#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:24:58 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131824.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_4131824
loop_
_publ_author_name
'Cullen, William'
'Metherell, Alexander J.'
'Wragg, Ashley B.'
'Taylor, Christopher G. P.'
'Williams, Nicholas H.'
'Ward, Michael D.'
_publ_section_title
;
 Catalysis in a Cationic Coordination Cage Using a Cavity-Bound Guest and
 Surface-Bound Anions: Inhibition, Activation, and Autocatalysis.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2821
_journal_page_last               2828
_journal_paper_doi               10.1021/jacs.7b11334
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C174 H170 B0.5 Co4 F2 I7.5 N36 O14'
_chemical_formula_weight         4220.32
_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_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.126(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.939(3)
_cell_length_b                   29.973(2)
_cell_length_c                   40.400(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.31
_cell_volume                     39658(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            134155
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.895
_diffrn_reflns_theta_max         24.895
_diffrn_reflns_theta_min         0.921
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             16832
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.059
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2138
_refine_ls_number_reflns         34043
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1475P)²+854.6959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19605
_reflns_number_total             34043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b11334_si_003.cif
_cod_data_source_block           imw1949try1_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C174 H170 B0.50 Co4 F2 I7.50 N36 O14'
_cod_database_code               4131824
_shelx_shelxl_version_number     2014/7
_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_min   0.706
_shelx_estimated_absorpt_t_max   0.800
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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51032(4) 0.83804(5) 1.03016(4) 0.0247(3) Uani 1 1 d . . . . .
Co2 Co 0.09975(4) 0.98826(5) 0.86516(4) 0.0240(3) Uani 1 1 d . . . . .
Co3 Co 0.35309(4) 0.78435(5) 0.77550(3) 0.0232(3) Uani 1 1 d . . . . .
Co4 Co 0.22951(5) 0.46253(5) 0.88321(4) 0.0289(4) Uani 1 1 d . . . . .
I1 I 0.62849(3) 0.34256(3) 0.05461(2) 0.0412(2) Uani 1 1 d . . . . .
I2 I 0.85025(3) 0.26478(3) 0.14651(3) 0.0517(3) Uani 1 1 d . . . . .
I3 I 0.07005(3) 0.09097(3) 0.03667(2) 0.0470(3) Uani 1 1 d . . . . .
I4 I 0.67695(3) 0.04525(4) 0.06263(3) 0.0659(3) Uani 1 1 d . . . . .
I5 I 0.22713(4) 0.42228(4) 0.21724(3) 0.0788(4) Uani 1 1 d . . . . .
I6 I 0.49154(13) 0.0587(2) 0.14895(5) 0.0597(14) Uani 0.568(11) 1 d . . P A 1
I6' I 0.4697(3) 0.0837(3) 0.14899(7) 0.082(3) Uani 0.432(11) 1 d . . P A 2
I7 I 0.21313(6) 0.26900(7) 0.16037(5) 0.0634(6) Uani 0.5 1 d . . P . .
I8 I 0.05832(11) 0.02560(12) 0.22205(8) 0.1226(13) Uani 0.5 1 d . . P B 1
I8' I 0.1146(4) 0.1534(4) 0.1640(3) 0.211(5) Uani 0.25 1 d . . P C 2
I9 I 0.2229(2) 0.3027(2) 0.9788(3) 0.183(5) Uani 0.25 1 d . . P . .
B1 B 0.0000 0.1773(3) 0.7500 0.015(3) Uiso 1 2 d DS U P . .
F11 F 0.0314(4) 0.1530(4) 0.7413(5) 0.101(5) Uiso 1 1 d D U . . .
F12 F 0.0000 0.2199(3) 0.7500 0.052(5) Uiso 0.5 2 d DS U P . .
F13 F -0.0298(7) 0.1533(5) 0.7619(9) 0.016(6) Uiso 0.25 1 d D U P . .
F14 F 0.0257(5) 0.1876(6) 0.7851(4) 0.064(4) Uiso 0.5 1 d . U P . .
N11A N 0.1939(3) 0.4589(3) 0.9242(2) 0.030(2) Uani 1 1 d . . . . .
C12A C 0.2014(3) 0.4918(3) 0.9472(3) 0.026(2) Uani 1 1 d . . . . .
C13A C 0.1844(3) 0.4926(4) 0.9770(3) 0.032(3) Uani 1 1 d . . . . .
H13A H 0.1891 0.5170 0.9918 0.039 Uiso 1 1 calc R U . . .
C14A C 0.1607(4) 0.4576(4) 0.9846(3) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.1493 0.4568 1.0052 0.050 Uiso 1 1 calc R U . . .
C15A C 0.1537(4) 0.4236(5) 0.9622(3) 0.046(3) Uani 1 1 d . . . . .
H15A H 0.1371 0.3990 0.9670 0.055 Uiso 1 1 calc R U . . .
C16A C 0.1709(4) 0.4255(4) 0.9326(3) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.1660 0.4014 0.9174 0.050 Uiso 1 1 calc R U . . .
N21A N 0.2768(3) 0.5563(3) 0.9129(2) 0.025(2) Uani 1 1 d . . . . .
N22A N 0.2507(3) 0.5211(3) 0.9117(2) 0.024(2) Uani 1 1 d . . . . .
C23A C 0.2301(3) 0.5270(3) 0.9383(3) 0.024(2) Uani 1 1 d . . . . .
C24A C 0.2433(3) 0.5655(4) 0.9561(3) 0.029(3) Uani 1 1 d . . . . .
H24A H 0.2337 0.5768 0.9758 0.034 Uiso 1 1 calc R U . . .
C25A C 0.2727(4) 0.5829(4) 0.9388(3) 0.033(3) Uani 1 1 d . . . . .
H25A H 0.2878 0.6094 0.9443 0.040 Uiso 1 1 calc R U . . .
C26A C 0.3037(3) 0.5651(4) 0.8871(3) 0.029(3) Uani 1 1 d . . . . .
H26A H 0.3115 0.5365 0.8773 0.034 Uiso 1 1 calc R U . . .
H26B H 0.3289 0.5798 0.8972 0.034 Uiso 1 1 calc R U . . .
N31A N 0.3990(3) 0.7956(3) 0.7409(2) 0.026(2) Uani 1 1 d . . . . .
C32A C 0.3978(3) 0.7666(4) 0.7154(2) 0.026(2) Uani 1 1 d . . . . .
C33A C 0.4250(4) 0.7702(5) 0.6911(3) 0.042(3) Uani 1 1 d . . . . .
H33A H 0.4241 0.7492 0.6734 0.050 Uiso 1 1 calc R U . . .
C34A C 0.4528(4) 0.8045(5) 0.6931(3) 0.043(3) Uani 1 1 d . . . . .
H34A H 0.4711 0.8076 0.6766 0.052 Uiso 1 1 calc R U . . .
C35A C 0.4542(3) 0.8343(4) 0.7193(3) 0.035(3) Uani 1 1 d . . . . .
H35A H 0.4733 0.8582 0.7211 0.042 Uiso 1 1 calc R U . . .
C36A C 0.4270(4) 0.8286(4) 0.7427(3) 0.034(3) Uani 1 1 d . . . . .
H36A H 0.4281 0.8487 0.7609 0.041 Uiso 1 1 calc R U . . .
N41A N 0.3164(3) 0.6979(3) 0.7325(2) 0.027(2) Uani 1 1 d . . . . .
N42A N 0.3428(3) 0.7316(3) 0.7400(2) 0.028(2) Uani 1 1 d . . . . .
C43A C 0.3670(3) 0.7327(4) 0.7151(3) 0.027(3) Uani 1 1 d . . . . .
C44A C 0.3550(4) 0.6989(4) 0.6916(3) 0.034(3) Uani 1 1 d . . . . .
H44A H 0.3668 0.6923 0.6717 0.040 Uiso 1 1 calc R U . . .
C45A C 0.3230(4) 0.6776(4) 0.7038(3) 0.043(3) Uani 1 1 d . . . . .
H45A H 0.3081 0.6531 0.6938 0.051 Uiso 1 1 calc R U . . .
C46A C 0.2895(4) 0.6828(3) 0.7564(3) 0.030(3) Uani 1 1 d . . . . .
H46A H 0.2660 0.6671 0.7444 0.036 Uiso 1 1 calc R U . . .
H46B H 0.2789 0.7092 0.7675 0.036 Uiso 1 1 calc R U . . .
C51A C 0.2829(4) 0.5948(3) 0.8597(3) 0.027(3) Uani 1 1 d . . . . .
C52A C 0.2442(3) 0.6091(4) 0.8607(3) 0.031(3) Uani 1 1 d . . . . .
H52A H 0.2295 0.6003 0.8787 0.037 Uiso 1 1 calc R U . . .
C53A C 0.2254(4) 0.6370(4) 0.8356(3) 0.036(3) Uani 1 1 d . . . . .
H53A H 0.1981 0.6466 0.8366 0.044 Uiso 1 1 calc R U . . .
C54A C 0.2460(3) 0.6502(4) 0.8100(3) 0.030(3) Uani 1 1 d . . . . .
H54A H 0.2327 0.6687 0.7931 0.036 Uiso 1 1 calc R U . . .
C55A C 0.2874(3) 0.6367(3) 0.8081(3) 0.027(3) Uani 1 1 d . . . . .
C56A C 0.3060(3) 0.6079(3) 0.8337(3) 0.022(2) Uani 1 1 d . . . . .
C61A C 0.3469(3) 0.5944(4) 0.8314(3) 0.029(3) Uani 1 1 d . . . . .
H61A H 0.3600 0.5750 0.8477 0.035 Uiso 1 1 calc R U . . .
C62A C 0.3675(3) 0.6088(4) 0.8062(3) 0.029(3) Uani 1 1 d . . . . .
H62A H 0.3946 0.5987 0.8048 0.035 Uiso 1 1 calc R U . . .
C63A C 0.3494(4) 0.6384(4) 0.7821(3) 0.031(3) Uani 1 1 d . . . . .
H63A H 0.3649 0.6491 0.7651 0.038 Uiso 1 1 calc R U . . .
C64A C 0.3100(3) 0.6520(3) 0.7827(3) 0.024(2) Uani 1 1 d . . . . .
N11B N 0.3927(3) 0.7441(3) 0.8076(2) 0.023(2) Uani 1 1 d . . . . .
C12B C 0.3770(3) 0.7298(3) 0.8357(3) 0.025(2) Uani 1 1 d . . . . .
C13B C 0.3993(3) 0.7039(3) 0.8587(2) 0.025(2) Uani 1 1 d . . . . .
H13B H 0.3877 0.6937 0.8779 0.030 Uiso 1 1 calc R U . . .
C14B C 0.4386(4) 0.6927(4) 0.8539(3) 0.036(3) Uani 1 1 d . . . . .
H14B H 0.4548 0.6758 0.8703 0.043 Uiso 1 1 calc R U . . .
C15B C 0.4545(4) 0.7059(4) 0.8256(3) 0.032(3) Uani 1 1 d . . . . .
H15B H 0.4814 0.6976 0.8216 0.038 Uiso 1 1 calc R U . . .
C16B C 0.4307(4) 0.7311(4) 0.8033(3) 0.032(3) Uani 1 1 d . . . . .
H16B H 0.4417 0.7400 0.7835 0.038 Uiso 1 1 calc R U . . .
N21B N 0.2754(3) 0.7688(3) 0.8229(2) 0.025(2) Uani 1 1 d . . . . .
N22B N 0.3138(3) 0.7644(3) 0.8133(2) 0.025(2) Uani 1 1 d . . . . .
C23B C 0.3349(3) 0.7409(3) 0.8380(2) 0.024(2) Uani 1 1 d . . . . .
C24B C 0.3093(4) 0.7303(4) 0.8629(3) 0.031(3) Uani 1 1 d . . . . .
H24B H 0.3163 0.7139 0.8828 0.037 Uiso 1 1 calc R U . . .
C25B C 0.2724(4) 0.7485(4) 0.8519(3) 0.031(3) Uani 1 1 d . . . . .
H25B H 0.2485 0.7471 0.8631 0.038 Uiso 1 1 calc R U . . .
C26B C 0.2442(3) 0.7950(3) 0.8050(3) 0.022(2) Uani 1 1 d . . . . .
H26C H 0.2172 0.7828 0.8090 0.027 Uiso 1 1 calc R U . . .
H26D H 0.2468 0.7928 0.7809 0.027 Uiso 1 1 calc R U . . .
N31B N 0.0472(3) 1.0286(3) 0.8468(2) 0.033(2) Uani 1 1 d . . . . .
C32B C 0.0523(3) 1.0530(4) 0.8196(3) 0.030(3) Uani 1 1 d . . . . .
C33B C 0.0223(4) 1.0816(4) 0.8052(3) 0.047(3) Uani 1 1 d . . . . .
H33B H 0.0262 1.0979 0.7857 0.056 Uiso 1 1 calc R U . . .
C34B C -0.0141(4) 1.0860(5) 0.8206(4) 0.053(4) Uani 1 1 d . . . . .
H34B H -0.0352 1.1054 0.8114 0.064 Uiso 1 1 calc R U . . .
C35B C -0.0189(4) 1.0619(4) 0.8487(3) 0.047(4) Uani 1 1 d . . . . .
H35B H -0.0431 1.0645 0.8593 0.056 Uiso 1 1 calc R U . . .
C36B C 0.0124(4) 1.0338(4) 0.8612(3) 0.045(3) Uani 1 1 d . . . . .
H36B H 0.0092 1.0173 0.8809 0.054 Uiso 1 1 calc R U . . .
N41B N 0.1523(3) 1.0241(3) 0.8054(2) 0.026(2) Uani 1 1 d . . . . .
N42B N 0.1186(3) 1.0199(3) 0.8214(2) 0.028(2) Uani 1 1 d . . . . .
C43B C 0.0915(3) 1.0495(3) 0.8068(3) 0.025(2) Uani 1 1 d . . . . .
C44B C 0.1089(4) 1.0721(4) 0.7816(3) 0.032(3) Uani 1 1 d . . . . .
H44B H 0.0963 1.0945 0.7674 0.039 Uiso 1 1 calc R U . . .
C45B C 0.1469(4) 1.0558(4) 0.7815(3) 0.034(3) Uani 1 1 d . . . . .
H45B H 0.1665 1.0649 0.7672 0.041 Uiso 1 1 calc R U . . .
C46B C 0.1886(3) 0.9977(3) 0.8144(3) 0.023(2) Uani 1 1 d . . . . .
H46C H 0.1938 0.9967 0.8390 0.027 Uiso 1 1 calc R U . . .
H46D H 0.2121 1.0127 0.8059 0.027 Uiso 1 1 calc R U . . .
C51B C 0.2462(3) 0.8448(4) 0.8154(3) 0.026(2) Uani 1 1 d . . . . .
C52B C 0.2770(3) 0.8589(4) 0.8376(3) 0.026(2) Uani 1 1 d . . . . .
H52B H 0.2970 0.8383 0.8468 0.031 Uiso 1 1 calc R U . . .
C53B C 0.2796(4) 0.9044(4) 0.8472(3) 0.032(3) Uani 1 1 d . . . . .
H53B H 0.3015 0.9140 0.8627 0.038 Uiso 1 1 calc R U . . .
C54B C 0.2514(3) 0.9340(4) 0.8348(3) 0.029(3) Uani 1 1 d . . . . .
H54B H 0.2545 0.9645 0.8410 0.035 Uiso 1 1 calc R U . . .
C55B C 0.2177(3) 0.9212(3) 0.8128(2) 0.022(2) Uani 1 1 d . . . . .
C56B C 0.2155(3) 0.8747(3) 0.8021(2) 0.022(2) Uani 1 1 d . . . . .
C61B C 0.1825(3) 0.8611(4) 0.7792(3) 0.028(3) Uani 1 1 d . . . . .
H61B H 0.1807 0.8312 0.7716 0.034 Uiso 1 1 calc R U . . .
C62B C 0.1533(3) 0.8911(4) 0.7682(3) 0.029(3) Uani 1 1 d . . . . .
H62B H 0.1314 0.8818 0.7525 0.035 Uiso 1 1 calc R U . . .
C63B C 0.1542(3) 0.9358(3) 0.7794(3) 0.024(2) Uani 1 1 d . . . . .
H63B H 0.1328 0.9557 0.7716 0.029 Uiso 1 1 calc R U . . .
C64B C 0.1859(3) 0.9507(3) 0.8014(3) 0.024(2) Uani 1 1 d . . . . .
N11C N 0.3088(3) 0.8269(3) 0.7480(2) 0.027(2) Uani 1 1 d . . . . .
C12C C 0.3105(3) 0.8702(4) 0.7567(3) 0.029(3) Uani 1 1 d . . . . .
C13C C 0.2817(4) 0.9005(4) 0.7420(3) 0.037(3) Uani 1 1 d . . . . .
H13C H 0.2837 0.9311 0.7480 0.044 Uiso 1 1 calc R U . . .
C14C C 0.2515(4) 0.8874(5) 0.7197(3) 0.043(3) Uani 1 1 d . . . . .
H14C H 0.2315 0.9078 0.7102 0.051 Uiso 1 1 calc R U . . .
C15C C 0.2502(4) 0.8424(5) 0.7109(3) 0.050(4) Uani 1 1 d . . . . .
H15C H 0.2292 0.8316 0.6949 0.060 Uiso 1 1 calc R U . . .
C16C C 0.2793(4) 0.8135(4) 0.7256(3) 0.035(3) Uani 1 1 d . . . . .
H16C H 0.2782 0.7830 0.7193 0.041 Uiso 1 1 calc R U . . .
N21C N 0.3969(3) 0.8712(3) 0.8157(2) 0.035(2) Uani 1 1 d . . . . .
N22C N 0.3663(3) 0.8499(3) 0.7956(2) 0.029(2) Uani 1 1 d . . . . .
C23C C 0.3439(4) 0.8824(3) 0.7811(3) 0.028(3) Uani 1 1 d . . . . .
C24C C 0.3594(4) 0.9251(4) 0.7920(3) 0.044(3) Uani 1 1 d . . . . .
H24C H 0.3490 0.9536 0.7853 0.053 Uiso 1 1 calc R U . . .
C25C C 0.3917(5) 0.9158(4) 0.8138(4) 0.047(4) Uani 1 1 d . . . . .
H25C H 0.4084 0.9373 0.8261 0.057 Uiso 1 1 calc R U . . .
C26C C 0.4267(4) 0.8463(4) 0.8373(3) 0.037(3) Uani 1 1 d . . . . .
H26E H 0.4518 0.8644 0.8418 0.045 Uiso 1 1 calc R U . . .
H26F H 0.4339 0.8187 0.8257 0.045 Uiso 1 1 calc R U . . .
N31C N 0.5543(3) 0.8025(3) 1.0627(3) 0.036(2) Uani 1 1 d . . . . .
C32C C 0.5523(4) 0.7573(4) 1.0605(3) 0.039(3) Uani 1 1 d . . . . .
C33C C 0.5819(4) 0.7312(5) 1.0786(4) 0.055(4) Uani 1 1 d . . . . .
H33C H 0.5811 0.6997 1.0763 0.066 Uiso 1 1 calc R U . . .
C34C C 0.6110(5) 0.7500(6) 1.0990(4) 0.066(5) Uani 1 1 d . . . . .
H34C H 0.6306 0.7318 1.1117 0.079 Uiso 1 1 calc R U . . .
C35C C 0.6133(4) 0.7958(6) 1.1020(4) 0.061(4) Uani 1 1 d . . . . .
H35C H 0.6343 0.8097 1.1164 0.073 Uiso 1 1 calc R U . . .
C36C C 0.5839(4) 0.8207(5) 1.0834(3) 0.045(3) Uani 1 1 d . . . . .
H36C H 0.5848 0.8523 1.0855 0.054 Uiso 1 1 calc R U . . .
N41C N 0.4652(3) 0.7440(3) 1.0042(2) 0.030(2) Uani 1 1 d . . . . .
N42C N 0.4932(3) 0.7690(3) 1.0221(2) 0.030(2) Uani 1 1 d . . . . .
C43C C 0.5187(4) 0.7406(4) 1.0387(3) 0.034(3) Uani 1 1 d . . . . .
C44C C 0.5074(4) 0.6961(4) 1.0302(3) 0.042(3) Uani 1 1 d . . . . .
H44C H 0.5207 0.6694 1.0379 0.050 Uiso 1 1 calc R U . . .
C45C C 0.4735(4) 0.7002(4) 1.0087(4) 0.043(3) Uani 1 1 d . . . . .
H45C H 0.4579 0.6763 0.9984 0.051 Uiso 1 1 calc R U . . .
C46C C 0.4344(3) 0.7638(4) 0.9812(3) 0.025(2) Uani 1 1 d . . . . .
H46E H 0.4259 0.7925 0.9905 0.030 Uiso 1 1 calc R U . . .
H46F H 0.4103 0.7440 0.9785 0.030 Uiso 1 1 calc R U . . .
C51C C 0.4113(3) 0.8340(4) 0.8698(3) 0.029(3) Uani 1 1 d . . . . .
C52C C 0.3750(3) 0.8490(4) 0.8789(3) 0.034(3) Uani 1 1 d . . . . .
H52C H 0.3590 0.8684 0.8642 0.040 Uiso 1 1 calc R U . . .
C53C C 0.3604(4) 0.8376(4) 0.9080(3) 0.034(3) Uani 1 1 d . . . . .
H53C H 0.3343 0.8476 0.9127 0.041 Uiso 1 1 calc R U . . .
C54C C 0.3835(3) 0.8120(4) 0.9305(3) 0.034(3) Uani 1 1 d . . . . .
H54C H 0.3732 0.8041 0.9508 0.041 Uiso 1 1 calc R U . . .
C55C C 0.4226(3) 0.7968(3) 0.9241(3) 0.025(3) Uani 1 1 d . . . . .
C56C C 0.4366(3) 0.8075(4) 0.8928(3) 0.032(3) Uani 1 1 d . . . . .
C61C C 0.4758(4) 0.7918(4) 0.8862(3) 0.034(3) Uani 1 1 d . . . . .
H61C H 0.4855 0.7989 0.8655 0.041 Uiso 1 1 calc R U . . .
C62C C 0.4996(4) 0.7669(4) 0.9087(3) 0.031(3) Uani 1 1 d . . . . .
H62C H 0.5250 0.7559 0.9031 0.038 Uiso 1 1 calc R U . . .
C63C C 0.4871(3) 0.7572(4) 0.9401(3) 0.031(3) Uani 1 1 d . . . . .
H63C H 0.5044 0.7408 0.9561 0.037 Uiso 1 1 calc R U . . .
C64C C 0.4483(3) 0.7723(4) 0.9476(3) 0.031(3) Uani 1 1 d . . . . .
N11D N 0.5488(3) 0.8338(3) 0.9898(3) 0.035(2) Uani 1 1 d . . . . .
C12D C 0.5349(3) 0.8549(3) 0.9617(3) 0.026(3) Uani 1 1 d . . . . .
C13D C 0.5554(4) 0.8542(4) 0.9331(3) 0.040(3) Uani 1 1 d . . . . .
H13D H 0.5449 0.8700 0.9136 0.048 Uiso 1 1 calc R U . . .
C14D C 0.5915(4) 0.8301(4) 0.9337(4) 0.045(3) Uani 1 1 d . . . . .
H14D H 0.6061 0.8288 0.9147 0.054 Uiso 1 1 calc R U . . .
C15D C 0.6055(4) 0.8082(5) 0.9626(4) 0.057(4) Uani 1 1 d . . . . .
H15D H 0.6299 0.7911 0.9637 0.069 Uiso 1 1 calc R U . . .
C16D C 0.5837(4) 0.8113(4) 0.9906(4) 0.052(4) Uani 1 1 d . . . . .
H16D H 0.5941 0.7968 1.0106 0.062 Uiso 1 1 calc R U . . .
N21D N 0.4382(3) 0.8887(3) 0.9815(2) 0.0202(19) Uani 1 1 d . . . . .
N22D N 0.4748(2) 0.8688(3) 0.9890(2) 0.0206(19) Uani 1 1 d . . . . .
C23D C 0.4955(3) 0.8749(3) 0.9622(3) 0.027(3) Uani 1 1 d . . . . .
C24D C 0.4715(3) 0.8990(3) 0.9381(3) 0.026(3) Uani 1 1 d . . . . .
H24D H 0.4787 0.9082 0.9170 0.032 Uiso 1 1 calc R U . . .
C25D C 0.4354(4) 0.9069(3) 0.9508(3) 0.028(3) Uani 1 1 d . . . . .
H25D H 0.4126 0.9224 0.9400 0.033 Uiso 1 1 calc R U . . .
C26D C 0.4079(3) 0.8883(3) 1.0047(3) 0.026(2) Uani 1 1 d . . . . .
H26G H 0.4097 0.8597 1.0171 0.032 Uiso 1 1 calc R U . . .
H26H H 0.3804 0.8901 0.9922 0.032 Uiso 1 1 calc R U . . .
N31D N 0.2680(3) 0.4728(3) 0.8445(2) 0.034(2) Uani 1 1 d . . . . .
C32D C 0.2522(4) 0.4963(4) 0.8183(3) 0.033(3) Uani 1 1 d . . . . .
C33D C 0.2736(4) 0.5072(4) 0.7923(3) 0.044(3) Uani 1 1 d . . . . .
H33D H 0.2609 0.5238 0.7740 0.052 Uiso 1 1 calc R U . . .
C34D C 0.3144(4) 0.4938(4) 0.7929(3) 0.044(3) Uani 1 1 d . . . . .
H34D H 0.3303 0.5017 0.7755 0.053 Uiso 1 1 calc R U . . .
C35D C 0.3301(4) 0.4693(5) 0.8188(4) 0.048(4) Uani 1 1 d . . . . .
H35D H 0.3571 0.4582 0.8194 0.058 Uiso 1 1 calc R U . . .
C36D C 0.3071(4) 0.4600(5) 0.8450(3) 0.046(4) Uani 1 1 d . . . . .
H36D H 0.3195 0.4442 0.8638 0.055 Uiso 1 1 calc R U . . .
N41D N 0.1509(3) 0.5080(3) 0.8401(2) 0.033(2) Uani 1 1 d . . . . .
N42D N 0.1910(3) 0.4970(3) 0.8468(2) 0.033(2) Uani 1 1 d . . . . .
C43D C 0.2088(4) 0.5072(4) 0.8195(3) 0.034(3) Uani 1 1 d . . . . .
C44D C 0.1810(5) 0.5259(5) 0.7954(3) 0.052(4) Uani 1 1 d . . . . .
H44D H 0.1861 0.5363 0.7740 0.063 Uiso 1 1 calc R U . . .
C45D C 0.1442(4) 0.5264(5) 0.8091(3) 0.049(4) Uani 1 1 d . . . . .
H45D H 0.1189 0.5375 0.7988 0.058 Uiso 1 1 calc R U . . .
C46D C 0.1223(4) 0.5050(4) 0.8652(3) 0.035(3) Uani 1 1 d . . . . .
H46G H 0.1267 0.4763 0.8772 0.042 Uiso 1 1 calc R U . . .
H46H H 0.0941 0.5048 0.8539 0.042 Uiso 1 1 calc R U . . .
C51D C 0.4135(3) 0.9270(3) 1.0294(3) 0.025(2) Uani 1 1 d . . . . .
C52D C 0.4386(4) 0.9625(3) 1.0256(3) 0.029(3) Uani 1 1 d . . . . .
H52D H 0.4535 0.9636 1.0067 0.034 Uiso 1 1 calc R U . . .
C53D C 0.4430(3) 0.9975(3) 1.0490(3) 0.027(3) Uani 1 1 d . . . . .
H53D H 0.4606 1.0218 1.0457 0.032 Uiso 1 1 calc R U . . .
C54D C 0.4223(3) 0.9967(3) 1.0763(3) 0.025(2) Uani 1 1 d . . . . .
H54D H 0.4261 1.0201 1.0922 0.030 Uiso 1 1 calc R U . . .
C55D C 0.3946(3) 0.9607(4) 1.0816(3) 0.027(3) Uani 1 1 d . . . . .
C56D C 0.3903(3) 0.9251(3) 1.0580(3) 0.024(2) Uani 1 1 d . . . . .
C61D C 0.3644(3) 0.8888(3) 1.0636(3) 0.028(3) Uani 1 1 d . . . . .
H61D H 0.3603 0.8657 1.0475 0.033 Uiso 1 1 calc R U . . .
C62D C 0.3455(3) 0.8869(4) 1.0914(3) 0.028(3) Uani 1 1 d . . . . .
H62D H 0.3286 0.8620 1.0949 0.033 Uiso 1 1 calc R U . . .
C63D C 0.3501(3) 0.9201(4) 1.1150(3) 0.028(3) Uani 1 1 d . . . . .
H63D H 0.3371 0.9174 1.1348 0.033 Uiso 1 1 calc R U . . .
C64D C 0.3736(3) 0.9579(4) 1.1101(3) 0.025(2) Uani 1 1 d . . . . .
N11E N 0.0790(3) 0.9303(3) 0.8391(2) 0.030(2) Uani 1 1 d . . . . .
C12E C 0.1015(4) 0.8928(4) 0.8448(3) 0.030(3) Uani 1 1 d . . . . .
C13E C 0.0901(4) 0.8516(4) 0.8311(3) 0.038(3) Uani 1 1 d . . . . .
H13E H 0.1064 0.8259 0.8363 0.046 Uiso 1 1 calc R U . . .
C14E C 0.0553(4) 0.8491(5) 0.8100(4) 0.051(4) Uani 1 1 d . . . . .
H14E H 0.0467 0.8215 0.8001 0.061 Uiso 1 1 calc R U . . .
C15E C 0.0326(4) 0.8871(5) 0.8032(3) 0.048(4) Uani 1 1 d . . . . .
H15E H 0.0081 0.8860 0.7884 0.057 Uiso 1 1 calc R U . . .
C16E C 0.0454(4) 0.9268(4) 0.8177(3) 0.044(3) Uani 1 1 d . . . . .
H16E H 0.0297 0.9529 0.8124 0.053 Uiso 1 1 calc R U . . .
N21E N 0.1862(3) 0.9373(3) 0.8952(2) 0.026(2) Uani 1 1 d . . . . .
N22E N 0.1486(3) 0.9409(3) 0.8780(2) 0.024(2) Uani 1 1 d . . . . .
C23E C 0.1397(4) 0.8999(3) 0.8660(3) 0.026(3) Uani 1 1 d . . . . .
C24E C 0.1716(4) 0.8706(4) 0.8764(3) 0.032(3) Uani 1 1 d . . . . .
H24E H 0.1730 0.8396 0.8716 0.038 Uiso 1 1 calc R U . . .
C25E C 0.2000(4) 0.8954(4) 0.8946(3) 0.029(3) Uani 1 1 d . . . . .
H25E H 0.2253 0.8848 0.9053 0.035 Uiso 1 1 calc R U . . .
C26E C 0.2043(3) 0.9738(4) 0.9151(3) 0.028(3) Uani 1 1 d . . . . .
H26I H 0.1971 1.0024 0.9037 0.034 Uiso 1 1 calc R U . . .
H26J H 0.2344 0.9708 0.9172 0.034 Uiso 1 1 calc R U . . .
N31E N 0.2038(3) 0.4005(3) 0.8617(2) 0.036(2) Uani 1 1 d . . . . .
C32E C 0.2236(4) 0.3632(4) 0.8721(3) 0.042(3) Uani 1 1 d . . . . .
C33E C 0.2091(5) 0.3213(4) 0.8646(4) 0.052(4) Uani 1 1 d . . . . .
H33E H 0.2243 0.2958 0.8723 0.063 Uiso 1 1 calc R U . . .
C34E C 0.1729(5) 0.3166(4) 0.8460(3) 0.053(4) Uani 1 1 d . . . . .
H34E H 0.1621 0.2877 0.8410 0.063 Uiso 1 1 calc R U . . .
C35E C 0.1514(4) 0.3543(4) 0.8340(3) 0.041(3) Uani 1 1 d . . . . .
H35E H 0.1264 0.3521 0.8201 0.049 Uiso 1 1 calc R U . . .
C36E C 0.1684(4) 0.3953(4) 0.8435(3) 0.039(3) Uani 1 1 d . . . . .
H36E H 0.1536 0.4214 0.8363 0.047 Uiso 1 1 calc R U . . .
N41E N 0.3065(3) 0.4107(4) 0.9225(3) 0.046(3) Uani 1 1 d . . . . .
N42E N 0.2693(3) 0.4126(3) 0.9050(2) 0.036(2) Uani 1 1 d . . . . .
C43E C 0.2619(4) 0.3702(4) 0.8927(3) 0.041(3) Uani 1 1 d . . . . .
C44E C 0.2946(5) 0.3431(5) 0.9033(4) 0.066(5) Uani 1 1 d . . . . .
H44E H 0.2971 0.3122 0.8987 0.079 Uiso 1 1 calc R U . . .
C45E C 0.3226(5) 0.3693(5) 0.9218(4) 0.065(5) Uani 1 1 d . . . . .
H45E H 0.3485 0.3601 0.9322 0.079 Uiso 1 1 calc R U . . .
C46E C 0.3218(4) 0.4484(4) 0.9432(3) 0.038(3) Uani 1 1 d . . . . .
H46I H 0.3153 0.4766 0.9310 0.045 Uiso 1 1 calc R U . . .
H46J H 0.3519 0.4463 0.9477 0.045 Uiso 1 1 calc R U . . .
C51E C 0.1900(3) 0.9749(3) 0.9498(3) 0.023(2) Uani 1 1 d . . . . .
C52E C 0.1663(3) 0.9415(3) 0.9601(3) 0.025(2) Uani 1 1 d . . . . .
H52E H 0.1597 0.9167 0.9459 0.030 Uiso 1 1 calc R U . . .
C53E C 0.1511(3) 0.9433(4) 0.9919(3) 0.029(3) Uani 1 1 d . . . . .
H53E H 0.1348 0.9197 0.9990 0.035 Uiso 1 1 calc R U . . .
C54E C 0.1601(3) 0.9795(4) 1.0121(3) 0.029(3) Uani 1 1 d . . . . .
H54E H 0.1489 0.9815 1.0328 0.035 Uiso 1 1 calc R U . . .
C55E C 0.1856(3) 1.0135(4) 1.0028(3) 0.026(2) Uani 1 1 d . . . . .
C56E C 0.2018(3) 1.0116(3) 0.9714(3) 0.026(2) Uani 1 1 d . . . . .
C61E C 0.2283(3) 1.0455(4) 0.9625(3) 0.033(3) Uani 1 1 d . . . . .
H61E H 0.2395 1.0445 0.9418 0.040 Uiso 1 1 calc R U . . .
C62E C 0.2379(4) 1.0806(4) 0.9850(4) 0.050(4) Uani 1 1 d . . . . .
H62E H 0.2556 1.1036 0.9792 0.060 Uiso 1 1 calc R U . . .
C63E C 0.2227(4) 1.0824(4) 1.0146(3) 0.039(3) Uani 1 1 d . . . . .
H63E H 0.2304 1.1065 1.0292 0.047 Uiso 1 1 calc R U . . .
C64E C 0.1966(4) 1.0505(4) 1.0244(3) 0.036(3) Uani 1 1 d . . . . .
N11F N 0.5328(3) 0.9036(3) 1.0468(2) 0.026(2) Uani 1 1 d . . . . .
C12F C 0.5192(3) 0.9177(3) 1.0755(3) 0.025(2) Uani 1 1 d . . . . .
C13F C 0.5334(4) 0.9564(4) 1.0906(3) 0.037(3) Uani 1 1 d . . . . .
H13F H 0.5237 0.9658 1.1108 0.044 Uiso 1 1 calc R U . . .
C14F C 0.5619(4) 0.9817(4) 1.0763(3) 0.040(3) Uani 1 1 d . . . . .
H14F H 0.5722 1.0085 1.0865 0.048 Uiso 1 1 calc R U . . .
C15F C 0.5751(4) 0.9673(4) 1.0469(3) 0.037(3) Uani 1 1 d . . . . .
H15F H 0.5945 0.9842 1.0363 0.045 Uiso 1 1 calc R U . . .
C16F C 0.5596(3) 0.9274(4) 1.0329(3) 0.033(3) Uani 1 1 d . . . . .
H16F H 0.5688 0.9172 1.0127 0.040 Uiso 1 1 calc R U . . .
N21F N 0.4482(3) 0.8342(3) 1.0903(2) 0.023(2) Uani 1 1 d . . . . .
N22F N 0.4761(3) 0.8525(3) 1.0721(2) 0.023(2) Uani 1 1 d . . . . .
C23F C 0.4889(3) 0.8899(4) 1.0888(3) 0.026(2) Uani 1 1 d . . . . .
C24F C 0.4696(4) 0.8941(4) 1.1178(3) 0.035(3) Uani 1 1 d . . . . .
H24F H 0.4733 0.9170 1.1341 0.042 Uiso 1 1 calc R U . . .
C25F C 0.4442(4) 0.8583(4) 1.1176(3) 0.032(3) Uani 1 1 d . . . . .
H25F H 0.4266 0.8515 1.1341 0.038 Uiso 1 1 calc R U . . .
C26F C 0.4283(3) 0.7917(3) 1.0810(3) 0.023(2) Uani 1 1 d . . . . .
H26K H 0.4250 0.7890 1.0565 0.028 Uiso 1 1 calc R U . . .
H26L H 0.4007 0.7915 1.0887 0.028 Uiso 1 1 calc R U . . .
N31F N 0.1225(3) 1.0428(3) 0.8954(2) 0.028(2) Uani 1 1 d . . . . .
C32F C 0.1084(3) 1.0459(3) 0.9256(3) 0.027(3) Uani 1 1 d . . . . .
C33F C 0.1204(4) 1.0802(4) 0.9470(3) 0.034(3) Uani 1 1 d . . . . .
H33F H 0.1112 1.0812 0.9685 0.040 Uiso 1 1 calc R U . . .
C34F C 0.1460(4) 1.1133(4) 0.9373(4) 0.044(3) Uani 1 1 d . . . . .
H34F H 0.1539 1.1374 0.9519 0.053 Uiso 1 1 calc R U . . .
C35F C 0.1596(4) 1.1111(4) 0.9071(4) 0.046(3) Uani 1 1 d . . . . .
H35F H 0.1767 1.1338 0.8998 0.055 Uiso 1 1 calc R U . . .
C36F C 0.1480(4) 1.0750(4) 0.8867(3) 0.036(3) Uani 1 1 d . . . . .
H36F H 0.1584 1.0728 0.8657 0.044 Uiso 1 1 calc R U . . .
N41F N 0.0418(3) 0.9537(3) 0.9220(2) 0.028(2) Uani 1 1 d . . . . .
N42F N 0.0712(3) 0.9784(3) 0.9103(2) 0.024(2) Uani 1 1 d . . . . .
C43F C 0.0791(4) 1.0103(3) 0.9326(3) 0.029(3) Uani 1 1 d . . . . .
C44F C 0.0559(4) 1.0060(4) 0.9586(3) 0.034(3) Uani 1 1 d . . . . .
H44F H 0.0566 1.0244 0.9778 0.041 Uiso 1 1 calc R U . . .
C45F C 0.0315(4) 0.9699(4) 0.9513(3) 0.038(3) Uani 1 1 d . . . . .
H45F H 0.0114 0.9583 0.9641 0.046 Uiso 1 1 calc R U . . .
C46F C 0.0262(4) 0.9126(3) 0.9057(3) 0.029(3) Uani 1 1 d . . . . .
H46K H 0.0258 0.9161 0.8813 0.035 Uiso 1 1 calc R U . . .
H46L H -0.0023 0.9078 0.9107 0.035 Uiso 1 1 calc R U . . .
C51F C 0.4519(3) 0.7521(3) 1.0957(3) 0.023(2) Uani 1 1 d . . . . .
C52F C 0.4852(3) 0.7563(4) 1.1182(3) 0.028(3) Uani 1 1 d . . . . .
H52F H 0.4941 0.7852 1.1254 0.034 Uiso 1 1 calc R U . . .
C53F C 0.5069(4) 0.7184(4) 1.1311(3) 0.033(3) Uani 1 1 d . . . . .
H53F H 0.5296 0.7218 1.1475 0.039 Uiso 1 1 calc R U . . .
C54F C 0.4951(3) 0.6771(4) 1.1201(3) 0.033(3) Uani 1 1 d . . . . .
H54F H 0.5105 0.6519 1.1282 0.040 Uiso 1 1 calc R U . . .
C55F C 0.0395(3) 0.8293(3) 0.9031(3) 0.023(2) Uani 1 1 d . . . . .
C56F C 0.4379(3) 0.7088(3) 1.0851(3) 0.026(3) Uani 1 1 d . . . . .
C61F C 0.4029(3) 0.7030(4) 1.0618(3) 0.026(2) Uani 1 1 d . . . . .
H61F H 0.3867 0.7281 1.0547 0.031 Uiso 1 1 calc R U . . .
C62F C 0.1076(3) 0.8376(4) 0.9503(3) 0.031(3) Uani 1 1 d . . . . .
H62F H 0.1312 0.8408 0.9658 0.037 Uiso 1 1 calc R U . . .
C63F C 0.0840(3) 0.8760(3) 0.9403(3) 0.026(2) Uani 1 1 d . . . . .
H63F H 0.0911 0.9042 0.9501 0.031 Uiso 1 1 calc R U . . .
C64F C 0.0509(3) 0.8725(4) 0.9164(3) 0.029(3) Uani 1 1 d . . . . .
O1S O 0.2230(6) 0.7483(6) 0.9225(4) 0.143(7) Uani 1 1 d . . . . .
H1S H 0.2277 0.7640 0.9397 0.215 Uiso 1 1 calc R U . . .
C2S C 0.2391(6) 0.7051(5) 0.9288(4) 0.072(5) Uani 1 1 d . . . . .
H2S1 H 0.2651 0.7073 0.9430 0.108 Uiso 1 1 calc R U . . .
H2S2 H 0.2438 0.6909 0.9077 0.108 Uiso 1 1 calc R U . . .
H2S3 H 0.2198 0.6873 0.9400 0.108 Uiso 1 1 calc R U . . .
O11S O 0.3451(3) 0.7958(3) 0.0106(3) 0.058(3) Uani 1 1 d . . . . .
H11S H 0.3700 0.7912 0.0091 0.088 Uiso 1 1 calc R U . . .
C12S C 0.3230(5) 0.7589(6) -0.0005(4) 0.067(5) Uani 1 1 d . . . . .
H12A H 0.3043 0.7507 0.0158 0.101 Uiso 1 1 calc R U . . .
H12B H 0.3417 0.7340 -0.0033 0.101 Uiso 1 1 calc R U . . .
H12C H 0.3073 0.7656 -0.0219 0.101 Uiso 1 1 calc R U . . .
O21S O 0.4171(5) 0.6972(5) 0.6264(3) 0.108(5) Uani 1 1 d . . . . .
H21S H 0.4332 0.7139 0.6173 0.162 Uiso 1 1 calc R U . . .
C22S C 0.4389(5) 0.6580(7) 0.6395(6) 0.103(7) Uani 1 1 d . . . . .
H22A H 0.4632 0.6671 0.6540 0.154 Uiso 1 1 calc R U . . .
H22B H 0.4472 0.6401 0.6210 0.154 Uiso 1 1 calc R U . . .
H22C H 0.4211 0.6402 0.6522 0.154 Uiso 1 1 calc R U . . .
O31S O 0.1489(6) 0.2048(5) 1.0033(4) 0.142(7) Uani 1 1 d D . . . .
H31S H 0.1608 0.2030 0.9860 0.213 Uiso 1 1 calc R U . . .
C32S C 0.1066(6) 0.1897(7) 0.9961(5) 0.093(6) Uani 1 1 d D . . . .
H32A H 0.1054 0.1573 0.9987 0.139 Uiso 1 1 calc R U . . .
H32B H 0.0964 0.1978 0.9732 0.139 Uiso 1 1 calc R U . . .
H32C H 0.0897 0.2040 1.0116 0.139 Uiso 1 1 calc R U . . .
O41S O 0.6447(4) 0.8756(5) 0.0373(3) 0.099(5) Uani 1 1 d D . . . .
H41S H 0.6499 0.8891 0.0200 0.149 Uiso 1 1 calc R U . . .
C42S C 0.6650(6) 0.8974(7) 0.0659(4) 0.113(8) Uani 1 1 d D . . . .
H42A H 0.6792 0.9239 0.0589 0.170 Uiso 1 1 calc R U . . .
H42B H 0.6848 0.8769 0.0776 0.170 Uiso 1 1 calc R U . . .
H42C H 0.6448 0.9063 0.0808 0.170 Uiso 1 1 calc R U . . .
O51S O 0.2927(5) 0.8646(5) 0.9841(4) 0.122(5) Uiso 1 1 d D U . . .
C52S C 0.2522(6) 0.8465(8) 0.9735(6) 0.122(8) Uiso 1 1 d D U . . .
O1X O 0.0739(3) 0.0890(4) 0.1968(2) 0.064(3) Uani 1 1 d . . . . .
O2X O 0.2449(4) 0.2971(4) 0.1092(3) 0.086(4) Uiso 1 1 d . . . . .
O3X O 0.2327(6) 0.0880(6) 0.8555(5) 0.145(6) Uiso 1 1 d . . . . .
O4X O 0.5724(6) 0.4307(7) 0.0767(5) 0.163(7) Uiso 1 1 d . . . . .
O5X O 0.3406(8) 0.7320(9) 0.5935(6) 0.091(8) Uiso 0.5 1 d . . P . .
O6X O 0.1983(6) 0.7413(6) 0.7396(5) 0.147(6) Uiso 1 1 d . . . . .
O7X O 0.4279(10) 0.9576(11) 0.7304(8) 0.119(10) Uiso 0.5 1 d . . P D 1
O7X' O 0.4115(6) 0.9363(7) 0.6981(5) 0.059(5) Uiso 0.5 1 d . . P E 2
O8X O 0.6096(7) 0.4977(8) 0.1082(6) 0.075(6) Uiso 0.5 1 d . . P . .
O9X O 0.4425(6) 0.6810(7) 0.5630(5) 0.157(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N31C Co1 N22D 166.8(3) . .
N31C Co1 N42C 76.4(4) . .
N22D Co1 N42C 100.5(3) . .
N31C Co1 N11D 91.2(4) . .
N22D Co1 N11D 75.9(3) . .
N42C Co1 N11D 89.7(3) . .
N31C Co1 N22F 89.7(4) . .
N22D Co1 N22F 103.5(3) . .
N42C Co1 N22F 99.2(3) . .
N11D Co1 N22F 171.0(3) . .
N31C Co1 N11F 94.2(4) . .
N22D Co1 N11F 89.5(3) . .
N42C Co1 N11F 169.8(3) . .
N11D Co1 N11F 94.5(4) . .
N22F Co1 N11F 76.5(3) . .
N11E Co2 N31F 174.6(3) . .
N11E Co2 N42B 93.4(3) . .
N31F Co2 N42B 91.0(4) . .
N11E Co2 N42F 99.3(3) . .
N31F Co2 N42F 77.2(3) . .
N42B Co2 N42F 160.5(3) . .
N11E Co2 N22E 76.8(3) . .
N31F Co2 N22E 99.2(3) . .
N42B Co2 N22E 102.3(3) . .
N42F Co2 N22E 95.0(3) . .
N11E Co2 N31B 94.9(4) . .
N31F Co2 N31B 89.2(4) . .
N42B Co2 N31B 76.3(3) . .
N42F Co2 N31B 87.8(3) . .
N22E Co2 N31B 171.5(4) . .
N11B Co3 N42A 91.8(3) . .
N11B Co3 N22C 101.7(3) . .
N42A Co3 N22C 160.0(3) . .
N11B Co3 N11C 173.1(3) . .
N42A Co3 N11C 92.4(3) . .
N22C Co3 N11C 75.7(4) . .
N11B Co3 N22B 77.8(3) . .
N42A Co3 N22B 101.7(3) . .
N22C Co3 N22B 95.6(3) . .
N11C Co3 N22B 96.0(3) . .
N11B Co3 N31A 93.2(3) . .
N42A Co3 N31A 75.9(3) . .
N22C Co3 N31A 88.5(3) . .
N11C Co3 N31A 93.1(3) . .
N22B Co3 N31A 170.7(3) . .
N42D Co4 N42E 159.4(4) . .
N42D Co4 N11A 103.1(4) . .
N42E Co4 N11A 90.5(4) . .
N42D Co4 N31D 77.3(4) . .
N42E Co4 N31D 90.9(4) . .
N11A Co4 N31D 173.7(4) . .
N42D Co4 N22A 96.3(4) . .
N42E Co4 N22A 101.6(4) . .
N11A Co4 N22A 78.6(3) . .
N31D Co4 N22A 95.1(3) . .
N42D Co4 N31E 87.7(4) . .
N42E Co4 N31E 76.2(4) . .
N11A Co4 N31E 92.5(4) . .
N31D Co4 N31E 93.8(4) . .
N22A Co4 N31E 170.8(4) . .
F12 B1 F11 122.9(7) . 2_556
F12 B1 F11 122.9(7) . .
F11 B1 F11 114.1(14) 2_556 .
F12 B1 F13 122.4(8) . .
F11 B1 F13 6(2) 2_556 .
F11 B1 F13 114.4(8) . .
F12 B1 F13 122.4(8) . 2_556
F11 B1 F13 114.4(8) 2_556 2_556
F11 B1 F13 6(2) . 2_556
F13 B1 F13 115.3(17) . 2_556
F12 B1 F14 78.9(7) . 2_556
F11 B1 F14 89.3(11) 2_556 2_556
F11 B1 F14 102.8(11) . 2_556
F13 B1 F14 94.8(18) . 2_556
F13 B1 F14 97.1(18) 2_556 2_556
F12 B1 F14 78.9(7) . .
F11 B1 F14 102.8(11) 2_556 .
F11 B1 F14 89.3(11) . .
F13 B1 F14 97.1(18) . .
F13 B1 F14 94.8(18) 2_556 .
F14 B1 F14 157.8(14) 2_556 .
F13 F11 B1 89(6) 2_556 .
F11 F13 B1 85(6) 2_556 .
C16A N11A C12A 116.3(10) . .
C16A N11A Co4 128.1(8) . .
C12A N11A Co4 114.6(7) . .
N11A C12A C13A 123.1(10) . .
N11A C12A C23A 115.2(9) . .
C13A C12A C23A 121.7(10) . .
C14A C13A C12A 118.7(11) . .
C14A C13A H13A 120.7 . .
C12A C13A H13A 120.7 . .
C13A C14A C15A 119.1(12) . .
C13A C14A H14A 120.4 . .
C15A C14A H14A 120.4 . .
C14A C15A C16A 119.1(12) . .
C14A C15A H15A 120.4 . .
C16A C15A H15A 120.4 . .
N11A C16A C15A 123.7(12) . .
N11A C16A H16A 118.2 . .
C15A C16A H16A 118.2 . .
C25A N21A N22A 112.0(9) . .
C25A N21A C26A 124.8(9) . .
N22A N21A C26A 123.0(8) . .
C23A N22A N21A 104.1(8) . .
C23A N22A Co4 111.6(7) . .
N21A N22A Co4 144.3(6) . .
N22A C23A C24A 111.1(9) . .
N22A C23A C12A 119.3(9) . .
C24A C23A C12A 129.2(10) . .
C25A C24A C23A 104.7(10) . .
C25A C24A H24A 127.6 . .
C23A C24A H24A 127.6 . .
N21A C25A C24A 108.1(10) . .
N21A C25A H25A 125.9 . .
C24A C25A H25A 125.9 . .
N21A C26A C51A 111.4(9) . .
N21A C26A H26A 109.4 . .
C51A C26A H26A 109.4 . .
N21A C26A H26B 109.4 . .
C51A C26A H26B 109.4 . .
H26A C26A H26B 108.0 . .
C32A N31A C36A 118.7(9) . .
C32A N31A Co3 115.0(7) . .
C36A N31A Co3 126.3(7) . .
N31A C32A C33A 121.2(11) . .
N31A C32A C43A 115.2(9) . .
C33A C32A C43A 123.6(11) . .
C34A C33A C32A 119.1(12) . .
C34A C33A H33A 120.4 . .
C32A C33A H33A 120.4 . .
C33A C34A C35A 120.0(11) . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C36A C35A C34A 118.1(12) . .
C36A C35A H35A 120.9 . .
C34A C35A H35A 120.9 . .
N31A C36A C35A 122.9(11) . .
N31A C36A H36A 118.6 . .
C35A C36A H36A 118.6 . .
N42A N41A C45A 111.8(10) . .
N42A N41A C46A 120.7(9) . .
C45A N41A C46A 126.8(10) . .
N41A N42A C43A 105.6(9) . .
N41A N42A Co3 139.3(7) . .
C43A N42A Co3 114.8(8) . .
N42A C43A C44A 109.9(10) . .
N42A C43A C32A 119.0(10) . .
C44A C43A C32A 131.1(10) . .
C45A C44A C43A 105.2(10) . .
C45A C44A H44A 127.4 . .
C43A C44A H44A 127.4 . .
N41A C45A C44A 107.5(11) . .
N41A C45A H45A 126.2 . .
C44A C45A H45A 126.2 . .
N41A C46A C64A 113.5(9) . .
N41A C46A H46A 108.9 . .
C64A C46A H46A 108.9 . .
N41A C46A H46B 108.9 . .
C64A C46A H46B 108.9 . .
H46A C46A H46B 107.7 . .
C52A C51A C56A 121.2(10) . .
C52A C51A C26A 120.9(10) . .
C56A C51A C26A 117.9(10) . .
C51A C52A C53A 120.8(11) . .
C51A C52A H52A 119.6 . .
C53A C52A H52A 119.6 . .
C54A C53A C52A 120.4(11) . .
C54A C53A H53A 119.8 . .
C52A C53A H53A 119.8 . .
C53A C54A C55A 121.1(11) . .
C53A C54A H54A 119.5 . .
C55A C54A H54A 119.5 . .
C64A C55A C56A 120.2(9) . .
C64A C55A C54A 121.9(10) . .
C56A C55A C54A 117.9(10) . .
C51A C56A C61A 123.9(10) . .
C51A C56A C55A 118.7(9) . .
C61A C56A C55A 117.4(10) . .
C62A C61A C56A 120.9(11) . .
C62A C61A H61A 119.5 . .
C56A C61A H61A 119.5 . .
C61A C62A C63A 121.1(10) . .
C61A C62A H62A 119.5 . .
C63A C62A H62A 119.5 . .
C64A C63A C62A 120.7(10) . .
C64A C63A H63A 119.7 . .
C62A C63A H63A 119.7 . .
C63A C64A C55A 119.7(10) . .
C63A C64A C46A 121.7(10) . .
C55A C64A C46A 118.6(10) . .
C16B N11B C12B 117.3(9) . .
C16B N11B Co3 127.7(7) . .
C12B N11B Co3 115.0(7) . .
C13B C12B N11B 121.2(10) . .
C13B C12B C23B 122.7(10) . .
N11B C12B C23B 115.9(9) . .
C12B C13B C14B 119.5(10) . .
C12B C13B H13B 120.2 . .
C14B C13B H13B 120.2 . .
C15B C14B C13B 119.9(11) . .
C15B C14B H14B 120.1 . .
C13B C14B H14B 120.1 . .
C16B C15B C14B 118.2(11) . .
C16B C15B H15B 120.9 . .
C14B C15B H15B 120.9 . .
N11B C16B C15B 123.8(11) . .
N11B C16B H16B 118.1 . .
C15B C16B H16B 118.1 . .
C25B N21B N22B 111.1(9) . .
C25B N21B C26B 125.4(9) . .
N22B N21B C26B 123.3(8) . .
C23B N22B N21B 105.1(8) . .
C23B N22B Co3 111.3(7) . .
N21B N22B Co3 143.5(7) . .
N22B C23B C24B 110.2(10) . .
N22B C23B C12B 119.6(9) . .
C24B C23B C12B 130.2(10) . .
C25B C24B C23B 104.8(10) . .
C25B C24B H24B 127.6 . .
C23B C24B H24B 127.6 . .
N21B C25B C24B 108.9(10) . .
N21B C25B H25B 125.6 . .
C24B C25B H25B 125.6 . .
N21B C26B C51B 112.8(9) . .
N21B C26B H26C 109.0 . .
C51B C26B H26C 109.0 . .
N21B C26B H26D 109.0 . .
C51B C26B H26D 109.0 . .
H26C C26B H26D 107.8 . .
C32B N31B C36B 118.5(10) . .
C32B N31B Co2 114.6(7) . .
C36B N31B Co2 126.7(8) . .
N31B C32B C33B 122.1(11) . .
N31B C32B C43B 116.6(10) . .
C33B C32B C43B 121.3(11) . .
C32B C33B C34B 118.3(12) . .
C32B C33B H33B 120.9 . .
C34B C33B H33B 120.9 . .
C35B C34B C33B 119.5(12) . .
C35B C34B H34B 120.2 . .
C33B C34B H34B 120.2 . .
C34B C35B C36B 118.6(12) . .
C34B C35B H35B 120.7 . .
C36B C35B H35B 120.7 . .
N31B C36B C35B 122.9(12) . .
N31B C36B H36B 118.5 . .
C35B C36B H36B 118.5 . .
N42B N41B C45B 110.9(9) . .
N42B N41B C46B 121.8(8) . .
C45B N41B C46B 127.3(9) . .
C43B N42B N41B 105.5(8) . .
C43B N42B Co2 114.5(7) . .
N41B N42B Co2 139.3(7) . .
N42B C43B C44B 109.6(10) . .
N42B C43B C32B 117.7(9) . .
C44B C43B C32B 132.7(10) . .
C45B C44B C43B 106.4(10) . .
C45B C44B H44B 126.8 . .
C43B C44B H44B 126.8 . .
C44B C45B N41B 107.7(10) . .
C44B C45B H45B 126.2 . .
N41B C45B H45B 126.2 . .
N41B C46B C64B 114.2(9) . .
N41B C46B H46C 108.7 . .
C64B C46B H46C 108.7 . .
N41B C46B H46D 108.7 . .
C64B C46B H46D 108.7 . .
H46C C46B H46D 107.6 . .
C52B C51B C56B 120.8(10) . .
C52B C51B C26B 119.3(10) . .
C56B C51B C26B 119.9(9) . .
C51B C52B C53B 120.2(11) . .
C51B C52B H52B 119.9 . .
C53B C52B H52B 119.9 . .
C54B C53B C52B 121.0(11) . .
C54B C53B H53B 119.5 . .
C52B C53B H53B 119.5 . .
C53B C54B C55B 121.6(10) . .
C53B C54B H54B 119.2 . .
C55B C54B H54B 119.2 . .
C54B C55B C64B 123.0(10) . .
C54B C55B C56B 117.5(10) . .
C64B C55B C56B 119.5(9) . .
C61B C56B C51B 122.6(10) . .
C61B C56B C55B 118.6(10) . .
C51B C56B C55B 118.8(9) . .
C62B C61B C56B 119.7(10) . .
C62B C61B H61B 120.2 . .
C56B C61B H61B 120.2 . .
C61B C62B C63B 122.2(11) . .
C61B C62B H62B 118.9 . .
C63B C62B H62B 118.9 . .
C64B C63B C62B 120.3(10) . .
C64B C63B H63B 119.8 . .
C62B C63B H63B 119.8 . .
C63B C64B C55B 119.6(9) . .
C63B C64B C46B 122.9(9) . .
C55B C64B C46B 117.5(10) . .
C16C N11C C12C 118.7(10) . .
C16C N11C Co3 125.6(8) . .
C12C N11C Co3 115.5(8) . .
N11C C12C C13C 120.5(11) . .
N11C C12C C23C 115.4(10) . .
C13C C12C C23C 124.1(11) . .
C14C C13C C12C 121.5(12) . .
C14C C13C H13C 119.2 . .
C12C C13C H13C 119.2 . .
C13C C14C C15C 117.4(12) . .
C13C C14C H14C 121.3 . .
C15C C14C H14C 121.3 . .
C16C C15C C14C 119.7(13) . .
C16C C15C H15C 120.2 . .
C14C C15C H15C 120.2 . .
N11C C16C C15C 122.3(12) . .
N11C C16C H16C 118.9 . .
C15C C16C H16C 118.9 . .
C25C N21C N22C 110.1(11) . .
C25C N21C C26C 128.2(12) . .
N22C N21C C26C 121.4(9) . .
C23C N22C N21C 105.1(9) . .
C23C N22C Co3 115.0(7) . .
N21C N22C Co3 138.5(7) . .
N22C C23C C24C 111.0(11) . .
N22C C23C C12C 117.8(10) . .
C24C C23C C12C 131.1(11) . .
C25C C24C C23C 104.5(12) . .
C25C C24C H24C 127.8 . .
C23C C24C H24C 127.8 . .
C24C C25C N21C 109.3(12) . .
C24C C25C H25C 125.4 . .
N21C C25C H25C 125.4 . .
N21C C26C C51C 112.4(10) . .
N21C C26C H26E 109.1 . .
C51C C26C H26E 109.1 . .
N21C C26C H26F 109.1 . .
C51C C26C H26F 109.1 . .
H26E C26C H26F 107.9 . .
C36C N31C C32C 118.5(11) . .
C36C N31C Co1 125.8(8) . .
C32C N31C Co1 115.6(9) . .
N31C C32C C33C 120.0(13) . .
N31C C32C C43C 114.7(11) . .
C33C C32C C43C 125.3(13) . .
C34C C33C C32C 120.4(15) . .
C34C C33C H33C 119.8 . .
C32C C33C H33C 119.8 . .
C33C C34C C35C 120.5(13) . .
C33C C34C H34C 119.7 . .
C35C C34C H34C 119.7 . .
C36C C35C C34C 117.6(14) . .
C36C C35C H35C 121.2 . .
C34C C35C H35C 121.2 . .
N31C C36C C35C 123.0(14) . .
N31C C36C H36C 118.5 . .
C35C C36C H36C 118.5 . .
N42C N41C C45C 110.8(11) . .
N42C N41C C46C 121.2(8) . .
C45C N41C C46C 127.7(11) . .
C43C N42C N41C 106.0(9) . .
C43C N42C Co1 113.4(8) . .
N41C N42C Co1 140.5(7) . .
N42C C43C C44C 110.2(12) . .
N42C C43C C32C 119.6(11) . .
C44C C43C C32C 130.2(12) . .
C45C C44C C43C 104.4(11) . .
C45C C44C H44C 127.8 . .
C43C C44C H44C 127.8 . .
C44C C45C N41C 108.6(12) . .
C44C C45C H45C 125.7 . .
N41C C45C H45C 125.7 . .
N41C C46C C64C 113.3(9) . .
N41C C46C H46E 108.9 . .
C64C C46C H46E 108.9 . .
N41C C46C H46F 108.9 . .
C64C C46C H46F 108.9 . .
H46E C46C H46F 107.7 . .
C52C C51C C56C 118.5(10) . .
C52C C51C C26C 122.9(11) . .
C56C C51C C26C 118.5(10) . .
C53C C52C C51C 123.4(12) . .
C53C C52C H52C 118.3 . .
C51C C52C H52C 118.3 . .
C54C C53C C52C 119.8(12) . .
C54C C53C H53C 120.1 . .
C52C C53C H53C 120.1 . .
C53C C54C C55C 121.1(11) . .
C53C C54C H54C 119.5 . .
C55C C54C H54C 119.5 . .
C64C C55C C54C 122.7(10) . .
C64C C55C C56C 119.1(10) . .
C54C C55C C56C 118.3(11) . .
C51C C56C C61C 122.8(11) . .
C51C C56C C55C 118.8(10) . .
C61C C56C C55C 118.4(11) . .
C62C C61C C56C 121.7(11) . .
C62C C61C H61C 119.1 . .
C56C C61C H61C 119.1 . .
C61C C62C C63C 120.9(11) . .
C61C C62C H62C 119.5 . .
C63C C62C H62C 119.5 . .
C62C C63C C64C 118.9(11) . .
C62C C63C H63C 120.5 . .
C64C C63C H63C 120.5 . .
C55C C64C C63C 120.9(11) . .
C55C C64C C46C 118.5(9) . .
C63C C64C C46C 120.5(11) . .
C16D N11D C12D 118.6(11) . .
C16D N11D Co1 125.7(9) . .
C12D N11D Co1 115.7(7) . .
N11D C12D C13D 122.7(11) . .
N11D C12D C23D 114.6(9) . .
C13D C12D C23D 122.4(11) . .
C14D C13D C12D 118.8(13) . .
C14D C13D H13D 120.6 . .
C12D C13D H13D 120.6 . .
C15D C14D C13D 118.1(12) . .
C15D C14D H14D 120.9 . .
C13D C14D H14D 120.9 . .
C14D C15D C16D 119.9(13) . .
C14D C15D H15D 120.0 . .
C16D C15D H15D 120.0 . .
N11D C16D C15D 121.8(14) . .
N11D C16D H16D 119.1 . .
C15D C16D H16D 119.1 . .
C25D N21D N22D 110.8(8) . .
C25D N21D C26D 128.2(9) . .
N22D N21D C26D 120.9(8) . .
N21D N22D C23D 105.9(8) . .
N21D N22D Co1 140.1(6) . .
C23D N22D Co1 113.6(7) . .
N22D C23D C24D 109.5(10) . .
N22D C23D C12D 119.3(10) . .
C24D C23D C12D 131.1(10) . .
C25D C24D C23D 106.3(10) . .
C25D C24D H24D 126.9 . .
C23D C24D H24D 126.9 . .
N21D C25D C24D 107.5(10) . .
N21D C25D H25D 126.3 . .
C24D C25D H25D 126.3 . .
N21D C26D C51D 111.9(9) . .
N21D C26D H26G 109.2 . .
C51D C26D H26G 109.2 . .
N21D C26D H26H 109.2 . .
C51D C26D H26H 109.2 . .
H26G C26D H26H 107.9 . .
C32D N31D C36D 117.3(11) . .
C32D N31D Co4 116.4(8) . .
C36D N31D Co4 126.2(9) . .
N31D C32D C33D 123.2(12) . .
N31D C32D C43D 113.1(10) . .
C33D C32D C43D 123.6(12) . .
C32D C33D C34D 119.4(13) . .
C32D C33D H33D 120.3 . .
C34D C33D H33D 120.3 . .
C35D C34D C33D 117.5(12) . .
C35D C34D H34D 121.3 . .
C33D C34D H34D 121.3 . .
C34D C35D C36D 120.6(14) . .
C34D C35D H35D 119.7 . .
C36D C35D H35D 119.7 . .
N31D C36D C35D 121.9(14) . .
N31D C36D H36D 119.0 . .
C35D C36D H36D 119.0 . .
N42D N41D C45D 109.9(10) . .
N42D N41D C46D 122.1(10) . .
C45D N41D C46D 127.6(10) . .
C43D N42D N41D 106.3(10) . .
C43D N42D Co4 113.8(8) . .
N41D N42D Co4 139.3(8) . .
N42D C43D C44D 111.1(11) . .
N42D C43D C32D 119.1(11) . .
C44D C43D C32D 129.7(11) . .
C43D C44D C45D 105.3(12) . .
C43D C44D H44D 127.3 . .
C45D C44D H44D 127.3 . .
N41D C45D C44D 107.4(12) . .
N41D C45D H45D 126.3 . .
C44D C45D H45D 126.3 . .
N41D C46D C64D 113.5(10) . 7_567
N41D C46D H46G 108.9 . .
C64D C46D H46G 108.9 7_567 .
N41D C46D H46H 108.9 . .
C64D C46D H46H 108.9 7_567 .
H46G C46D H46H 107.7 . .
C52D C51D C56D 119.7(9) . .
C52D C51D C26D 123.4(10) . .
C56D C51D C26D 116.9(9) . .
C51D C52D C53D 121.6(10) . .
C51D C52D H52D 119.2 . .
C53D C52D H52D 119.2 . .
C54D C53D C52D 120.5(10) . .
C54D C53D H53D 119.7 . .
C52D C53D H53D 119.7 . .
C53D C54D C55D 120.9(10) . .
C53D C54D H54D 119.6 . .
C55D C54D H54D 119.6 . .
C64D C55D C56D 118.6(10) . .
C64D C55D C54D 122.7(10) . .
C56D C55D C54D 118.6(10) . .
C61D C56D C55D 119.1(10) . .
C61D C56D C51D 122.3(9) . .
C55D C56D C51D 118.6(9) . .
C62D C61D C56D 120.5(10) . .
C62D C61D H61D 119.7 . .
C56D C61D H61D 119.7 . .
C61D C62D C63D 121.5(10) . .
C61D C62D H62D 119.3 . .
C63D C62D H62D 119.3 . .
C62D C63D C64D 120.7(10) . .
C62D C63D H63D 119.7 . .
C64D C63D H63D 119.7 . .
C63D C64D C55D 119.5(10) . .
C63D C64D C46D 121.5(10) . 7_567
C55D C64D C46D 119.0(10) . 7_567
C16E N11E C12E 116.6(10) . .
C16E N11E Co2 126.2(8) . .
C12E N11E Co2 117.2(7) . .
N11E C12E C13E 123.5(11) . .
N11E C12E C23E 113.7(10) . .
C13E C12E C23E 122.8(11) . .
C14E C13E C12E 118.3(12) . .
C14E C13E H13E 120.9 . .
C12E C13E H13E 120.9 . .
C13E C14E C15E 119.1(13) . .
C13E C14E H14E 120.4 . .
C15E C14E H14E 120.4 . .
C16E C15E C14E 119.6(13) . .
C16E C15E H15E 120.2 . .
C14E C15E H15E 120.2 . .
N11E C16E C15E 122.8(12) . .
N11E C16E H16E 118.6 . .
C15E C16E H16E 118.6 . .
C25E N21E N22E 111.0(9) . .
C25E N21E C26E 126.7(9) . .
N22E N21E C26E 121.6(8) . .
C23E N22E N21E 105.3(9) . .
C23E N22E Co2 112.7(7) . .
N21E N22E Co2 141.9(7) . .
N22E C23E C24E 109.9(10) . .
N22E C23E C12E 119.0(10) . .
C24E C23E C12E 131.0(10) . .
C25E C24E C23E 105.7(10) . .
C25E C24E H24E 127.1 . .
C23E C24E H24E 127.1 . .
N21E C25E C24E 108.1(10) . .
N21E C25E H25E 126.0 . .
C24E C25E H25E 126.0 . .
N21E C26E C51E 112.3(9) . .
N21E C26E H26I 109.1 . .
C51E C26E H26I 109.1 . .
N21E C26E H26J 109.1 . .
C51E C26E H26J 109.1 . .
H26I C26E H26J 107.9 . .
C36E N31E C32E 116.7(10) . .
C36E N31E Co4 127.2(8) . .
C32E N31E Co4 115.4(8) . .
N31E C32E C33E 123.3(12) . .
N31E C32E C43E 115.1(11) . .
C33E C32E C43E 121.6(12) . .
C34E C33E C32E 119.2(13) . .
C34E C33E H33E 120.4 . .
C32E C33E H33E 120.4 . .
C33E C34E C35E 119.7(12) . .
C33E C34E H34E 120.1 . .
C35E C34E H34E 120.1 . .
C36E C35E C34E 116.7(12) . .
C36E C35E H35E 121.6 . .
C34E C35E H35E 121.6 . .
N31E C36E C35E 124.3(12) . .
N31E C36E H36E 117.9 . .
C35E C36E H36E 117.9 . .
C45E N41E N42E 111.5(11) . .
C45E N41E C46E 127.6(12) . .
N42E N41E C46E 120.2(10) . .
N41E N42E C43E 105.3(10) . .
N41E N42E Co4 137.4(8) . .
C43E N42E Co4 115.2(8) . .
N42E C43E C44E 109.3(11) . .
N42E C43E C32E 116.8(11) . .
C44E C43E C32E 133.9(12) . .
C45E C44E C43E 106.8(12) . .
C45E C44E H44E 126.6 . .
C43E C44E H44E 126.6 . .
N41E C45E C44E 107.1(12) . .
N41E C45E H45E 126.5 . .
C44E C45E H45E 126.5 . .
N41E C46E C64E 111.6(11) . 7_567
N41E C46E H46I 109.3 . .
C64E C46E H46I 109.3 7_567 .
N41E C46E H46J 109.3 . .
C64E C46E H46J 109.3 7_567 .
H46I C46E H46J 108.0 . .
C52E C51E C56E 120.5(10) . .
C52E C51E C26E 120.4(10) . .
C56E C51E C26E 119.1(9) . .
C51E C52E C53E 120.9(10) . .
C51E C52E H52E 119.6 . .
C53E C52E H52E 119.6 . .
C54E C53E C52E 119.4(10) . .
C54E C53E H53E 120.3 . .
C52E C53E H53E 120.3 . .
C53E C54E C55E 120.9(10) . .
C53E C54E H54E 119.5 . .
C55E C54E H54E 119.5 . .
C54E C55E C56E 120.3(10) . .
C54E C55E C64E 121.3(10) . .
C56E C55E C64E 118.4(10) . .
C61E C56E C55E 119.8(10) . .
C61E C56E C51E 122.3(10) . .
C55E C56E C51E 117.9(9) . .
C62E C61E C56E 118.6(12) . .
C62E C61E H61E 120.7 . .
C56E C61E H61E 120.7 . .
C63E C62E C61E 121.7(12) . .
C63E C62E H62E 119.1 . .
C61E C62E H62E 119.1 . .
C62E C63E C64E 122.1(12) . .
C62E C63E H63E 118.9 . .
C64E C63E H63E 118.9 . .
C63E C64E C55E 119.3(12) . .
C63E C64E C46E 124.1(11) . 7_567
C55E C64E C46E 116.5(11) . 7_567
C16F N11F C12F 119.9(10) . .
C16F N11F Co1 125.6(8) . .
C12F N11F Co1 114.3(7) . .
N11F C12F C13F 121.2(10) . .
N11F C12F C23F 116.4(9) . .
C13F C12F C23F 122.4(11) . .
C12F C13F C14F 119.5(12) . .
C12F C13F H13F 120.3 . .
C14F C13F H13F 120.3 . .
C15F C14F C13F 118.8(12) . .
C15F C14F H14F 120.6 . .
C13F C14F H14F 120.6 . .
C14F C15F C16F 118.8(11) . .
C14F C15F H15F 120.6 . .
C16F C15F H15F 120.6 . .
N11F C16F C15F 121.9(12) . .
N11F C16F H16F 119.1 . .
C15F C16F H16F 119.1 . .
C25F N21F N22F 111.2(9) . .
C25F N21F C26F 126.8(9) . .
N22F N21F C26F 121.8(8) . .
C23F N22F N21F 105.0(8) . .
C23F N22F Co1 113.2(7) . .
N21F N22F Co1 141.3(6) . .
N22F C23F C24F 110.3(10) . .
N22F C23F C12F 118.7(10) . .
C24F C23F C12F 130.9(11) . .
C25F C24F C23F 105.1(10) . .
C25F C24F H24F 127.5 . .
C23F C24F H24F 127.5 . .
N21F C25F C24F 108.3(10) . .
N21F C25F H25F 125.8 . .
C24F C25F H25F 125.8 . .
N21F C26F C51F 112.9(9) . .
N21F C26F H26K 109.0 . .
C51F C26F H26K 109.0 . .
N21F C26F H26L 109.0 . .
C51F C26F H26L 109.0 . .
H26K C26F H26L 107.8 . .
C36F N31F C32F 118.1(10) . .
C36F N31F Co2 126.1(8) . .
C32F N31F Co2 115.8(7) . .
N31F C32F C33F 121.0(11) . .
N31F C32F C43F 114.6(10) . .
C33F C32F C43F 124.3(11) . .
C32F C33F C34F 120.0(12) . .
C32F C33F H33F 120.0 . .
C34F C33F H33F 120.0 . .
C35F C34F C33F 119.4(12) . .
C35F C34F H34F 120.3 . .
C33F C34F H34F 120.3 . .
C34F C35F C36F 118.7(12) . .
C34F C35F H35F 120.6 . .
C36F C35F H35F 120.6 . .
N31F C36F C35F 122.7(12) . .
N31F C36F H36F 118.7 . .
C35F C36F H36F 118.7 . .
N42F N41F C45F 111.5(9) . .
N42F N41F C46F 122.4(9) . .
C45F N41F C46F 125.9(9) . .
C43F N42F N41F 104.8(9) . .
C43F N42F Co2 113.9(7) . .
N41F N42F Co2 140.1(7) . .
N42F C43F C44F 111.7(10) . .
N42F C43F C32F 118.2(10) . .
C44F C43F C32F 130.0(11) . .
C45F C44F C43F 105.8(11) . .
C45F C44F H44F 127.1 . .
C43F C44F H44F 127.1 . .
N41F C45F C44F 106.2(11) . .
N41F C45F H45F 126.9 . .
C44F C45F H45F 126.9 . .
N41F C46F C64F 113.3(9) . .
N41F C46F H46K 108.9 . .
C64F C46F H46K 108.9 . .
N41F C46F H46L 108.9 . .
C64F C46F H46L 108.9 . .
H46K C46F H46L 107.7 . .
C52F C51F C56F 119.9(10) . .
C52F C51F C26F 122.5(10) . .
C56F C51F C26F 117.6(10) . .
C51F C52F C53F 120.9(10) . .
C51F C52F H52F 119.5 . .
C53F C52F H52F 119.5 . .
C54F C53F C52F 119.7(11) . .
C54F C53F H53F 120.1 . .
C52F C53F H53F 120.1 . .
C53F C54F C55F 121.8(11) . 7_567
C53F C54F H54F 119.1 . .
C55F C54F H54F 119.1 7_567 .
C54F C55F C56F 118.1(10) 7_567 7_567
C54F C55F C64F 122.2(10) 7_567 .
C56F C55F C64F 119.6(10) 7_567 .
C55F C56F C61F 119.0(10) 7_567 .
C55F C56F C51F 119.4(10) 7_567 .
C61F C56F C51F 121.5(10) . .
C62F C61F C56F 120.7(10) 7_567 .
C62F C61F H61F 119.6 7_567 .
C56F C61F H61F 119.6 . .
C61F C62F C63F 121.3(11) 7_567 .
C61F C62F H62F 119.3 7_567 .
C63F C62F H62F 119.3 . .
C64F C63F C62F 120.1(10) . .
C64F C63F H63F 119.9 . .
C62F C63F H63F 119.9 . .
C63F C64F C55F 119.1(10) . .
C63F C64F C46F 120.5(10) . .
C55F C64F C46F 120.4(10) . .
C2S O1S H1S 109.5 . .
O1S C2S H2S1 109.5 . .
O1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
O1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C12S O11S H11S 109.5 . .
O11S C12S H12A 109.5 . .
O11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
O11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
C22S O21S H21S 109.5 . .
O21S C22S H22A 109.5 . .
O21S C22S H22B 109.5 . .
H22A C22S H22B 109.5 . .
O21S C22S H22C 109.5 . .
H22A C22S H22C 109.5 . .
H22B C22S H22C 109.5 . .
C32S O31S H31S 109.5 . .
O31S C32S H32A 109.5 . .
O31S C32S H32B 109.5 . .
H32A C32S H32B 109.5 . .
O31S C32S H32C 109.5 . .
H32A C32S H32C 109.5 . .
H32B C32S H32C 109.5 . .
C42S O41S H41S 109.5 . .
O41S C42S H42A 109.5 . .
O41S C42S H42B 109.5 . .
H42A C42S H42B 109.5 . .
O41S C42S H42C 109.5 . .
H42A C42S H42C 109.5 . .
H42B C42S H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N31C 2.134(10) .
Co1 N22D 2.137(9) .
Co1 N42C 2.160(10) .
Co1 N11D 2.173(9) .
Co1 N22F 2.177(8) .
Co1 N11F 2.181(9) .
Co2 N11E 2.108(10) .
Co2 N31F 2.130(9) .
Co2 N42B 2.153(9) .
Co2 N42F 2.159(9) .
Co2 N22E 2.167(9) .
Co2 N31B 2.177(9) .
Co3 N11B 2.117(9) .
Co3 N42A 2.136(9) .
Co3 N22C 2.154(10) .
Co3 N11C 2.155(9) .
Co3 N22B 2.188(8) .
Co3 N31A 2.194(9) .
Co4 N42D 2.107(10) .
Co4 N42E 2.116(10) .
Co4 N11A 2.133(9) .
Co4 N31D 2.138(10) .
Co4 N22A 2.174(9) .
Co4 N31E 2.185(9) .
I8 O1X 2.243(12) .
B1 F12 1.277(8) .
B1 F11 1.341(8) 2_556
B1 F11 1.341(8) .
B1 F13 1.346(8) .
B1 F13 1.346(8) 2_556
B1 F14 1.601(17) 2_556
B1 F14 1.601(17) .
F11 F13 0.13(6) 2_556
F13 F11 0.13(6) 2_556
N11A C16A 1.322(14) .
N11A C12A 1.359(14) .
C12A C13A 1.381(15) .
C12A C23A 1.484(15) .
C13A C14A 1.361(17) .
C13A H13A 0.9500 .
C14A C15A 1.367(18) .
C14A H14A 0.9500 .
C15A C16A 1.377(17) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
N21A C25A 1.335(14) .
N21A N22A 1.357(11) .
N21A C26A 1.460(13) .
N22A C23A 1.344(13) .
C23A C24A 1.402(15) .
C24A C25A 1.357(16) .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.525(16) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.345(14) .
N31A C36A 1.349(15) .
C32A C33A 1.401(16) .
C32A C43A 1.436(16) .
C33A C34A 1.374(19) .
C33A H33A 0.9500 .
C34A C35A 1.382(18) .
C34A H34A 0.9500 .
C35A C36A 1.381(15) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
N41A N42A 1.348(13) .
N41A C45A 1.350(14) .
N41A C46A 1.448(14) .
N42A C43A 1.349(13) .
C43A C44A 1.416(16) .
C44A C45A 1.369(18) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C64A 1.511(15) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.351(15) .
C51A C56A 1.416(15) .
C52A C53A 1.407(17) .
C52A H52A 0.9500 .
C53A C54A 1.354(16) .
C53A H53A 0.9500 .
C54A C55A 1.432(15) .
C54A H54A 0.9500 .
C55A C64A 1.410(15) .
C55A C56A 1.432(15) .
C56A C61A 1.420(15) .
C61A C62A 1.352(15) .
C61A H61A 0.9500 .
C62A C63A 1.402(16) .
C62A H62A 0.9500 .
C63A C64A 1.363(15) .
C63A H63A 0.9500 .
N11B C16B 1.339(14) .
N11B C12B 1.367(13) .
C12B C13B 1.366(15) .
C12B C23B 1.438(15) .
C13B C14B 1.371(16) .
C13B H13B 0.9500 .
C14B C15B 1.365(16) .
C14B H14B 0.9500 .
C15B C16B 1.358(15) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
N21B C25B 1.332(14) .
N21B N22B 1.368(12) .
N21B C26B 1.427(13) .
N22B C23B 1.350(13) .
C23B C24B 1.413(15) .
C24B C25B 1.364(16) .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.549(14) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.346(14) .
N31B C36B 1.348(15) .
C32B C33B 1.387(16) .
C32B C43B 1.444(16) .
C33B C34B 1.415(18) .
C33B H33B 0.9500 .
C34B C35B 1.367(17) .
C34B H34B 0.9500 .
C35B C36B 1.387(17) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
N41B N42B 1.351(12) .
N41B C45B 1.353(14) .
N41B C46B 1.447(13) .
N42B C43B 1.350(13) .
C43B C44B 1.394(15) .
C44B C45B 1.346(17) .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B C64B 1.503(14) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.345(15) .
C51B C56B 1.415(15) .
C52B C53B 1.418(15) .
C52B H52B 0.9500 .
C53B C54B 1.343(16) .
C53B H53B 0.9500 .
C54B C55B 1.400(15) .
C54B H54B 0.9500 .
C55B C64B 1.409(15) .
C55B C56B 1.458(14) .
C56B C61B 1.409(15) .
C61B C62B 1.357(15) .
C61B H61B 0.9500 .
C62B C63B 1.413(15) .
C62B H62B 0.9500 .
C63B C64B 1.372(15) .
C63B H63B 0.9500 .
N11C C16C 1.317(15) .
N11C C12C 1.344(14) .
C12C C13C 1.399(16) .
C12C C23C 1.444(16) .
C13C C14C 1.325(18) .
C13C H13C 0.9500 .
C14C C15C 1.395(19) .
C14C H14C 0.9500 .
C15C C16C 1.378(17) .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
N21C C25C 1.351(15) .
N21C N22C 1.379(13) .
N21C C26C 1.448(16) .
N22C C23C 1.321(14) .
C23C C24C 1.429(17) .
C24C C25C 1.34(2) .
C24C H24C 0.9500 .
C25C H25C 0.9500 .
C26C C51C 1.505(15) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C36C 1.331(17) .
N31C C32C 1.358(15) .
C32C C33C 1.394(17) .
C32C C43C 1.431(18) .
C33C C34C 1.32(2) .
C33C H33C 0.9500 .
C34C C35C 1.38(2) .
C34C H34C 0.9500 .
C35C C36C 1.379(18) .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
N41C N42C 1.339(13) .
N41C C45C 1.349(14) .
N41C C46C 1.430(14) .
N42C C43C 1.326(14) .
C43C C44C 1.419(17) .
C44C C45C 1.345(19) .
C44C H44C 0.9500 .
C45C H45C 0.9500 .
C46C C64C 1.498(15) .
C46C H46E 0.9900 .
C46C H46F 0.9900 .
C51C C52C 1.364(16) .
C51C C56C 1.423(16) .
C52C C53C 1.360(16) .
C52C H52C 0.9500 .
C53C C54C 1.357(17) .
C53C H53C 0.9500 .
C54C C55C 1.416(15) .
C54C H54C 0.9500 .
C55C C64C 1.409(16) .
C55C C56C 1.429(15) .
C56C C61C 1.426(16) .
C61C C62C 1.359(17) .
C61C H61C 0.9500 .
C62C C63C 1.407(15) .
C62C H62C 0.9500 .
C63C C64C 1.417(15) .
C63C H63C 0.9500 .
N11D C16D 1.331(16) .
N11D C12D 1.338(15) .
C12D C13D 1.403(15) .
C12D C23D 1.430(15) .
C13D C14D 1.389(18) .
C13D H13D 0.9500 .
C14D C15D 1.38(2) .
C14D H14D 0.9500 .
C15D C16D 1.406(19) .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
N21D C25D 1.350(13) .
N21D N22D 1.351(11) .
N21D C26D 1.438(13) .
N22D C23D 1.353(13) .
C23D C24D 1.390(15) .
C24D C25D 1.362(16) .
C24D H24D 0.9500 .
C25D H25D 0.9500 .
C26D C51D 1.530(14) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
N31D C32D 1.329(15) .
N31D C36D 1.341(15) .
C32D C33D 1.369(17) .
C32D C43D 1.473(17) .
C33D C34D 1.399(18) .
C33D H33D 0.9500 .
C34D C35D 1.34(2) .
C34D H34D 0.9500 .
C35D C36D 1.394(18) .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
N41D N42D 1.359(13) .
N41D C45D 1.366(16) .
N41D C46D 1.459(15) .
N42D C43D 1.339(14) .
C43D C44D 1.382(19) .
C44D C45D 1.386(19) .
C44D H44D 0.9500 .
C45D H45D 0.9500 .
C46D C64D 1.492(15) 7_567
C46D H46G 0.9900 .
C46D H46H 0.9900 .
C51D C52D 1.365(15) .
C51D C56D 1.454(15) .
C52D C53D 1.411(15) .
C52D H52D 0.9500 .
C53D C54D 1.357(15) .
C53D H53D 0.9500 .
C54D C55D 1.443(15) .
C54D H54D 0.9500 .
C55D C64D 1.407(15) .
C55D C56D 1.427(15) .
C56D C61D 1.417(15) .
C61D C62D 1.343(15) .
C61D H61D 0.9500 .
C62D C63D 1.374(15) .
C62D H62D 0.9500 .
C63D C64D 1.399(15) .
C63D H63D 0.9500 .
C64D C46D 1.492(15) 7_567
N11E C16E 1.333(16) .
N11E C12E 1.350(14) .
C12E C13E 1.388(16) .
C12E C23E 1.463(16) .
C13E C14E 1.356(19) .
C13E H13E 0.9500 .
C14E C15E 1.374(19) .
C14E H14E 0.9500 .
C15E C16E 1.374(18) .
C15E H15E 0.9500 .
C16E H16E 0.9500 .
N21E C25E 1.338(13) .
N21E N22E 1.358(12) .
N21E C26E 1.450(14) .
N22E C23E 1.340(13) .
C23E C24E 1.399(15) .
C24E C25E 1.350(16) .
C24E H24E 0.9500 .
C25E H25E 0.9500 .
C26E C51E 1.526(15) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
N31E C36E 1.319(16) .
N31E C32E 1.341(16) .
C32E C33E 1.366(17) .
C32E C43E 1.450(17) .
C33E C34E 1.347(19) .
C33E H33E 0.9500 .
C34E C35E 1.391(18) .
C34E H34E 0.9500 .
C35E C36E 1.387(17) .
C35E H35E 0.9500 .
C36E H36E 0.9500 .
N41E C45E 1.350(17) .
N41E N42E 1.352(14) .
N41E C46E 1.464(15) .
N42E C43E 1.376(15) .
C43E C44E 1.381(18) .
C44E C45E 1.37(2) .
C44E H44E 0.9500 .
C45E H45E 0.9500 .
C46E C64E 1.503(17) 7_567
C46E H46I 0.9900 .
C46E H46J 0.9900 .
C51E C52E 1.363(15) .
C51E C56E 1.430(15) .
C52E C53E 1.430(15) .
C52E H52E 0.9500 .
C53E C54E 1.371(15) .
C53E H53E 0.9500 .
C54E C55E 1.397(16) .
C54E H54E 0.9500 .
C55E C56E 1.428(15) .
C55E C64E 1.435(16) .
C56E C61E 1.410(15) .
C61E C62E 1.404(18) .
C61E H61E 0.9500 .
C62E C63E 1.344(19) .
C62E H62E 0.9500 .
C63E C64E 1.371(17) .
C63E H63E 0.9500 .
C64E C46E 1.503(17) 7_567
N11F C16F 1.308(14) .
N11F C12F 1.352(14) .
C12F C13F 1.372(16) .
C12F C23F 1.447(15) .
C13F C14F 1.382(17) .
C13F H13F 0.9500 .
C14F C15F 1.377(18) .
C14F H14F 0.9500 .
C15F C16F 1.396(17) .
C15F H15F 0.9500 .
C16F H16F 0.9500 .
N21F C25F 1.337(14) .
N21F N22F 1.352(12) .
N21F C26F 1.463(13) .
N22F C23F 1.352(14) .
C23F C24F 1.396(16) .
C24F C25F 1.361(16) .
C24F H24F 0.9500 .
C25F H25F 0.9500 .
C26F C51F 1.505(14) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
N31F C36F 1.349(14) .
N31F C32F 1.352(14) .
C32F C33F 1.375(16) .
C32F C43F 1.487(16) .
C33F C34F 1.385(17) .
C33F H33F 0.9500 .
C34F C35F 1.347(18) .
C34F H34F 0.9500 .
C35F C36F 1.388(17) .
C35F H35F 0.9500 .
C36F H36F 0.9500 .
N41F N42F 1.345(12) .
N41F C45F 1.353(14) .
N41F C46F 1.464(14) .
N42F C43F 1.322(14) .
C43F C44F 1.370(16) .
C44F C45F 1.361(17) .
C44F H44F 0.9500 .
C45F H45F 0.9500 .
C46F C64F 1.488(15) .
C46F H46K 0.9900 .
C46F H46L 0.9900 .
C51F C52F 1.354(15) .
C51F C56F 1.427(15) .
C52F C53F 1.412(15) .
C52F H52F 0.9500 .
C53F C54F 1.358(16) .
C53F H53F 0.9500 .
C54F C55F 1.408(15) 7_567
C54F H54F 0.9500 .
C55F C54F 1.408(15) 7_567
C55F C56F 1.418(15) 7_567
C55F C64F 1.436(15) .
C56F C55F 1.418(15) 7_567
C56F C61F 1.419(15) .
C61F C62F 1.343(15) 7_567
C61F H61F 0.9500 .
C62F C61F 1.343(15) 7_567
C62F C63F 1.422(15) .
C62F H62F 0.9500 .
C63F C64F 1.382(16) .
C63F H63F 0.9500 .
O1S C2S 1.41(2) .
O1S H1S 0.8400 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O11S C12S 1.372(17) .
O11S H11S 0.8400 .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
O21S C22S 1.45(2) .
O21S H21S 0.8400 .
C22S H22A 0.9800 .
C22S H22B 0.9800 .
C22S H22C 0.9800 .
O31S C32S 1.463(10) .
O31S H31S 0.8400 .
C32S H32A 0.9800 .
C32S H32B 0.9800 .
C32S H32C 0.9800 .
O41S C42S 1.431(10) .
O41S H41S 0.8400 .
C42S H42A 0.9800 .
C42S H42B 0.9800 .
C42S H42C 0.9800 .
O51S C52S 1.463(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F12 B1 F11 F13 -86(14) . 2_556
F11 B1 F11 F13 94(14) 2_556 2_556
F13 B1 F11 F13 100(14) . 2_556
F14 B1 F11 F13 -1(14) 2_556 2_556
F14 B1 F11 F13 -163(14) . 2_556
F12 B1 F13 F11 97(14) . 2_556
F11 B1 F13 F11 -89(14) . 2_556
F13 B1 F13 F11 -83(14) 2_556 2_556
F14 B1 F13 F11 18(14) 2_556 2_556
F14 B1 F13 F11 179(100) . 2_556
C16A N11A C12A C13A -3.9(17) . .
Co4 N11A C12A C13A -173.3(9) . .
C16A N11A C12A C23A 175.0(10) . .
Co4 N11A C12A C23A 5.5(12) . .
N11A C12A C13A C14A 3.7(18) . .
C23A C12A C13A C14A -175.1(11) . .
C12A C13A C14A C15A -1.8(19) . .
C13A C14A C15A C16A 0(2) . .
C12A N11A C16A C15A 2.4(19) . .
Co4 N11A C16A C15A 170.2(10) . .
C14A C15A C16A N11A -1(2) . .
C25A N21A N22A C23A -0.1(12) . .
C26A N21A N22A C23A -175.9(10) . .
C25A N21A N22A Co4 177.2(10) . .
C26A N21A N22A Co4 1.4(18) . .
N21A N22A C23A C24A -0.2(12) . .
Co4 N22A C23A C24A -178.5(7) . .
N21A N22A C23A C12A -173.7(9) . .
Co4 N22A C23A C12A 7.9(12) . .
N11A C12A C23A N22A -9.3(15) . .
C13A C12A C23A N22A 169.5(10) . .
N11A C12A C23A C24A 178.4(11) . .
C13A C12A C23A C24A -2.7(18) . .
N22A C23A C24A C25A 0.4(13) . .
C12A C23A C24A C25A 173.1(11) . .
N22A N21A C25A C24A 0.3(13) . .
C26A N21A C25A C24A 176.1(10) . .
C23A C24A C25A N21A -0.4(13) . .
C25A N21A C26A C51A -85.5(13) . .
N22A N21A C26A C51A 89.8(12) . .
C36A N31A C32A C33A -0.2(15) . .
Co3 N31A C32A C33A 179.0(8) . .
C36A N31A C32A C43A -179.6(9) . .
Co3 N31A C32A C43A -0.5(11) . .
N31A C32A C33A C34A -0.9(17) . .
C43A C32A C33A C34A 178.4(11) . .
C32A C33A C34A C35A 1.1(18) . .
C33A C34A C35A C36A -0.2(18) . .
C32A N31A C36A C35A 1.1(16) . .
Co3 N31A C36A C35A -177.9(8) . .
C34A C35A C36A N31A -1.0(18) . .
C45A N41A N42A C43A -0.1(11) . .
C46A N41A N42A C43A 171.0(9) . .
C45A N41A N42A Co3 172.8(8) . .
C46A N41A N42A Co3 -16.1(15) . .
N41A N42A C43A C44A 0.3(11) . .
Co3 N42A C43A C44A -174.6(7) . .
N41A N42A C43A C32A 177.9(9) . .
Co3 N42A C43A C32A 3.0(12) . .
N31A C32A C43A N42A -1.7(14) . .
C33A C32A C43A N42A 178.9(10) . .
N31A C32A C43A C44A 175.4(11) . .
C33A C32A C43A C44A -4.0(18) . .
N42A C43A C44A C45A -0.3(13) . .
C32A C43A C44A C45A -177.6(11) . .
N42A N41A C45A C44A -0.1(13) . .
C46A N41A C45A C44A -170.5(10) . .
C43A C44A C45A N41A 0.3(13) . .
N42A N41A C46A C64A -80.3(11) . .
C45A N41A C46A C64A 89.3(13) . .
N21A C26A C51A C52A -0.9(14) . .
N21A C26A C51A C56A 177.1(9) . .
C56A C51A C52A C53A 1.2(17) . .
C26A C51A C52A C53A 179.1(10) . .
C51A C52A C53A C54A -0.5(18) . .
C52A C53A C54A C55A -0.9(17) . .
C53A C54A C55A C64A -176.5(11) . .
C53A C54A C55A C56A 1.6(16) . .
C52A C51A C56A C61A 179.2(10) . .
C26A C51A C56A C61A 1.3(15) . .
C52A C51A C56A C55A -0.4(15) . .
C26A C51A C56A C55A -178.4(9) . .
C64A C55A C56A C51A 177.2(9) . .
C54A C55A C56A C51A -0.9(15) . .
C64A C55A C56A C61A -2.5(15) . .
C54A C55A C56A C61A 179.4(10) . .
C51A C56A C61A C62A -178.8(10) . .
C55A C56A C61A C62A 0.8(16) . .
C56A C61A C62A C63A 1.7(17) . .
C61A C62A C63A C64A -2.7(17) . .
C62A C63A C64A C55A 1.0(16) . .
C62A C63A C64A C46A -178.1(10) . .
C56A C55A C64A C63A 1.6(15) . .
C54A C55A C64A C63A 179.6(10) . .
C56A C55A C64A C46A -179.3(9) . .
C54A C55A C64A C46A -1.2(15) . .
N41A C46A C64A C63A -3.5(15) . .
N41A C46A C64A C55A 177.4(9) . .
C16B N11B C12B C13B 0.9(15) . .
Co3 N11B C12B C13B -179.4(8) . .
C16B N11B C12B C23B -174.7(9) . .
Co3 N11B C12B C23B 5.0(11) . .
N11B C12B C13B C14B 1.4(16) . .
C23B C12B C13B C14B 176.7(10) . .
C12B C13B C14B C15B -2.8(17) . .
C13B C14B C15B C16B 1.9(17) . .
C12B N11B C16B C15B -1.9(16) . .
Co3 N11B C16B C15B 178.5(9) . .
C14B C15B C16B N11B 0.5(18) . .
C25B N21B N22B C23B -0.8(11) . .
C26B N21B N22B C23B 174.1(9) . .
C25B N21B N22B Co3 -175.6(9) . .
C26B N21B N22B Co3 -0.6(17) . .
N21B N22B C23B C24B 0.6(11) . .
Co3 N22B C23B C24B 177.3(7) . .
N21B N22B C23B C12B 179.1(9) . .
Co3 N22B C23B C12B -4.2(12) . .
C13B C12B C23B N22B -175.9(10) . .
N11B C12B C23B N22B -0.4(14) . .
C13B C12B C23B C24B 2.3(18) . .
N11B C12B C23B C24B 177.8(10) . .
N22B C23B C24B C25B -0.3(12) . .
C12B C23B C24B C25B -178.6(11) . .
N22B N21B C25B C24B 0.6(13) . .
C26B N21B C25B C24B -174.2(9) . .
C23B C24B C25B N21B -0.2(12) . .
C25B N21B C26B C51B 88.5(12) . .
N22B N21B C26B C51B -85.6(11) . .
C36B N31B C32B C33B -2.7(18) . .
Co2 N31B C32B C33B -177.9(10) . .
C36B N31B C32B C43B 174.5(11) . .
Co2 N31B C32B C43B -0.8(13) . .
N31B C32B C33B C34B 2(2) . .
C43B C32B C33B C34B -175.3(12) . .
C32B C33B C34B C35B 0(2) . .
C33B C34B C35B C36B 0(2) . .
C32B N31B C36B C35B 2(2) . .
Co2 N31B C36B C35B 176.8(10) . .
C34B C35B C36B N31B -1(2) . .
C45B N41B N42B C43B 0.5(12) . .
C46B N41B N42B C43B 179.6(9) . .
C45B N41B N42B Co2 -168.8(9) . .
C46B N41B N42B Co2 10.3(16) . .
N41B N42B C43B C44B -0.1(12) . .
Co2 N42B C43B C44B 172.2(7) . .
N41B N42B C43B C32B -178.6(9) . .
Co2 N42B C43B C32B -6.2(12) . .
N31B C32B C43B N42B 4.7(15) . .
C33B C32B C43B N42B -178.1(11) . .
N31B C32B C43B C44B -173.3(11) . .
C33B C32B C43B C44B 4(2) . .
N42B C43B C44B C45B -0.3(13) . .
C32B C43B C44B C45B 177.8(12) . .
C43B C44B C45B N41B 0.6(13) . .
N42B N41B C45B C44B -0.8(13) . .
C46B N41B C45B C44B -179.7(10) . .
N42B N41B C46B C64B 78.4(12) . .
C45B N41B C46B C64B -102.8(12) . .
N21B C26B C51B C52B 3.9(14) . .
N21B C26B C51B C56B -174.9(9) . .
C56B C51B C52B C53B -1.8(16) . .
C26B C51B C52B C53B 179.5(10) . .
C51B C52B C53B C54B 0.7(17) . .
C52B C53B C54B C55B 2.3(17) . .
C53B C54B C55B C64B 174.7(10) . .
C53B C54B C55B C56B -3.9(16) . .
C52B C51B C56B C61B -179.0(10) . .
C26B C51B C56B C61B -0.2(15) . .
C52B C51B C56B C55B 0.0(15) . .
C26B C51B C56B C55B 178.7(9) . .
C54B C55B C56B C61B -178.2(10) . .
C64B C55B C56B C61B 3.1(14) . .
C54B C55B C56B C51B 2.8(14) . .
C64B C55B C56B C51B -175.9(9) . .
C51B C56B C61B C62B 177.8(10) . .
C55B C56B C61B C62B -1.2(15) . .
C56B C61B C62B C63B -1.2(16) . .
C61B C62B C63B C64B 1.8(16) . .
C62B C63B C64B C55B 0.2(15) . .
C62B C63B C64B C46B -179.5(9) . .
C54B C55B C64B C63B 178.8(10) . .
C56B C55B C64B C63B -2.6(14) . .
C54B C55B C64B C46B -1.5(15) . .
C56B C55B C64B C46B 177.1(9) . .
N41B C46B C64B C63B 8.0(14) . .
N41B C46B C64B C55B -171.7(9) . .
C16C N11C C12C C13C -0.7(15) . .
Co3 N11C C12C C13C -176.0(8) . .
C16C N11C C12C C23C -179.3(10) . .
Co3 N11C C12C C23C 5.4(11) . .
N11C C12C C13C C14C 1.7(17) . .
C23C C12C C13C C14C -179.9(11) . .
C12C C13C C14C C15C -1.6(18) . .
C13C C14C C15C C16C 0.7(19) . .
C12C N11C C16C C15C -0.1(16) . .
Co3 N11C C16C C15C 174.6(9) . .
C14C C15C C16C N11C 0.1(19) . .
C25C N21C N22C C23C 2.0(12) . .
C26C N21C N22C C23C 176.7(9) . .
C25C N21C N22C Co3 167.0(8) . .
C26C N21C N22C Co3 -18.3(15) . .
N21C N22C C23C C24C -1.0(12) . .
Co3 N22C C23C C24C -170.0(7) . .
N21C N22C C23C C12C 176.4(9) . .
Co3 N22C C23C C12C 7.4(12) . .
N11C C12C C23C N22C -8.6(14) . .
C13C C12C C23C N22C 172.9(10) . .
N11C C12C C23C C24C 168.2(11) . .
C13C C12C C23C C24C -10.4(19) . .
N22C C23C C24C C25C -0.4(13) . .
C12C C23C C24C C25C -177.3(12) . .
C23C C24C C25C N21C 1.7(14) . .
N22C N21C C25C C24C -2.4(14) . .
C26C N21C C25C C24C -176.6(11) . .
C25C N21C C26C C51C 90.3(14) . .
N22C N21C C26C C51C -83.4(12) . .
C36C N31C C32C C33C -2.8(17) . .
Co1 N31C C32C C33C 174.5(9) . .
C36C N31C C32C C43C 177.6(10) . .
Co1 N31C C32C C43C -5.0(13) . .
N31C C32C C33C C34C 3(2) . .
C43C C32C C33C C34C -177.7(13) . .
C32C C33C C34C C35C -2(2) . .
C33C C34C C35C C36C 1(2) . .
C32C N31C C36C C35C 2.0(19) . .
Co1 N31C C36C C35C -175.1(10) . .
C34C C35C C36C N31C -1(2) . .
C45C N41C N42C C43C -1.5(12) . .
C46C N41C N42C C43C -175.2(9) . .
C45C N41C N42C Co1 174.8(9) . .
C46C N41C N42C Co1 1.2(16) . .
N41C N42C C43C C44C 2.0(12) . .
Co1 N42C C43C C44C -175.4(7) . .
N41C N42C C43C C32C -179.6(10) . .
Co1 N42C C43C C32C 2.9(13) . .
N31C C32C C43C N42C 1.4(15) . .
C33C C32C C43C N42C -178.2(11) . .
N31C C32C C43C C44C 179.3(11) . .
C33C C32C C43C C44C 0(2) . .
N42C C43C C44C C45C -1.8(13) . .
C32C C43C C44C C45C -179.9(12) . .
C43C C44C C45C N41C 0.8(13) . .
N42C N41C C45C C44C 0.4(13) . .
C46C N41C C45C C44C 173.5(10) . .
N42C N41C C46C C64C 85.0(12) . .
C45C N41C C46C C64C -87.5(13) . .
N21C C26C C51C C52C -6.5(16) . .
N21C C26C C51C C56C 177.0(10) . .
C56C C51C C52C C53C -4.4(17) . .
C26C C51C C52C C53C 179.1(11) . .
C51C C52C C53C C54C 3.6(18) . .
C52C C53C C54C C55C 0.0(17) . .
C53C C54C C55C C64C 176.3(10) . .
C53C C54C C55C C56C -2.6(16) . .
C52C C51C C56C C61C -177.4(11) . .
C26C C51C C56C C61C -0.7(16) . .
C52C C51C C56C C55C 1.6(16) . .
C26C C51C C56C C55C 178.3(10) . .
C64C C55C C56C C51C -177.2(10) . .
C54C C55C C56C C51C 1.7(15) . .
C64C C55C C56C C61C 1.9(15) . .
C54C C55C C56C C61C -179.2(10) . .
C51C C56C C61C C62C 179.4(11) . .
C55C C56C C61C C62C 0.4(16) . .
C56C C61C C62C C63C -2.6(17) . .
C61C C62C C63C C64C 2.6(16) . .
C54C C55C C64C C63C 179.2(10) . .
C56C C55C C64C C63C -1.9(15) . .
C54C C55C C64C C46C -2.9(15) . .
C56C C55C C64C C46C 176.0(10) . .
C62C C63C C64C C55C -0.3(16) . .
C62C C63C C64C C46C -178.1(10) . .
N41C C46C C64C C55C -172.1(9) . .
N41C C46C C64C C63C 5.8(14) . .
C16D N11D C12D C13D 0.1(17) . .
Co1 N11D C12D C13D -177.9(8) . .
C16D N11D C12D C23D 174.7(10) . .
Co1 N11D C12D C23D -3.3(12) . .
N11D C12D C13D C14D 0.9(17) . .
C23D C12D C13D C14D -173.3(11) . .
C12D C13D C14D C15D -0.4(18) . .
C13D C14D C15D C16D -1(2) . .
C12D N11D C16D C15D -1.5(19) . .
Co1 N11D C16D C15D 176.3(10) . .
C14D C15D C16D N11D 2(2) . .
C25D N21D N22D C23D 0.3(11) . .
C26D N21D N22D C23D 179.4(9) . .
C25D N21D N22D Co1 172.1(8) . .
C26D N21D N22D Co1 -8.8(15) . .
N21D N22D C23D C24D 0.3(11) . .
Co1 N22D C23D C24D -174.0(6) . .
N21D N22D C23D C12D -176.1(9) . .
Co1 N22D C23D C12D 9.7(12) . .
N11D C12D C23D N22D -4.3(14) . .
C13D C12D C23D N22D 170.4(10) . .
N11D C12D C23D C24D -179.7(11) . .
C13D C12D C23D C24D -5.1(18) . .
N22D C23D C24D C25D -0.7(12) . .
C12D C23D C24D C25D 175.1(11) . .
N22D N21D C25D C24D -0.7(11) . .
C26D N21D C25D C24D -179.8(9) . .
C23D C24D C25D N21D 0.9(11) . .
C25D N21D C26D C51D -94.2(12) . .
N22D N21D C26D C51D 86.8(11) . .
C36D N31D C32D C33D 0.8(16) . .
Co4 N31D C32D C33D 177.1(9) . .
C36D N31D C32D C43D 177.9(10) . .
Co4 N31D C32D C43D -5.8(12) . .
N31D C32D C33D C34D -0.7(18) . .
C43D C32D C33D C34D -177.5(11) . .
C32D C33D C34D C35D 2.1(18) . .
C33D C34D C35D C36D -3.7(18) . .
C32D N31D C36D C35D -2.4(17) . .
Co4 N31D C36D C35D -178.3(9) . .
C34D C35D C36D N31D 3.9(19) . .
C45D N41D N42D C43D -1.9(12) . .
C46D N41D N42D C43D -174.9(10) . .
C45D N41D N42D Co4 -171.7(9) . .
C46D N41D N42D Co4 15.3(16) . .
N41D N42D C43D C44D 1.6(13) . .
Co4 N42D C43D C44D 174.3(8) . .
N41D N42D C43D C32D -176.1(9) . .
Co4 N42D C43D C32D -3.3(13) . .
N31D C32D C43D N42D 6.1(15) . .
C33D C32D C43D N42D -176.8(11) . .
N31D C32D C43D C44D -171.0(12) . .
C33D C32D C43D C44D 6(2) . .
N42D C43D C44D C45D -0.7(15) . .
C32D C43D C44D C45D 176.6(12) . .
N42D N41D C45D C44D 1.5(15) . .
C46D N41D C45D C44D 174.0(11) . .
C43D C44D C45D N41D -0.5(15) . .
N42D N41D C46D C64D 76.7(13) . 7_567
C45D N41D C46D C64D -95.0(14) . 7_567
N21D C26D C51D C52D 12.5(15) . .
N21D C26D C51D C56D -167.7(9) . .
C56D C51D C52D C53D 0.4(17) . .
C26D C51D C52D C53D -179.8(10) . .
C51D C52D C53D C54D 0.3(17) . .
C52D C53D C54D C55D -1.6(17) . .
C53D C54D C55D C64D 177.6(11) . .
C53D C54D C55D C56D 2.1(16) . .
C64D C55D C56D C61D 1.9(15) . .
C54D C55D C56D C61D 177.7(10) . .
C64D C55D C56D C51D -177.1(10) . .
C54D C55D C56D C51D -1.3(15) . .
C52D C51D C56D C61D -178.8(11) . .
C26D C51D C56D C61D 1.4(15) . .
C52D C51D C56D C55D 0.1(16) . .
C26D C51D C56D C55D -179.7(9) . .
C55D C56D C61D C62D -3.2(16) . .
C51D C56D C61D C62D 175.8(10) . .
C56D C61D C62D C63D 1.1(17) . .
C61D C62D C63D C64D 2.2(17) . .
C62D C63D C64D C55D -3.3(17) . .
C62D C63D C64D C46D 177.6(11) . 7_567
C56D C55D C64D C63D 1.2(16) . .
C54D C55D C64D C63D -174.3(10) . .
C56D C55D C64D C46D -179.7(10) . 7_567
C54D C55D C64D C46D 4.7(16) . 7_567
C16E N11E C12E C13E -3.4(16) . .
Co2 N11E C12E C13E 175.7(9) . .
C16E N11E C12E C23E 174.7(10) . .
Co2 N11E C12E C23E -6.2(12) . .
N11E C12E C13E C14E 2.0(18) . .
C23E C12E C13E C14E -175.9(11) . .
C12E C13E C14E C15E 0(2) . .
C13E C14E C15E C16E 0(2) . .
C12E N11E C16E C15E 3.0(18) . .
Co2 N11E C16E C15E -176.0(10) . .
C14E C15E C16E N11E -1(2) . .
C25E N21E N22E C23E -1.5(11) . .
C26E N21E N22E C23E -172.6(9) . .
C25E N21E N22E Co2 176.5(8) . .
C26E N21E N22E Co2 5.4(16) . .
N21E N22E C23E C24E 1.3(11) . .
Co2 N22E C23E C24E -177.4(7) . .
N21E N22E C23E C12E -177.2(9) . .
Co2 N22E C23E C12E 4.2(12) . .
N11E C12E C23E N22E 1.1(14) . .
C13E C12E C23E N22E 179.3(10) . .
N11E C12E C23E C24E -177.0(10) . .
C13E C12E C23E C24E 1.1(18) . .
N22E C23E C24E C25E -0.6(12) . .
C12E C23E C24E C25E 177.6(11) . .
N22E N21E C25E C24E 1.1(12) . .
C26E N21E C25E C24E 171.7(10) . .
C23E C24E C25E N21E -0.3(12) . .
C25E N21E C26E C51E -85.9(13) . .
N22E N21E C26E C51E 83.7(12) . .
C36E N31E C32E C33E 0.6(19) . .
Co4 N31E C32E C33E 171.6(11) . .
C36E N31E C32E C43E -178.6(11) . .
Co4 N31E C32E C43E -7.6(14) . .
N31E C32E C33E C34E -1(2) . .
C43E C32E C33E C34E 178.5(13) . .
C32E C33E C34E C35E 2(2) . .
C33E C34E C35E C36E -3(2) . .
C32E N31E C36E C35E -1.6(18) . .
Co4 N31E C36E C35E -171.5(9) . .
C34E C35E C36E N31E 2.7(19) . .
C45E N41E N42E C43E -0.2(15) . .
C46E N41E N42E C43E -171.1(11) . .
C45E N41E N42E Co4 -161.6(11) . .
C46E N41E N42E Co4 27.5(18) . .
N41E N42E C43E C44E 0.7(15) . .
Co4 N42E C43E C44E 167.0(10) . .
N41E N42E C43E C32E -178.9(11) . .
Co4 N42E C43E C32E -12.7(15) . .
N31E C32E C43E N42E 13.5(17) . .
C33E C32E C43E N42E -165.8(13) . .
N31E C32E C43E C44E -166.0(16) . .
C33E C32E C43E C44E 15(3) . .
N42E C43E C44E C45E -1.0(19) . .
C32E C43E C44E C45E 178.5(16) . .
N42E N41E C45E C44E -0.5(19) . .
C46E N41E C45E C44E 169.6(14) . .
C43E C44E C45E N41E 1(2) . .
C45E N41E C46E C64E -90.7(17) . 7_567
N42E N41E C46E C64E 78.6(14) . 7_567
N21E C26E C51E C52E 6.2(14) . .
N21E C26E C51E C56E -173.5(9) . .
C56E C51E C52E C53E 2.9(16) . .
C26E C51E C52E C53E -176.9(10) . .
C51E C52E C53E C54E 0.9(16) . .
C52E C53E C54E C55E -3.2(17) . .
C53E C54E C55E C56E 1.7(17) . .
C53E C54E C55E C64E -177.3(11) . .
C54E C55E C56E C61E -178.4(10) . .
C64E C55E C56E C61E 0.7(15) . .
C54E C55E C56E C51E 1.9(15) . .
C64E C55E C56E C51E -179.0(10) . .
C52E C51E C56E C61E 176.1(10) . .
C26E C51E C56E C61E -4.2(15) . .
C52E C51E C56E C55E -4.2(15) . .
C26E C51E C56E C55E 175.6(9) . .
C55E C56E C61E C62E -0.4(16) . .
C51E C56E C61E C62E 179.3(11) . .
C56E C61E C62E C63E 0.5(19) . .
C61E C62E C63E C64E -1(2) . .
C62E C63E C64E C55E 1.2(19) . .
C62E C63E C64E C46E -178.7(12) . 7_567
C54E C55E C64E C63E 178.0(11) . .
C56E C55E C64E C63E -1.1(16) . .
C54E C55E C64E C46E -2.1(16) . 7_567
C56E C55E C64E C46E 178.8(10) . 7_567
C16F N11F C12F C13F -0.8(15) . .
Co1 N11F C12F C13F 174.2(8) . .
C16F N11F C12F C23F 178.8(10) . .
Co1 N11F C12F C23F -6.2(11) . .
N11F C12F C13F C14F 0.5(17) . .
C23F C12F C13F C14F -179.1(10) . .
C12F C13F C14F C15F 0.4(18) . .
C13F C14F C15F C16F -0.8(17) . .
C12F N11F C16F C15F 0.3(16) . .
Co1 N11F C16F C15F -174.1(8) . .
C14F C15F C16F N11F 0.5(17) . .
C25F N21F N22F C23F -1.4(11) . .
C26F N21F N22F C23F -177.3(9) . .
C25F N21F N22F Co1 169.3(9) . .
C26F N21F N22F Co1 -6.6(16) . .
N21F N22F C23F C24F 1.4(12) . .
Co1 N22F C23F C24F -172.2(7) . .
N21F N22F C23F C12F -179.6(9) . .
Co1 N22F C23F C12F 6.7(12) . .
N11F C12F C23F N22F -0.4(14) . .
C13F C12F C23F N22F 179.2(10) . .
N11F C12F C23F C24F 178.3(11) . .
C13F C12F C23F C24F -2.1(18) . .
N22F C23F C24F C25F -1.0(13) . .
C12F C23F C24F C25F -179.8(11) . .
N22F N21F C25F C24F 0.8(13) . .
C26F N21F C25F C24F 176.4(10) . .
C23F C24F C25F N21F 0.1(13) . .
C25F N21F C26F C51F -86.9(12) . .
N22F N21F C26F C51F 88.3(11) . .
C36F N31F C32F C33F -1.4(16) . .
Co2 N31F C32F C33F -178.9(8) . .
C36F N31F C32F C43F 177.4(10) . .
Co2 N31F C32F C43F -0.1(12) . .
N31F C32F C33F C34F 2.7(17) . .
C43F C32F C33F C34F -176.0(11) . .
C32F C33F C34F C35F -1.3(19) . .
C33F C34F C35F C36F -1(2) . .
C32F N31F C36F C35F -1.1(17) . .
Co2 N31F C36F C35F 176.0(9) . .
C34F C35F C36F N31F 2(2) . .
C45F N41F N42F C43F -0.2(12) . .
C46F N41F N42F C43F -175.4(9) . .
C45F N41F N42F Co2 -166.0(9) . .
C46F N41F N42F Co2 18.8(16) . .
N41F N42F C43F C44F 1.2(12) . .
Co2 N42F C43F C44F 171.3(7) . .
N41F N42F C43F C32F -175.1(9) . .
Co2 N42F C43F C32F -5.0(12) . .
N31F C32F C43F N42F 3.5(14) . .
C33F C32F C43F N42F -177.8(10) . .
N31F C32F C43F C44F -172.0(11) . .
C33F C32F C43F C44F 6.8(19) . .
N42F C43F C44F C45F -1.6(13) . .
C32F C43F C44F C45F 174.1(11) . .
N42F N41F C45F C44F -0.8(13) . .
C46F N41F C45F C44F 174.2(10) . .
C43F C44F C45F N41F 1.4(13) . .
N42F N41F C46F C64F 85.7(12) . .
C45F N41F C46F C64F -88.7(13) . .
N21F C26F C51F C52F 7.6(14) . .
N21F C26F C51F C56F -172.5(9) . .
C56F C51F C52F C53F 0.9(16) . .
C26F C51F C52F C53F -179.2(10) . .
C51F C52F C53F C54F 2.1(17) . .
C52F C53F C54F C55F -2.7(18) . 7_567
C52F C51F C56F C55F -3.3(15) . 7_567
C26F C51F C56F C55F 176.8(9) . 7_567
C52F C51F C56F C61F 179.3(10) . .
C26F C51F C56F C61F -0.6(14) . .
C55F C56F C61F C62F -3.7(16) 7_567 7_567
C51F C56F C61F C62F 173.7(10) . 7_567
C61F C62F C63F C64F -3.6(17) 7_567 .
C62F C63F C64F C55F 2.8(16) . .
C62F C63F C64F C46F -179.6(10) . .
C54F C55F C64F C63F 176.8(10) 7_567 .
C56F C55F C64F C63F 1.0(15) 7_567 .
C54F C55F C64F C46F -0.8(16) 7_567 .
C56F C55F C64F C46F -176.5(10) 7_567 .
N41F C46F C64F C63F 2.0(15) . .
N41F C46F C64F C55F 179.5(9) . .
