#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:35:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124617.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_7124617
loop_
_publ_author_name
'Taylor, Christopher G. P.'
'Piper, Jerico R.'
'Ward, Michael D.'
_publ_section_title
;
 Binding of chemical warfare agent simulants as guests in a coordination
 cage: contributions to binding and a fluorescence-based response.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6225
_journal_page_last               6228
_journal_paper_doi               10.1039/c6cc02021f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '12(C28 H22 N6) Co8, 16(BF4) , C7 H17 O3 P'
_chemical_formula_sum            'C343 H281 B16 Co8 F64 N72 O3 P'
_chemical_formula_weight         7350.75
_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
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.733(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.7148(10)
_cell_length_b                   29.7919(8)
_cell_length_c                   39.8554(11)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.47
_cell_volume                     38576.6(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1222
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            170692
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         0.927
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       Block
_exptl_crystal_F_000             15016
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.701
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1674
_refine_ls_number_reflns         43994
_refine_ls_number_restraints     2142
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.2367
_refine_ls_R_factor_gt           0.1335
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3770
_refine_ls_wR_factor_ref         0.4320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19630
_reflns_number_total             43994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02021f2.cif
_cod_data_source_block           imw1840_0m_a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7124617
_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   0.919
_shelx_estimated_absorpt_t_max   0.958
_solvent_exptl_crystal_recrystallization_method MeOH
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
Co01 Co 0.85641(3) 0.77903(3) 0.27613(2) 0.0379(3) Uani 1 1 d . . . . .
Co02 Co 0.48298(3) 0.65920(3) 0.46215(3) 0.0399(3) Uani 1 1 d . . . . .
Co03 Co 0.90102(3) 0.51857(3) 0.63601(3) 0.0422(3) Uani 1 1 d . . . . .
Co04 Co 0.73114(4) 0.45346(4) 0.38640(3) 0.0474(3) Uani 1 1 d . . . . .
N11A N 0.90347(13) 0.79451(16) 0.24269(10) 0.0467(15) Uani 1 1 d G U . . .
C12A C 0.90487(15) 0.76404(15) 0.21644(12) 0.0515(18) Uani 1 1 d G U . . .
C13A C 0.93180(18) 0.77101(18) 0.19244(11) 0.064(2) Uani 1 1 d G U . . .
H13A H 0.9328 0.7502 0.1745 0.076 Uiso 1 1 calc R U . . .
C14A C 0.95733(16) 0.8085(2) 0.19468(12) 0.068(2) Uani 1 1 d G U . . .
H14A H 0.9757 0.8132 0.1783 0.082 Uiso 1 1 calc R U . . .
C15A C 0.95592(16) 0.83893(18) 0.22093(14) 0.064(2) Uani 1 1 d G U . . .
H15A H 0.9734 0.8645 0.2225 0.077 Uiso 1 1 calc R U . . .
C16A C 0.92899(16) 0.83196(16) 0.24493(11) 0.056(2) Uani 1 1 d G U . . .
H16A H 0.9280 0.8528 0.2629 0.067 Uiso 1 1 calc R U . . .
N21A N 0.84934(16) 0.72691(15) 0.23973(10) 0.0453(15) Uani 1 1 d G U . . .
N22A N 0.82274(14) 0.68988(16) 0.23142(12) 0.0511(16) Uani 1 1 d G U . . .
C23A C 0.83440(19) 0.66951(16) 0.20176(13) 0.059(2) Uani 1 1 d G U . . .
H23A H 0.8218 0.6440 0.1906 0.071 Uiso 1 1 calc R U . . .
C24A C 0.86821(19) 0.6939(2) 0.19175(12) 0.067(2) Uani 1 1 d G U . . .
H24A H 0.8822 0.6877 0.1727 0.080 Uiso 1 1 calc R U . . .
C25A C 0.87745(15) 0.72942(18) 0.21522(13) 0.0524(18) Uani 1 1 d G U . . .
C26A C 0.7946(3) 0.6743(3) 0.2536(2) 0.0513(19) Uani 1 1 d . U . . .
H26A H 0.7720 0.6579 0.2402 0.062 Uiso 1 1 calc R U . . .
H26B H 0.7824 0.7006 0.2639 0.062 Uiso 1 1 calc R U . . .
N31A N 0.69772(16) 0.45335(18) 0.42962(10) 0.0561(18) Uani 1 1 d G U . . .
C32A C 0.70511(16) 0.49041(15) 0.45065(12) 0.0510(19) Uani 1 1 d G U . . .
C33A C 0.68754(18) 0.49280(18) 0.48071(11) 0.058(2) Uani 1 1 d G U . . .
H33A H 0.6926 0.5181 0.4951 0.069 Uiso 1 1 calc R U . . .
C34A C 0.66258(18) 0.4581(2) 0.48974(11) 0.070(3) Uani 1 1 d G U . . .
H34A H 0.6506 0.4598 0.5103 0.084 Uiso 1 1 calc R U . . .
C35A C 0.65519(19) 0.4211(2) 0.46872(14) 0.082(3) Uani 1 1 d G U . . .
H35A H 0.6381 0.3974 0.4749 0.098 Uiso 1 1 calc R U . . .
C36A C 0.67276(19) 0.41868(17) 0.43866(13) 0.077(3) Uani 1 1 d G U . . .
H36A H 0.6677 0.3934 0.4243 0.093 Uiso 1 1 calc R U . . .
N41A N 0.75288(16) 0.51410(14) 0.41382(11) 0.0464(16) Uani 1 1 d G U . . .
N42A N 0.78024(15) 0.55079(17) 0.41198(12) 0.0522(17) Uani 1 1 d G U . . .
C43A C 0.77573(19) 0.58002(15) 0.43946(15) 0.065(2) Uani 1 1 d G U . . .
H43A H 0.7903 0.6072 0.4444 0.078 Uiso 1 1 calc R U . . .
C44A C 0.74558(19) 0.56139(19) 0.45827(12) 0.062(2) Uani 1 1 d G U . . .
H44A H 0.7365 0.5740 0.4780 0.075 Uiso 1 1 calc R U . . .
C45A C 0.73146(16) 0.52065(18) 0.44243(13) 0.0495(19) Uani 1 1 d G U . . .
C46A C 0.8056(3) 0.5573(3) 0.3864(2) 0.054(2) Uani 1 1 d . U . . .
H46A H 0.8131 0.5276 0.3778 0.065 Uiso 1 1 calc R U . . .
H46B H 0.8314 0.5721 0.3963 0.065 Uiso 1 1 calc R U . . .
C51A C 0.81379(12) 0.64403(13) 0.28157(9) 0.0477(18) Uani 1 1 d G U . . .
C52A C 0.85502(12) 0.63220(14) 0.28260(10) 0.0495(19) Uani 1 1 d G U . . .
H52A H 0.8708 0.6428 0.2657 0.059 Uiso 1 1 calc R U . . .
C53A C 0.87319(9) 0.60481(15) 0.30838(12) 0.0502(19) Uani 1 1 d G U . . .
H53A H 0.9014 0.5967 0.3091 0.060 Uiso 1 1 calc R U . . .
C54A C 0.85013(10) 0.58925(13) 0.33314(10) 0.0490(19) Uani 1 1 d G U . . .
H54A H 0.8625 0.5705 0.3508 0.059 Uiso 1 1 calc R U . . .
C55A C 0.80890(9) 0.60108(9) 0.33211(7) 0.0486(17) Uani 1 1 d G U . . .
C56A C 0.79073(9) 0.62847(9) 0.30633(8) 0.0423(16) Uani 1 1 d G U . . .
C61A C 0.74950(10) 0.64031(14) 0.30530(11) 0.058(2) Uani 1 1 d G U . . .
H61A H 0.7371 0.6590 0.2877 0.069 Uiso 1 1 calc R U . . .
C62A C 0.72644(9) 0.62475(15) 0.33006(13) 0.060(2) Uani 1 1 d G U . . .
H62A H 0.6983 0.6328 0.3294 0.072 Uiso 1 1 calc R U . . .
C63A C 0.74461(12) 0.59735(15) 0.35584(11) 0.055(2) Uani 1 1 d G U . . .
H63A H 0.7289 0.5867 0.3728 0.066 Uiso 1 1 calc R U . . .
C64A C 0.78584(12) 0.58552(13) 0.35687(9) 0.0492(18) Uani 1 1 d G U . . .
N11B N 0.81332(13) 0.82237(14) 0.24794(11) 0.0470(15) Uani 1 1 d G U . . .
C12B C 0.81389(14) 0.86679(15) 0.25865(11) 0.0451(17) Uani 1 1 d G U . . .
C13B C 0.78394(17) 0.89655(13) 0.24457(13) 0.0524(19) Uani 1 1 d G U . . .
H13B H 0.7843 0.9269 0.2519 0.063 Uiso 1 1 calc R U . . .
C14B C 0.75341(15) 0.88189(17) 0.21979(14) 0.059(2) Uani 1 1 d G U . . .
H14B H 0.7329 0.9022 0.2102 0.071 Uiso 1 1 calc R U . . .
C15B C 0.75284(14) 0.83746(19) 0.20908(12) 0.060(2) Uani 1 1 d G U . . .
H15B H 0.7320 0.8274 0.1921 0.072 Uiso 1 1 calc R U . . .
C16B C 0.78280(16) 0.80770(13) 0.22316(12) 0.0499(19) Uani 1 1 d G U . . .
H16B H 0.7824 0.7773 0.2158 0.060 Uiso 1 1 calc R U . . .
N21B N 0.86945(14) 0.84362(11) 0.29891(11) 0.0393(13) Uani 1 1 d G U . . .
N22B N 0.90064(13) 0.86429(15) 0.32152(11) 0.0470(15) Uani 1 1 d G U . . .
C23B C 0.89477(17) 0.91148(14) 0.31936(14) 0.058(2) Uani 1 1 d G U . . .
H23B H 0.9112 0.9335 0.3318 0.070 Uiso 1 1 calc R U . . .
C24B C 0.85996(18) 0.91996(12) 0.29542(15) 0.057(2) Uani 1 1 d G U . . .
H24B H 0.8490 0.9487 0.2890 0.069 Uiso 1 1 calc R U . . .
C25B C 0.84431(14) 0.87802(17) 0.28279(12) 0.0465(17) Uani 1 1 d G U . . .
C26B C 0.9301(2) 0.8401(3) 0.34142(18) 0.0414(17) Uani 1 1 d . U . . .
H26C H 0.9553 0.8585 0.3458 0.050 Uiso 1 1 calc R U . . .
H26D H 0.9370 0.8129 0.3289 0.050 Uiso 1 1 calc R U . . .
N31B N 1.06124(15) 0.81056(16) 0.57484(13) 0.0518(16) Uani 1 1 d G U . . .
C32B C 1.06189(17) 0.76392(16) 0.57397(14) 0.056(2) Uani 1 1 d G U . . .
C33B C 1.0908(2) 0.74039(14) 0.59549(17) 0.067(2) Uani 1 1 d G U . . .
H33B H 1.0913 0.7085 0.5949 0.080 Uiso 1 1 calc R U . . .
C34B C 1.11909(19) 0.7635(2) 0.61787(17) 0.084(3) Uani 1 1 d G U . . .
H34B H 1.1389 0.7474 0.6326 0.100 Uiso 1 1 calc R U . . .
C35B C 1.1184(2) 0.8101(2) 0.61874(17) 0.092(3) Uani 1 1 d G U . . .
H35B H 1.1378 0.8259 0.6340 0.110 Uiso 1 1 calc R U . . .
C36B C 1.0895(2) 0.83366(14) 0.59723(16) 0.069(2) Uani 1 1 d G U . . .
H36B H 1.0891 0.8655 0.5978 0.083 Uiso 1 1 calc R U . . .
N41B N 1.00313(15) 0.77111(10) 0.53271(12) 0.0432(14) Uani 1 1 d G U . . .
N42B N 0.97604(13) 0.74255(14) 0.51205(11) 0.0424(14) Uani 1 1 d G U . . .
C43B C 0.98885(17) 0.69753(11) 0.51856(13) 0.0486(18) Uani 1 1 d G U . . .
H43B H 0.9762 0.6715 0.5082 0.058 Uiso 1 1 calc R U . . .
C44B C 1.02387(17) 0.69827(14) 0.54325(14) 0.0524(19) Uani 1 1 d G U . . .
H44B H 1.0388 0.6728 0.5523 0.063 Uiso 1 1 calc R U . . .
C45B C 1.03270(14) 0.74374(16) 0.55199(12) 0.0507(18) Uani 1 1 d G U . . .
C46B C 0.9448(2) 0.7584(2) 0.48887(17) 0.0398(16) Uani 1 1 d . U . . .
H46C H 0.9343 0.7867 0.4976 0.048 Uiso 1 1 calc R U . . .
H46D H 0.9220 0.7363 0.4871 0.048 Uiso 1 1 calc R U . . .
C51B C 0.91625(11) 0.82571(13) 0.37558(7) 0.0400(16) Uani 1 1 d G U . . .
C52B C 0.87785(10) 0.83921(13) 0.38348(9) 0.0436(17) Uani 1 1 d G U . . .
H52B H 0.8599 0.8556 0.3675 0.052 Uiso 1 1 calc R U . . .
C53B C 0.86566(9) 0.82867(14) 0.41480(10) 0.0457(18) Uani 1 1 d G U . . .
H53B H 0.8394 0.8379 0.4202 0.055 Uiso 1 1 calc R U . . .
C54B C 0.89187(9) 0.80462(13) 0.43822(8) 0.0441(17) Uani 1 1 d G U . . .
H54B H 0.8835 0.7974 0.4596 0.053 Uiso 1 1 calc R U . . .
C55B C 0.93028(8) 0.79112(9) 0.43032(6) 0.0369(15) Uani 1 1 d G U . . .
C56B C 0.94247(8) 0.80166(9) 0.39900(6) 0.0379(15) Uani 1 1 d G U . . .
C61B C 0.98087(10) 0.78816(13) 0.39110(8) 0.0415(17) Uani 1 1 d G U . . .
H61B H 0.9892 0.7954 0.3697 0.050 Uiso 1 1 calc R U . . .
C62B C 1.00708(9) 0.76411(13) 0.41452(10) 0.0465(18) Uani 1 1 d G U . . .
H62B H 1.0333 0.7549 0.4091 0.056 Uiso 1 1 calc R U . . .
C63B C 0.99490(10) 0.75357(12) 0.44584(9) 0.0392(16) Uani 1 1 d G U . . .
H63B H 1.0128 0.7371 0.4618 0.047 Uiso 1 1 calc R U . . .
C64B C 0.95649(11) 0.76707(12) 0.45374(7) 0.0372(15) Uani 1 1 d G U . . .
N11C N 0.89542(13) 0.73848(14) 0.30990(9) 0.0407(14) Uani 1 1 d G U . . .
C12C C 0.87739(12) 0.72325(16) 0.33768(11) 0.0428(17) Uani 1 1 d G U . . .
C13C C 0.90036(17) 0.69826(16) 0.36262(10) 0.053(2) Uani 1 1 d G U . . .
H13C H 0.8880 0.6879 0.3816 0.064 Uiso 1 1 calc R U . . .
C14C C 0.94137(17) 0.68850(17) 0.35979(12) 0.063(2) Uani 1 1 d G U . . .
H14C H 0.9571 0.6714 0.3768 0.076 Uiso 1 1 calc R U . . .
C15C C 0.95940(12) 0.70373(18) 0.33202(14) 0.060(2) Uani 1 1 d G U . . .
H15C H 0.9874 0.6971 0.3301 0.072 Uiso 1 1 calc R U . . .
C16C C 0.93642(14) 0.72872(17) 0.30707(11) 0.053(2) Uani 1 1 d G U . . .
H16C H 0.9487 0.7391 0.2881 0.064 Uiso 1 1 calc R U . . .
N21C N 0.81528(13) 0.75743(14) 0.31205(9) 0.0352(13) Uani 1 1 d G U . . .
N22C N 0.77346(12) 0.75975(16) 0.31825(11) 0.0447(15) Uani 1 1 d G U . . .
C23C C 0.76943(14) 0.73546(19) 0.34834(12) 0.056(2) Uani 1 1 d G U . . .
H23C H 0.7448 0.7315 0.3584 0.068 Uiso 1 1 calc R U . . .
C24C C 0.80875(18) 0.71813(18) 0.36074(10) 0.053(2) Uani 1 1 d G U . . .
H24C H 0.8150 0.7005 0.3806 0.064 Uiso 1 1 calc R U . . .
C25C C 0.83709(12) 0.73171(17) 0.33831(12) 0.0443(17) Uani 1 1 d G U . . .
C26C C 0.7442(2) 0.7872(2) 0.30073(18) 0.0399(16) Uani 1 1 d . U . . .
H26E H 0.7166 0.7747 0.3029 0.048 Uiso 1 1 calc R U . . .
H26F H 0.7482 0.7864 0.2765 0.048 Uiso 1 1 calc R U . . .
N31C N 0.54599(15) 1.02263(17) 0.34447(14) 0.0570(18) Uani 1 1 d G U . . .
C32C C 0.55289(15) 1.0483(2) 0.31657(15) 0.061(2) Uani 1 1 d G U . . .
C33C C 0.52385(19) 1.0798(2) 0.30364(16) 0.088(3) Uani 1 1 d G U . . .
H33C H 0.5286 1.0974 0.2846 0.106 Uiso 1 1 calc R U . . .
C34C C 0.48791(17) 1.0856(2) 0.3186(2) 0.100(4) Uani 1 1 d G U . . .
H34C H 0.4681 1.1071 0.3098 0.120 Uiso 1 1 calc R U . . .
C35C C 0.48101(16) 1.0599(2) 0.34650(19) 0.088(3) Uani 1 1 d G U . . .
H35C H 0.4564 1.0638 0.3567 0.106 Uiso 1 1 calc R U . . .
C36C C 0.51005(18) 1.0284(2) 0.35943(14) 0.070(3) Uani 1 1 d G U . . .
H36C H 0.5053 1.0108 0.3785 0.084 Uiso 1 1 calc R U . . .
N41C N 0.61793(15) 1.01203(15) 0.31979(11) 0.0490(16) Uani 1 1 d G U . . .
N42C N 0.65455(13) 1.01573(16) 0.30406(12) 0.0489(16) Uani 1 1 d G U . . .
C43C C 0.64835(16) 1.04957(18) 0.27888(13) 0.057(2) Uani 1 1 d G U . . .
H43C H 0.6678 1.0590 0.2645 0.068 Uiso 1 1 calc R U . . .
C44C C 0.60790(17) 1.06679(17) 0.27906(14) 0.059(2) Uani 1 1 d G U . . .
H44C H 0.5956 1.0898 0.2648 0.071 Uiso 1 1 calc R U . . .
C45C C 0.58910(13) 1.04359(19) 0.30434(15) 0.056(2) Uani 1 1 d G U . . .
C46C C 0.6889(2) 0.9889(2) 0.31348(19) 0.0430(17) Uani 1 1 d . U . . .
H46E H 0.6932 0.9873 0.3385 0.052 Uiso 1 1 calc R U . . .
H46F H 0.7133 1.0040 0.3060 0.052 Uiso 1 1 calc R U . . .
C51C C 0.74521(11) 0.83579(10) 0.31237(10) 0.0390(15) Uani 1 1 d G U . . .
C52C C 0.77800(10) 0.84940(13) 0.33548(10) 0.0462(18) Uani 1 1 d G U . . .
H52C H 0.7987 0.8285 0.3436 0.055 Uiso 1 1 calc R U . . .
C53C C 0.78046(10) 0.89363(15) 0.34665(10) 0.053(2) Uani 1 1 d G U . . .
H53C H 0.8029 0.9029 0.3624 0.063 Uiso 1 1 calc R U . . .
C54C C 0.75013(11) 0.92424(11) 0.33471(10) 0.052(2) Uani 1 1 d G U . . .
H54C H 0.7518 0.9545 0.3423 0.063 Uiso 1 1 calc R U . . .
C55C C 0.71734(9) 0.91063(9) 0.31160(7) 0.0404(16) Uani 1 1 d G U . . .
C56C C 0.71488(8) 0.86641(9) 0.30043(7) 0.0376(15) Uani 1 1 d G U . . .
C61C C 0.68209(10) 0.85280(11) 0.27731(9) 0.0416(16) Uani 1 1 d G U . . .
H61C H 0.6804 0.8226 0.2697 0.050 Uiso 1 1 calc R U . . .
C62C C 0.65176(10) 0.88341(14) 0.26537(9) 0.0459(18) Uani 1 1 d G U . . .
H62C H 0.6293 0.8741 0.2496 0.055 Uiso 1 1 calc R U . . .
C63C C 0.65422(10) 0.92763(13) 0.27654(10) 0.0458(17) Uani 1 1 d G U . . .
H63C H 0.6335 0.9486 0.2684 0.055 Uiso 1 1 calc R U . . .
C64C C 0.68701(11) 0.94124(9) 0.29965(10) 0.0417(16) Uani 1 1 d G U . . .
N11D N 0.7043(2) 0.3905(2) 0.36659(16) 0.0544(17) Uani 1 1 d . U . . .
C12D C 0.7245(3) 0.3541(3) 0.3759(2) 0.062(2) Uani 1 1 d . U . . .
C13D C 0.7088(4) 0.3107(3) 0.3681(3) 0.079(3) Uani 1 1 d . U . . .
H13D H 0.7240 0.2848 0.3759 0.094 Uiso 1 1 calc R U . . .
C14D C 0.6720(4) 0.3067(4) 0.3495(3) 0.083(3) Uani 1 1 d . U . . .
H14D H 0.6608 0.2778 0.3442 0.100 Uiso 1 1 calc R U . . .
C15D C 0.6506(4) 0.3449(3) 0.3379(2) 0.072(3) Uani 1 1 d . U . . .
H15D H 0.6248 0.3424 0.3243 0.087 Uiso 1 1 calc R U . . .
C16D C 0.6670(3) 0.3862(3) 0.3464(2) 0.059(2) Uani 1 1 d . U . . .
H16D H 0.6525 0.4124 0.3384 0.071 Uiso 1 1 calc R U . . .
N21D N 0.77224(17) 0.40347(16) 0.40794(14) 0.0554(17) Uani 1 1 d G U . . .
N22D N 0.81160(17) 0.40169(18) 0.42716(14) 0.0645(19) Uani 1 1 d G U . . .
C23D C 0.82587(19) 0.3567(2) 0.42688(19) 0.087(3) Uani 1 1 d G U . . .
H23D H 0.8514 0.3459 0.4378 0.105 Uiso 1 1 calc R U . . .
C24D C 0.7953(2) 0.33066(15) 0.4075(2) 0.086(3) Uani 1 1 d G U . . .
H24D H 0.7968 0.2994 0.4031 0.103 Uiso 1 1 calc R U . . .
C25D C 0.76218(18) 0.35956(19) 0.39578(16) 0.065(2) Uani 1 1 d G U . . .
C26D C 0.8271(3) 0.4387(3) 0.4468(2) 0.065(2) Uani 1 1 d . U . . .
H26G H 0.8233 0.4662 0.4329 0.078 Uiso 1 1 calc R U . . .
H26H H 0.8571 0.4345 0.4531 0.078 Uiso 1 1 calc R U . . .
N31D N 0.92129(15) 0.57755(13) 0.66305(12) 0.0485(15) Uani 1 1 d G U . . .
C32D C 0.89665(13) 0.61522(16) 0.65618(12) 0.0458(17) Uani 1 1 d G U . . .
C33D C 0.90780(18) 0.65588(14) 0.67174(14) 0.057(2) Uani 1 1 d G U . . .
H33D H 0.8910 0.6816 0.6670 0.068 Uiso 1 1 calc R U . . .
C34D C 0.9436(2) 0.65888(16) 0.69417(14) 0.071(3) Uani 1 1 d G U . . .
H34D H 0.9512 0.6867 0.7048 0.086 Uiso 1 1 calc R U . . .
C35D C 0.96822(16) 0.6212(2) 0.70104(13) 0.073(3) Uani 1 1 d G U . . .
H35D H 0.9927 0.6233 0.7164 0.087 Uiso 1 1 calc R U . . .
C36D C 0.95707(15) 0.58055(17) 0.68548(14) 0.066(2) Uani 1 1 d G U . . .
H36D H 0.9739 0.5548 0.6902 0.079 Uiso 1 1 calc R U . . .
N41D N 0.85203(13) 0.56529(12) 0.62227(12) 0.0392(13) Uani 1 1 d G U . . .
N42D N 0.81273(13) 0.56722(13) 0.60296(12) 0.0449(15) Uani 1 1 d G U . . .
C43D C 0.79831(13) 0.61213(16) 0.60369(14) 0.0512(19) Uani 1 1 d G U . . .
H43D H 0.7728 0.6230 0.5929 0.061 Uiso 1 1 calc R U . . .
C44D C 0.82868(17) 0.63794(11) 0.62346(14) 0.0513(19) Uani 1 1 d G U . . .
H44D H 0.8271 0.6691 0.6282 0.062 Uiso 1 1 calc R U . . .
C45D C 0.86189(14) 0.60900(15) 0.63494(12) 0.0440(16) Uani 1 1 d G U . . .
C46D C 0.7954(2) 0.5311(3) 0.5842(2) 0.0467(18) Uani 1 1 d . U . . .
H46G H 0.7651 0.5341 0.5820 0.056 Uiso 1 1 calc R U . . .
H46H H 0.8027 0.5031 0.5970 0.056 Uiso 1 1 calc R U . . .
C51D C 0.80666(14) 0.44521(13) 0.47881(9) 0.054(2) Uani 1 1 d G U . . .
C52D C 0.78018(15) 0.41290(12) 0.48920(11) 0.061(2) Uani 1 1 d G U . . .
H52D H 0.7736 0.3870 0.4757 0.074 Uiso 1 1 calc R U . . .
C53D C 0.76332(14) 0.41842(12) 0.51936(12) 0.056(2) Uani 1 1 d G U . . .
H53D H 0.7452 0.3963 0.5265 0.068 Uiso 1 1 calc R U . . .
C54D C 0.77294(12) 0.45625(12) 0.53914(10) 0.0497(19) Uani 1 1 d G U . . .
H54D H 0.7614 0.4600 0.5598 0.060 Uiso 1 1 calc R U . . .
C55D C 0.79941(9) 0.48856(10) 0.52875(7) 0.0466(17) Uani 1 1 d G U . . .
C56D C 0.81627(10) 0.48304(10) 0.49858(7) 0.0489(18) Uani 1 1 d G U . . .
C61D C 0.84274(13) 0.51535(14) 0.48819(9) 0.054(2) Uani 1 1 d G U . . .
H61D H 0.8543 0.5116 0.4676 0.064 Uiso 1 1 calc R U . . .
C62D C 0.85235(13) 0.55318(13) 0.50796(11) 0.056(2) Uani 1 1 d G U . . .
H62D H 0.8704 0.5753 0.5009 0.068 Uiso 1 1 calc R U . . .
C63D C 0.83549(14) 0.55871(11) 0.53813(11) 0.052(2) Uani 1 1 d G U . . .
H63D H 0.8421 0.5846 0.5516 0.062 Uiso 1 1 calc R U . . .
C64D C 0.80902(13) 0.52640(12) 0.54852(9) 0.0447(17) Uani 1 1 d G U . . .
N11E N 0.76808(15) 0.46249(16) 0.34595(10) 0.0486(15) Uani 1 1 d G U . . .
C12E C 0.74962(12) 0.48816(16) 0.31923(12) 0.0460(17) Uani 1 1 d G U . . .
C13E C 0.77204(17) 0.50075(16) 0.29322(10) 0.0516(19) Uani 1 1 d G U . . .
H13E H 0.7594 0.5183 0.2750 0.062 Uiso 1 1 calc R U . . .
C14E C 0.81291(17) 0.48769(19) 0.29391(12) 0.062(2) Uani 1 1 d G U . . .
H14E H 0.8282 0.4963 0.2761 0.075 Uiso 1 1 calc R U . . .
C15E C 0.83138(13) 0.4620(2) 0.32063(14) 0.066(2) Uani 1 1 d G U . . .
H15E H 0.8593 0.4531 0.3211 0.079 Uiso 1 1 calc R U . . .
C16E C 0.80896(15) 0.44943(17) 0.34664(11) 0.053(2) Uani 1 1 d G U . . .
H16E H 0.8216 0.4319 0.3649 0.064 Uiso 1 1 calc R U . . .
N21E N 0.69076(15) 0.48756(17) 0.34964(10) 0.0528(16) Uani 1 1 d G U . . .
N22E N 0.64821(14) 0.4980(2) 0.34325(12) 0.0608(19) Uani 1 1 d G U . . .
C23E C 0.64049(16) 0.5149(2) 0.30980(14) 0.072(3) Uani 1 1 d G U . . .
H23E H 0.6146 0.5246 0.2989 0.086 Uiso 1 1 calc R U . . .
C24E C 0.6783(2) 0.5149(2) 0.29552(11) 0.066(2) Uani 1 1 d G U . . .
H24E H 0.6821 0.5246 0.2734 0.079 Uiso 1 1 calc R U . . .
C25E C 0.70934(14) 0.4980(2) 0.32014(14) 0.0529(19) Uani 1 1 d G U . . .
C26E C 0.6218(3) 0.4942(3) 0.3683(2) 0.063(2) Uani 1 1 d . U . . .
H26I H 0.6285 0.4662 0.3812 0.075 Uiso 1 1 calc R U . . .
H26J H 0.5932 0.4916 0.3573 0.075 Uiso 1 1 calc R U . . .
N31E N 0.44179(14) 0.66544(16) 0.50121(10) 0.0453(15) Uani 1 1 d G U . . .
C32E C 0.45662(13) 0.64682(16) 0.53224(12) 0.0452(17) Uani 1 1 d G U . . .
C33E C 0.43473(17) 0.65212(18) 0.55983(10) 0.0495(19) Uani 1 1 d G U . . .
H33E H 0.4449 0.6394 0.5810 0.059 Uiso 1 1 calc R U . . .
C34E C 0.39799(17) 0.6760(2) 0.55639(12) 0.064(2) Uani 1 1 d G U . . .
H34E H 0.3830 0.6797 0.5752 0.077 Uiso 1 1 calc R U . . .
C35E C 0.38316(14) 0.6947(2) 0.52536(14) 0.070(3) Uani 1 1 d G U . . .
H35E H 0.3581 0.7110 0.5230 0.084 Uiso 1 1 calc R U . . .
C36E C 0.40505(16) 0.68937(18) 0.49777(11) 0.060(2) Uani 1 1 d G U . . .
H36E H 0.3949 0.7021 0.4766 0.072 Uiso 1 1 calc R U . . .
N41E N 0.51751(13) 0.63364(14) 0.50650(9) 0.0380(13) Uani 1 1 d G U . . .
N42E N 0.55697(12) 0.61439(15) 0.51558(10) 0.0391(14) Uani 1 1 d G U . . .
C43E C 0.55820(13) 0.59723(16) 0.54893(10) 0.0432(17) Uani 1 1 d G U . . .
H43E H 0.5809 0.5825 0.5613 0.052 Uiso 1 1 calc R U . . .
C44E C 0.51950(16) 0.60587(18) 0.56045(9) 0.0457(18) Uani 1 1 d G U . . .
H44E H 0.5118 0.5980 0.5819 0.055 Uiso 1 1 calc R U . . .
C45E C 0.49436(12) 0.62837(16) 0.53423(12) 0.0402(16) Uani 1 1 d G U . . .
C46E C 0.5864(2) 0.6133(2) 0.49393(17) 0.0363(15) Uani 1 1 d . U . . .
H46I H 0.6139 0.6137 0.5073 0.044 Uiso 1 1 calc R U . . .
H46J H 0.5839 0.6407 0.4798 0.044 Uiso 1 1 calc R U . . .
C51E C 0.62427(12) 0.53351(13) 0.39305(8) 0.0509(19) Uani 1 1 d G U . . .
C52E C 0.65007(13) 0.56912(15) 0.38743(9) 0.055(2) Uani 1 1 d G U . . .
H52E H 0.6653 0.5686 0.3685 0.065 Uiso 1 1 calc R U . . .
C53E C 0.65360(12) 0.60547(13) 0.40945(11) 0.0507(19) Uani 1 1 d G U . . .
H53E H 0.6712 0.6298 0.4056 0.061 Uiso 1 1 calc R U . . .
C54E C 0.63134(12) 0.60621(10) 0.43708(10) 0.0420(17) Uani 1 1 d G U . . .
H54E H 0.6337 0.6310 0.4521 0.050 Uiso 1 1 calc R U . . .
C55E C 0.60554(9) 0.57060(8) 0.44270(7) 0.0423(16) Uani 1 1 d G U . . .
C56E C 0.60201(9) 0.53425(9) 0.42069(7) 0.0440(17) Uani 1 1 d G U . . .
C61E C 0.57622(12) 0.49863(10) 0.42630(10) 0.0457(18) Uani 1 1 d G U . . .
H61E H 0.5738 0.4738 0.4113 0.055 Uiso 1 1 calc R U . . .
C62E C 0.55395(12) 0.49937(11) 0.45394(10) 0.0450(18) Uani 1 1 d G U . . .
H62E H 0.5363 0.4750 0.4578 0.054 Uiso 1 1 calc R U . . .
C63E C 0.55748(12) 0.53572(13) 0.47595(9) 0.0473(19) Uani 1 1 d G U . . .
H63E H 0.5423 0.5362 0.4948 0.057 Uiso 1 1 calc R U . . .
C64E C 0.58327(12) 0.57133(11) 0.47033(8) 0.0364(15) Uani 1 1 d G U . . .
N11F N 1.03711(13) 0.90770(11) 0.55311(10) 0.0362(13) Uani 1 1 d G U . . .
C12F C 1.02165(13) 0.92374(13) 0.58185(10) 0.0375(16) Uani 1 1 d G U . . .
C13F C 1.03556(16) 0.96440(14) 0.59599(10) 0.0455(18) Uani 1 1 d G U . . .
H13F H 1.0250 0.9754 0.6156 0.055 Uiso 1 1 calc R U . . .
C14F C 1.06494(16) 0.98903(12) 0.58139(12) 0.0463(18) Uani 1 1 d G U . . .
H14F H 1.0744 1.0168 0.5910 0.056 Uiso 1 1 calc R U . . .
C15F C 1.08040(14) 0.97300(15) 0.55265(12) 0.051(2) Uani 1 1 d G U . . .
H15F H 1.1005 0.9898 0.5427 0.061 Uiso 1 1 calc R U . . .
C16F C 1.06649(14) 0.93233(15) 0.53851(10) 0.0469(18) Uani 1 1 d G U . . .
H16F H 1.0771 0.9214 0.5189 0.056 Uiso 1 1 calc R U . . .
N21F N 0.97972(14) 0.85786(14) 0.57785(9) 0.0365(13) Uani 1 1 d G U . . .
N22F N 0.94992(14) 0.83777(13) 0.59628(11) 0.0459(15) Uani 1 1 d G U . . .
C23F C 0.94490(15) 0.86580(17) 0.62432(11) 0.0475(19) Uani 1 1 d G U . . .
H23F H 0.9269 0.8605 0.6409 0.057 Uiso 1 1 calc R U . . .
C24F C 0.97159(17) 0.90322(14) 0.62321(11) 0.0438(18) Uani 1 1 d G U . . .
H24F H 0.9745 0.9273 0.6389 0.053 Uiso 1 1 calc R U . . .
C25F C 0.99311(14) 0.89831(14) 0.59449(12) 0.0416(17) Uani 1 1 d G U . . .
C26F C 0.9305(3) 0.7965(2) 0.5867(2) 0.0451(18) Uani 1 1 d . U . . .
H26K H 0.9282 0.7939 0.5618 0.054 Uiso 1 1 calc R U . . .
H26L H 0.9022 0.7971 0.5932 0.054 Uiso 1 1 calc R U . . .
N31F N 0.87761(14) 0.46288(13) 0.60580(11) 0.0432(15) Uani 1 1 d G U . . .
C32F C 0.89379(14) 0.45918(14) 0.57519(12) 0.0476(18) Uani 1 1 d G U . . .
C33F C 0.88249(18) 0.42337(17) 0.55372(11) 0.060(2) Uani 1 1 d G U . . .
H33F H 0.8935 0.4208 0.5328 0.072 Uiso 1 1 calc R U . . .
C34F C 0.85501(18) 0.39128(15) 0.56286(14) 0.064(2) Uani 1 1 d G U . . .
H34F H 0.8473 0.3668 0.5482 0.077 Uiso 1 1 calc R U . . .
C35F C 0.83883(16) 0.39498(14) 0.59347(15) 0.063(2) Uani 1 1 d G U . . .
H35F H 0.8201 0.3730 0.5997 0.076 Uiso 1 1 calc R U . . .
C36F C 0.85013(15) 0.43078(16) 0.61494(12) 0.0516(19) Uani 1 1 d G U . . .
H36F H 0.8391 0.4333 0.6359 0.062 Uiso 1 1 calc R U . . .
N41F N 0.93012(15) 0.52661(15) 0.59149(11) 0.0473(15) Uani 1 1 d G U . . .
N42F N 0.96201(15) 0.55307(14) 0.58032(13) 0.0511(16) Uani 1 1 d G U . . .
C43F C 0.97282(18) 0.5339(2) 0.54996(14) 0.069(2) Uani 1 1 d G U . . .
H43F H 0.9933 0.5447 0.5370 0.083 Uiso 1 1 calc R U . . .
C44F C 0.9476(2) 0.49554(19) 0.54237(13) 0.067(2) Uani 1 1 d G U . . .
H44F H 0.9483 0.4763 0.5235 0.081 Uiso 1 1 calc R U . . .
C45F C 0.92123(16) 0.49106(15) 0.56804(14) 0.0517(19) Uani 1 1 d G U . . .
C46F C 0.9774(3) 0.5907(3) 0.5966(2) 0.0489(18) Uani 1 1 d . U . . .
H46K H 1.0059 0.5956 0.5913 0.059 Uiso 1 1 calc R U . . .
H46L H 0.9786 0.5860 0.6213 0.059 Uiso 1 1 calc R U . . .
C51F C 0.95216(13) 0.75558(9) 0.60194(10) 0.0448(17) Uani 1 1 d G U . . .
C52F C 0.98573(14) 0.75949(12) 0.62660(10) 0.0519(19) Uani 1 1 d G U . . .
H52F H 0.9936 0.7881 0.6357 0.062 Uiso 1 1 calc R U . . .
C53F C 1.00783(12) 0.72150(15) 0.63796(10) 0.053(2) Uani 1 1 d G U . . .
H53F H 1.0308 0.7242 0.6548 0.064 Uiso 1 1 calc R U . . .
C54F C 0.99638(11) 0.67961(13) 0.62467(10) 0.0531(19) Uani 1 1 d G U . . .
H54F H 1.0115 0.6537 0.6324 0.064 Uiso 1 1 calc R U . . .
C55F C 0.96281(9) 0.67571(9) 0.60001(8) 0.0419(16) Uani 1 1 d G U . . .
C56F C 0.94070(9) 0.71369(9) 0.58864(7) 0.0442(17) Uani 1 1 d G U . . .
C61F C 0.90714(11) 0.70979(12) 0.56398(10) 0.0491(19) Uani 1 1 d G U . . .
H61F H 0.8920 0.7358 0.5562 0.059 Uiso 1 1 calc R U . . .
C62F C 0.89568(12) 0.66790(14) 0.55069(10) 0.0488(19) Uani 1 1 d G U . . .
H62F H 0.8727 0.6652 0.5338 0.059 Uiso 1 1 calc R U . . .
C63F C 0.91779(13) 0.62992(11) 0.56205(10) 0.0457(18) Uani 1 1 d G U . . .
H63F H 0.9100 0.6013 0.5530 0.055 Uiso 1 1 calc R U . . .
C64F C 0.95135(13) 0.63382(9) 0.58671(10) 0.0452(17) Uani 1 1 d G U . . .
B11S B 0.7852(3) 1.0485(3) 0.2891(2) 0.118(6) Uiso 1 1 d D . . . .
F11S F 0.7863(3) 1.0036(3) 0.2786(2) 0.158(3) Uiso 1 1 d D . . . .
F12S F 0.7878(4) 1.0499(4) 0.3249(2) 0.243(6) Uiso 1 1 d D . . . .
F13S F 0.7483(2) 1.0686(2) 0.27536(18) 0.119(2) Uiso 1 1 d D . . . .
F14S F 0.8193(3) 1.0717(4) 0.2785(3) 0.228(6) Uiso 1 1 d D . . . .
B21S B 1.17355(19) 1.0515(2) 0.56724(15) 0.050(2) Uiso 1 1 d D . . . .
F21S F 1.19270(16) 1.00996(16) 0.57090(13) 0.0787(16) Uiso 1 1 d D . . . .
F22S F 1.14761(14) 1.05740(15) 0.59207(11) 0.0629(13) Uiso 1 1 d D . . . .
F23S F 1.15049(16) 1.05288(17) 0.53576(12) 0.0775(16) Uiso 1 1 d D . . . .
F24S F 1.20317(14) 1.08506(15) 0.56996(11) 0.0624(13) Uiso 1 1 d D . . . .
B31S B 0.6439(2) 0.7223(3) 0.33473(19) 0.080(4) Uiso 1 1 d D . . . .
F31S F 0.6390(2) 0.6852(2) 0.35345(18) 0.125(3) Uiso 1 1 d D . . . .
F32S F 0.6056(3) 0.7382(3) 0.3228(2) 0.167(4) Uiso 1 1 d D . . . .
F33S F 0.6657(3) 0.7551(3) 0.3525(2) 0.161(4) Uiso 1 1 d D . . . .
F34S F 0.6644(2) 0.7110(3) 0.3077(2) 0.146(3) Uiso 1 1 d D . . . .
B41S B 0.50941(19) 0.4368(2) 0.34749(15) 0.048(2) Uiso 1 1 d D . . . .
F41S F 0.53949(18) 0.41254(19) 0.36663(14) 0.097(2) Uiso 1 1 d D . . . .
F42S F 0.47584(15) 0.44130(16) 0.36526(12) 0.0709(14) Uiso 1 1 d D . . . .
F43S F 0.49764(15) 0.41440(15) 0.31762(11) 0.0664(14) Uiso 1 1 d D . . . .
F44S F 0.52370(16) 0.47873(16) 0.34110(13) 0.0786(16) Uiso 1 1 d D . . . .
B51S B 0.8818(3) 0.3101(3) 0.4992(2) 0.122(6) Uiso 1 1 d D . . . .
F51S F 0.8895(3) 0.3546(3) 0.4905(2) 0.160(4) Uiso 1 1 d D . . . .
F52S F 0.9120(3) 0.2961(3) 0.5247(2) 0.152(3) Uiso 1 1 d D . . . .
F53S F 0.8828(3) 0.2825(3) 0.4709(2) 0.169(4) Uiso 1 1 d D . . . .
F54S F 0.8429(3) 0.3069(3) 0.5105(2) 0.188(4) Uiso 1 1 d D . . . .
F61S F 0.9709(4) 0.4005(4) 0.4879(3) 0.114(5) Uiso 0.5 1 d D . P A -2
B61S B 0.9329(3) 0.4074(3) 0.4701(3) 0.031(3) Uiso 0.5 1 d D . P A -2
F64S F 0.9327(5) 0.3948(5) 0.4370(4) 0.157(7) Uiso 0.5 1 d D . P A -2
F62S F 0.9230(5) 0.4522(5) 0.4713(4) 0.186(8) Uiso 0.5 1 d D . P A -2
F63S F 0.9044(5) 0.3826(6) 0.4846(4) 0.199(10) Uiso 0.5 1 d D . P A -2
B71S B 1.2118(3) 0.7706(4) 0.6883(3) 0.33(2) Uiso 1 1 d D U . . .
F71S F 1.1950(4) 0.7319(4) 0.6693(3) 0.236(6) Uiso 1 1 d D U . . .
F72S F 1.1860(4) 0.8095(4) 0.6795(4) 0.295(8) Uiso 1 1 d D U . . .
F73S F 1.2130(4) 0.7623(4) 0.7243(3) 0.224(5) Uiso 1 1 d D U . . .
F74S F 1.2529(4) 0.7789(4) 0.6799(3) 0.236(6) Uiso 1 1 d D U . . .
P11G P 0.6881(3) 0.7163(3) 0.4962(2) 0.136(3) Uiso 0.5 1 d D U P B -1
O11G O 0.6460(2) 0.7063(3) 0.4829(2) 0.031(2) Uiso 0.5 1 d D U P B -1
O21G O 0.6897(6) 0.7547(6) 0.5256(4) 0.303(17) Uiso 0.5 1 d D U P B -1
C21G C 0.6634(9) 0.7923(5) 0.5318(8) 0.159(13) Uiso 0.5 1 d D U P B -1
H21G H 0.6416 0.7857 0.5126 0.191 Uiso 0.5 1 calc R U P B -1
C22G C 0.6671(5) 0.8416(4) 0.5241(4) 0.039(3) Uiso 0.5 1 d D U P B -1
H22A H 0.6438 0.8578 0.5317 0.059 Uiso 0.5 1 calc R U P B -1
H22B H 0.6929 0.8532 0.5360 0.059 Uiso 0.5 1 calc R U P B -1
H22C H 0.6671 0.8457 0.4997 0.059 Uiso 0.5 1 calc R U P B -1
C23G C 0.6347(7) 0.7989(9) 0.5575(6) 0.113(9) Uiso 0.5 1 d D U P B -1
H23G H 0.6217 0.8285 0.5544 0.170 Uiso 0.5 1 calc R U P B -1
H23H H 0.6134 0.7756 0.5550 0.170 Uiso 0.5 1 calc R U P B -1
H23I H 0.6499 0.7970 0.5801 0.170 Uiso 0.5 1 calc R U P B -1
O31G O 0.7129(5) 0.7435(6) 0.4702(4) 0.142(7) Uiso 0.5 1 d D U P B -1
C31G C 0.7087(10) 0.7413(7) 0.4340(5) 0.158(12) Uiso 0.5 1 d D U P B -1
H31G H 0.6801 0.7435 0.4222 0.189 Uiso 0.5 1 calc R U P B -1
C32G C 0.7375(9) 0.7786(9) 0.4277(7) 0.127(10) Uiso 0.5 1 d D U P B -1
H32A H 0.7384 0.7819 0.4034 0.190 Uiso 0.5 1 calc R U P B -1
H32B H 0.7279 0.8067 0.4369 0.190 Uiso 0.5 1 calc R U P B -1
H32C H 0.7651 0.7716 0.4388 0.190 Uiso 0.5 1 calc R U P B -1
C33G C 0.7309(10) 0.6984(9) 0.4301(7) 0.141(11) Uiso 0.5 1 d D U P B -1
H33G H 0.7308 0.6917 0.4060 0.212 Uiso 0.5 1 calc R U P B -1
H33H H 0.7593 0.7011 0.4408 0.212 Uiso 0.5 1 calc R U P B -1
H33I H 0.7171 0.6741 0.4410 0.212 Uiso 0.5 1 calc R U P B -1
C11G C 0.7195(6) 0.6691(6) 0.5132(7) 0.36(4) Uiso 0.5 1 d D U P B -1
H11A H 0.7473 0.6798 0.5214 0.547 Uiso 0.5 1 calc R U P B -1
H11B H 0.7070 0.6555 0.5319 0.547 Uiso 0.5 1 calc R U P B -1
H11C H 0.7213 0.6467 0.4954 0.547 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N21A Co01 N11C 91.50(19) . .
N21A Co01 N11B 94.06(19) . .
N11C Co01 N11B 172.33(18) . .
N21A Co01 N21B 161.04(18) . .
N11C Co01 N21B 99.61(18) . .
N11B Co01 N21B 76.51(18) . .
N21A Co01 N21C 101.98(18) . .
N11C Co01 N21C 77.66(16) . .
N11B Co01 N21C 95.99(17) . .
N21B Co01 N21C 95.41(18) . .
N21A Co01 N11A 76.51(18) . .
N11C Co01 N11A 95.29(18) . .
N11B Co01 N11A 91.16(18) . .
N21B Co01 N11A 87.13(18) . .
N21C Co01 N11A 172.80(18) . .
N41E Co02 N41B 100.53(18) . 7_666
N41E Co02 N31B 167.2(2) . 7_666
N41B Co02 N31B 77.00(19) 7_666 7_666
N41E Co02 N11F 91.04(17) . 7_666
N41B Co02 N11F 168.32(18) 7_666 7_666
N31B Co02 N11F 92.04(19) 7_666 7_666
N41E Co02 N21F 103.67(17) . 7_666
N41B Co02 N21F 99.57(18) 7_666 7_666
N31B Co02 N21F 89.2(2) 7_666 7_666
N11F Co02 N21F 75.93(15) 7_666 7_666
N41E Co02 N31E 75.51(17) . .
N41B Co02 N31E 89.48(19) 7_666 .
N31B Co02 N31E 91.8(2) 7_666 .
N11F Co02 N31E 94.96(17) 7_666 .
N21F Co02 N31E 170.88(17) 7_666 .
N41F Co03 N31D 100.76(19) . .
N41F Co03 N31F 77.47(18) . .
N31D Co03 N31F 175.12(19) . .
N41F Co03 N41C 159.72(19) . 7_666
N31D Co03 N41C 92.2(2) . 7_666
N31F Co03 N41C 90.79(19) . 7_666
N41F Co03 N41D 96.22(19) . .
N31D Co03 N41D 76.85(18) . .
N31F Co03 N41D 98.75(18) . .
N41C Co03 N41D 101.93(18) 7_666 .
N41F Co03 N31C 86.9(2) . 7_666
N31D Co03 N31C 95.5(2) . 7_666
N31F Co03 N31C 88.9(2) . 7_666
N41C Co03 N31C 76.25(19) 7_666 7_666
N41D Co03 N31C 172.2(2) . 7_666
N21E Co04 N21D 159.0(2) . .
N21E Co04 N11E 77.28(19) . .
N21D Co04 N11E 90.3(2) . .
N21E Co04 N31A 102.8(2) . .
N21D Co04 N31A 91.9(2) . .
N11E Co04 N31A 171.84(19) . .
N21E Co04 N11D 88.3(2) . .
N21D Co04 N11D 75.6(3) . .
N11E Co04 N11D 94.3(2) . .
N31A Co04 N11D 93.9(2) . .
N21E Co04 N41A 95.1(2) . .
N21D Co04 N41A 103.0(2) . .
N11E Co04 N41A 95.35(17) . .
N31A Co04 N41A 76.50(17) . .
N11D Co04 N41A 170.3(2) . .
C12A N11A C16A 120.0 . .
C12A N11A Co01 114.0(2) . .
C16A N11A Co01 125.9(2) . .
C25A C12A N11A 116.2(4) . .
C25A C12A C13A 123.8(4) . .
N11A C12A C13A 120.0 . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C15A 120.0 . .
C13A C14A H14A 120.0 . .
C15A C14A H14A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A N11A 120.0 . .
C15A C16A H16A 120.0 . .
N11A C16A H16A 120.0 . .
N22A N21A C25A 108.0 . .
N22A N21A Co01 138.0(3) . .
C25A N21A Co01 113.9(3) . .
N21A N22A C23A 108.0 . .
N21A N22A C26A 122.0(5) . .
C23A N22A C26A 129.3(5) . .
C24A C23A N22A 108.0 . .
C24A C23A H23A 126.0 . .
N22A C23A H23A 126.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
C12A C25A C24A 132.4(4) . .
C12A C25A N21A 119.4(4) . .
C24A C25A N21A 108.0 . .
N22A C26A C51A 114.1(6) . .
N22A C26A H26A 108.7 . .
C51A C26A H26A 108.7 . .
N22A C26A H26B 108.7 . .
C51A C26A H26B 108.7 . .
H26A C26A H26B 107.6 . .
C32A N31A C36A 120.0 . .
C32A N31A Co04 114.4(2) . .
C36A N31A Co04 125.4(3) . .
C45A C32A N31A 117.8(4) . .
C45A C32A C33A 121.9(4) . .
N31A C32A C33A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A H34A 120.0 . .
C33A C34A H34A 120.0 . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A N31A 120.0 . .
C35A C36A H36A 120.0 . .
N31A C36A H36A 120.0 . .
C45A N41A N42A 108.0 . .
C45A N41A Co04 110.6(3) . .
N42A N41A Co04 141.3(3) . .
C46A N42A C43A 126.9(5) . .
C46A N42A N41A 125.1(5) . .
C43A N42A N41A 108.0 . .
C44A C43A N42A 108.0 . .
C44A C43A H43A 126.0 . .
N42A C43A H43A 126.0 . .
C43A C44A C45A 108.0 . .
C43A C44A H44A 126.0 . .
C45A C44A H44A 126.0 . .
C32A C45A N41A 120.4(4) . .
C32A C45A C44A 131.6(4) . .
N41A C45A C44A 108.0 . .
N42A C46A C64A 113.7(7) . .
N42A C46A H46A 108.8 . .
C64A C46A H46A 108.8 . .
N42A C46A H46B 108.8 . .
C64A C46A H46B 108.8 . .
H46A C46A H46B 107.7 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 119.4(4) . .
C56A C51A C26A 120.6(4) . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H53A 120.0 . .
C54A C53A H53A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54A 120.0 . .
C53A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A C64A 120.0 . .
C54A C55A C64A 120.0 . .
C61A C56A C55A 120.0 . .
C61A C56A C51A 120.0 . .
C55A C56A C51A 120.0 . .
C62A C61A C56A 120.0 . .
C62A C61A H61A 120.0 . .
C56A C61A H61A 120.0 . .
C61A C62A C63A 120.0 . .
C61A C62A H62A 120.0 . .
C63A C62A H62A 120.0 . .
C64A C63A C62A 120.0 . .
C64A C63A H63A 120.0 . .
C62A C63A H63A 120.0 . .
C63A C64A C55A 120.0 . .
C63A C64A C46A 119.0(4) . .
C55A C64A C46A 121.0(4) . .
C12B N11B C16B 120.0 . .
C12B N11B Co01 115.5(3) . .
C16B N11B Co01 124.0(3) . .
C25B C12B C13B 123.9(4) . .
C25B C12B N11B 116.1(4) . .
C13B C12B N11B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C15B C14B C13B 120.0 . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C14B C15B C16B 120.0 . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
N22B N21B C25B 108.0 . .
N22B N21B Co01 138.5(3) . .
C25B N21B Co01 112.3(3) . .
C26B N22B N21B 122.7(5) . .
C26B N22B C23B 129.3(5) . .
N21B N22B C23B 108.0 . .
C24B C23B N22B 108.0 . .
C24B C23B H23B 126.0 . .
N22B C23B H23B 126.0 . .
C23B C24B C25B 108.0 . .
C23B C24B H24B 126.0 . .
C25B C24B H24B 126.0 . .
C12B C25B N21B 119.1(4) . .
C12B C25B C24B 132.8(4) . .
N21B C25B C24B 108.0 . .
N22B C26B C51B 113.3(5) . .
N22B C26B H26C 108.9 . .
C51B C26B H26C 108.9 . .
N22B C26B H26D 108.9 . .
C51B C26B H26D 108.9 . .
H26C C26B H26D 107.7 . .
C32B N31B C36B 120.0 . .
C32B N31B Co02 114.5(3) . 7_666
C36B N31B Co02 125.4(3) . 7_666
C45B C32B N31B 116.5(4) . .
C45B C32B C33B 123.4(4) . .
N31B C32B C33B 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B H33B 120.0 . .
C34B C33B H33B 120.0 . .
C33B C34B C35B 120.0 . .
C33B C34B H34B 120.0 . .
C35B C34B H34B 120.0 . .
C36B C35B C34B 120.0 . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B N31B 120.0 . .
C35B C36B H36B 120.0 . .
N31B C36B H36B 120.0 . .
N42B N41B C45B 108.0 . .
N42B N41B Co02 138.7(3) . 7_666
C45B N41B Co02 112.6(3) . 7_666
C46B N42B N41B 123.2(4) . .
C46B N42B C43B 128.7(4) . .
N41B N42B C43B 108.0 . .
C44B C43B N42B 108.0 . .
C44B C43B H43B 126.0 . .
N42B C43B H43B 126.0 . .
C43B C44B C45B 108.0 . .
C43B C44B H44B 126.0 . .
C45B C44B H44B 126.0 . .
C32B C45B N41B 118.5(4) . .
C32B C45B C44B 133.5(4) . .
N41B C45B C44B 108.0 . .
N42B C46B C64B 115.5(6) . .
N42B C46B H46C 108.4 . .
C64B C46B H46C 108.4 . .
N42B C46B H46D 108.4 . .
C64B C46B H46D 108.4 . .
H46C C46B H46D 107.5 . .
C52B C51B C56B 120.0 . .
C52B C51B C26B 119.0(3) . .
C56B C51B C26B 120.9(3) . .
C53B C52B C51B 120.0 . .
C53B C52B H52B 120.0 . .
C51B C52B H52B 120.0 . .
C52B C53B C54B 120.0 . .
C52B C53B H53B 120.0 . .
C54B C53B H53B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B C64B 120.0 . .
C56B C55B C64B 120.0 . .
C61B C56B C55B 120.0 . .
C61B C56B C51B 120.0 . .
C55B C56B C51B 120.0 . .
C56B C61B C62B 120.0 . .
C56B C61B H61B 120.0 . .
C62B C61B H61B 120.0 . .
C63B C62B C61B 120.0 . .
C63B C62B H62B 120.0 . .
C61B C62B H62B 120.0 . .
C62B C63B C64B 120.0 . .
C62B C63B H63B 120.0 . .
C64B C63B H63B 120.0 . .
C63B C64B C55B 120.0 . .
C63B C64B C46B 119.5(3) . .
C55B C64B C46B 120.4(3) . .
C12C N11C C16C 120.0 . .
C12C N11C Co01 114.3(2) . .
C16C N11C Co01 125.6(2) . .
C25C C12C C13C 122.4(4) . .
C25C C12C N11C 117.5(4) . .
C13C C12C N11C 120.0 . .
C12C C13C C14C 120.0 . .
C12C C13C H13C 120.0 . .
C14C C13C H13C 120.0 . .
C13C C14C C15C 120.0 . .
C13C C14C H14C 120.0 . .
C15C C14C H14C 120.0 . .
C14C C15C C16C 120.0 . .
C14C C15C H15C 120.0 . .
C16C C15C H15C 120.0 . .
C15C C16C N11C 120.0 . .
C15C C16C H16C 120.0 . .
N11C C16C H16C 120.0 . .
C25C N21C N22C 108.0 . .
C25C N21C Co01 110.4(2) . .
N22C N21C Co01 141.6(2) . .
C26C N22C C23C 126.9(4) . .
C26C N22C N21C 124.3(4) . .
C23C N22C N21C 108.0 . .
N22C C23C C24C 108.0 . .
N22C C23C H23C 126.0 . .
C24C C23C H23C 126.0 . .
C23C C24C C25C 108.0 . .
C23C C24C H24C 126.0 . .
C25C C24C H24C 126.0 . .
C12C C25C N21C 119.7(4) . .
C12C C25C C24C 132.2(4) . .
N21C C25C C24C 108.0 . .
N22C C26C C51C 114.9(6) . .
N22C C26C H26E 108.6 . .
C51C C26C H26E 108.6 . .
N22C C26C H26F 108.6 . .
C51C C26C H26F 108.6 . .
H26E C26C H26F 107.5 . .
C32C N31C C36C 120.0 . .
C32C N31C Co03 113.4(3) . 7_666
C36C N31C Co03 126.2(3) . 7_666
C45C C32C C33C 122.1(4) . .
C45C C32C N31C 117.8(4) . .
C33C C32C N31C 120.0 . .
C34C C33C C32C 120.0 . .
C34C C33C H33C 120.0 . .
C32C C33C H33C 120.0 . .
C33C C34C C35C 120.0 . .
C33C C34C H34C 120.0 . .
C35C C34C H34C 120.0 . .
C36C C35C C34C 120.0 . .
C36C C35C H35C 120.0 . .
C34C C35C H35C 120.0 . .
C35C C36C N31C 120.0 . .
C35C C36C H36C 120.0 . .
N31C C36C H36C 120.0 . .
C45C N41C N42C 108.0 . .
C45C N41C Co03 113.4(3) . 7_666
N42C N41C Co03 137.5(3) . 7_666
C46C N42C N41C 122.2(5) . .
C46C N42C C43C 129.8(5) . .
N41C N42C C43C 108.0 . .
C44C C43C N42C 108.0 . .
C44C C43C H43C 126.0 . .
N42C C43C H43C 126.0 . .
C43C C44C C45C 108.0 . .
C43C C44C H44C 126.0 . .
C45C C44C H44C 126.0 . .
C32C C45C N41C 118.9(4) . .
C32C C45C C44C 133.0(4) . .
N41C C45C C44C 108.0 . .
N42C C46C C64C 116.0(6) . .
N42C C46C H46E 108.3 . .
C64C C46C H46E 108.3 . .
N42C C46C H46F 108.3 . .
C64C C46C H46F 108.3 . .
H46E C46C H46F 107.4 . .
C52C C51C C56C 120.0 . .
C52C C51C C26C 117.8(3) . .
C56C C51C C26C 122.2(3) . .
C53C C52C C51C 120.0 . .
C53C C52C H52C 120.0 . .
C51C C52C H52C 120.0 . .
C54C C53C C52C 120.0 . .
C54C C53C H53C 120.0 . .
C52C C53C H53C 120.0 . .
C53C C54C C55C 120.0 . .
C53C C54C H54C 120.0 . .
C55C C54C H54C 120.0 . .
C56C C55C C54C 120.0 . .
C56C C55C C64C 120.0 . .
C54C C55C C64C 120.0 . .
C55C C56C C61C 120.0 . .
C55C C56C C51C 120.0 . .
C61C C56C C51C 120.0 . .
C62C C61C C56C 120.0 . .
C62C C61C H61C 120.0 . .
C56C C61C H61C 120.0 . .
C61C C62C C63C 120.0 . .
C61C C62C H62C 120.0 . .
C63C C62C H62C 120.0 . .
C64C C63C C62C 120.0 . .
C64C C63C H63C 120.0 . .
C62C C63C H63C 120.0 . .
C63C C64C C55C 120.0 . .
C63C C64C C46C 120.5(3) . .
C55C C64C C46C 119.4(4) . .
C12D N11D C16D 118.2(8) . .
C12D N11D Co04 116.3(6) . .
C16D N11D Co04 125.4(6) . .
N11D C12D C25D 116.8(7) . .
N11D C12D C13D 122.7(10) . .
C25D C12D C13D 120.4(9) . .
C14D C13D C12D 118.8(11) . .
C14D C13D H13D 120.6 . .
C12D C13D H13D 120.6 . .
C13D C14D C15D 119.8(9) . .
C13D C14D H14D 120.1 . .
C15D C14D H14D 120.1 . .
C16D C15D C14D 119.1(10) . .
C16D C15D H15D 120.4 . .
C14D C15D H15D 120.4 . .
C15D C16D N11D 121.3(9) . .
C15D C16D H16D 119.4 . .
N11D C16D H16D 119.4 . .
N22D N21D C25D 108.0 . .
N22D N21D Co04 137.4(3) . .
C25D N21D Co04 113.5(3) . .
C26D N22D N21D 121.0(6) . .
C26D N22D C23D 130.1(6) . .
N21D N22D C23D 108.0 . .
N22D C23D C24D 108.0 . .
N22D C23D H23D 126.0 . .
C24D C23D H23D 126.0 . .
C25D C24D C23D 108.0 . .
C25D C24D H24D 126.0 . .
C23D C24D H24D 126.0 . .
C12D C25D C24D 134.9(6) . .
C12D C25D N21D 117.1(6) . .
C24D C25D N21D 108.0 . .
N22D C26D C51D 113.6(7) . .
N22D C26D H26G 108.9 . .
C51D C26D H26G 108.9 . .
N22D C26D H26H 108.9 . .
C51D C26D H26H 108.9 . .
H26G C26D H26H 107.7 . .
C32D N31D C36D 120.0 . .
C32D N31D Co03 115.3(3) . .
C36D N31D Co03 124.6(3) . .
C45D C32D N31D 116.1(4) . .
C45D C32D C33D 123.9(4) . .
N31D C32D C33D 120.0 . .
C34D C33D C32D 120.0 . .
C34D C33D H33D 120.0 . .
C32D C33D H33D 120.0 . .
C33D C34D C35D 120.0 . .
C33D C34D H34D 120.0 . .
C35D C34D H34D 120.0 . .
C36D C35D C34D 120.0 . .
C36D C35D H35D 120.0 . .
C34D C35D H35D 120.0 . .
C35D C36D N31D 120.0 . .
C35D C36D H36D 120.0 . .
N31D C36D H36D 120.0 . .
C45D N41D N42D 108.0 . .
C45D N41D Co03 111.9(3) . .
N42D N41D Co03 140.1(3) . .
C46D N42D C43D 128.6(5) . .
C46D N42D N41D 123.0(5) . .
C43D N42D N41D 108.0 . .
N42D C43D C44D 108.0 . .
N42D C43D H43D 126.0 . .
C44D C43D H43D 126.0 . .
C45D C44D C43D 108.0 . .
C45D C44D H44D 126.0 . .
C43D C44D H44D 126.0 . .
C32D C45D N41D 119.3(4) . .
C32D C45D C44D 132.5(4) . .
N41D C45D C44D 108.0 . .
N42D C46D C64D 114.8(6) . .
N42D C46D H46G 108.6 . .
C64D C46D H46G 108.6 . .
N42D C46D H46H 108.6 . .
C64D C46D H46H 108.6 . .
H46G C46D H46H 107.5 . .
C52D C51D C56D 120.0 . .
C52D C51D C26D 120.8(4) . .
C56D C51D C26D 119.1(4) . .
C51D C52D C53D 120.0 . .
C51D C52D H52D 120.0 . .
C53D C52D H52D 120.0 . .
C52D C53D C54D 120.0 . .
C52D C53D H53D 120.0 . .
C54D C53D H53D 120.0 . .
C55D C54D C53D 120.0 . .
C55D C54D H54D 120.0 . .
C53D C54D H54D 120.0 . .
C54D C55D C56D 120.0 . .
C54D C55D C64D 120.0 . .
C56D C55D C64D 120.0 . .
C61D C56D C55D 120.0 . .
C61D C56D C51D 120.0 . .
C55D C56D C51D 120.0 . .
C56D C61D C62D 120.0 . .
C56D C61D H61D 120.0 . .
C62D C61D H61D 120.0 . .
C61D C62D C63D 120.0 . .
C61D C62D H62D 120.0 . .
C63D C62D H62D 120.0 . .
C64D C63D C62D 120.0 . .
C64D C63D H63D 120.0 . .
C62D C63D H63D 120.0 . .
C63D C64D C55D 120.0 . .
C63D C64D C46D 117.9(3) . .
C55D C64D C46D 121.6(3) . .
C12E N11E C16E 120.0 . .
C12E N11E Co04 114.4(3) . .
C16E N11E Co04 125.2(3) . .
C25E C12E N11E 115.8(4) . .
C25E C12E C13E 124.1(4) . .
N11E C12E C13E 120.0 . .
C12E C13E C14E 120.0 . .
C12E C13E H13E 120.0 . .
C14E C13E H13E 120.0 . .
C15E C14E C13E 120.0 . .
C15E C14E H14E 120.0 . .
C13E C14E H14E 120.0 . .
C16E C15E C14E 120.0 . .
C16E C15E H15E 120.0 . .
C14E C15E H15E 120.0 . .
C15E C16E N11E 120.0 . .
C15E C16E H16E 120.0 . .
N11E C16E H16E 120.0 . .
C25E N21E N22E 108.0 . .
C25E N21E Co04 112.7(3) . .
N22E N21E Co04 138.5(3) . .
C26E N22E C23E 130.0(6) . .
C26E N22E N21E 121.9(6) . .
C23E N22E N21E 108.0 . .
N22E C23E C24E 108.0 . .
N22E C23E H23E 126.0 . .
C24E C23E H23E 126.0 . .
C25E C24E C23E 108.0 . .
C25E C24E H24E 126.0 . .
C23E C24E H24E 126.0 . .
C12E C25E N21E 119.1(4) . .
C12E C25E C24E 132.7(4) . .
N21E C25E C24E 108.0 . .
N22E C26E C51E 114.2(7) . .
N22E C26E H26I 108.7 . .
C51E C26E H26I 108.7 . .
N22E C26E H26J 108.7 . .
C51E C26E H26J 108.7 . .
H26I C26E H26J 107.6 . .
C32E N31E C36E 120.0 . .
C32E N31E Co02 114.8(2) . .
C36E N31E Co02 124.9(2) . .
C45E C32E C33E 123.6(4) . .
C45E C32E N31E 116.0(4) . .
C33E C32E N31E 120.0 . .
C32E C33E C34E 120.0 . .
C32E C33E H33E 120.0 . .
C34E C33E H33E 120.0 . .
C35E C34E C33E 120.0 . .
C35E C34E H34E 120.0 . .
C33E C34E H34E 120.0 . .
C36E C35E C34E 120.0 . .
C36E C35E H35E 120.0 . .
C34E C35E H35E 120.0 . .
C35E C36E N31E 120.0 . .
C35E C36E H36E 120.0 . .
N31E C36E H36E 120.0 . .
C45E N41E N42E 108.0 . .
C45E N41E Co02 114.0(2) . .
N42E N41E Co02 137.4(2) . .
C46E N42E N41E 122.3(4) . .
C46E N42E C43E 129.7(4) . .
N41E N42E C43E 108.0 . .
C44E C43E N42E 108.0 . .
C44E C43E H43E 126.0 . .
N42E C43E H43E 126.0 . .
C43E C44E C45E 108.0 . .
C43E C44E H44E 126.0 . .
C45E C44E H44E 126.0 . .
C32E C45E N41E 118.6(4) . .
C32E C45E C44E 133.2(4) . .
N41E C45E C44E 108.0 . .
N42E C46E C64E 113.5(5) . .
N42E C46E H46I 108.9 . .
C64E C46E H46I 108.9 . .
N42E C46E H46J 108.9 . .
C64E C46E H46J 108.9 . .
H46I C46E H46J 107.7 . .
C52E C51E C56E 120.0 . .
C52E C51E C26E 117.9(4) . .
C56E C51E C26E 122.1(4) . .
C51E C52E C53E 120.0 . .
C51E C52E H52E 120.0 . .
C53E C52E H52E 120.0 . .
C54E C53E C52E 120.0 . .
C54E C53E H53E 120.0 . .
C52E C53E H53E 120.0 . .
C53E C54E C55E 120.0 . .
C53E C54E H54E 120.0 . .
C55E C54E H54E 120.0 . .
C56E C55E C64E 120.0 . .
C56E C55E C54E 120.0 . .
C64E C55E C54E 120.0 . .
C61E C56E C55E 120.0 . .
C61E C56E C51E 120.0 . .
C55E C56E C51E 120.0 . .
C62E C61E C56E 120.0 . .
C62E C61E H61E 120.0 . .
C56E C61E H61E 120.0 . .
C61E C62E C63E 120.0 . .
C61E C62E H62E 120.0 . .
C63E C62E H62E 120.0 . .
C64E C63E C62E 120.0 . .
C64E C63E H63E 120.0 . .
C62E C63E H63E 120.0 . .
C63E C64E C55E 120.0 . .
C63E C64E C46E 120.8(3) . .
C55E C64E C46E 119.2(3) . .
C12F N11F C16F 120.0 . .
C12F N11F Co02 114.9(2) . 7_666
C16F N11F Co02 124.8(2) . 7_666
C25F C12F C13F 123.2(3) . .
C25F C12F N11F 116.8(3) . .
C13F C12F N11F 120.0 . .
C12F C13F C14F 120.0 . .
C12F C13F H13F 120.0 . .
C14F C13F H13F 120.0 . .
C13F C14F C15F 120.0 . .
C13F C14F H14F 120.0 . .
C15F C14F H14F 120.0 . .
C16F C15F C14F 120.0 . .
C16F C15F H15F 120.0 . .
C14F C15F H15F 120.0 . .
C15F C16F N11F 120.0 . .
C15F C16F H16F 120.0 . .
N11F C16F H16F 120.0 . .
N22F N21F C25F 108.0 . .
N22F N21F Co02 139.3(2) . 7_666
C25F N21F Co02 111.8(2) . 7_666
C26F N22F N21F 122.7(4) . .
C26F N22F C23F 129.3(4) . .
N21F N22F C23F 108.0 . .
N22F C23F C24F 108.0 . .
N22F C23F H23F 126.0 . .
C24F C23F H23F 126.0 . .
C25F C24F C23F 108.0 . .
C25F C24F H24F 126.0 . .
C23F C24F H24F 126.0 . .
C12F C25F C24F 132.5(4) . .
C12F C25F N21F 119.5(4) . .
C24F C25F N21F 108.0 . .
N22F C26F C51F 114.8(6) . .
N22F C26F H26K 108.6 . .
C51F C26F H26K 108.6 . .
N22F C26F H26L 108.6 . .
C51F C26F H26L 108.6 . .
H26K C26F H26L 107.5 . .
C32F N31F C36F 120.0 . .
C32F N31F Co03 114.1(2) . .
C36F N31F Co03 125.9(2) . .
C45F C32F C33F 122.8(4) . .
C45F C32F N31F 117.2(4) . .
C33F C32F N31F 120.0 . .
C34F C33F C32F 120.0 . .
C34F C33F H33F 120.0 . .
C32F C33F H33F 120.0 . .
C35F C34F C33F 120.0 . .
C35F C34F H34F 120.0 . .
C33F C34F H34F 120.0 . .
C34F C35F C36F 120.0 . .
C34F C35F H35F 120.0 . .
C36F C35F H35F 120.0 . .
C35F C36F N31F 120.0 . .
C35F C36F H36F 120.0 . .
N31F C36F H36F 120.0 . .
N42F N41F C45F 108.0 . .
N42F N41F Co03 137.9(3) . .
C45F N41F Co03 112.9(3) . .
C46F N42F N41F 123.5(5) . .
C46F N42F C43F 128.5(5) . .
N41F N42F C43F 108.0 . .
N42F C43F C44F 108.0 . .
N42F C43F H43F 126.0 . .
C44F C43F H43F 126.0 . .
C45F C44F C43F 108.0 . .
C45F C44F H44F 126.0 . .
C43F C44F H44F 126.0 . .
C32F C45F C44F 133.5(4) . .
C32F C45F N41F 118.2(4) . .
C44F C45F N41F 108.0 . .
N42F C46F C64F 113.3(6) . .
N42F C46F H46K 108.9 . .
C64F C46F H46K 108.9 . .
N42F C46F H46L 108.9 . .
C64F C46F H46L 108.9 . .
H46K C46F H46L 107.7 . .
C52F C51F C56F 120.0 . .
C52F C51F C26F 120.9(3) . .
C56F C51F C26F 118.8(3) . .
C51F C52F C53F 120.0 . .
C51F C52F H52F 120.0 . .
C53F C52F H52F 120.0 . .
C54F C53F C52F 120.0 . .
C54F C53F H53F 120.0 . .
C52F C53F H53F 120.0 . .
C53F C54F C55F 120.0 . .
C53F C54F H54F 120.0 . .
C55F C54F H54F 120.0 . .
C54F C55F C56F 120.0 . .
C54F C55F C64F 120.0 . .
C56F C55F C64F 120.0 . .
C61F C56F C55F 120.0 . .
C61F C56F C51F 120.0 . .
C55F C56F C51F 120.0 . .
C56F C61F C62F 120.0 . .
C56F C61F H61F 120.0 . .
C62F C61F H61F 120.0 . .
C63F C62F C61F 120.0 . .
C63F C62F H62F 120.0 . .
C61F C62F H62F 120.0 . .
C64F C63F C62F 120.0 . .
C64F C63F H63F 120.0 . .
C62F C63F H63F 120.0 . .
C63F C64F C55F 120.0 . .
C63F C64F C46F 118.1(4) . .
C55F C64F C46F 121.7(4) . .
F13S B11S F11S 110.1(6) . .
F13S B11S F12S 109.1(6) . .
F11S B11S F12S 109.1(6) . .
F13S B11S F14S 110.2(6) . .
F11S B11S F14S 109.1(6) . .
F12S B11S F14S 109.2(6) . .
F21S B21S F23S 108.2(5) . .
F21S B21S F24S 109.4(5) . .
F23S B21S F24S 110.5(5) . .
F21S B21S F22S 110.2(5) . .
F23S B21S F22S 109.2(5) . .
F24S B21S F22S 109.4(5) . .
F31S B31S F33S 112.9(6) . .
F31S B31S F32S 108.2(6) . .
F33S B31S F32S 109.5(6) . .
F31S B31S F34S 109.4(6) . .
F33S B31S F34S 107.9(6) . .
F32S B31S F34S 108.8(6) . .
F44S B41S F41S 110.2(5) . .
F44S B41S F43S 110.4(5) . .
F41S B41S F43S 109.4(5) . .
F44S B41S F42S 108.5(5) . .
F41S B41S F42S 109.0(5) . .
F43S B41S F42S 109.3(5) . .
F52S B51S F53S 109.3(6) . .
F52S B51S F51S 109.4(6) . .
F53S B51S F51S 109.5(6) . .
F52S B51S F54S 109.8(6) . .
F53S B51S F54S 109.0(6) . .
F51S B51S F54S 109.9(6) . .
F63S F51S B51S 161.2(14) . .
F63S B61S F61S 108.7(6) . .
F63S B61S F64S 109.4(6) . .
F61S B61S F64S 111.0(6) . .
F63S B61S F62S 109.4(6) . .
F61S B61S F62S 109.2(6) . .
F64S B61S F62S 109.1(6) . .
F51S F63S B61S 156.4(19) . .
F74S B71S F73S 109.8(6) . .
F74S B71S F72S 109.9(6) . .
F73S B71S F72S 108.9(6) . .
F74S B71S F71S 108.6(6) . .
F73S B71S F71S 110.2(6) . .
F72S B71S F71S 109.5(6) . .
O11G P11G O31G 113.6(7) . .
O11G P11G O21G 110.9(7) . .
O31G P11G O21G 97.6(6) . .
O11G P11G C11G 116.5(6) . .
O31G P11G C11G 108.8(6) . .
O21G P11G C11G 107.6(6) . .
C21G O21G P11G 133.7(18) . .
O21G C21G C23G 131.0(13) . .
O21G C21G C22G 130.7(13) . .
C23G C21G C22G 94.8(16) . .
O21G C21G H21G 95.9 . .
C23G C21G H21G 95.9 . .
C22G C21G H21G 95.9 . .
C21G C22G H22A 109.5 . .
C21G C22G H22B 109.5 . .
H22A C22G H22B 109.5 . .
C21G C22G H22C 109.5 . .
H22A C22G H22C 109.5 . .
H22B C22G H22C 109.5 . .
C21G C23G H23G 109.5 . .
C21G C23G H23H 109.4 . .
H23G C23G H23H 109.5 . .
C21G C23G H23I 109.5 . .
H23G C23G H23I 109.5 . .
H23H C23G H23I 109.5 . .
C31G O31G P11G 128.9(13) . .
O31G C31G C33G 98.9(16) . .
O31G C31G C32G 98.4(15) . .
C33G C31G C32G 107(3) . .
O31G C31G H31G 116.5 . .
C33G C31G H31G 116.5 . .
C32G C31G H31G 116.5 . .
C31G C32G H32A 109.5 . .
C31G C32G H32B 109.5 . .
H32A C32G H32B 109.5 . .
C31G C32G H32C 109.5 . .
H32A C32G H32C 109.5 . .
H32B C32G H32C 109.5 . .
C31G C33G H33G 109.5 . .
C31G C33G H33H 109.5 . .
H33G C33G H33H 109.5 . .
C31G C33G H33I 109.5 . .
H33G C33G H33I 109.5 . .
H33H C33G H33I 109.5 . .
P11G C11G H11A 109.5 . .
P11G C11G H11B 109.5 . .
H11A C11G H11B 109.5 . .
P11G C11G H11C 109.5 . .
H11A C11G H11C 109.5 . .
H11B C11G H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 N21A 2.119(4) .
Co01 N11C 2.121(3) .
Co01 N11B 2.132(3) .
Co01 N21B 2.149(4) .
Co01 N21C 2.174(3) .
Co01 N11A 2.200(3) .
Co02 N41E 2.124(3) .
Co02 N41B 2.130(3) 7_666
Co02 N31B 2.140(4) 7_666
Co02 N11F 2.163(3) 7_666
Co02 N21F 2.179(3) 7_666
Co02 N31E 2.183(4) .
Co03 N41F 2.123(4) .
Co03 N31D 2.126(4) .
Co03 N31F 2.139(4) .
Co03 N41C 2.139(4) 7_666
Co03 N41D 2.145(3) .
Co03 N31C 2.191(4) 7_666
Co04 N21E 2.114(4) .
Co04 N21D 2.120(5) .
Co04 N11E 2.142(4) .
Co04 N31A 2.146(4) .
Co04 N11D 2.180(7) .
Co04 N41A 2.187(4) .
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C25A 1.364(6) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A H14A 0.9500 .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
N21A N22A 1.4200 .
N21A C25A 1.4200 .
N22A C23A 1.4200 .
N22A C26A 1.426(9) .
C23A C24A 1.4200 .
C23A H23A 0.9500 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C26A C51A 1.512(8) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
C32A C45A 1.315(5) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A H34A 0.9500 .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
N41A C45A 1.4200 .
N41A N42A 1.4200 .
N42A C46A 1.401(9) .
N42A C43A 1.4200 .
C43A C44A 1.4200 .
C43A H43A 0.9500 .
C44A C45A 1.4200 .
C44A H44A 0.9500 .
C46A C64A 1.529(9) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A C64A 1.3900 .
C56A C61A 1.3900 .
C61A C62A 1.3900 .
C61A H61A 0.9500 .
C62A C63A 1.3900 .
C62A H62A 0.9500 .
C63A C64A 1.3900 .
C63A H63A 0.9500 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C25B 1.343(5) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B C15B 1.3900 .
C14B H14B 0.9500 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
N21B N22B 1.4200 .
N21B C25B 1.4200 .
N22B C26B 1.377(8) .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C23B H23B 0.9500 .
C24B C25B 1.4200 .
C24B H24B 0.9500 .
C26B C51B 1.545(8) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
N31B Co02 2.140(4) 7_666
C32B C45B 1.358(6) .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B C35B 1.3900 .
C34B H34B 0.9500 .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
N41B N42B 1.4200 .
N41B C45B 1.4200 .
N41B Co02 2.130(3) 7_666
N42B C46B 1.378(8) .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C43B H43B 0.9500 .
C44B C45B 1.4200 .
C44B H44B 0.9500 .
C46B C64B 1.517(7) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B C64B 1.3900 .
C56B C61B 1.3900 .
C61B C62B 1.3900 .
C61B H61B 0.9500 .
C62B C63B 1.3900 .
C62B H62B 0.9500 .
C63B C64B 1.3900 .
C63B H63B 0.9500 .
N11C C12C 1.3900 .
N11C C16C 1.3900 .
C12C C25C 1.345(5) .
C12C C13C 1.3900 .
C13C C14C 1.3900 .
C13C H13C 0.9500 .
C14C C15C 1.3900 .
C14C H14C 0.9500 .
C15C C16C 1.3900 .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
N21C C25C 1.4200 .
N21C N22C 1.4200 .
N22C C26C 1.383(8) .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C23C H23C 0.9500 .
C24C C25C 1.4200 .
C24C H24C 0.9500 .
C26C C51C 1.520(8) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C32C 1.3900 .
N31C C36C 1.3900 .
N31C Co03 2.191(4) 7_666
C32C C45C 1.340(6) .
C32C C33C 1.3900 .
C33C C34C 1.3900 .
C33C H33C 0.9500 .
C34C C35C 1.3900 .
C34C H34C 0.9500 .
C35C C36C 1.3900 .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
N41C C45C 1.4200 .
N41C N42C 1.4200 .
N41C Co03 2.139(4) 7_666
N42C C46C 1.394(8) .
N42C C43C 1.4200 .
C43C C44C 1.4200 .
C43C H43C 0.9500 .
C44C C45C 1.4200 .
C44C H44C 0.9500 .
C46C C64C 1.523(8) .
C46C H46E 0.9900 .
C46C H46F 0.9900 .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C C53C 1.3900 .
C52C H52C 0.9500 .
C53C C54C 1.3900 .
C53C H53C 0.9500 .
C54C C55C 1.3900 .
C54C H54C 0.9500 .
C55C C56C 1.3900 .
C55C C64C 1.3900 .
C56C C61C 1.3900 .
C61C C62C 1.3900 .
C61C H61C 0.9500 .
C62C C63C 1.3900 .
C62C H62C 0.9500 .
C63C C64C 1.3900 .
C63C H63C 0.9500 .
N11D C12D 1.301(11) .
N11D C16D 1.385(11) .
C12D C25D 1.395(11) .
C12D C13D 1.413(13) .
C13D C14D 1.343(14) .
C13D H13D 0.9500 .
C14D C15D 1.387(15) .
C14D H14D 0.9500 .
C15D C16D 1.370(12) .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
N21D N22D 1.4200 .
N21D C25D 1.4200 .
N22D C26D 1.410(10) .
N22D C23D 1.4200 .
C23D C24D 1.4200 .
C23D H23D 0.9500 .
C24D C25D 1.4200 .
C24D H24D 0.9500 .
C26D C51D 1.522(10) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
N31D C32D 1.3900 .
N31D C36D 1.3900 .
C32D C45D 1.349(5) .
C32D C33D 1.3900 .
C33D C34D 1.3900 .
C33D H33D 0.9500 .
C34D C35D 1.3900 .
C34D H34D 0.9500 .
C35D C36D 1.3900 .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
N41D C45D 1.4200 .
N41D N42D 1.4200 .
N42D C46D 1.392(8) .
N42D C43D 1.4200 .
C43D C44D 1.4200 .
C43D H43D 0.9500 .
C44D C45D 1.4200 .
C44D H44D 0.9500 .
C46D C64D 1.546(9) .
C46D H46G 0.9900 .
C46D H46H 0.9900 .
C51D C52D 1.3900 .
C51D C56D 1.3900 .
C52D C53D 1.3900 .
C52D H52D 0.9500 .
C53D C54D 1.3900 .
C53D H53D 0.9500 .
C54D C55D 1.3900 .
C54D H54D 0.9500 .
C55D C56D 1.3900 .
C55D C64D 1.3900 .
C56D C61D 1.3900 .
C61D C62D 1.3900 .
C61D H61D 0.9500 .
C62D C63D 1.3900 .
C62D H62D 0.9500 .
C63D C64D 1.3900 .
C63D H63D 0.9500 .
N11E C12E 1.3900 .
N11E C16E 1.3900 .
C12E C25E 1.355(6) .
C12E C13E 1.3900 .
C13E C14E 1.3900 .
C13E H13E 0.9500 .
C14E C15E 1.3900 .
C14E H14E 0.9500 .
C15E C16E 1.3900 .
C15E H15E 0.9500 .
C16E H16E 0.9500 .
N21E C25E 1.4200 .
N21E N22E 1.4200 .
N22E C26E 1.399(10) .
N22E C23E 1.4200 .
C23E C24E 1.4200 .
C23E H23E 0.9500 .
C24E C25E 1.4200 .
C24E H24E 0.9500 .
C26E C51E 1.526(9) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
N31E C32E 1.3900 .
N31E C36E 1.3900 .
C32E C45E 1.345(5) .
C32E C33E 1.3900 .
C33E C34E 1.3900 .
C33E H33E 0.9500 .
C34E C35E 1.3900 .
C34E H34E 0.9500 .
C35E C36E 1.3900 .
C35E H35E 0.9500 .
C36E H36E 0.9500 .
N41E C45E 1.4200 .
N41E N42E 1.4200 .
N42E C46E 1.365(8) .
N42E C43E 1.4200 .
C43E C44E 1.4200 .
C43E H43E 0.9500 .
C44E C45E 1.4200 .
C44E H44E 0.9500 .
C46E C64E 1.561(7) .
C46E H46I 0.9900 .
C46E H46J 0.9900 .
C51E C52E 1.3900 .
C51E C56E 1.3900 .
C52E C53E 1.3900 .
C52E H52E 0.9500 .
C53E C54E 1.3900 .
C53E H53E 0.9500 .
C54E C55E 1.3900 .
C54E H54E 0.9500 .
C55E C56E 1.3900 .
C55E C64E 1.3900 .
C56E C61E 1.3900 .
C61E C62E 1.3900 .
C61E H61E 0.9500 .
C62E C63E 1.3900 .
C62E H62E 0.9500 .
C63E C64E 1.3900 .
C63E H63E 0.9500 .
N11F C12F 1.3900 .
N11F C16F 1.3900 .
N11F Co02 2.164(3) 7_666
C12F C25F 1.345(4) .
C12F C13F 1.3900 .
C13F C14F 1.3900 .
C13F H13F 0.9500 .
C14F C15F 1.3900 .
C14F H14F 0.9500 .
C15F C16F 1.3900 .
C15F H15F 0.9500 .
C16F H16F 0.9500 .
N21F N22F 1.4200 .
N21F C25F 1.4200 .
N21F Co02 2.178(3) 7_666
N22F C26F 1.415(8) .
N22F C23F 1.4200 .
C23F C24F 1.4200 .
C23F H23F 0.9500 .
C24F C25F 1.4200 .
C24F H24F 0.9500 .
C26F C51F 1.503(8) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
N31F C32F 1.3900 .
N31F C36F 1.3900 .
C32F C45F 1.360(6) .
C32F C33F 1.3900 .
C33F C34F 1.3900 .
C33F H33F 0.9500 .
C34F C35F 1.3900 .
C34F H34F 0.9500 .
C35F C36F 1.3900 .
C35F H35F 0.9500 .
C36F H36F 0.9500 .
N41F N42F 1.4200 .
N41F C45F 1.4200 .
N42F C46F 1.362(9) .
N42F C43F 1.4200 .
C43F C44F 1.4200 .
C43F H43F 0.9500 .
C44F C45F 1.4200 .
C44F H44F 0.9500 .
C46F C64F 1.566(8) .
C46F H46K 0.9900 .
C46F H46L 0.9900 .
C51F C52F 1.3900 .
C51F C56F 1.3900 .
C52F C53F 1.3900 .
C52F H52F 0.9500 .
C53F C54F 1.3900 .
C53F H53F 0.9500 .
C54F C55F 1.3900 .
C54F H54F 0.9500 .
C55F C56F 1.3900 .
C55F C64F 1.3900 .
C56F C61F 1.3900 .
C61F C62F 1.3900 .
C61F H61F 0.9500 .
C62F C63F 1.3900 .
C62F H62F 0.9500 .
C63F C64F 1.3900 .
C63F H63F 0.9500 .
B11S F13S 1.402(8) .
B11S F11S 1.403(8) .
B11S F12S 1.419(8) .
B11S F14S 1.419(8) .
B21S F21S 1.387(6) .
B21S F23S 1.387(6) .
B21S F24S 1.388(6) .
B21S F22S 1.388(6) .
B31S F31S 1.354(7) .
B31S F33S 1.359(8) .
B31S F32S 1.371(8) .
B31S F34S 1.376(7) .
B41S F44S 1.368(6) .
B41S F41S 1.377(6) .
B41S F43S 1.380(6) .
B41S F42S 1.381(6) .
B51S F52S 1.395(8) .
B51S F53S 1.401(8) .
B51S F51S 1.402(8) .
B51S F54S 1.404(8) .
F51S F63S 1.009(17) .
F61S B61S 1.371(11) .
B61S F63S 1.371(12) .
B61S F64S 1.371(12) .
B61S F62S 1.374(12) .
B71S F74S 1.446(10) .
B71S F73S 1.449(10) .
B71S F72S 1.450(10) .
B71S F71S 1.453(10) .
P11G O11G 1.447(6) .
P11G O31G 1.607(8) .
P11G O21G 1.635(9) .
P11G C11G 1.826(10) .
O21G C21G 1.453(10) .
C21G C23G 1.482(10) .
C21G C22G 1.508(10) .
C21G H21G 1.0000 .
C22G H22A 0.9800 .
C22G H22B 0.9800 .
C22G H22C 0.9800 .
C23G H23G 0.9800 .
C23G H23H 0.9800 .
C23G H23I 0.9800 .
O31G C31G 1.434(10) .
C31G C33G 1.488(10) .
C31G C32G 1.498(10) .
C31G H31G 1.0000 .
C32G H32A 0.9800 .
C32G H32B 0.9800 .
C32G H32C 0.9800 .
C33G H33G 0.9800 .
C33G H33H 0.9800 .
C33G H33I 0.9800 .
C11G H11A 0.9800 .
C11G H11B 0.9800 .
C11G H11C 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
C16A N11A C12A C25A -177.0(5) .
Co01 N11A C12A C25A -0.2(5) .
C16A N11A C12A C13A 0.0 .
Co01 N11A C12A C13A 176.8(3) .
C25A C12A C13A C14A 176.8(6) .
N11A C12A C13A C14A 0.0 .
C12A C13A C14A C15A 0.0 .
C13A C14A C15A C16A 0.0 .
C14A C15A C16A N11A 0.0 .
C12A N11A C16A C15A 0.0 .
Co01 N11A C16A C15A -176.4(4) .
C25A N21A N22A C23A 0.0 .
Co01 N21A N22A C23A 176.6(5) .
C25A N21A N22A C26A 171.1(6) .
Co01 N21A N22A C26A -12.3(7) .
N21A N22A C23A C24A 0.0 .
C26A N22A C23A C24A -170.3(7) .
N22A C23A C24A C25A 0.0 .
N11A C12A C25A C24A 176.0(4) .
C13A C12A C25A C24A -0.8(7) .
N11A C12A C25A N21A 1.0(6) .
C13A C12A C25A N21A -175.8(3) .
C23A C24A C25A C12A -175.4(7) .
C23A C24A C25A N21A 0.0 .
N22A N21A C25A C12A 176.1(6) .
Co01 N21A C25A C12A -1.4(5) .
N22A N21A C25A C24A 0.0 .
Co01 N21A C25A C24A -177.5(4) .
N21A N22A C26A C51A -81.5(7) .
C23A N22A C26A C51A 87.6(7) .
C36A N31A C32A C45A 174.7(6) .
Co04 N31A C32A C45A -0.8(5) .
C36A N31A C32A C33A 0.0 .
Co04 N31A C32A C33A -175.5(4) .
C45A C32A C33A C34A -174.5(6) .
N31A C32A C33A C34A 0.0 .
C32A C33A C34A C35A 0.0 .
C33A C34A C35A C36A 0.0 .
C34A C35A C36A N31A 0.0 .
C32A N31A C36A C35A 0.0 .
Co04 N31A C36A C35A 175.0(4) .
C45A N41A N42A C46A -177.5(7) .
Co04 N41A N42A C46A -1.2(9) .
C45A N41A N42A C43A 0.0 .
Co04 N41A N42A C43A 176.2(6) .
C46A N42A C43A C44A 177.4(7) .
N41A N42A C43A C44A 0.0 .
N42A C43A C44A C45A 0.0 .
N31A C32A C45A N41A -2.9(7) .
C33A C32A C45A N41A 171.7(4) .
N31A C32A C45A C44A -179.8(4) .
C33A C32A C45A C44A -5.2(8) .
N42A N41A C45A C32A -177.5(6) .
Co04 N41A C45A C32A 5.0(6) .
N42A N41A C45A C44A 0.0 .
Co04 N41A C45A C44A -177.5(4) .
C43A C44A C45A C32A 177.1(7) .
C43A C44A C45A N41A 0.0 .
C43A N42A C46A C64A -85.5(7) .
N41A N42A C46A C64A 91.5(7) .
N22A C26A C51A C52A -3.1(8) .
N22A C26A C51A C56A 176.1(4) .
C56A C51A C52A C53A 0.0 .
C26A C51A C52A C53A 179.2(5) .
C51A C52A C53A C54A 0.0 .
C52A C53A C54A C55A 0.0 .
C53A C54A C55A C56A 0.0 .
C53A C54A C55A C64A 180.0 .
C54A C55A C56A C61A 180.0 .
C64A C55A C56A C61A 0.0 .
C54A C55A C56A C51A 0.0 .
C64A C55A C56A C51A 180.0 .
C52A C51A C56A C61A 180.0 .
C26A C51A C56A C61A 0.8(5) .
C52A C51A C56A C55A 0.0 .
C26A C51A C56A C55A -179.2(5) .
C55A C56A C61A C62A 0.0 .
C51A C56A C61A C62A 180.0 .
C56A C61A C62A C63A 0.0 .
C61A C62A C63A C64A 0.0 .
C62A C63A C64A C55A 0.0 .
C62A C63A C64A C46A 177.0(5) .
C56A C55A C64A C63A 0.0 .
C54A C55A C64A C63A 180.0 .
C56A C55A C64A C46A -177.0(5) .
C54A C55A C64A C46A 3.0(5) .
N42A C46A C64A C63A -7.3(8) .
N42A C46A C64A C55A 169.7(4) .
C16B N11B C12B C25B 179.7(5) .
Co01 N11B C12B C25B 7.1(4) .
C16B N11B C12B C13B 0.0 .
Co01 N11B C12B C13B -172.5(3) .
C25B C12B C13B C14B -179.6(5) .
N11B C12B C13B C14B 0.0 .
C12B C13B C14B C15B 0.0 .
C13B C14B C15B C16B 0.0 .
C14B C15B C16B N11B 0.0 .
C12B N11B C16B C15B 0.0 .
Co01 N11B C16B C15B 171.8(3) .
C25B N21B N22B C26B 179.4(6) .
Co01 N21B N22B C26B -15.0(7) .
C25B N21B N22B C23B 0.0 .
Co01 N21B N22B C23B 165.6(5) .
C26B N22B C23B C24B -179.4(6) .
N21B N22B C23B C24B 0.0 .
N22B C23B C24B C25B 0.0 .
C13B C12B C25B N21B 170.6(3) .
N11B C12B C25B N21B -9.0(6) .
C13B C12B C25B C24B -14.4(7) .
N11B C12B C25B C24B 166.0(4) .
N22B N21B C25B C12B 176.1(5) .
Co01 N21B C25B C12B 6.4(5) .
N22B N21B C25B C24B 0.0 .
Co01 N21B C25B C24B -169.8(3) .
C23B C24B C25B C12B -175.4(6) .
C23B C24B C25B N21B 0.0 .
N21B N22B C26B C51B -87.2(6) .
C23B N22B C26B C51B 92.1(7) .
C36B N31B C32B C45B 178.5(6) .
Co02 N31B C32B C45B -5.0(5) 7_666
C36B N31B C32B C33B 0.0 .
Co02 N31B C32B C33B 176.4(4) 7_666
C45B C32B C33B C34B -178.4(6) .
N31B C32B C33B C34B 0.0 .
C32B C33B C34B C35B 0.0 .
C33B C34B C35B C36B 0.0 .
C34B C35B C36B N31B 0.0 .
C32B N31B C36B C35B 0.0 .
Co02 N31B C36B C35B -176.0(4) 7_666
C45B N41B N42B C46B -176.7(6) .
Co02 N41B N42B C46B -7.9(7) 7_666
C45B N41B N42B C43B 0.0 .
Co02 N41B N42B C43B 168.9(5) 7_666
C46B N42B C43B C44B 176.5(6) .
N41B N42B C43B C44B 0.0 .
N42B C43B C44B C45B 0.0 .
N31B C32B C45B N41B -2.3(6) .
C33B C32B C45B N41B 176.2(4) .
N31B C32B C45B C44B 178.3(4) .
C33B C32B C45B C44B -3.2(8) .
N42B N41B C45B C32B -179.5(6) .
Co02 N41B C45B C32B 8.4(5) 7_666
N42B N41B C45B C44B 0.0 .
Co02 N41B C45B C44B -172.1(3) 7_666
C43B C44B C45B C32B 179.4(7) .
C43B C44B C45B N41B 0.0 .
N41B N42B C46B C64B 89.2(6) .
C43B N42B C46B C64B -86.8(7) .
N22B C26B C51B C52B -2.3(7) .
N22B C26B C51B C56B -178.9(4) .
C56B C51B C52B C53B 0.0 .
C26B C51B C52B C53B -176.6(4) .
C51B C52B C53B C54B 0.0 .
C52B C53B C54B C55B 0.0 .
C53B C54B C55B C56B 0.0 .
C53B C54B C55B C64B 180.0 .
C54B C55B C56B C61B 180.0 .
C64B C55B C56B C61B 0.0 .
C54B C55B C56B C51B 0.0 .
C64B C55B C56B C51B 180.0 .
C52B C51B C56B C61B 180.0 .
C26B C51B C56B C61B -3.4(4) .
C52B C51B C56B C55B 0.0 .
C26B C51B C56B C55B 176.6(4) .
C55B C56B C61B C62B 0.0 .
C51B C56B C61B C62B 180.0 .
C56B C61B C62B C63B 0.0 .
C61B C62B C63B C64B 0.0 .
C62B C63B C64B C55B 0.0 .
C62B C63B C64B C46B -175.6(4) .
C54B C55B C64B C63B 180.0 .
C56B C55B C64B C63B 0.0 .
C54B C55B C64B C46B -4.5(4) .
C56B C55B C64B C46B 175.5(4) .
N42B C46B C64B C63B 8.3(7) .
N42B C46B C64B C55B -167.2(4) .
C16C N11C C12C C25C -176.7(5) .
Co01 N11C C12C C25C 6.6(4) .
C16C N11C C12C C13C 0.0 .
Co01 N11C C12C C13C -176.7(3) .
C25C C12C C13C C14C 176.6(5) .
N11C C12C C13C C14C 0.0 .
C12C C13C C14C C15C 0.0 .
C13C C14C C15C C16C 0.0 .
C14C C15C C16C N11C 0.0 .
C12C N11C C16C C15C 0.0 .
Co01 N11C C16C C15C 176.3(3) .
C25C N21C N22C C26C 170.4(6) .
Co01 N21C N22C C26C -10.5(8) .
C25C N21C N22C C23C 0.0 .
Co01 N21C N22C C23C 179.0(5) .
C26C N22C C23C C24C -170.1(6) .
N21C N22C C23C C24C 0.0 .
N22C C23C C24C C25C 0.0 .
C13C C12C C25C N21C -179.9(3) .
N11C C12C C25C N21C -3.3(6) .
C13C C12C C25C C24C -2.7(7) .
N11C C12C C25C C24C 173.9(4) .
N22C N21C C25C C12C 177.8(6) .
Co01 N21C C25C C12C -1.6(5) .
N22C N21C C25C C24C 0.0 .
Co01 N21C C25C C24C -179.4(3) .
C23C C24C C25C C12C -177.4(6) .
C23C C24C C25C N21C 0.0 .
C23C N22C C26C C51C 88.1(6) .
N21C N22C C26C C51C -80.5(6) .
C36C N31C C32C C45C 175.9(7) .
Co03 N31C C32C C45C 2.9(6) 7_666
C36C N31C C32C C33C 0.0 .
Co03 N31C C32C C33C -173.0(4) 7_666
C45C C32C C33C C34C -175.7(7) .
N31C C32C C33C C34C 0.0 .
C32C C33C C34C C35C 0.0 .
C33C C34C C35C C36C 0.0 .
C34C C35C C36C N31C 0.0 .
C32C N31C C36C C35C 0.0 .
Co03 N31C C36C C35C 172.0(5) 7_666
C45C N41C N42C C46C -179.7(6) .
Co03 N41C N42C C46C 13.4(8) 7_666
C45C N41C N42C C43C 0.0 .
Co03 N41C N42C C43C -166.9(5) 7_666
C46C N42C C43C C44C 179.7(7) .
N41C N42C C43C C44C 0.0 .
N42C C43C C44C C45C 0.0 .
C33C C32C C45C N41C 177.4(4) .
N31C C32C C45C N41C 1.6(7) .
C33C C32C C45C C44C 2.9(9) .
N31C C32C C45C C44C -172.9(5) .
N42C N41C C45C C32C -175.7(7) .
Co03 N41C C45C C32C -5.3(6) 7_666
N42C N41C C45C C44C 0.0 .
Co03 N41C C45C C44C 170.4(4) 7_666
C43C C44C C45C C32C 174.9(8) .
C43C C44C C45C N41C 0.0 .
N41C N42C C46C C64C 78.8(7) .
C43C N42C C46C C64C -100.8(7) .
N22C C26C C51C C52C 8.8(6) .
N22C C26C C51C C56C -171.8(4) .
C56C C51C C52C C53C 0.0 .
C26C C51C C52C C53C 179.4(4) .
C51C C52C C53C C54C 0.0 .
C52C C53C C54C C55C 0.0 .
C53C C54C C55C C56C 0.0 .
C53C C54C C55C C64C 180.0 .
C54C C55C C56C C61C 180.0 .
C64C C55C C56C C61C 0.0 .
C54C C55C C56C C51C 0.0 .
C64C C55C C56C C51C 180.0 .
C52C C51C C56C C55C 0.0 .
C26C C51C C56C C55C -179.4(4) .
C52C C51C C56C C61C 180.0 .
C26C C51C C56C C61C 0.6(4) .
C55C C56C C61C C62C 0.0 .
C51C C56C C61C C62C 180.0 .
C56C C61C C62C C63C 0.0 .
C61C C62C C63C C64C 0.0 .
C62C C63C C64C C55C 0.0 .
C62C C63C C64C C46C -176.8(4) .
C56C C55C C64C C63C 0.0 .
C54C C55C C64C C63C 180.0 .
C56C C55C C64C C46C 176.8(4) .
C54C C55C C64C C46C -3.2(4) .
N42C C46C C64C C63C 5.8(7) .
N42C C46C C64C C55C -171.0(4) .
C16D N11D C12D C25D 179.2(7) .
Co04 N11D C12D C25D -3.6(10) .
C16D N11D C12D C13D -4.2(13) .
Co04 N11D C12D C13D 173.0(7) .
N11D C12D C13D C14D 2.1(16) .
C25D C12D C13D C14D 178.6(10) .
C12D C13D C14D C15D 0.8(17) .
C13D C14D C15D C16D -1.5(16) .
C14D C15D C16D N11D -0.7(14) .
C12D N11D C16D C15D 3.5(12) .
Co04 N11D C16D C15D -173.5(7) .
C25D N21D N22D C26D -170.2(7) .
Co04 N21D N22D C26D 23.1(9) .
C25D N21D N22D C23D 0.0 .
Co04 N21D N22D C23D -166.8(6) .
C26D N22D C23D C24D 169.0(8) .
N21D N22D C23D C24D 0.0 .
N22D C23D C24D C25D 0.0 .
N11D C12D C25D C24D -170.7(6) .
C13D C12D C25D C24D 12.6(13) .
N11D C12D C25D N21D 8.6(11) .
C13D C12D C25D N21D -168.2(8) .
C23D C24D C25D C12D 179.3(9) .
C23D C24D C25D N21D 0.0 .
N22D N21D C25D C12D -179.5(7) .
Co04 N21D C25D C12D -9.2(7) .
N22D N21D C25D C24D 0.0 .
Co04 N21D C25D C24D 170.3(4) .
N21D N22D C26D C51D 73.8(9) .
C23D N22D C26D C51D -93.9(9) .
C36D N31D C32D C45D -178.0(5) .
Co03 N31D C32D C45D 3.9(5) .
C36D N31D C32D C33D 0.0 .
Co03 N31D C32D C33D -178.1(3) .
C45D C32D C33D C34D 177.9(5) .
N31D C32D C33D C34D 0.0 .
C32D C33D C34D C35D 0.0 .
C33D C34D C35D C36D 0.0 .
C34D C35D C36D N31D 0.0 .
C32D N31D C36D C35D 0.0 .
Co03 N31D C36D C35D 177.9(4) .
C45D N41D N42D C46D 173.7(6) .
Co03 N41D N42D C46D -2.7(7) .
C45D N41D N42D C43D 0.0 .
Co03 N41D N42D C43D -176.4(5) .
C46D N42D C43D C44D -173.2(7) .
N41D N42D C43D C44D 0.0 .
N42D C43D C44D C45D 0.0 .
N31D C32D C45D N41D 2.3(6) .
C33D C32D C45D N41D -175.6(3) .
N31D C32D C45D C44D 176.3(4) .
C33D C32D C45D C44D -1.6(7) .
N42D N41D C45D C32D 175.3(5) .
Co03 N41D C45D C32D -7.2(5) .
N42D N41D C45D C44D 0.0 .
Co03 N41D C45D C44D 177.5(3) .
C43D C44D C45D C32D -174.5(6) .
C43D C44D C45D N41D 0.0 .
C43D N42D C46D C64D 87.9(7) .
N41D N42D C46D C64D -84.4(7) .
N22D C26D C51D C52D 9.5(10) .
N22D C26D C51D C56D -173.6(5) .
C56D C51D C52D C53D 0.0 .
C26D C51D C52D C53D 176.9(6) .
C51D C52D C53D C54D 0.0 .
C52D C53D C54D C55D 0.0 .
C53D C54D C55D C56D 0.0 .
C53D C54D C55D C64D 180.0 .
C54D C55D C56D C61D 180.0 .
C64D C55D C56D C61D 0.0 .
C54D C55D C56D C51D 0.0 .
C64D C55D C56D C51D 180.0 .
C52D C51D C56D C61D 180.0 .
C26D C51D C56D C61D 3.1(6) .
C52D C51D C56D C55D 0.0 .
C26D C51D C56D C55D -176.9(6) .
C55D C56D C61D C62D 0.0 .
C51D C56D C61D C62D 180.0 .
C56D C61D C62D C63D 0.0 .
C61D C62D C63D C64D 0.0 .
C62D C63D C64D C55D 0.0 .
C62D C63D C64D C46D 172.5(5) .
C54D C55D C64D C63D 180.0 .
C56D C55D C64D C63D 0.0 .
C54D C55D C64D C46D 7.7(5) .
C56D C55D C64D C46D -172.2(5) .
N42D C46D C64D C63D -2.2(7) .
N42D C46D C64D C55D 170.2(4) .
C16E N11E C12E C25E 177.9(5) .
Co04 N11E C12E C25E -9.4(4) .
C16E N11E C12E C13E 0.0 .
Co04 N11E C12E C13E 172.7(3) .
C25E C12E C13E C14E -177.7(5) .
N11E C12E C13E C14E 0.0 .
C12E C13E C14E C15E 0.0 .
C13E C14E C15E C16E 0.0 .
C14E C15E C16E N11E 0.0 .
C12E N11E C16E C15E 0.0 .
Co04 N11E C16E C15E -171.9(3) .
C25E N21E N22E C26E -175.7(7) .
Co04 N21E N22E C26E 15.6(8) .
C25E N21E N22E C23E 0.0 .
Co04 N21E N22E C23E -168.7(5) .
C26E N22E C23E C24E 175.2(7) .
N21E N22E C23E C24E 0.0 .
N22E C23E C24E C25E 0.0 .
N11E C12E C25E N21E 8.8(6) .
C13E C12E C25E N21E -173.4(3) .
N11E C12E C25E C24E -165.6(4) .
C13E C12E C25E C24E 12.2(7) .
N22E N21E C25E C12E -175.7(6) .
Co04 N21E C25E C12E -3.8(5) .
N22E N21E C25E C24E 0.0 .
Co04 N21E C25E C24E 171.9(4) .
C23E C24E C25E C12E 174.9(7) .
C23E C24E C25E N21E 0.0 .
C23E N22E C26E C51E -95.0(8) .
N21E N22E C26E C51E 79.6(9) .
C36E N31E C32E C45E -173.2(5) .
Co02 N31E C32E C45E 1.2(4) .
C36E N31E C32E C33E 0.0 .
Co02 N31E C32E C33E 174.5(3) .
C45E C32E C33E C34E 172.7(5) .
N31E C32E C33E C34E 0.0 .
C32E C33E C34E C35E 0.0 .
C33E C34E C35E C36E 0.0 .
C34E C35E C36E N31E 0.0 .
C32E N31E C36E C35E 0.0 .
Co02 N31E C36E C35E -173.9(4) .
C45E N41E N42E C46E 178.7(5) .
Co02 N41E N42E C46E 8.7(6) .
C45E N41E N42E C43E 0.0 .
Co02 N41E N42E C43E -170.0(4) .
C46E N42E C43E C44E -178.6(6) .
N41E N42E C43E C44E 0.0 .
N42E C43E C44E C45E 0.0 .
C33E C32E C45E N41E -166.1(3) .
N31E C32E C45E N41E 6.9(5) .
C33E C32E C45E C44E 8.3(7) .
N31E C32E C45E C44E -178.8(4) .
N42E N41E C45E C32E 175.7(5) .
Co02 N41E C45E C32E -11.7(5) .
N42E N41E C45E C44E 0.0 .
Co02 N41E C45E C44E 172.6(3) .
C43E C44E C45E C32E -174.8(6) .
C43E C44E C45E N41E 0.0 .
N41E N42E C46E C64E -87.3(6) .
C43E N42E C46E C64E 91.1(6) .
N22E C26E C51E C52E 3.1(9) .
N22E C26E C51E C56E -176.3(5) .
C56E C51E C52E C53E 0.0 .
C26E C51E C52E C53E -179.4(5) .
C51E C52E C53E C54E 0.0 .
C52E C53E C54E C55E 0.0 .
C53E C54E C55E C56E 0.0 .
C53E C54E C55E C64E 180.0 .
C64E C55E C56E C61E 0.0 .
C54E C55E C56E C61E 180.0 .
C64E C55E C56E C51E 180.0 .
C54E C55E C56E C51E 0.0 .
C52E C51E C56E C61E 180.0 .
C26E C51E C56E C61E -0.6(6) .
C52E C51E C56E C55E 0.0 .
C26E C51E C56E C55E 179.4(6) .
C55E C56E C61E C62E 0.0 .
C51E C56E C61E C62E 180.0 .
C56E C61E C62E C63E 0.0 .
C61E C62E C63E C64E 0.0 .
C62E C63E C64E C55E 0.0 .
C62E C63E C64E C46E 177.6(4) .
C56E C55E C64E C63E 0.0 .
C54E C55E C64E C63E 180.0 .
C56E C55E C64E C46E -177.6(4) .
C54E C55E C64E C46E 2.4(4) .
N42E C46E C64E C63E -10.7(7) .
N42E C46E C64E C55E 166.9(4) .
C16F N11F C12F C25F 179.6(5) .
Co02 N11F C12F C25F -6.8(4) 7_666
C16F N11F C12F C13F 0.0 .
Co02 N11F C12F C13F 173.6(3) 7_666
C25F C12F C13F C14F -179.5(5) .
N11F C12F C13F C14F 0.0 .
C12F C13F C14F C15F 0.0 .
C13F C14F C15F C16F 0.0 .
C14F C15F C16F N11F 0.0 .
C12F N11F C16F C15F 0.0 .
Co02 N11F C16F C15F -173.0(3) 7_666
C25F N21F N22F C26F -179.4(6) .
Co02 N21F N22F C26F -12.0(7) 7_666
C25F N21F N22F C23F 0.0 .
Co02 N21F N22F C23F 167.3(5) 7_666
C26F N22F C23F C24F 179.3(7) .
N21F N22F C23F C24F 0.0 .
N22F C23F C24F C25F 0.0 .
C13F C12F C25F C24F -2.1(7) .
N11F C12F C25F C24F 178.4(4) .
C13F C12F C25F N21F 178.1(3) .
N11F C12F C25F N21F -1.5(6) .
C23F C24F C25F C12F -179.9(7) .
C23F C24F C25F N21F 0.0 .
N22F N21F C25F C12F 179.9(6) .
Co02 N21F C25F C12F 8.8(5) 7_666
N22F N21F C25F C24F 0.0 .
Co02 N21F C25F C24F -171.1(3) 7_666
N21F N22F C26F C51F 90.4(7) .
C23F N22F C26F C51F -88.9(7) .
C36F N31F C32F C45F -178.5(5) .
Co03 N31F C32F C45F -1.2(5) .
C36F N31F C32F C33F 0.0 .
Co03 N31F C32F C33F 177.3(3) .
C45F C32F C33F C34F 178.4(6) .
N31F C32F C33F C34F 0.0 .
C32F C33F C34F C35F 0.0 .
C33F C34F C35F C36F 0.0 .
C34F C35F C36F N31F 0.0 .
C32F N31F C36F C35F 0.0 .
Co03 N31F C36F C35F -177.0(3) .
C45F N41F N42F C46F 178.4(7) .
Co03 N41F N42F C46F -15.7(8) .
C45F N41F N42F C43F 0.0 .
Co03 N41F N42F C43F 165.9(5) .
C46F N42F C43F C44F -178.3(7) .
N41F N42F C43F C44F 0.0 .
N42F C43F C44F C45F 0.0 .
C33F C32F C45F C44F -7.9(8) .
N31F C32F C45F C44F 170.6(4) .
C33F C32F C45F N41F 179.0(3) .
N31F C32F C45F N41F -2.5(6) .
C43F C44F C45F C32F -173.6(7) .
C43F C44F C45F N41F 0.0 .
N42F N41F C45F C32F 174.7(6) .
Co03 N41F C45F C32F 4.9(5) .
N42F N41F C45F C44F 0.0 .
Co03 N41F C45F C44F -169.8(4) .
N41F N42F C46F C64F -83.8(7) .
C43F N42F C46F C64F 94.3(7) .
N22F C26F C51F C52F 7.4(8) .
N22F C26F C51F C56F -166.3(4) .
C56F C51F C52F C53F 0.0 .
C26F C51F C52F C53F -173.6(5) .
C51F C52F C53F C54F 0.0 .
C52F C53F C54F C55F 0.0 .
C53F C54F C55F C56F 0.0 .
C53F C54F C55F C64F 180.0 .
C54F C55F C56F C61F 180.0 .
C64F C55F C56F C61F 0.0 .
C54F C55F C56F C51F 0.0 .
C64F C55F C56F C51F 180.0 .
C52F C51F C56F C61F 180.0 .
C26F C51F C56F C61F -6.2(5) .
C52F C51F C56F C55F 0.0 .
C26F C51F C56F C55F 173.8(5) .
C55F C56F C61F C62F 0.0 .
C51F C56F C61F C62F 180.0 .
C56F C61F C62F C63F 0.0 .
C61F C62F C63F C64F 0.0 .
C62F C63F C64F C55F 0.0 .
C62F C63F C64F C46F -175.1(5) .
C54F C55F C64F C63F 180.0 .
C56F C55F C64F C63F 0.0 .
C54F C55F C64F C46F -5.1(5) .
C56F C55F C64F C46F 174.9(5) .
N42F C46F C64F C63F -3.2(7) .
N42F C46F C64F C55F -178.3(4) .
F52S B51S F51S F63S 44(5) .
F53S B51S F51S F63S -76(4) .
F54S B51S F51S F63S 164(4) .
B51S F51S F63S B61S 38(8) .
F61S B61S F63S F51S -74(4) .
F64S B61S F63S F51S 47(4) .
F62S B61S F63S F51S 167(4) .
O11G P11G O21G C21G -30.3(18) .
O31G P11G O21G C21G 88.6(16) .
C11G P11G O21G C21G -158.8(15) .
P11G O21G C21G C23G 108(4) .
P11G O21G C21G C22G -99(4) .
O11G P11G O31G C31G -32(2) .
O21G P11G O31G C31G -149(2) .
C11G P11G O31G C31G 99(2) .
P11G O31G C31G C33G -77(3) .
P11G O31G C31G C32G 174.1(19) .
