A C52A C53A -178.0(3) . . . . ?
C26A C51A C56A C55A -179.6(2) . . . . ?
C26A C51A C56A C61A -0.4(4) . . . . ?
N31A C32A C33A C34A -1.1(6) . . . . ?
N31A C32A C45A N41A -3.4(4) . . . . ?
N31A C32A C45A C44A 174.1(3) . . . . ?
C32A N31A C36A C35A 1.4(5) . . . . ?
C32A C33A C34A C35A 0.1(7) . . . . ?
C33A C32A C45A N41A 177.7(3) . . . . ?
C33A C32A C45A C44A -4.8(5) . . . . ?
C33A C34A C35A C36A 1.5(7) . . . . ?
C34A C35A C36A N31A -2.3(6) . . . . ?
C36A N31A C32A C33A 0.3(5) . . . . ?
C36A N31A C32A C45A -178.6(3) . . . . ?
N41A N42A C43A C44A -0.6(3) . . . . ?
N41A N42A C46A C64A -78.4(3) . . . . ?
N42A N41A C45A C32A 177.8(3) . . . . ?
N42A N41A C45A C44A -0.1(3) . . . . ?
N42A C43A C44A C45A 0.4(3) . . . . ?
N42A C46A C64A C55A 170.7(2) . . . . ?
N42A C46A C64A C63A -8.4(4) . . . . ?
C43A N42A C46A C64A 99.5(3) . . . . ?
C43A C44A C45A C32A -177.9(3) . . . . ?
C43A C44A C45A N41A -0.2(3) . . . . ?
C45A C32A C33A C34A 177.8(4) . . . . ?
C45A N41A N42A C43A 0.4(3) . . . . ?
C45A N41A N42A C46A 178.7(2) . . . . ?
C46A N42A C43A C44A -178.7(3) . . . . ?
C51A C52A C53A C54A -2.6(5) . . . . ?
C51A C56A C61A C62A -177.8(3) . . . . ?
C52A C51A C56A C55A -0.3(4) . . . . ?
C52A C51A C56A C61A 178.9(3) . . . . ?
C52A C53A C54A C55A 0.0(5) . . . . ?
C53A C54A C55A C56A 2.4(4) . . . . ?
C53A C54A C55A C64A -176.2(3) . . . . ?
C54A C55A C56A C51A -2.2(4) . . . . ?
C54A C55A C56A C61A 178.6(3) . . . . ?
C54A C55A C64A C46A 1.9(4) . . . . ?
C54A C55A C64A C63A -178.9(3) . . . . ?
C55A C56A C61A C62A 1.4(4) . . . . ?
C56A C51A C52A C53A 2.8(4) . . . . ?
C56A C55A C64A C46A -176.6(2) . . . . ?
C56A C55A C64A C63A 2.5(4) . . . . ?
C56A C61A C62A C63A 0.4(4) . . . . ?
C61A C62A C63A C64A -0.6(4) . . . . ?
C62A C63A C64A C46A 178.3(3) . . . . ?
C62A C63A C64A C55A -0.8(4) . . . . ?
C64A C55A C56A C51A 176.4(2) . . . . ?
C64A C55A C56A C61A -2.8(4) . . . . ?
N11B C12B C13B C14B -0.5(5) . . . . ?
N11B C12B C25B N21B -0.4(4) . . . . ?
N11B C12B C25B C24B 176.6(3) . . . . ?
C12B N11B C16B C15B -1.3(5) . . . . ?
C12B C13B C14B C15B -0.5(5) . . . . ?
C13B C12B C25B N21B -179.5(3) . . . . ?
C13B C12B C25B C24B -2.5(5) . . . . ?
C13B C14B C15B C16B 0.6(6) . . . . ?
C14B C15B C16B N11B 0.3(6) . . . . ?
C16B N11B C12B C13B 1.4(4) . . . . ?
C16B N11B C12B C25B -177.7(3) . . . . ?
N21B N22B C23B C24B -0.4(3) . . . . ?
N21B N22B C26B C51B -83.8(3) . . . . ?
N22B N21B C25B C12B 176.5(2) . . . . ?
N22B N21B C25B C24B -1.1(3) . . . . ?
N22B C23B C24B C25B -0.3(3) . . . . ?
N22B C26B C51B C52B -3.8(4) . . . . ?
N22B C26B C51B C56B 173.7(2) . . . . ?
C23B N22B C26B C51B 86.5(3) . . . . ?
C23B C24B C25B C12B -176.3(3) . . . . ?
C23B C24B C25B N21B 0.9(3) . . . . ?
C25B C12B C13B C14B 178.5(3) . . . . ?
C25B N21B N22B C23B 0.9(3) . . . . ?
C25B N21B N22B C26B 172.6(2) . . . . ?
C26B N22B C23B C24B -171.6(3) . . . . ?
C26B C51B C52B C53B 176.0(3) . . . . ?
C26B C51B C56B C55B -173.5(2) . . . . ?
C26B C51B C56B C61B 4.8(4) . . . . ?
N31B C32B C33B C34B 0.3(5) . . . . ?
N31B C32B C45B N41B 7.5(4) . . . . ?
N31B C32B C45B C44B -173.6(4) . . . . ?
C32B N31B C36B C35B 1.5(5) . . . . ?
C32B C33B C34B C35B 0.3(5) . . . . ?
C33B C32B C45B N41B -170.8(3) . . . . ?
C33B C32B C45B C44B 8.2(6) . . . . ?
C33B C34B C35B C36B -0.1(6) . . . . ?
C34B C35B C36B N31B -0.9(5) . . . . ?
C36B N31B C32B C33B -1.2(5) . . . . ?
C36B N31B C32B C45B -179.4(3) . . . . ?
N41B N42B C43B C44B 2.1(5) . . . . ?
N41B N42B C46B C64B 80.9(4) . . . . ?
N42B N41B C45B C32B 179.9(3) . . . . ?
N42B N41B C45B C44B 0.7(4) . . . . ?
N42B C43B C44B C45B -1.5(5) . . . . ?
N42B C46B C64B C55B -178.6(3) . . . . ?
N42B C46B C64B C63B 3.5(4) . . . . ?
C43B N42B C46B C64B -86.2(4) . . . . ?
C43B C44B C45B C32B -178.5(4) . . . . ?
C43B C44B C45B N41B 0.5(5) . . . . ?
C45B C32B C33B C34B 178.4(3) . . . . ?
C45B N41B N42B C43B -1.7(4) . . . . ?
C45B N41B N42B C46B -170.7(3) . . . . ?
C46B N42B C43B C44B 170.2(4) . . . . ?
C51B C52B C53B C54B -2.1(5) . . . . ?
C51B C56B C61B C62B -177.8(3) . . . . ?
C52B C51B C56B C55B 4.1(4) . . . . ?
C52B C51B C56B C61B -177.6(3) . . . . ?
C52B C53B C54B C55B 3.1(5) . . . . ?
C53B C54B C55B C56B -0.5(4) . . . . ?
C53B C54B C55B C64B 178.4(3) . . . . ?
C54B C55B C56B C51B -3.1(4) . . . . ?
C54B C55B C56B C61B 178.5(3) . . . . ?
C54B C55B C64B C46B 2.9(4) . . . . ?
C54B C55B C64B C63B -179.2(3) . . . . ?
C55B C56B C61B C62B 0.5(4) . . . . ?
C56B C51B C52B C53B -1.6(4) . . . . ?
C56B C55B C64B C46B -178.2(3) . . . . ?
C56B C55B C64B C63B -0.3(4) . . . . ?
C56B C61B C62B C63B 0.1(5) . . . . ?
C61B C62B C63B C64B -0.8(5) . . . . ?
C62B C63B C64B C46B 178.7(3) . . . . ?
C62B C63B C64B C55B 0.9(5) . . . . ?
C64B C55B C56B C51B 178.0(3) . . . . ?
C64B C55B C56B C61B -0.4(4) . . . . ?
N11C C12C C13C C14C -0.2(4) . . . . ?
N11C C12C C25C N21C 8.0(4) . . . . ?
N11C C12C C25C C24C -168.3(4) . . . . ?
C12C N11C C16C C15C -0.2(4) . . . . ?
C12C C13C C14C C15C 1.5(5) . . . . ?
C13C C12C C25C N21C -174.7(3) . . . . ?
C13C C12C C25C C24C 9.0(6) . . . . ?
C13C C14C C15C C16C -2.1(5) . . . . ?
C14C C15C C16C N11C 1.5(5) . . . . ?
C16C N11C C12C C13C -0.4(4) . . . . ?
C16C N11C C12C C25C 177.0(3) . . . . ?
N21C N22C C23C C24C 1.5(5) . . . . ?
N21C N22C C26C C51C 81.1(4) . . . . ?
N22C N21C C25C C12C -175.8(3) . . . . ?
N22C N21C C25C C24C 1.2(4) . . . . ?
N22C C23C C24C C25C -0.7(5) . . . . ?
N22C C26C C51C C52C 9.0(4) . . . . ?
N22C C26C C51C C56C -171.2(3) . . . . ?
C23C N22C C26C C51C -94.1(4) . . . . ?
C23C C24C C25C C12C 176.1(4) . . . . ?
C23C C24C C25C N21C -0.3(5) . . . . ?
C25C C12C C13C C14C -177.4(3) . . . . ?
C25C N21C N22C C23C -1.6(4) . . . . ?
C25C N21C N22C C26C -177.5(3) . . . . ?
C26C N22C C23C C24C 177.0(3) . . . . ?
C26C C51C C52C C53C -179.0(3) . . . . ?
C26C C51C C56C C55C -179.6(3) . . . . ?
C26C C51C C56C C61C -2.2(4) . . . . ?
N31C C32C C33C C34C 0.6(5) . . . . ?
N31C C32C C45C N41C 7.2(4) . . . . ?
N31C C32C C45C C44C -175.6(3) . . . . ?
C32C N31C C36C C35C -1.4(5) . . . . ?
C32C C33C C34C C35C -0.6(5) . . . . ?
C33C C32C C45C N41C -170.1(3) . . . . ?
C33C C32C C45C C44C 7.1(5) . . . . ?
C33C C34C C35C C36C -0.4(6) . . . . ?
C34C C35C C36C N31C 1.5(6) . . . . ?
C36C N31C C32C C33C 0.4(4) . . . . ?
C36C N31C C32C C45C -176.9(3) . . . . ?
N41C N42C C43C C44C -0.8(3) . . . . ?
N41C N42C C46C C64C -85.3(3) . . . . ?
N42C N41C C45C C32C 176.5(2) . . . . ?
N42C N41C C45C C44C -1.3(3) . . . . ?
N42C C43C C44C C45C 0.0(3) . . . . ?
N42C C46C C64C C55C 167.7(2) . . . . ?
N42C C46C C64C C63C -12.4(4) . . . . ?
C43C N42C C46C C64C 92.4(3) . . . . ?
C43C C44C C45C C32C -176.6(3) . . . . ?
C43C C44C C45C N41C 0.8(3) . . . . ?
C45C C32C C33C C34C 177.7(3) . . . . ?
C45C N41C N42C C43C 1.3(3) . . . . ?
C45C N41C N42C C46C 179.3(2) . . . . ?
C46C N42C C43C C44C -178.7(3) . . . . ?
C51C C52C C53C C54C -0.4(5) . . . . ?
C51C C56C C61C C62C -178.1(3) . . . . ?
C52C C51C C56C C55C 0.3(4) . . . . ?
C52C C51C C56C C61C 177.6(3) . . . . ?
C52C C53C C54C C55C -1.8(5) . . . . ?
C53C C54C C55C C56C 3.2(4) . . . . ?
C53C C54C C55C C64C -175.8(3) . . . . ?
C54C C55C C56C C51C -2.3(4) . . . . ?
C54C C55C C56C C61C -179.8(3) . . . . ?
C54C C55C C64C C46C 0.6(4) . . . . ?
C54C C55C C64C C63C -179.3(3) . . . . ?
C55C C56C C61C C62C -0.7(4) . . . . ?
C56C C51C C52C C53C 1.1(5) . . . . ?
C56C C55C C64C C46C -178.4(2) . . . . ?
C56C C55C C64C C63C 1.8(4) . . . . ?
C56C C61C C62C C63C 1.4(5) . . . . ?
C61C C62C C63C C64C -0.4(5) . . . . ?
C62C C63C C64C C46C 179.0(3) . . . . ?
C62C C63C C64C C55C -1.2(4) . . . . ?
C64C C55C C56C C51C 176.6(3) . . . . ?
C64C C55C C56C C61C -0.8(4) . . . . ?
N11D C12D C13D C14D -0.5(5) . . . . ?
N11D C12D C25D N21D -2.3(4) . . . . ?
N11D C12D C25D C24D 177.0(3) . . . . ?
C12D N11D C16D C15D 0.9(5) . . . . ?
C12D C13D C14D C15D -0.1(6) . . . . ?
C13D C12D C25D N21D 178.7(3) . . . . ?
C13D C12D C25D C24D -2.0(5) . . . . ?
C13D C14D C15D C16D 1.1(7) . . . . ?
C14D C15D C16D N11D -1.5(7) . . . . ?
C16D N11D C12D C13D 0.1(5) . . . . ?
C16D N11D C12D C25D -178.9(3) . . . . ?
N21D N22D C23D C24D -0.5(3) . . . . ?
N21D N22D C26D C51D -83.7(3) . . . . ?
N22D N21D C25D C12D 178.6(2) . . . . ?
N22D N21D C25D C24D -0.8(3) . . . . ?
N22D C23D C24D C25D 0.0(3) . . . . ?
N22D C26D C51D C52D -9.4(4) . . . . ?
N22D C26D C51D C56D 170.5(2) . . . . ?
C23D N22D C26D C51D 93.3(3) . . . . ?
C23D C24D C25D C12D -178.8(3) . . . . ?
C23D C24D C25D N21D 0.5(3) . . . . ?
C25D C12D C13D C14D 178.4(3) . . . . ?
C25D N21D N22D C23D 0.8(3) . . . . ?
C25D N21D N22D C26D 178.2(2) . . . . ?
C26D N22D C23D C24D -177.8(3) . . . . ?
C26D C51D C52D C53D 178.3(3) . . . . ?
C26D C51D C56D C55D -176.8(2) . . . . ?
C26D C51D C56D C61D 0.4(4) . . . . ?
N31D C32D C33D C34D 0.3(4) . . . . ?
N31D C32D C45D N41D 7.0(4) . . . . ?
N31D C32D C45D C44D -171.8(3) . . . . ?
C32D N31D C36D C35D 1.5(4) . . . . ?
C32D C33D C34D C35D 0.4(5) . . . . ?
C33D C32D C45D N41D -173.1(3) . . . . ?
C33D C32D C45D C44D 8.1(5) . . . . ?
C33D C34D C35D C36D -0.1(5) . . . . ?
C34D C35D C36D N31D -0.8(5) . . . . ?
C36D N31D C32D C33D -1.2(4) . . . . ?
C36D N31D C32D C45D 178.6(2) . . . . ?
N41D N42D C43D C44D 0.4(4) . . . . ?
N41D N42D C46D C64D 88.1(4) . . . . ?
N42D N41D C45D C32D -177.4(2) . . . . ?
N42D N41D C45D C44D 1.7(3) . . . . ?
N42D C43D C44D C45D 0.6(4) . . . . ?
N42D C46D C64D C55D -180.0(3) . . . . ?
N42D C46D C64D C63D 2.2(4) . . . . ?
C43D N42D C46D C64D -91.1(4) . . . . ?
C43D C44D C45D C32D 177.5(3) . . . . ?
C43D C44D C45D N41D -1.4(4) . . . . ?
C45D C32D C33D C34D -179.6(3) . . . . ?
C45D N41D N42D C43D -1.3(3) . . . . ?
C45D N41D N42D C46D 179.4(3) . . . . ?
C46D N42D C43D C44D 179.7(3) . . . . ?
C51D C52D C53D C54D 0.1(5) . . . . ?
C51D C56D C61D C62D -175.8(3) . . . . ?
C52D C51D C56D C55D 3.2(4) . . . . ?
C52D C51D C56D C61D -179.6(3) . . . . ?
C52D C53D C54D C55D -0.3(5) . . . . ?
C53D C54D C55D C56D 1.8(5) . . . . ?
C53D C54D C55D C64D -176.8(3) . . . . ?
C54D C55D C56D C51D -3.2(4) . . . . ?
C54D C55D C56D C61D 179.5(3) . . . . ?
C54D C55D C64D C46D 0.4(4) . . . . ?
C54D C55D C64D C63D 178.2(3) . . . . ?
C55D C56D C61D C62D 1.4(4) . . . . ?
C56D C51D C52D C53D -1.6(4) . . . . ?
C56D C55D C64D C46D -178.2(3) . . . . ?
C56D C55D C64D C63D -0.4(4) . . . . ?
C56D C61D C62D C63D 1.3(5) . . . . ?
C61D C62D C63D C64D -3.7(5) . . . . ?
C62D C63D C64D C46D -179.0(3) . . . . ?
C62D C63D C64D C55D 3.2(5) . . . . ?
C64D C55D C56D C51D 175.4(3) . . . . ?
C64D C55D C56D C61D -1.9(4) . . . . ?
N11E C12E C13E C14E 1.4(5) . . . . ?
N11E C12E C25E N21E 0.9(4) . . . . ?
N11E C12E C25E C24E -175.8(3) . . . . ?
C12E N11E C16E C15E -0.9(5) . . . . ?
C12E C13E C14E C15E -0.9(6) . . . . ?
C13E C12E C25E N21E 179.1(3) . . . . ?
C13E C12E C25E C24E 2.5(5) . . . . ?
C13E C14E C15E C16E -0.4(6) . . . . ?
C14E C15E C16E N11E 1.3(5) . . . . ?
C16E N11E C12E C13E -0.5(4) . . . . ?
C16E N11E C12E C25E 177.8(3) . . . . ?
N21E N22E C23E C24E 0.6(4) . . . . ?
N21E N22E C26E C51E 82.8(3) . . . . ?
N22E N21E C25E C12E -177.3(3) . . . . ?
N22E N21E C25E C24E 0.0(3) . . . . ?
N22E C23E C24E C25E -0.6(4) . . . . ?
N22E C26E C51E C52E 4.5(4) . . . . ?
N22E C26E C51E C56E -175.7(3) . . . . ?
C23E N22E C26E C51E -86.2(4) . . . . ?
C23E C24E C25E C12E 177.2(3) . . . . ?
C23E C24E C25E N21E 0.3(4) . . . . ?
C25E C12E C13E C14E -176.7(3) . . . . ?
C25E N21E N22E C23E -0.4(3) . . . . ?
C25E N21E N22E C26E -171.2(3) . . . . ?
C26E N22E C23E C24E 170.6(3) . . . . ?
C26E C51E C52E C53E 177.9(3) . . . . ?
C26E C51E C56E C55E -180.0(3) . . . . ?
C26E C51E C56E C61E 0.8(4) . . . . ?
N31E C32E C33E C34E -3.1(5) . . . . ?
N31E C32E C45E N41E 3.7(4) . . . . ?
N31E C32E C45E C44E 179.2(3) . . . . ?
C32E N31E C36E C35E -0.7(5) . . . . ?
C32E C33E C34E C35E 2.2(5) . . . . ?
C33E C32E C45E N41E -174.0(3) . . . . ?
C33E C32E C45E C44E 1.5(5) . . . . ?
C33E C34E C35E C36E -0.7(6) . . . . ?
C34E C35E C36E N31E -0.1(6) . . . . ?
C36E N31E C32E C33E 2.3(5) . . . . ?
C36E N31E C32E C45E -175.4(3) . . . . ?
N41E N42E C43E C44E -0.5(4) . . . . ?
N41E N42E C46E C64E -89.2(3) . . . . ?
N42E N41E C45E C32E 175.9(3) . . . . ?
N42E N41E C45E C44E -0.4(4) . . . . ?
N42E C43E C44E C45E 0.2(4) . . . . ?
N42E C46E C64E C55E -175.0(2) . . . . ?
N42E C46E C64E C63E 5.4(4) . . . . ?
C43E N42E C46E C64E 82.8(4) . . . . ?
C43E C44E C45E C32E -175.7(3) . . . . ?
C43E C44E C45E N41E 0.1(4) . . . . ?
C45E C32E C33E C34E 174.5(3) . . . . ?
C45E N41E N42E C43E 0.5(3) . . . . ?
C45E N41E N42E C46E 173.5(3) . . . . ?
C46E N42E C43E C44E -173.4(3) . . . . ?
C51E C52E C53E C54E 2.2(5) . . . . ?
C51E C56E C61E C62E 177.4(3) . . . . ?
C52E C51E C56E C55E -0.1(4) . . . . ?
C52E C51E C56E C61E -179.3(3) . . . . ?
C52E C53E C54E C55E -0.3(5) . . . . ?
C53E C54E C55E C56E -1.7(4) . . . . ?
C53E C54E C55E C64E 178.3(3) . . . . ?
C54E C55E C56E C51E 1.9(4) . . . . ?
C54E C55E C56E C61E -178.9(3) . . . . ?
C54E C55E C64E C46E 0.4(4) . . . . ?
C54E C55E C64E C63E -180.0(3) . . . . ?
C55E C56E C61E C62E -1.8(5) . . . . ?
C56E C51E C52E C53E -1.9(5) . . . . ?
C56E C55E C64E C46E -179.7(2) . . . . ?
C56E C55E C64E C63E 0.0(4) . . . . ?
C56E C61E C62E C63E 1.3(5) . . . . ?
C61E C62E C63E C64E -0.1(5) . . . . ?
C62E C63E C64E C46E 179.1(3) . . . . ?
C62E C63E C64E C55E -0.5(5) . . . . ?
C64E C55E C56E C51E -178.0(3) . . . . ?
C64E C55E C56E C61E 1.2(4) . . . . ?
N11F C12F C13F C14F 0.4(4) . . . . ?
N11F C12F C25F N21F -6.3(4) . . . . ?
N11F C12F C25F C24F 169.3(3) . . . . ?
C12F N11F C16F C15F -0.5(4) . . . . ?
C12F C13F C14F C15F -1.1(5) . . . . ?
C13F C12F C25F N21F 173.6(3) . . . . ?
C13F C12F C25F C24F -10.8(5) . . . . ?
C13F C14F C15F C16F 1.1(5) . . . . ?
C14F C15F C16F N11F -0.3(5) . . . . ?
C16F N11F C12F C13F 0.4(4) . . . . ?
C16F N11F C12F C25F -179.7(2) . . . . ?
N21F N22F C23F C24F -1.0(4) . . . . ?
N21F N22F C26F C51F -86.7(3) . . . . ?
N22F N21F C25F C12F 175.9(2) . . . . ?
N22F N21F C25F C24F -0.6(3) . . . . ?
N22F C23F C24F C25F 0.6(4) . . . . ?
N22F C26F C51F C52F -0.6(4) . . . . ?
N22F C26F C51F C56F -177.7(3) . . . . ?
C23F N22F C26F C51F 85.1(4) . . . . ?
C23F C24F C25F C12F -175.9(3) . . . . ?
C23F C24F C25F N21F 0.0(4) . . . . ?
C25F C12F C13F C14F -179.5(3) . . . . ?
C25F N21F N22F C23F 0.9(3) . . . . ?
C25F N21F N22F C26F 173.9(3) . . . . ?
C26F N22F C23F C24F -173.7(3) . . . . ?
C26F C51F C52F C53F 179.8(3) . . . . ?
C26F C51F C56F C55F 178.0(3) . . . . ?
C26F C51F C56F C61F -0.5(4) . . . . ?
N31F C32F C33F C34F 0.7(5) . . . . ?
N31F C32F C45F N41F -2.6(4) . . . . ?
N31F C32F C45F C44F 179.4(3) . . . . ?
C32F N31F C36F C35F 1.4(4) . . . . ?
C32F C33F C34F C35F 1.8(5) . . . . ?
C33F C32F C45F N41F 176.4(3) . . . . ?
C33F C32F C45F C44F -1.6(5) . . . . ?
C33F C34F C35F C36F -2.6(5) . . . . ?
C34F C35F C36F N31F 1.0(5) . . . . ?
C36F N31F C32F C33F -2.3(4) . . . . ?
C36F N31F C32F C45F 176.7(3) . . . . ?
N41F N42F C43F C44F -0.1(3) . . . . ?
N41F N42F C46F C64F 91.2(3) . . . . ?
N42F N41F C45F C32F -178.2(2) . . . . ?
N42F N41F C45F C44F 0.1(3) . . . . ?
N42F C43F C44F C45F 0.1(3) . . . . ?
N42F C46F C64F C55F -174.1(2) . . . . ?
N42F C46F C64F C63F 6.4(4) . . . . ?
C43F N42F C46F C64F -87.1(3) . . . . ?
C43F C44F C45F C32F 177.9(3) . . . . ?
C43F C44F C45F N41F -0.2(3) . . . . ?
C45F C32F C33F C34F -178.2(3) . . . . ?
C45F N41F N42F C43F 0.0(3) . . . . ?
C45F N41F N42F C46F -178.5(2) . . . . ?
C46F N42F C43F C44F 178.4(3) . . . . ?
C51F C52F C53F C54F 2.8(5) . . . . ?
C51F C56F C61F C62F 177.6(3) . . . . ?
C52F C51F C56F C55F 0.9(4) . . . . ?
C52F C51F C56F C61F -177.7(3) . . . . ?
C52F C53F C54F C55F -0.2(5) . . . . ?
C53F C54F C55F C56F -1.9(5) . . . . ?
C53F C54F C55F C64F 175.0(3) . . . . ?
C54F C55F C56F C51F 1.6(4) . . . . ?
C54F C55F C56F C61F -179.8(3) . . . . ?
C54F C55F C64F C46F 0.6(4) . . . . ?
C54F C55F C64F C63F -179.9(3) . . . . ?
C55F C56F C61F C62F -0.9(4) . . . . ?
C56F C51F C52F C53F -3.1(5) . . . . ?
C56F C55F C64F C46F 177.6(3) . . . . ?
C56F C55F C64F C63F -3.0(4) . . . . ?
C56F C61F C62F C63F -1.6(5) . . . . ?
C61F C62F C63F C64F 1.8(5) . . . . ?
C62F C63F C64F C46F 179.9(3) . . . . ?
C62F C63F C64F C55F 0.5(5) . . . . ?
C64F C55F C56F C51F -175.5(3) . . . . ?
C64F C55F C56F C61F 3.2(4) . . . . ?
F92 B91 F93 B91 150.1(15) . . . 2_856 ?
F92 B91 F94 B91 -156.2(10) . . . 2_856 ?
F93 B91 F94 B91 -51.1(4) . . . 2_856 ?
F94 B91 F93 B91 40.6(8) . . . 2_856 ?
F94 B91 F93 B91 -82.2(12) 2_856 . . 2_856 ?
F94 B91 F94 B91 84.3(9) 2_856 . . 2_856 ?
C11G C12G C13G C14G -5.1(10) . . . . ?
C12G C11G C16G C15G 1.6(9) . . . . ?
C12G C11G C21G O22G -8.0(10) . . . . ?
C12G C11G C21G C23G 174.8(7) . . . . ?
C12G C13G C14G C15G 6.4(11) . . . . ?
C13G C14G C15G C16G -3.6(11) . . . . ?
C14G C15G C16G C11G -0.3(10) . . . . ?
C16G C11G C12G C13G 1.0(9) . . . . ?
C16G C11G C12G C31G 174.6(6) . . . . ?
C16G C11G C21G O22G 173.3(7) . . . . ?
C16G C11G C21G C23G -3.9(9) . . . . ?
C31G C12G C13G C14G -177.5(7) . . . . ?
C21G C11G C12G C13G -177.6(5) . . . . ?
C21G C11G C12G C31G -4.1(8) . . . . ?
C21G C11G C16G C15G -179.7(6) . . . . ?
C11H C12H C13H C14H -0.5(9) . . . . ?
C12H C11H C16H C15H 2.3(12) . . . . ?
C12H C11H C21H O22H -37.3(9) . . . . ?
C12H C11H C21H C23H 147.6(7) . . . . ?
C12H C13H C14H C15H 2.1(9) . . . . ?
C13H C14H C15H C16H -1.4(10) . . . . ?
C14H C15H C16H C11H -0.8(11) . . . . ?
C16H C11H C12H C13H -1.7(10) . . . . ?
C16H C11H C12H C31H 176.4(7) . . . . ?
C16H C11H C21H O22H 142.2(7) . . . . ?
C16H C11H C21H C23H -33.0(10) . . . . ?
C31H C12H C13H C14H -178.7(5) . . . . ?
C21H C11H C12H C13H 177.8(5) . . . . ?
C21H C11H C12H C31H -4.1(10) . . . . ?
C21H C11H C16H C15H -177.1(7) . . . . ?
C11I C12I C13I C14I 6.7(19) . . . . ?
C12I C11I C16I C15I 3(3) . . . . ?
C12I C11I C21I O22I 28(3) . . . . ?
C12I C11I C21I C23I -160.0(17) . . . . ?
C12I C13I C14I C15I -2.5(19) . . . . ?
C13I C14I C15I C16I -1(2) . . . . ?
C14I C15I C16I C11I 1(2) . . . . ?
C16I C11I C12I C13I -7(2) . . . . ?
C16I C11I C12I C31I 176.7(17) . . . . ?
C16I C11I C21I O22I -156.7(16) . . . . ?
C16I C11I C21I C23I 16(2) . . . . ?
C31I C12I C13I C14I -177.6(15) . . . . ?
C21I C11I C12I C13I 168.6(15) . . . . ?
C21I C11I C12I C31I -8(2) . . . . ?
C21I C11I C16I C15I -172.8(16) . . . . ?
C11J C12J C13J C14J -5.7(13) . . . . ?
C12J C11J C16J C15J -10.0(10) . . . . ?
C12J C11J C21J O22J 50.1(11) . . . . ?
C12J C11J C21J C23J -133.4(8) . . . . ?
C12J C13J C14J C15J 0.2(13) . . . . ?
C13J C14J C15J C16J 0.9(10) . . . . ?
C14J C15J C16J C11J 3.9(9) . . . . ?
C16J C11J C12J C13J 10.4(11) . . . . ?
C16J C11J C12J C31J -172.1(7) . . . . ?
C16J C11J C21J O22J -135.6(7) . . . . ?
C16J C11J C21J C23J 40.9(11) . . . . ?
C31J C12J C13J C14J 176.8(8) . . . . ?
C21J C11J C12J C13J -175.6(7) . . . . ?
C21J C11J C12J C31J 2.0(11) . . . . ?
C21J C11J C16J C15J 175.8(6) . . . . ?
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 -0.000 0.223 0.250 1497 512 '6.25(CH3OH), 0.375(BF4)'
2 -0.000 0.777 0.750 1497 512 '6.25(CH3OH), 0.375(BF4)'
3 0.205 0.842 0.458 16 1 ' '
4 0.205 0.158 0.958 17 1 ' '
5 0.500 0.723 0.250 1497 512 '6.25(CH3OH), 0.375(BF4)'
6 0.500 0.277 0.750 1497 512 '6.25(CH3OH), 0.375(BF4)'
7 0.295 0.342 0.042 16 1 ' '
8 0.295 0.658 0.542 17 1 ' '
9 0.705 0.342 0.458 16 1 ' '
10 0.705 0.658 0.958 17 1 ' '
11 0.795 0.842 0.042 16 1 ' '
12 0.795 0.158 0.542 17 1 ' '
