#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:35:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124616.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_7124616
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(B F4), C6 H15 O3 P, H2 O'
_chemical_formula_sum            'C342 H280 B16 Co8 F64 N72 O3.5 P'
_chemical_formula_weight         7345.73
_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                 96.4980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.8826(6)
_cell_length_b                   30.1786(6)
_cell_length_c                   40.0732(8)
_cell_measurement_temperature    100(2)
_cell_volume                     39511.2(13)
_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_detector_area_resol_mean 'sealed tube'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115078
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        61.269
_diffrn_reflns_theta_max         61.269
_diffrn_reflns_theta_min         1.993
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             15004
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1681
_refine_ls_number_reflns         30236
_refine_ls_number_restraints     2478
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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          0.3583
_refine_ls_wR_factor_ref         0.3782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23154
_reflns_number_total             30236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02021f2.cif
_cod_data_source_block           imw1849_0m_a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C342 H280 B16 Co8 F64 N72 O3.50 P'
_cod_database_code               7124616
_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   0.326
_shelx_estimated_absorpt_t_max   0.453
_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
Co1 Co 0.76598(3) 1.04139(4) 0.61576(3) 0.0291(3) Uani 1 1 d . . . . .
Co2 Co 0.64439(3) 0.71391(4) 0.72376(2) 0.0250(3) Uani 1 1 d . . . . .
Co3 Co 0.59873(3) 0.98348(4) 0.36114(3) 0.0264(3) Uani 1 1 d . . . . .
Co4 Co 1.01310(3) 0.84175(3) 0.53503(2) 0.0232(3) Uani 1 1 d . . . . .
N11A N 0.79961(13) 1.04302(15) 0.57331(9) 0.0394(15) Uani 1 1 d G U . . .
C12A C 0.79251(13) 1.00708(13) 0.55174(10) 0.0315(15) Uani 1 1 d G U . . .
C13A C 0.81038(15) 1.00570(15) 0.52195(10) 0.0397(17) Uani 1 1 d G U . . .
H13A H 0.8055 0.9811 0.5072 0.048 Uiso 1 1 calc R U . . .
C14A C 0.83537(15) 1.04025(18) 0.51372(10) 0.047(2) Uani 1 1 d G U . . .
H14A H 0.8476 1.0393 0.4934 0.057 Uiso 1 1 calc R U . . .
C15A C 0.84247(16) 1.07618(16) 0.53529(12) 0.051(2) Uani 1 1 d G U . . .
H15A H 0.8595 1.0998 0.5297 0.061 Uiso 1 1 calc R U . . .
C16A C 0.82459(15) 1.07757(14) 0.56509(11) 0.049(2) Uani 1 1 d G U . . .
H16A H 0.8294 1.1021 0.5798 0.058 Uiso 1 1 calc R U . . .
N21A N 0.74492(13) 0.98207(12) 0.58863(9) 0.0278(12) Uani 1 1 d G U . . .
N22A N 0.71649(12) 0.94678(14) 0.58942(9) 0.0329(13) Uani 1 1 d G U . . .
C34H C 0.71989(15) 0.91927(13) 0.56112(11) 0.0383(17) Uani 1 1 d G U . . .
H34H H 0.7045 0.8932 0.5554 0.046 Uiso 1 1 calc R U . . .
C24A C 0.75043(15) 0.93757(16) 0.54284(10) 0.0397(18) Uani 1 1 d G U . . .
H24A H 0.7590 0.9259 0.5228 0.048 Uiso 1 1 calc R U . . .
C25A C 0.76590(13) 0.97638(15) 0.55984(10) 0.0306(15) Uani 1 1 d G U . . .
C26A C 0.6926(2) 0.9390(2) 0.61500(17) 0.0320(15) Uani 1 1 d . U . . .
H26A H 0.6663 0.9260 0.6052 0.038 Uiso 1 1 calc R U . . .
H26B H 0.6865 0.9677 0.6253 0.038 Uiso 1 1 calc R U . . .
N31A N 0.59863(12) 0.70033(15) 0.75819(9) 0.0360(14) Uani 1 1 d G U . . .
C32A C 0.59856(14) 0.73065(14) 0.78429(11) 0.0354(15) Uani 1 1 d G U . . .
C33A C 0.57203(16) 0.72491(17) 0.80860(10) 0.053(2) Uani 1 1 d G U . . .
H33A H 0.5720 0.7456 0.8264 0.064 Uiso 1 1 calc R U . . .
C34A C 0.54556(15) 0.6889(2) 0.80679(11) 0.059(2) Uani 1 1 d G U . . .
H34A H 0.5274 0.6849 0.8234 0.071 Uiso 1 1 calc R U . . .
C35A C 0.54563(15) 0.65855(17) 0.78069(13) 0.057(2) Uani 1 1 d G U . . .
H35A H 0.5275 0.6339 0.7795 0.068 Uiso 1 1 calc R U . . .
C36A C 0.57216(15) 0.66428(15) 0.75638(10) 0.0447(19) Uani 1 1 d G U . . .
H36A H 0.5722 0.6436 0.7385 0.054 Uiso 1 1 calc R U . . .
N41A N 0.65325(13) 0.76531(13) 0.75968(9) 0.0316(13) Uani 1 1 d G U . . .
N42A N 0.67979(12) 0.80202(14) 0.76693(10) 0.0345(13) Uani 1 1 d G U . . .
C43A C 0.66890(16) 0.82288(14) 0.79641(11) 0.0456(18) Uani 1 1 d G U . . .
H43A H 0.6816 0.8483 0.8069 0.055 Uiso 1 1 calc R U . . .
C44A C 0.63561(16) 0.79907(17) 0.80738(10) 0.0440(18) Uani 1 1 d G U . . .
H44A H 0.6222 0.8058 0.8265 0.053 Uiso 1 1 calc R U . . .
C45A C 0.62594(13) 0.76348(15) 0.78468(11) 0.0349(15) Uani 1 1 d G U . . .
C46A C 0.7058(2) 0.8165(2) 0.74447(18) 0.0348(16) Uani 1 1 d . U . . .
H46A H 0.7165 0.7903 0.7334 0.042 Uiso 1 1 calc R U . . .
H46B H 0.7294 0.8316 0.7572 0.042 Uiso 1 1 calc R U . . .
C51A C 0.71212(10) 0.90807(12) 0.64263(7) 0.0301(14) Uani 1 1 d G U . . .
C52A C 0.75271(10) 0.89555(13) 0.64201(9) 0.0373(16) Uani 1 1 d G U . . .
H52A H 0.7678 0.9064 0.6249 0.045 Uiso 1 1 calc R U . . .
C53A C 0.77125(8) 0.86718(14) 0.66649(10) 0.0374(17) Uani 1 1 d G U . . .
H53A H 0.7990 0.8586 0.6661 0.045 Uiso 1 1 calc R U . . .
C54A C 0.74920(8) 0.85131(12) 0.69160(9) 0.0371(17) Uani 1 1 d G U . . .
H54A H 0.7619 0.8319 0.7083 0.044 Uiso 1 1 calc R U . . .
C55A C 0.70861(7) 0.86383(8) 0.69222(6) 0.0306(14) Uani 1 1 d G U . . .
C56A C 0.69007(7) 0.89220(9) 0.66773(6) 0.0296(14) Uani 1 1 d G U . . .
C61A C 0.64948(8) 0.90472(12) 0.66835(9) 0.0351(16) Uani 1 1 d G U . . .
H61A H 0.6368 0.9241 0.6516 0.042 Uiso 1 1 calc R U . . .
C62A C 0.62743(8) 0.88885(14) 0.69346(10) 0.0375(17) Uani 1 1 d G U . . .
H62A H 0.5997 0.8974 0.6939 0.045 Uiso 1 1 calc R U . . .
C63A C 0.64596(10) 0.86047(13) 0.71794(9) 0.0342(16) Uani 1 1 d G U . . .
H63A H 0.6309 0.8496 0.7351 0.041 Uiso 1 1 calc R U . . .
C64A C 0.68655(10) 0.84796(12) 0.71732(8) 0.0331(15) Uani 1 1 d G U . . .
N11B N 0.79087(13) 1.10319(12) 0.63630(11) 0.0387(14) Uani 1 1 d G U . . .
C12B C 0.76798(12) 1.14040(15) 0.62584(11) 0.0424(18) Uani 1 1 d G U . . .
C13B C 0.78264(17) 1.18246(13) 0.63477(13) 0.054(2) Uani 1 1 d G U . . .
H13B H 0.7670 1.2079 0.6276 0.065 Uiso 1 1 calc R U . . .
C14B C 0.82018(17) 1.18730(13) 0.65416(13) 0.054(2) Uani 1 1 d G U . . .
H14B H 0.8302 1.2160 0.6603 0.065 Uiso 1 1 calc R U . . .
C15B C 0.84306(13) 1.15009(17) 0.66463(12) 0.050(2) Uani 1 1 d G U . . .
H15B H 0.8687 1.1534 0.6779 0.060 Uiso 1 1 calc R U . . .
C16B C 0.82841(13) 1.10803(14) 0.65570(12) 0.0420(18) Uani 1 1 d G U . . .
H16B H 0.8441 1.0826 0.6628 0.050 Uiso 1 1 calc R U . . .
N21B N 0.72474(13) 1.08982(13) 0.59357(11) 0.0339(13) Uani 1 1 d G U . . .
N22B N 0.68533(14) 1.08955(14) 0.57497(11) 0.0437(16) Uani 1 1 d G U . . .
C23B C 0.66862(14) 1.13282(17) 0.57631(15) 0.058(2) Uani 1 1 d G U . . .
H23B H 0.6426 1.1421 0.5660 0.069 Uiso 1 1 calc R U . . .
C24B C 0.69770(19) 1.15982(13) 0.59574(16) 0.062(2) Uani 1 1 d G U . . .
H24B H 0.6945 1.1903 0.6007 0.074 Uiso 1 1 calc R U . . .
C25B C 0.73238(14) 1.13325(15) 0.60641(13) 0.0459(19) Uani 1 1 d G U . . .
C26B C 0.6722(2) 1.0542(3) 0.55525(17) 0.0373(17) Uani 1 1 d . U . . .
H26C H 0.6421 1.0561 0.5501 0.045 Uiso 1 1 calc R U . . .
H26D H 0.6784 1.0267 0.5683 0.045 Uiso 1 1 calc R U . . .
N31B N 0.58021(13) 0.92540(12) 0.33425(10) 0.0336(13) Uani 1 1 d G U . . .
C32B C 0.60383(11) 0.88801(14) 0.34272(10) 0.0301(15) Uani 1 1 d G U . . .
C33B C 0.59206(15) 0.84714(12) 0.32883(12) 0.0408(17) Uani 1 1 d G U . . .
H33B H 0.6082 0.8216 0.3346 0.049 Uiso 1 1 calc R U . . .
C34B C 0.55666(16) 0.84366(14) 0.30648(12) 0.053(2) Uani 1 1 d G U . . .
H34B H 0.5486 0.8157 0.2970 0.064 Uiso 1 1 calc R U . . .
C35B C 0.53304(13) 0.88105(18) 0.29802(11) 0.055(2) Uani 1 1 d G U . . .
H35B H 0.5088 0.8787 0.2827 0.066 Uiso 1 1 calc R U . . .
C36B C 0.54481(12) 0.92192(15) 0.31190(11) 0.0455(19) Uani 1 1 d G U . . .
H36B H 0.5287 0.9475 0.3061 0.055 Uiso 1 1 calc R U . . .
N41B N 0.64797(11) 0.93837(11) 0.37576(10) 0.0243(12) Uani 1 1 d G U . . .
N42B N 0.68693(11) 0.93728(12) 0.39506(10) 0.0303(13) Uani 1 1 d G U . . .
C43B C 0.70176(11) 0.89309(14) 0.39493(11) 0.0342(16) Uani 1 1 d G U . . .
H43B H 0.7272 0.8829 0.4059 0.041 Uiso 1 1 calc R U . . .
C44B C 0.67196(14) 0.86688(10) 0.37555(12) 0.0340(16) Uani 1 1 d G U . . .
H44B H 0.6739 0.8360 0.3713 0.041 Uiso 1 1 calc R U . . .
C45B C 0.63872(11) 0.89487(13) 0.36371(10) 0.0268(14) Uani 1 1 d G U . . .
C46B C 0.7032(2) 0.9718(2) 0.41465(17) 0.0315(15) Uani 1 1 d . U . . .
H46C H 0.6965 0.9998 0.4025 0.038 Uiso 1 1 calc R U . . .
H46D H 0.7334 0.9687 0.4175 0.038 Uiso 1 1 calc R U . . .
C51B C 0.69102(11) 1.05016(11) 0.52190(7) 0.0330(15) Uani 1 1 d G U . . .
C52B C 0.71717(12) 1.08306(10) 0.51273(9) 0.0391(17) Uani 1 1 d G U . . .
H52B H 0.7237 1.1076 0.5272 0.047 Uiso 1 1 calc R U . . .
C53B C 0.73378(12) 1.08001(11) 0.48242(10) 0.0408(18) Uani 1 1 d G U . . .
H53B H 0.7517 1.1025 0.4761 0.049 Uiso 1 1 calc R U . . .
C54B C 0.72424(11) 1.04407(11) 0.46129(8) 0.0371(16) Uani 1 1 d G U . . .
H54B H 0.7356 1.0420 0.4406 0.044 Uiso 1 1 calc R U . . .
C55B C 0.69809(8) 1.01117(9) 0.47046(6) 0.0308(15) Uani 1 1 d G U . . .
C56B C 0.68148(8) 1.01422(9) 0.50077(6) 0.0315(15) Uani 1 1 d G U . . .
C61B C 0.65533(11) 0.98132(11) 0.50995(8) 0.0349(16) Uani 1 1 d G U . . .
H61B H 0.6440 0.9834 0.5307 0.042 Uiso 1 1 calc R U . . .
C62B C 0.64578(11) 0.94537(10) 0.48882(9) 0.0338(16) Uani 1 1 d G U . . .
H62B H 0.6279 0.9229 0.4951 0.041 Uiso 1 1 calc R U . . .
C63B C 0.66239(12) 0.94233(10) 0.45851(9) 0.0354(16) Uani 1 1 d G U . . .
H63B H 0.6559 0.9178 0.4441 0.043 Uiso 1 1 calc R U . . .
C64B C 0.68854(11) 0.97522(11) 0.44933(7) 0.0295(14) Uani 1 1 d G U . . .
N11C N 0.72867(11) 1.03204(14) 0.65540(8) 0.0303(13) Uani 1 1 d G U . . .
C12C C 0.74637(9) 1.00629(15) 0.68193(10) 0.0296(14) Uani 1 1 d G U . . .
C13C C 0.72363(13) 0.99428(15) 0.70770(9) 0.0350(16) Uani 1 1 d G U . . .
H13C H 0.7357 0.9767 0.7258 0.042 Uiso 1 1 calc R U . . .
C14C C 0.68319(12) 1.00802(16) 0.70695(9) 0.0384(17) Uani 1 1 d G U . . .
H14C H 0.6676 0.9998 0.7246 0.046 Uiso 1 1 calc R U . . .
C15C C 0.66549(10) 1.03377(17) 0.68043(11) 0.0356(16) Uani 1 1 d G U . . .
H15C H 0.6378 1.0432 0.6799 0.043 Uiso 1 1 calc R U . . .
C16C C 0.68823(12) 1.04578(15) 0.65466(9) 0.0384(17) Uani 1 1 d G U . . .
H16C H 0.6761 1.0634 0.6365 0.046 Uiso 1 1 calc R U . . .
N21C N 0.80550(12) 1.00751(16) 0.65273(9) 0.0358(14) Uani 1 1 d G U . . .
N22C N 0.84762(11) 0.99630(18) 0.65884(10) 0.0447(16) Uani 1 1 d G U . . .
C23C C 0.85486(12) 0.9783(2) 0.69171(11) 0.054(2) Uani 1 1 d G U . . .
H23C H 0.8804 0.9680 0.7023 0.065 Uiso 1 1 calc R U . . .
C24C C 0.81721(15) 0.9784(2) 0.70592(9) 0.047(2) Uani 1 1 d G U . . .
H24C H 0.8131 0.9682 0.7277 0.057 Uiso 1 1 calc R U . . .
C25C C 0.78670(10) 0.99644(18) 0.68182(11) 0.0341(15) Uani 1 1 d G U . . .
C26C C 0.8735(2) 1.0005(3) 0.6348(2) 0.048(2) Uani 1 1 d . U . . .
H26E H 0.9019 1.0026 0.6461 0.057 Uiso 1 1 calc R U . . .
H26F H 0.8673 1.0286 0.6226 0.057 Uiso 1 1 calc R U . . .
N31C N 1.05252(11) 0.83696(14) 0.49509(8) 0.0275(12) Uani 1 1 d G U . . .
C32C C 1.03733(10) 0.85781(14) 0.46533(10) 0.0294(14) Uani 1 1 d G U . . .
C33C C 1.05892(13) 0.85557(16) 0.43749(8) 0.0361(17) Uani 1 1 d G U . . .
H33C H 1.0485 0.8698 0.4172 0.043 Uiso 1 1 calc R U . . .
C34C C 1.09569(13) 0.83249(18) 0.43941(9) 0.0434(18) Uani 1 1 d G U . . .
H34C H 1.1104 0.8310 0.4204 0.052 Uiso 1 1 calc R U . . .
C35C C 1.11087(11) 0.81164(17) 0.46916(11) 0.0440(19) Uani 1 1 d G U . . .
H35C H 1.1360 0.7959 0.4705 0.053 Uiso 1 1 calc R U . . .
C36C C 1.08929(12) 0.81388(15) 0.49700(9) 0.0375(17) Uani 1 1 d G U . . .
H36C H 1.0997 0.7996 0.5173 0.045 Uiso 1 1 calc R U . . .
N41C N 0.97764(10) 0.86964(13) 0.49245(8) 0.0221(11) Uani 1 1 d G U . . .
N42C N 0.93841(9) 0.88920(14) 0.48483(8) 0.0266(12) Uani 1 1 d G U . . .
C43C C 0.93634(11) 0.90768(14) 0.45210(9) 0.0266(14) Uani 1 1 d G U . . .
H43C H 0.9136 0.9228 0.4406 0.032 Uiso 1 1 calc R U . . .
C44C C 0.97430(13) 0.89954(16) 0.43948(8) 0.0297(15) Uani 1 1 d G U . . .
H44C H 0.9814 0.9083 0.4181 0.036 Uiso 1 1 calc R U . . .
C45C C 0.99982(9) 0.87603(15) 0.46442(10) 0.0283(14) Uani 1 1 d G U . . .
C46C C 0.90975(19) 0.8899(2) 0.50708(16) 0.0253(14) Uani 1 1 d . U . . .
H46E H 0.9121 0.8621 0.5203 0.030 Uiso 1 1 calc R U . . .
H46F H 0.8822 0.8902 0.4942 0.030 Uiso 1 1 calc R U . . .
C51C C 0.87181(11) 0.96303(11) 0.60924(7) 0.0349(16) Uani 1 1 d G U . . .
C52C C 0.84643(11) 0.92738(13) 0.61422(8) 0.0383(17) Uani 1 1 d G U . . .
H52C H 0.8313 0.9270 0.6331 0.046 Uiso 1 1 calc R U . . .
C53C C 0.84317(10) 0.89226(11) 0.59163(9) 0.0335(16) Uani 1 1 d G U . . .
H53C H 0.8258 0.8679 0.5950 0.040 Uiso 1 1 calc R U . . .
C54C C 0.86530(10) 0.89280(9) 0.56406(8) 0.0304(15) Uani 1 1 d G U . . .
H54C H 0.8631 0.8688 0.5486 0.036 Uiso 1 1 calc R U . . .
C55C C 0.89068(7) 0.92846(8) 0.55908(6) 0.0269(14) Uani 1 1 d G U . . .
C56C C 0.89394(7) 0.96358(8) 0.58167(6) 0.0296(14) Uani 1 1 d G U . . .
C61C C 0.91932(10) 0.99924(9) 0.57670(8) 0.0326(15) Uani 1 1 d G U . . .
H61C H 0.9215 1.0232 0.5921 0.039 Uiso 1 1 calc R U . . .
C62C C 0.94145(10) 0.99978(11) 0.54913(9) 0.0313(15) Uani 1 1 d G U . . .
H62C H 0.9588 1.0242 0.5457 0.038 Uiso 1 1 calc R U . . .
C63C C 0.93820(10) 0.96467(12) 0.52654(7) 0.0289(15) Uani 1 1 d G U . . .
H63C H 0.9533 0.9650 0.5077 0.035 Uiso 1 1 calc R U . . .
C64C C 0.91281(10) 0.92901(10) 0.53152(7) 0.0266(14) Uani 1 1 d G U . . .
N11D N 0.68853(10) 0.67145(12) 0.75035(9) 0.0273(12) Uani 1 1 d G U . . .
C12D C 0.68635(11) 0.62723(13) 0.74062(9) 0.0277(14) Uani 1 1 d G U . . .
C13D C 0.71567(13) 0.59731(10) 0.75450(11) 0.0331(15) Uani 1 1 d G U . . .
H13D H 0.7142 0.5671 0.7478 0.040 Uiso 1 1 calc R U . . .
C14D C 0.74716(12) 0.61162(13) 0.77810(11) 0.0352(16) Uani 1 1 d G U . . .
H14D H 0.7672 0.5912 0.7876 0.042 Uiso 1 1 calc R U . . .
C15D C 0.74934(11) 0.65584(14) 0.78783(10) 0.0380(17) Uani 1 1 d G U . . .
H15D H 0.7709 0.6656 0.8040 0.046 Uiso 1 1 calc R U . . .
C16D C 0.72003(13) 0.68576(11) 0.77396(10) 0.0341(16) Uani 1 1 d G U . . .
H16D H 0.7215 0.7160 0.7806 0.041 Uiso 1 1 calc R U . . .
N21D N 0.63037(12) 0.65022(10) 0.70190(10) 0.0264(12) Uani 1 1 d G U . . .
N22D N 0.59849(11) 0.63049(13) 0.67999(10) 0.0326(13) Uani 1 1 d G U . . .
C23D C 0.60363(14) 0.58380(12) 0.68180(11) 0.0386(17) Uani 1 1 d G U . . .
H23D H 0.5866 0.5624 0.6697 0.046 Uiso 1 1 calc R U . . .
C24D C 0.63869(15) 0.57468(11) 0.70484(12) 0.0378(16) Uani 1 1 d G U . . .
H24D H 0.6492 0.5461 0.7109 0.045 Uiso 1 1 calc R U . . .
C25D C 0.65522(11) 0.61573(14) 0.71726(10) 0.0309(14) Uani 1 1 d G U . . .
C26D C 0.5701(2) 0.6547(2) 0.65927(16) 0.0315(15) Uani 1 1 d . U . . .
H26G H 0.5631 0.6817 0.6714 0.038 Uiso 1 1 calc R U . . .
H26H H 0.5448 0.6369 0.6548 0.038 Uiso 1 1 calc R U . . .
N31D N 0.44189(12) 0.68920(13) 0.42934(10) 0.0331(13) Uani 1 1 d G U . . .
C32D C 0.44221(13) 0.73524(13) 0.43042(11) 0.0357(16) Uani 1 1 d G U . . .
C33D C 0.41358(15) 0.75924(12) 0.40955(14) 0.0458(19) Uani 1 1 d G U . . .
H33D H 0.4138 0.7907 0.4103 0.055 Uiso 1 1 calc R U . . .
C34D C 0.38464(14) 0.73721(16) 0.38760(14) 0.060(2) Uani 1 1 d G U . . .
H34D H 0.3651 0.7536 0.3733 0.072 Uiso 1 1 calc R U . . .
C35D C 0.38432(15) 0.69117(17) 0.38652(13) 0.061(2) Uani 1 1 d G U . . .
H35D H 0.3645 0.6761 0.3715 0.073 Uiso 1 1 calc R U . . .
C36D C 0.41294(15) 0.66717(12) 0.40740(12) 0.0447(19) Uani 1 1 d G U . . .
H36D H 0.4127 0.6357 0.4067 0.054 Uiso 1 1 calc R U . . .
N41D N 0.50100(12) 0.72660(10) 0.47090(10) 0.0278(12) Uani 1 1 d G U . . .
N42D N 0.52891(11) 0.75426(13) 0.49092(10) 0.0314(13) Uani 1 1 d G U . . .
C43D C 0.51706(14) 0.79897(11) 0.48446(11) 0.0358(16) Uani 1 1 d G U . . .
H43D H 0.5304 0.8244 0.4944 0.043 Uiso 1 1 calc R U . . .
C44D C 0.48183(14) 0.79894(12) 0.46044(12) 0.0342(16) Uani 1 1 d G U . . .
H44D H 0.4674 0.8244 0.4515 0.041 Uiso 1 1 calc R U . . .
C45D C 0.47190(11) 0.75421(14) 0.45206(10) 0.0328(15) Uani 1 1 d G U . . .
C46D C 0.5591(2) 0.7389(2) 0.51384(16) 0.0267(14) Uani 1 1 d . U . . .
H46G H 0.5814 0.7612 0.5164 0.032 Uiso 1 1 calc R U . . .
H46H H 0.5705 0.7116 0.5048 0.032 Uiso 1 1 calc R U . . .
C51D C 0.58420(9) 0.66841(12) 0.62570(6) 0.0288(14) Uani 1 1 d G U . . .
C52D C 0.62246(9) 0.65461(12) 0.61819(8) 0.0283(15) Uani 1 1 d G U . . .
H52D H 0.6397 0.6378 0.6341 0.034 Uiso 1 1 calc R U . . .
C53D C 0.63553(8) 0.66543(13) 0.58741(9) 0.0360(17) Uani 1 1 d G U . . .
H53D H 0.6617 0.6560 0.5823 0.043 Uiso 1 1 calc R U . . .
C54D C 0.61034(8) 0.69005(12) 0.56415(7) 0.0294(15) Uani 1 1 d G U . . .
H54D H 0.6193 0.6974 0.5431 0.035 Uiso 1 1 calc R U . . .
C55D C 0.57209(7) 0.70385(8) 0.57167(6) 0.0283(14) Uani 1 1 d G U . . .
C56D C 0.55902(7) 0.69303(9) 0.60244(6) 0.0303(15) Uani 1 1 d G U . . .
C61D C 0.52076(8) 0.70683(13) 0.60995(7) 0.0338(16) Uani 1 1 d G U . . .
H61D H 0.5118 0.6994 0.6310 0.041 Uiso 1 1 calc R U . . .
C62D C 0.49558(8) 0.73145(13) 0.58669(9) 0.0351(16) Uani 1 1 d G U . . .
H62D H 0.4694 0.7409 0.5918 0.042 Uiso 1 1 calc R U . . .
C63D C 0.50865(9) 0.74227(12) 0.55592(8) 0.0302(15) Uani 1 1 d G U . . .
H63D H 0.4914 0.7591 0.5400 0.036 Uiso 1 1 calc R U . . .
C64D C 0.54690(9) 0.72847(11) 0.54840(6) 0.0270(14) Uani 1 1 d G U . . .
N11E N 0.60488(11) 0.75433(14) 0.69108(9) 0.0298(13) Uani 1 1 d G U . . .
C12E C 0.62189(10) 0.76998(15) 0.66313(10) 0.0291(14) Uani 1 1 d G U . . .
C13E C 0.59866(13) 0.79602(16) 0.63953(9) 0.0366(17) Uani 1 1 d G U . . .
H13E H 0.6103 0.8067 0.6204 0.044 Uiso 1 1 calc R U . . .
C14E C 0.55841(13) 0.80641(16) 0.64388(10) 0.0448(19) Uani 1 1 d G U . . .
H14E H 0.5425 0.8242 0.6278 0.054 Uiso 1 1 calc R U . . .
C15E C 0.54140(10) 0.79077(18) 0.67183(11) 0.0445(19) Uani 1 1 d G U . . .
H15E H 0.5139 0.7979 0.6748 0.053 Uiso 1 1 calc R U . . .
C16E C 0.56464(12) 0.76473(16) 0.69543(9) 0.0402(18) Uani 1 1 d G U . . .
H16E H 0.5530 0.7540 0.7145 0.048 Uiso 1 1 calc R U . . .
N21E N 0.68432(11) 0.73572(14) 0.68703(8) 0.0253(12) Uani 1 1 d G U . . .
N22E N 0.72541(10) 0.73274(15) 0.67949(9) 0.0295(12) Uani 1 1 d G U . . .
C23E C 0.72811(11) 0.75528(18) 0.64871(10) 0.0409(18) Uani 1 1 d G U . . .
H23E H 0.7521 0.7585 0.6377 0.049 Uiso 1 1 calc R U . . .
C24E C 0.68870(14) 0.77218(18) 0.63723(9) 0.0408(18) Uani 1 1 d G U . . .
H24E H 0.6817 0.7887 0.6172 0.049 Uiso 1 1 calc R U . . .
C25E C 0.66164(10) 0.76009(16) 0.66091(11) 0.0299(15) Uani 1 1 d G U . . .
C26E C 0.7551(2) 0.7065(2) 0.69674(16) 0.0288(15) Uani 1 1 d . U . . .
H26I H 0.7522 0.7084 0.7210 0.035 Uiso 1 1 calc R U . . .
H26J H 0.7823 0.7187 0.6934 0.035 Uiso 1 1 calc R U . . .
N31E N 0.95350(13) 0.47656(16) 0.65890(12) 0.0415(16) Uani 1 1 d G U . . .
C32E C 0.94634(13) 0.4503(2) 0.68615(13) 0.049(2) Uani 1 1 d G U . . .
C33E C 0.97592(18) 0.4204(2) 0.69953(15) 0.072(3) Uani 1 1 d G U . . .
H33E H 0.9710 0.4025 0.7181 0.087 Uiso 1 1 calc R U . . .
C34E C 1.01265(17) 0.4167(2) 0.68566(19) 0.101(4) Uani 1 1 d G U . . .
H34E H 1.0329 0.3962 0.6948 0.121 Uiso 1 1 calc R U . . .
C35E C 1.01981(14) 0.4429(3) 0.65841(18) 0.090(4) Uani 1 1 d G U . . .
H35E H 1.0449 0.4403 0.6489 0.108 Uiso 1 1 calc R U . . .
C36E C 0.99023(15) 0.4728(2) 0.64503(14) 0.059(3) Uani 1 1 d G U . . .
H36E H 0.9951 0.4908 0.6264 0.071 Uiso 1 1 calc R U . . .
N41E N 0.88111(12) 0.48531(13) 0.68194(10) 0.0312(13) Uani 1 1 d G U . . .
N42E N 0.84403(10) 0.48027(14) 0.69659(11) 0.0326(13) Uani 1 1 d G U . . .
C43E C 0.84989(13) 0.44634(16) 0.72121(11) 0.0384(17) Uani 1 1 d G U . . .
H43E H 0.8301 0.4361 0.7349 0.046 Uiso 1 1 calc R U . . .
C44E C 0.89060(15) 0.43041(15) 0.72179(12) 0.0406(17) Uani 1 1 d G U . . .
H44E H 0.9028 0.4076 0.7359 0.049 Uiso 1 1 calc R U . . .
C45E C 0.90989(10) 0.45450(16) 0.69752(12) 0.0358(16) Uani 1 1 d G U . . .
C46E C 0.8103(2) 0.5064(2) 0.68693(18) 0.0320(15) Uani 1 1 d . U . . .
H46I H 0.7859 0.4917 0.6942 0.038 Uiso 1 1 calc R U . . .
H46J H 0.8064 0.5078 0.6621 0.038 Uiso 1 1 calc R U . . .
C51E C 0.75379(9) 0.65726(9) 0.68630(9) 0.0277(14) Uani 1 1 d G U . . .
C52E C 0.72097(9) 0.64299(12) 0.66397(9) 0.0331(16) Uani 1 1 d G U . . .
H52E H 0.7002 0.6633 0.6557 0.040 Uiso 1 1 calc R U . . .
C53E C 0.71852(8) 0.59894(13) 0.65382(8) 0.0370(17) Uani 1 1 d G U . . .
H53E H 0.6961 0.5892 0.6386 0.044 Uiso 1 1 calc R U . . .
C54E C 0.74888(9) 0.56916(10) 0.66599(8) 0.0376(17) Uani 1 1 d G U . . .
H54E H 0.7472 0.5391 0.6590 0.045 Uiso 1 1 calc R U . . .
C55E C 0.78170(7) 0.58343(8) 0.68831(6) 0.0286(14) Uani 1 1 d G U . . .
C56E C 0.78416(7) 0.62749(8) 0.69847(6) 0.0279(14) Uani 1 1 d G U . . .
C61E C 0.81698(9) 0.64176(9) 0.72079(8) 0.0277(14) Uani 1 1 d G U . . .
H61E H 0.8187 0.6719 0.7277 0.033 Uiso 1 1 calc R U . . .
C62E C 0.84734(8) 0.61199(12) 0.73296(8) 0.0305(15) Uani 1 1 d G U . . .
H62E H 0.8698 0.6217 0.7482 0.037 Uiso 1 1 calc R U . . .
C63E C 0.84489(9) 0.56793(11) 0.72280(9) 0.0310(15) Uani 1 1 d G U . . .
H63E H 0.8656 0.5476 0.7311 0.037 Uiso 1 1 calc R U . . .
C64E C 0.81207(9) 0.55366(9) 0.70048(9) 0.0285(14) Uani 1 1 d G U . . .
N11F N 0.61944(13) 1.03783(12) 0.39241(10) 0.0331(13) Uani 1 1 d G U . . .
C12F C 0.60336(13) 1.03908(13) 0.42302(11) 0.0348(15) Uani 1 1 d G U . . .
C13F C 0.61374(15) 1.07351(16) 0.44542(9) 0.0442(18) Uani 1 1 d G U . . .
H13F H 0.6027 1.0744 0.4663 0.053 Uiso 1 1 calc R U . . .
C14F C 0.64020(16) 1.10668(14) 0.43721(12) 0.053(2) Uani 1 1 d G U . . .
H14F H 0.6473 1.1302 0.4525 0.064 Uiso 1 1 calc R U . . .
C15F C 0.65628(15) 1.10542(13) 0.40660(14) 0.051(2) Uani 1 1 d G U . . .
H15F H 0.6744 1.1281 0.4010 0.061 Uiso 1 1 calc R U . . .
C16F C 0.64590(14) 1.07100(15) 0.38420(10) 0.0406(17) Uani 1 1 d G U . . .
H16F H 0.6569 1.0701 0.3633 0.049 Uiso 1 1 calc R U . . .
N21F N 0.56870(12) 0.97236(14) 0.40501(9) 0.0301(12) Uani 1 1 d G U . . .
N22F N 0.53809(13) 0.94455(13) 0.41610(10) 0.0358(13) Uani 1 1 d G U . . .
C23F C 0.52765(15) 0.96160(17) 0.44704(11) 0.0460(19) Uani 1 1 d G U . . .
H23F H 0.5080 0.9495 0.4601 0.055 Uiso 1 1 calc R U . . .
C24F C 0.55181(17) 0.99995(17) 0.45507(10) 0.0443(18) Uani 1 1 d G U . . .
H24F H 0.5511 1.0180 0.4744 0.053 Uiso 1 1 calc R U . . .
C25F C 0.57718(14) 1.00660(13) 0.42909(12) 0.0352(15) Uani 1 1 d G U . . .
C26F C 0.5249(2) 0.9061(2) 0.40053(17) 0.0322(15) Uani 1 1 d . U . . .
H26K H 0.5251 0.9099 0.3760 0.039 Uiso 1 1 calc R U . . .
H26L H 0.4961 0.9010 0.4047 0.039 Uiso 1 1 calc R U . . .
N31F N 0.46627(11) 0.59305(11) 0.44928(9) 0.0276(12) Uani 1 1 d G U . . .
C32F C 0.48131(11) 0.57800(12) 0.42027(9) 0.0255(14) Uani 1 1 d G U . . .
C33F C 0.46715(13) 0.53831(13) 0.40566(8) 0.0294(15) Uani 1 1 d G U . . .
H33F H 0.4774 0.5280 0.3858 0.035 Uiso 1 1 calc R U . . .
C34F C 0.43796(13) 0.51368(11) 0.42006(10) 0.0311(15) Uani 1 1 d G U . . .
H34F H 0.4283 0.4866 0.4101 0.037 Uiso 1 1 calc R U . . .
C35F C 0.42293(12) 0.52874(13) 0.44907(10) 0.0318(15) Uani 1 1 d G U . . .
H35F H 0.4030 0.5119 0.4589 0.038 Uiso 1 1 calc R U . . .
C36F C 0.43708(12) 0.56842(13) 0.46368(8) 0.0310(15) Uani 1 1 d G U . . .
H36F H 0.4268 0.5787 0.4835 0.037 Uiso 1 1 calc R U . . .
N41F N 0.52262(11) 0.64301(13) 0.42433(8) 0.0240(11) Uani 1 1 d G U . . .
N42F N 0.55246(12) 0.66316(11) 0.40628(10) 0.0296(12) Uani 1 1 d G U . . .
C43F C 0.55777(13) 0.63588(15) 0.37823(9) 0.0310(15) Uani 1 1 d G U . . .
H43F H 0.5759 0.6414 0.3619 0.037 Uiso 1 1 calc R U . . .
C44F C 0.53122(14) 0.59887(13) 0.37895(10) 0.0300(15) Uani 1 1 d G U . . .
H44F H 0.5285 0.5753 0.3631 0.036 Uiso 1 1 calc R U . . .
C45F C 0.50950(12) 0.60327(12) 0.40744(10) 0.0272(14) Uani 1 1 d G U . . .
C46F C 0.5714(2) 0.7026(2) 0.41535(17) 0.0303(15) Uani 1 1 d . U . . .
H46K H 0.5993 0.7022 0.4084 0.036 Uiso 1 1 calc R U . . .
H46L H 0.5741 0.7052 0.4401 0.036 Uiso 1 1 calc R U . . .
C51F C 0.54967(11) 0.86481(8) 0.41140(9) 0.0323(15) Uani 1 1 d G U . . .
C53F C 0.58309(11) 0.86980(10) 0.43564(9) 0.0325(15) Uani 1 1 d G U . . .
H53F H 0.5909 0.8985 0.4437 0.039 Uiso 1 1 calc R U . . .
C52F C 0.60506(10) 0.83282(12) 0.44800(8) 0.0348(16) Uani 1 1 d G U . . .
H52F H 0.6279 0.8362 0.4646 0.042 Uiso 1 1 calc R U . . .
C54F C 0.59361(9) 0.79084(10) 0.43614(8) 0.0326(15) Uani 1 1 d G U . . .
H54F H 0.6086 0.7656 0.4446 0.039 Uiso 1 1 calc R U . . .
C55F C 0.56019(7) 0.78585(8) 0.41190(6) 0.0299(14) Uani 1 1 d G U . . .
C56F C 0.53822(7) 0.82283(8) 0.39953(6) 0.0301(14) Uani 1 1 d G U . . .
C61F C 0.50480(9) 0.81784(11) 0.37530(8) 0.0361(16) Uani 1 1 d G U . . .
H61F H 0.4898 0.8431 0.3668 0.043 Uiso 1 1 calc R U . . .
C62F C 0.49335(10) 0.77586(12) 0.36343(8) 0.0371(17) Uani 1 1 d G U . . .
H62F H 0.4705 0.7725 0.3469 0.044 Uiso 1 1 calc R U . . .
C63F C 0.51531(11) 0.73888(10) 0.37579(9) 0.0330(16) Uani 1 1 d G U . . .
H63F H 0.5075 0.7102 0.3677 0.040 Uiso 1 1 calc R U . . .
C64F C 0.54874(10) 0.74387(8) 0.40003(9) 0.0286(14) Uani 1 1 d G U . . .
B11S B 0.2915(3) 0.7379(3) 0.3151(2) 0.100(9) Uiso 0.5 1 d D U P A -2
F11S F 0.3062(2) 0.7741(2) 0.33409(17) 0.0345(18) Uiso 0.5 1 d D U P A -2
F12S F 0.2510(2) 0.7312(3) 0.3200(2) 0.060(3) Uiso 0.5 1 d D U P A -2
F13S F 0.3145(2) 0.7009(2) 0.3254(2) 0.059(3) Uiso 0.5 1 d D U P A -2
F14S F 0.2934(3) 0.7462(3) 0.28121(19) 0.089(4) Uiso 0.5 1 d D U P A -2
B21S B 0.43516(16) 0.90405(18) 0.47001(13) 0.0240(16) Uiso 1 1 d D . . . .
F21S F 0.40635(16) 0.87973(18) 0.48475(13) 0.0822(17) Uiso 1 1 d D . . . .
F22S F 0.47382(14) 0.89500(18) 0.48655(13) 0.0761(16) Uiso 1 1 d D . . . .
F23S F 0.43439(15) 0.89090(16) 0.43678(10) 0.0644(14) Uiso 1 1 d D . . . .
F24S F 0.42751(17) 0.94840(16) 0.47210(14) 0.0790(17) Uiso 1 1 d D . . . .
B31S B 0.67540(16) 0.54748(18) 0.56758(13) 0.0273(17) Uiso 1 1 d D . . . .
F31S F 0.70374(12) 0.58157(13) 0.56980(10) 0.0444(11) Uiso 1 1 d D . . . .
F32S F 0.69557(15) 0.50735(15) 0.57297(13) 0.0711(15) Uiso 1 1 d D . . . .
F33S F 0.64865(12) 0.55327(14) 0.59170(10) 0.0460(11) Uiso 1 1 d D . . . .
F34S F 0.65344(13) 0.54722(15) 0.53625(10) 0.0546(12) Uiso 1 1 d D . . . .
B41S B 0.48992(17) 0.55761(19) 0.65235(14) 0.0350(19) Uiso 1 1 d D . . . .
F41S F 0.52332(12) 0.55518(14) 0.63432(10) 0.0490(11) Uiso 1 1 d D . . . .
F42S F 0.45894(16) 0.58136(19) 0.63467(14) 0.0902(19) Uiso 1 1 d D . . . .
F43S F 0.47589(15) 0.51506(14) 0.65731(12) 0.0629(14) Uiso 1 1 d D . . . .
F44S F 0.50202(13) 0.57783(14) 0.68283(10) 0.0515(12) Uiso 1 1 d D . . . .
B51S B 0.6490(2) 0.7289(2) 0.34150(18) 0.057(3) Uiso 1 1 d D . . . .
F51S F 0.6682(2) 0.7197(2) 0.31331(16) 0.115(2) Uiso 1 1 d D . . . .
F52S F 0.6719(2) 0.7596(2) 0.35978(19) 0.138(3) Uiso 1 1 d D . . . .
F53S F 0.6108(2) 0.7463(3) 0.3307(2) 0.164(4) Uiso 1 1 d D . . . .
F54S F 0.6438(2) 0.6908(2) 0.35829(16) 0.104(2) Uiso 1 1 d D . . . .
B61S B 0.4421(3) 0.9626(3) 0.2852(2) 0.038(4) Uiso 0.5 1 d D . P . .
F61S F 0.4758(3) 0.9803(5) 0.2733(3) 0.118(5) Uiso 0.5 1 d D . P . .
F62S F 0.4503(3) 0.9538(3) 0.31903(18) 0.056(2) Uiso 0.5 1 d D . P . .
F63S F 0.4324(5) 0.9231(4) 0.2689(3) 0.183(9) Uiso 0.5 1 d D . P . .
F64S F 0.4099(3) 0.9912(4) 0.2800(3) 0.100(4) Uiso 0.5 1 d D . P . .
B71S B 0.8694(2) 0.6656(3) 0.44885(18) 0.030(4) Uiso 0.5 1 d D . P B -2
F71S F 0.8598(2) 0.6425(2) 0.41993(14) 0.0320(17) Uiso 0.5 1 d D . P B -2
F72S F 0.8432(2) 0.6535(3) 0.47138(17) 0.045(2) Uiso 0.5 1 d D . P B -2
F73S F 0.9083(2) 0.6585(3) 0.4632(2) 0.068(3) Uiso 0.5 1 d D . P B -2
F74S F 0.8648(3) 0.7097(2) 0.4409(2) 0.057(3) Uiso 0.5 1 d D . P B -2
P11G P 0.80856(13) 0.79644(14) 0.50207(10) 0.0421(10) Uiso 0.5 1 d D U P C -1
O11G O 0.8481(4) 0.7996(4) 0.5105(3) 0.020(4) Uiso 0.5 1 d . U P C -1
C11G C 0.7882(3) 0.8531(3) 0.4908(3) 0.031(3) Uiso 0.5 1 d D U P C -1
H11A H 0.7931 0.8731 0.5104 0.037 Uiso 0.5 1 calc R U P C -1
H11B H 0.8022 0.8655 0.4722 0.037 Uiso 0.5 1 calc R U P C -1
C12G C 0.7422(3) 0.8488(5) 0.4798(3) 0.030(3) Uiso 0.5 1 d D U P C -1
H12A H 0.7308 0.8781 0.4737 0.045 Uiso 0.5 1 calc R U P C -1
H12B H 0.7377 0.8290 0.4604 0.045 Uiso 0.5 1 calc R U P C -1
H12C H 0.7287 0.8366 0.4984 0.045 Uiso 0.5 1 calc R U P C -1
O21G O 0.7962(4) 0.7746(4) 0.4654(2) 0.058(3) Uiso 0.5 1 d D U P C -1
C22G C 0.8051(6) 0.7293(4) 0.4582(5) 0.058(5) Uiso 0.5 1 d D U P C -1
H22A H 0.8184 0.7332 0.4375 0.069 Uiso 0.5 1 calc R U P C -1
H22B H 0.7773 0.7185 0.4502 0.069 Uiso 0.5 1 calc R U P C -1
C23G C 0.825(2) 0.6856(15) 0.471(2) 0.37(4) Uiso 0.5 1 d D U P C -1
H23A H 0.8216 0.6630 0.4538 0.553 Uiso 0.5 1 calc R U P C -1
H23G H 0.8545 0.6905 0.4780 0.553 Uiso 0.5 1 calc R U P C -1
H23H H 0.8124 0.6755 0.4910 0.553 Uiso 0.5 1 calc R U P C -1
O31G O 0.7832(3) 0.7665(3) 0.5252(2) 0.054(3) Uiso 0.5 1 d D U P C -1
C32G C 0.7908(5) 0.7713(7) 0.5608(3) 0.065(5) Uiso 0.5 1 d D U P C -1
H32A H 0.8174 0.7864 0.5670 0.078 Uiso 0.5 1 calc R U P C -1
H32B H 0.7915 0.7420 0.5719 0.078 Uiso 0.5 1 calc R U P C -1
C33G C 0.7551(6) 0.7996(7) 0.5712(6) 0.076(6) Uiso 0.5 1 d D U P C -1
H33G H 0.7588 0.8041 0.5956 0.114 Uiso 0.5 1 calc R U P C -1
H33H H 0.7548 0.8284 0.5599 0.114 Uiso 0.5 1 calc R U P C -1
H33I H 0.7292 0.7843 0.5647 0.114 Uiso 0.5 1 calc R U P C -1
O31H O 0.7832(3) 0.7665(3) 0.5252(2) 0.054(3) Uiso 0 1 d D U P D -2
C32H C 0.790(14) 0.769(19) 0.5610(12) 0.06(3) Uiso 0 1 d D U P D -2
H32C H 0.8182 0.7811 0.5677 0.073 Uiso 0 1 calc R U P D -2
H32D H 0.7888 0.7392 0.5708 0.073 Uiso 0 1 calc R U P D -2
C33H C 0.758(15) 0.800(19) 0.57(2) 0.07(5) Uiso 0 1 d D U P D -2
H33J H 0.7634 0.8014 0.5988 0.101 Uiso 0 1 calc R U P D -2
H33K H 0.7602 0.8293 0.5647 0.101 Uiso 0 1 calc R U P D -2
H33L H 0.7309 0.7876 0.5678 0.101 Uiso 0 1 calc R U P D -2
O11H O 0.8518(7) 0.7958(8) 0.5176(6) 0.014(7) Uiso 0.25 1 d . . P E -2
F81S F 0.53119(18) 0.84490(19) 0.73987(14) 0.0709(15) Uiso 1 1 d . . . . .
F82S F 0.5000 0.7793(4) 0.7500 0.113(3) Uiso 1 2 d S . P . .
F83S F 0.4712(3) 0.8138(4) 0.7121(3) 0.065(3) Uiso 0.5 1 d . . P . .
B81S B 0.5000 0.8230(8) 0.7500 0.092(6) Uiso 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N21C Co1 N21B 159.77(17) . .
N21C Co1 N11A 103.67(18) . .
N21B Co1 N11A 90.82(19) . .
N21C Co1 N11C 76.98(16) . .
N21B Co1 N11C 90.52(18) . .
N11A Co1 N11C 172.47(17) . .
N21C Co1 N11B 88.52(18) . .
N21B Co1 N11B 76.20(17) . .
N11A Co1 N11B 94.33(17) . .
N11C Co1 N11B 93.18(17) . .
N21C Co1 N21A 95.06(18) . .
N21B Co1 N21A 101.90(17) . .
N11A Co1 N21A 77.51(15) . .
N11C Co1 N21A 94.96(16) . .
N11B Co1 N21A 171.66(17) . .
N41A Co2 N11E 91.49(17) . .
N41A Co2 N11D 93.86(16) . .
N11E Co2 N11D 171.67(15) . .
N41A Co2 N21D 160.78(16) . .
N11E Co2 N21D 100.08(17) . .
N11D Co2 N21D 76.55(15) . .
N41A Co2 N21E 101.01(17) . .
N11E Co2 N21E 77.49(14) . .
N11D Co2 N21E 95.20(15) . .
N21D Co2 N21E 96.48(17) . .
N41A Co2 N31A 76.13(16) . .
N11E Co2 N31A 94.59(16) . .
N11D Co2 N31A 92.88(16) . .
N21D Co2 N31A 87.61(17) . .
N21E Co2 N31A 171.60(16) . .
N31B Co3 N11F 174.22(17) . .
N31B Co3 N21F 98.97(17) . .
N11F Co3 N21F 77.50(16) . .
N31B Co3 N41E 92.96(17) . 7_666
N11F Co3 N41E 91.62(18) . 7_666
N21F Co3 N41E 161.42(17) . 7_666
N31B Co3 N41B 77.16(15) . .
N11F Co3 N41B 98.44(15) . .
N21F Co3 N41B 94.60(17) . .
N41E Co3 N41B 101.94(16) 7_666 .
N31B Co3 N31E 95.8(2) . 7_666
N11F Co3 N31E 88.7(2) . 7_666
N21F Co3 N31E 88.38(17) . 7_666
N41E Co3 N31E 76.21(16) 7_666 7_666
N41B Co3 N31E 172.73(19) . 7_666
N41D Co4 N41C 101.63(16) 7_666 .
N41D Co4 N31D 77.13(15) 7_666 7_666
N41C Co4 N31D 167.88(16) . 7_666
N41D Co4 N31F 168.35(16) 7_666 7_666
N41C Co4 N31F 89.93(16) . 7_666
N31D Co4 N31F 91.87(16) 7_666 7_666
N41D Co4 N41F 99.25(16) 7_666 7_666
N41C Co4 N41F 102.98(15) . 7_666
N31D Co4 N41F 89.09(17) 7_666 7_666
N31F Co4 N41F 76.43(14) 7_666 7_666
N41D Co4 N31C 89.65(17) 7_666 .
N41C Co4 N31C 75.78(14) . .
N31D Co4 N31C 92.13(16) 7_666 .
N31F Co4 N31C 94.67(15) 7_666 .
N41F Co4 N31C 171.06(16) 7_666 .
C12A N11A C16A 120.0 . .
C12A N11A Co1 114.4(2) . .
C16A N11A Co1 125.5(2) . .
C25A C12A C13A 122.6(3) . .
C25A C12A N11A 117.2(3) . .
C13A C12A N11A 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 . .
C16A C15A C14A 120.0 . .
C16A C15A H15A 120.0 . .
C14A 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 Co1 141.5(2) . .
C25A N21A Co1 110.5(2) . .
C26A N22A C34H 126.7(4) . .
C26A N22A N21A 125.1(4) . .
C34H N22A N21A 108.0 . .
N22A C34H C24A 108.0 . .
N22A C34H H34H 126.0 . .
C24A C34H H34H 126.0 . .
C25A C24A C34H 108.0 . .
C25A C24A H24A 126.0 . .
C34H C24A H24A 126.0 . .
C12A C25A C24A 131.5(3) . .
C12A C25A N21A 120.2(3) . .
C24A C25A N21A 108.0 . .
N22A C26A C51A 114.4(5) . .
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 Co2 114.2(2) . .
C36A N31A Co2 125.7(2) . .
C45A C32A N31A 116.0(4) . .
C45A C32A C33A 124.0(4) . .
N31A C32A C33A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C33A C34A C35A 120.0 . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C36A C35A C34A 120.0 . .
C36A C35A H35A 120.0 . .
C34A C35A H35A 120.0 . .
C35A C36A N31A 120.0 . .
C35A C36A H36A 120.0 . .
N31A C36A H36A 120.0 . .
N42A N41A C45A 108.0 . .
N42A N41A Co2 138.3(2) . .
C45A N41A Co2 113.7(2) . .
C46A N42A C43A 129.4(4) . .
C46A N42A N41A 121.7(4) . .
C43A N42A N41A 108.0 . .
N42A C43A C44A 108.0 . .
N42A C43A H43A 126.0 . .
C44A C43A H43A 126.0 . .
C43A C44A C45A 108.0 . .
C43A C44A H44A 126.0 . .
C45A C44A H44A 126.0 . .
C32A C45A C44A 132.0(4) . .
C32A C45A N41A 119.9(4) . .
C44A C45A N41A 108.0 . .
N42A C46A C64A 115.0(5) . .
N42A C46A H46A 108.5 . .
C64A C46A H46A 108.5 . .
N42A C46A H46B 108.5 . .
C64A C46A H46B 108.5 . .
H46A C46A H46B 107.5 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 118.5(3) . .
C56A C51A C26A 121.5(3) . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A C64A 120.0 . .
C54A C55A C64A 120.0 . .
C55A C56A C61A 120.0 . .
C55A C56A C51A 120.0 . .
C61A C56A C51A 120.0 . .
C62A C61A C56A 120.0 . .
C62A C61A H61A 120.0 . .
C56A C61A H61A 120.0 . .
C63A C62A C61A 120.0 . .
C63A C62A H62A 120.0 . .
C61A 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 118.6(3) . .
C55A C64A C46A 121.4(3) . .
C12B N11B C16B 120.0 . .
C12B N11B Co1 114.4(2) . .
C16B N11B Co1 125.3(2) . .
C25B C12B C13B 123.2(4) . .
C25B C12B N11B 116.7(4) . .
C13B C12B N11B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B H14B 120.0 . .
C15B C14B H14B 120.0 . .
C16B C15B C14B 120.0 . .
C16B C15B H15B 120.0 . .
C14B 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 Co1 135.9(3) . .
C25B N21B Co1 113.9(3) . .
C26B N22B N21B 121.1(5) . .
C26B N22B C23B 129.9(4) . .
N21B N22B C23B 108.0 . .
N22B C23B C24B 108.0 . .
N22B C23B H23B 126.0 . .
C24B C23B H23B 126.0 . .
C25B C24B C23B 108.0 . .
C25B C24B H24B 126.0 . .
C23B C24B H24B 126.0 . .
C12B C25B C24B 134.3(4) . .
C12B C25B N21B 117.6(4) . .
C24B C25B N21B 108.0 . .
N22B C26B C51B 115.6(6) . .
N22B C26B H26C 108.4 . .
C51B C26B H26C 108.4 . .
N22B C26B H26D 108.4 . .
C51B C26B H26D 108.4 . .
H26C C26B H26D 107.4 . .
C32B N31B C36B 120.0 . .
C32B N31B Co3 115.4(2) . .
C36B N31B Co3 124.3(2) . .
C45B C32B N31B 115.9(3) . .
C45B C32B C33B 124.1(3) . .
N31B C32B C33B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B 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 Co3 140.4(2) . .
C45B N41B Co3 111.6(2) . .
C46B N42B N41B 124.2(4) . .
C46B N42B C43B 127.0(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 119.0(3) . .
C32B C45B C44B 132.9(3) . .
N41B C45B C44B 108.0 . .
N42B C46B C64B 115.5(5) . .
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 119.6(3) . .
C56B C51B C26B 120.4(3) . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C53B C54B C55B 120.0 . .
C53B C54B H54B 120.0 . .
C55B C54B H54B 120.0 . .
C56B C55B C54B 120.0 . .
C56B C55B C64B 120.0 . .
C54B 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 117.4(3) . .
C55B C64B C46B 122.4(3) . .
C12C N11C C16C 120.0 . .
C12C N11C Co1 114.6(2) . .
C16C N11C Co1 125.0(2) . .
C25C C12C N11C 116.4(3) . .
C25C C12C C13C 123.5(3) . .
N11C C12C C13C 120.0 . .
C14C C13C C12C 120.0 . .
C14C C13C H13C 120.0 . .
C12C 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 . .
N22C N21C C25C 108.0 . .
N22C N21C Co1 138.1(2) . .
C25C N21C Co1 113.4(2) . .
C26C N22C N21C 122.1(5) . .
C26C N22C C23C 129.7(5) . .
N21C N22C C23C 108.0 . .
N22C C23C C24C 108.0 . .
N22C C23C H23C 126.0 . .
C24C C23C H23C 126.0 . .
C25C C24C C23C 108.0 . .
C25C C24C H24C 126.0 . .
C23C C24C H24C 126.0 . .
C12C C25C C24C 134.1(4) . .
C12C C25C N21C 117.8(4) . .
C24C C25C N21C 108.0 . .
N22C C26C C51C 115.4(6) . .
N22C C26C H26E 108.4 . .
C51C C26C H26E 108.4 . .
N22C C26C H26F 108.4 . .
C51C C26C H26F 108.4 . .
H26E C26C H26F 107.5 . .
C32C N31C C36C 120.0 . .
C32C N31C Co4 114.5(2) . .
C36C N31C Co4 125.4(2) . .
C45C C32C C33C 123.2(3) . .
C45C C32C N31C 116.5(3) . .
C33C C32C N31C 120.0 . .
C32C C33C C34C 120.0 . .
C32C C33C H33C 120.0 . .
C34C 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 Co4 113.8(2) . .
N42C N41C Co4 137.6(2) . .
C46C N42C N41C 122.8(4) . .
C46C N42C C43C 129.1(4) . .
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 118.3(3) . .
C32C C45C C44C 133.6(3) . .
N41C C45C C44C 108.0 . .
N42C C46C C64C 115.4(5) . .
N42C C46C H46E 108.4 . .
C64C C46C H46E 108.4 . .
N42C C46C H46F 108.4 . .
C64C C46C H46F 108.4 . .
H46E C46C H46F 107.5 . .
C52C C51C C56C 120.0 . .
C52C C51C C26C 117.1(4) . .
C56C C51C C26C 122.9(4) . .
C51C C52C C53C 120.0 . .
C51C C52C H52C 120.0 . .
C53C C52C H52C 120.0 . .
C54C C53C C52C 120.0 . .
C54C C53C H53C 120.0 . .
C52C C53C H53C 120.0 . .
C55C C54C C53C 120.0 . .
C55C C54C H54C 120.0 . .
C53C 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 . .
C62C C63C C64C 120.0 . .
C62C C63C H63C 120.0 . .
C64C C63C H63C 120.0 . .
C63C C64C C55C 120.0 . .
C63C C64C C46C 120.2(3) . .
C55C C64C C46C 119.8(3) . .
C12D N11D C16D 120.0 . .
C12D N11D Co2 115.3(2) . .
C16D N11D Co2 124.5(2) . .
C25D C12D C13D 123.1(3) . .
C25D C12D N11D 116.8(3) . .
C13D C12D N11D 120.0 . .
C12D C13D C14D 120.0 . .
C12D C13D H13D 120.0 . .
C14D C13D H13D 120.0 . .
C15D C14D C13D 120.0 . .
C15D C14D H14D 120.0 . .
C13D C14D H14D 120.0 . .
C14D C15D C16D 120.0 . .
C14D C15D H15D 120.0 . .
C16D C15D H15D 120.0 . .
C15D C16D N11D 120.0 . .
C15D C16D H16D 120.0 . .
N11D C16D H16D 120.0 . .
C25D N21D N22D 108.0 . .
C25D N21D Co2 113.2(2) . .
N22D N21D Co2 137.7(2) . .
C26D N22D N21D 123.4(4) . .
C26D N22D C23D 128.5(4) . .
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 134.1(3) . .
C12D C25D N21D 117.7(3) . .
C24D C25D N21D 108.0 . .
N22D C26D C51D 114.8(5) . .
N22D C26D H26G 108.6 . .
C51D C26D H26G 108.6 . .
N22D C26D H26H 108.6 . .
C51D C26D H26H 108.6 . .
H26G C26D H26H 107.5 . .
C32D N31D C36D 120.0 . .
C32D N31D Co4 114.3(2) . 7_666
C36D N31D Co4 125.7(2) . 7_666
C45D C32D N31D 116.4(3) . .
C45D C32D C33D 123.6(3) . .
N31D C32D C33D 120.0 . .
C32D C33D C34D 120.0 . .
C32D C33D H33D 120.0 . .
C34D C33D H33D 120.0 . .
C35D C34D C33D 120.0 . .
C35D C34D H34D 120.0 . .
C33D C34D H34D 120.0 . .
C34D C35D C36D 120.0 . .
C34D C35D H35D 120.0 . .
C36D C35D H35D 120.0 . .
C35D C36D N31D 120.0 . .
C35D C36D H36D 120.0 . .
N31D C36D H36D 120.0 . .
N42D N41D C45D 108.0 . .
N42D N41D Co4 138.9(2) . 7_666
C45D N41D Co4 112.7(2) . 7_666
C46D N42D C43D 127.9(4) . .
C46D N42D N41D 123.9(4) . .
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 C44D 133.0(3) . .
C32D C45D N41D 119.0(3) . .
C44D C45D N41D 108.0 . .
N42D C46D C64D 116.0(5) . .
N42D C46D H46G 108.3 . .
C64D C46D H46G 108.3 . .
N42D C46D H46H 108.3 . .
C64D C46D H46H 108.3 . .
H46G C46D H46H 107.4 . .
C52D C51D C56D 120.0 . .
C52D C51D C26D 118.8(3) . .
C56D C51D C26D 121.2(3) . .
C53D C52D C51D 120.0 . .
C53D C52D H52D 120.0 . .
C51D C52D H52D 120.0 . .
C52D C53D C54D 120.0 . .
C52D C53D H53D 120.0 . .
C54D C53D H53D 120.0 . .
C53D C54D C55D 120.0 . .
C53D C54D H54D 120.0 . .
C55D C54D H54D 120.0 . .
C56D C55D C54D 120.0 . .
C56D C55D C64D 120.0 . .
C54D C55D C64D 120.0 . .
C55D C56D C61D 120.0 . .
C55D C56D C51D 120.0 . .
C61D C56D C51D 120.0 . .
C62D C61D C56D 120.0 . .
C62D C61D H61D 120.0 . .
C56D C61D H61D 120.0 . .
C63D C62D C61D 120.0 . .
C63D C62D H62D 120.0 . .
C61D C62D H62D 120.0 . .
C62D C63D C64D 120.0 . .
C62D C63D H63D 120.0 . .
C64D C63D H63D 120.0 . .
C63D C64D C55D 120.0 . .
C63D C64D C46D 118.4(3) . .
C55D C64D C46D 121.5(3) . .
C12E N11E C16E 120.0 . .
C12E N11E Co2 114.7(2) . .
C16E N11E Co2 125.2(2) . .
C25E C12E N11E 117.2(3) . .
C25E C12E C13E 122.7(3) . .
N11E C12E C13E 120.0 . .
C14E C13E C12E 120.0 . .
C14E C13E H13E 120.0 . .
C12E C13E H13E 120.0 . .
C13E C14E C15E 120.0 . .
C13E C14E H14E 120.0 . .
C15E C14E H14E 120.0 . .
C14E C15E C16E 120.0 . .
C14E C15E H15E 120.0 . .
C16E 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 Co2 110.3(2) . .
N22E N21E Co2 141.6(2) . .
C26E N22E C23E 126.8(4) . .
C26E N22E N21E 124.5(4) . .
C23E N22E N21E 108.0 . .
N22E C23E C24E 108.0 . .
N22E C23E H23E 126.0 . .
C24E C23E H23E 126.0 . .
C23E C24E C25E 108.0 . .
C23E C24E H24E 126.0 . .
C25E C24E H24E 126.0 . .
C12E C25E N21E 119.8(3) . .
C12E C25E C24E 132.1(3) . .
N21E C25E C24E 108.0 . .
N22E C26E C51E 114.8(5) . .
N22E C26E H26I 108.6 . .
C51E C26E H26I 108.6 . .
N22E C26E H26J 108.6 . .
C51E C26E H26J 108.6 . .
H26I C26E H26J 107.5 . .
C32E N31E C36E 120.0 . .
C32E N31E Co3 114.1(2) . 7_666
C36E N31E Co3 125.6(2) . 7_666
C45E C32E N31E 116.9(4) . .
C45E C32E C33E 123.0(4) . .
N31E C32E C33E 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 . .
C34E C35E C36E 120.0 . .
C34E C35E H35E 120.0 . .
C36E C35E H35E 120.0 . .
C35E C36E N31E 120.0 . .
C35E C36E H36E 120.0 . .
N31E C36E H36E 120.0 . .
N42E N41E C45E 108.0 . .
N42E N41E Co3 137.8(2) . 7_666
C45E N41E Co3 113.1(2) . 7_666
C46E N42E C43E 130.5(4) . .
C46E N42E N41E 121.5(4) . .
C43E N42E N41E 108.0 . .
N42E C43E C44E 108.0 . .
N42E C43E H43E 126.0 . .
C44E C43E H43E 126.0 . .
C45E C44E C43E 108.0 . .
C45E C44E H44E 126.0 . .
C43E C44E H44E 126.0 . .
C32E C45E C44E 132.3(4) . .
C32E C45E N41E 119.4(4) . .
C44E C45E N41E 108.0 . .
N42E C46E C64E 116.0(5) . .
N42E C46E H46I 108.3 . .
C64E C46E H46I 108.3 . .
N42E C46E H46J 108.3 . .
C64E C46E H46J 108.3 . .
H46I C46E H46J 107.4 . .
C52E C51E C56E 120.0 . .
C52E C51E C26E 118.0(3) . .
C56E C51E C26E 122.1(3) . .
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 C54E 120.0 . .
C56E C55E C64E 120.0 . .
C54E C55E C64E 120.0 . .
C55E C56E C61E 120.0 . .
C55E C56E C51E 120.0 . .
C61E C56E C51E 120.0 . .
C56E C61E C62E 120.0 . .
C56E C61E H61E 120.0 . .
C62E C61E H61E 120.0 . .
C63E C62E C61E 120.0 . .
C63E C62E H62E 120.0 . .
C61E C62E H62E 120.0 . .
C62E C63E C64E 120.0 . .
C62E C63E H63E 120.0 . .
C64E C63E H63E 120.0 . .
C63E C64E C55E 120.0 . .
C63E C64E C46E 121.0(3) . .
C55E C64E C46E 118.8(3) . .
C12F N11F C16F 120.0 . .
C12F N11F Co3 114.3(2) . .
C16F N11F Co3 125.6(2) . .
C25F C12F N11F 117.1(4) . .
C25F C12F C13F 122.9(4) . .
N11F C12F C13F 120.0 . .
C12F C13F C14F 120.0 . .
C12F C13F H13F 120.0 . .
C14F C13F H13F 120.0 . .
C15F C14F C13F 120.0 . .
C15F C14F H14F 120.0 . .
C13F C14F H14F 120.0 . .
C14F C15F C16F 120.0 . .
C14F C15F H15F 120.0 . .
C16F C15F H15F 120.0 . .
C15F C16F N11F 120.0 . .
C15F C16F H16F 120.0 . .
N11F C16F H16F 120.0 . .
C25F N21F N22F 108.0 . .
C25F N21F Co3 111.8(2) . .
N22F N21F Co3 139.5(2) . .
C26F N22F C23F 127.7(4) . .
C26F N22F N21F 124.0(4) . .
C23F N22F N21F 108.0 . .
C24F C23F N22F 108.0 . .
C24F C23F H23F 126.0 . .
N22F C23F H23F 126.0 . .
C23F C24F C25F 108.0 . .
C23F C24F H24F 126.0 . .
C25F C24F H24F 126.0 . .
C12F C25F N21F 119.2(4) . .
C12F C25F C24F 132.6(4) . .
N21F C25F C24F 108.0 . .
N22F C26F C51F 115.6(5) . .
N22F C26F H26K 108.4 . .
C51F C26F H26K 108.4 . .
N22F C26F H26L 108.4 . .
C51F C26F H26L 108.4 . .
H26K C26F H26L 107.4 . .
C32F N31F C36F 120.0 . .
C32F N31F Co4 114.40(19) . 7_666
C36F N31F Co4 125.26(19) . 7_666
C45F C32F N31F 117.4(3) . .
C45F C32F C33F 122.6(3) . .
N31F C32F C33F 120.0 . .
C32F C33F C34F 120.0 . .
C32F C33F H33F 120.0 . .
C34F C33F H33F 120.0 . .
C35F C34F C33F 120.0 . .
C35F C34F H34F 120.0 . .
C33F C34F H34F 120.0 . .
C36F C35F C34F 120.0 . .
C36F C35F H35F 120.0 . .
C34F 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 Co4 139.3(2) . 7_666
C45F N41F Co4 112.1(2) . 7_666
C46F N42F N41F 123.7(4) . .
C46F N42F C43F 128.3(4) . .
N41F N42F C43F 108.0 . .
C44F C43F N42F 108.0 . .
C44F C43F H43F 126.0 . .
N42F C43F H43F 126.0 . .
C43F C44F C45F 108.0 . .
C43F C44F H44F 126.0 . .
C45F C44F H44F 126.0 . .
C32F C45F C44F 133.2(3) . .
C32F C45F N41F 118.8(3) . .
C44F C45F N41F 108.0 . .
N42F C46F C64F 114.3(5) . .
N42F C46F H46K 108.7 . .
C64F C46F H46K 108.7 . .
N42F C46F H46L 108.7 . .
C64F C46F H46L 108.7 . .
H46K C46F H46L 107.6 . .
C53F C51F C56F 120.0 . .
C53F C51F C26F 117.8(3) . .
C56F C51F C26F 122.1(3) . .
C52F C53F C51F 120.0 . .
C52F C53F H53F 120.0 . .
C51F C53F H53F 120.0 . .
C53F C52F C54F 120.0 . .
C53F C52F H52F 120.0 . .
C54F C52F H52F 120.0 . .
C52F C54F C55F 120.0 . .
C52F 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 . .
C62F C61F C56F 120.0 . .
C62F C61F H61F 120.0 . .
C56F C61F H61F 120.0 . .
C61F C62F C63F 120.0 . .
C61F C62F H62F 120.0 . .
C63F 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 119.9(3) . .
C55F C64F C46F 120.0(3) . .
F12S B11S F14S 108.4(6) . .
F12S B11S F11S 108.6(6) . .
F14S B11S F11S 110.2(6) . .
F12S B11S F13S 110.0(6) . .
F14S B11S F13S 110.7(6) . .
F11S B11S F13S 109.0(6) . .
F24S B21S F21S 110.7(5) . .
F24S B21S F23S 110.8(4) . .
F21S B21S F23S 108.6(4) . .
F24S B21S F22S 109.1(4) . .
F21S B21S F22S 109.0(4) . .
F23S B21S F22S 108.5(4) . .
F34S B31S F32S 109.3(4) . .
F34S B31S F31S 110.1(4) . .
F32S B31S F31S 109.4(4) . .
F34S B31S F33S 109.1(4) . .
F32S B31S F33S 109.3(4) . .
F31S B31S F33S 109.7(4) . .
F42S B41S F44S 110.3(5) . .
F42S B41S F41S 110.1(5) . .
F44S B41S F41S 108.6(4) . .
F42S B41S F43S 108.5(5) . .
F44S B41S F43S 110.5(4) . .
F41S B41S F43S 108.8(4) . .
F54S B51S F52S 113.9(6) . .
F54S B51S F53S 108.4(5) . .
F52S B51S F53S 109.9(6) . .
F54S B51S F51S 109.1(5) . .
F52S B51S F51S 107.6(5) . .
F53S B51S F51S 107.7(5) . .
F64S B61S F61S 110.2(6) . .
F64S B61S F63S 109.9(6) . .
F61S B61S F63S 109.0(6) . .
F64S B61S F62S 109.6(6) . .
F61S B61S F62S 110.1(6) . .
F63S B61S F62S 108.0(6) . .
F71S B71S F73S 113.5(6) . .
F71S B71S F72S 108.9(6) . .
F73S B71S F72S 108.2(6) . .
F71S B71S F74S 106.8(5) . .
F73S B71S F74S 108.8(6) . .
F72S B71S F74S 110.7(6) . .
O11G P11G O31G 117.5(7) . .
O11G P11G O21G 113.7(7) . .
O31G P11G O21G 101.6(6) . .
O11G P11G C11G 108.3(7) . .
O31G P11G C11G 117.5(6) . .
O21G P11G C11G 96.1(6) . .
C12G C11G P11G 107.8(8) . .
C12G C11G H11A 110.1 . .
P11G C11G H11A 110.1 . .
C12G C11G H11B 110.1 . .
P11G C11G H11B 110.1 . .
H11A C11G H11B 108.5 . .
C11G C12G H12A 109.5 . .
C11G C12G H12B 109.5 . .
H12A C12G H12B 109.5 . .
C11G C12G H12C 109.5 . .
H12A C12G H12C 109.5 . .
H12B C12G H12C 109.5 . .
C22G O21G P11G 122.4(11) . .
O21G C22G C23G 147(3) . .
O21G C22G H22A 100.2 . .
C23G C22G H22A 100.2 . .
O21G C22G H22B 100.2 . .
C23G C22G H22B 100.2 . .
H22A C22G H22B 104.2 . .
C22G C23G H23A 109.5 . .
C22G C23G H23G 109.5 . .
H23A C23G H23G 109.5 . .
C22G C23G H23H 109.5 . .
H23A C23G H23H 109.5 . .
H23G C23G H23H 109.5 . .
C32G O31G P11G 118.4(11) . .
O31G C32G C33G 105.8(14) . .
O31G C32G H32A 110.6 . .
C33G C32G H32A 110.6 . .
O31G C32G H32B 110.6 . .
C33G C32G H32B 110.6 . .
H32A C32G H32B 108.7 . .
C32G C33G H33G 109.5 . .
C32G C33G H33H 109.5 . .
H33G C33G H33H 109.5 . .
C32G C33G H33I 109.5 . .
H33G C33G H33I 109.5 . .
H33H C33G H33I 109.5 . .
O31H C32H C33H 110(10) . .
O31H C32H H32C 109.7 . .
C33H C32H H32C 109.7 . .
O31H C32H H32D 109.7 . .
C33H C32H H32D 109.7 . .
H32C C32H H32D 108.2 . .
C32H C33H H33J 109.5 . .
C32H C33H H33K 109.5 . .
H33J C33H H33K 109.5 . .
C32H C33H H33L 109.5 . .
H33J C33H H33L 109.5 . .
H33K C33H H33L 109.5 . .
F81S B81S F81S 120.1(19) 2_656 .
F81S B81S F82S 120.0(10) 2_656 .
F81S B81S F82S 120.0(10) . .
F81S B81S F83S 100.3(5) 2_656 2_656
F81S B81S F83S 89.0(5) . 2_656
F82S B81S F83S 80.7(9) . 2_656
F81S B81S F83S 89.0(5) 2_656 .
F81S B81S F83S 100.3(5) . .
F82S B81S F83S 80.6(9) . .
F83S B81S F83S 161.3(18) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N21C 2.120(4) .
Co1 N21B 2.120(4) .
Co1 N11A 2.132(3) .
Co1 N11C 2.133(3) .
Co1 N11B 2.162(3) .
Co1 N21A 2.167(3) .
Co2 N41A 2.113(3) .
Co2 N11E 2.123(3) .
Co2 N11D 2.129(3) .
Co2 N21D 2.141(3) .
Co2 N21E 2.182(3) .
Co2 N31A 2.192(3) .
Co3 N31B 2.111(3) .
Co3 N11F 2.129(3) .
Co3 N21F 2.138(3) .
Co3 N41E 2.137(3) 7_666
Co3 N41B 2.145(3) .
Co3 N31E 2.176(4) 7_666
Co4 N41D 2.122(3) 7_666
Co4 N41C 2.128(3) .
Co4 N31D 2.150(3) 7_666
Co4 N31F 2.152(3) 7_666
Co4 N41F 2.163(3) 7_666
Co4 N31C 2.175(3) .
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C25A 1.339(4) .
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 C26A 1.380(8) .
N22A C34H 1.4200 .
C34H C24A 1.4200 .
C34H H34H 0.9500 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C26A C51A 1.533(7) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
C32A C45A 1.338(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 N42A 1.4200 .
N41A C45A 1.4200 .
N42A C46A 1.381(8) .
N42A C43A 1.4200 .
C43A C44A 1.4200 .
C43A H43A 0.9500 .
C44A C45A 1.4200 .
C44A H44A 0.9500 .
C46A C64A 1.527(7) .
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 1.348(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 1.368(8) .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C23B H23B 0.9500 .
C24B C25B 1.4200 .
C24B H24B 0.9500 .
C26B C51B 1.539(8) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
C32B C45B 1.359(4) .
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 .
N42B C46B 1.375(7) .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C43B H43B 0.9500 .
C44B C45B 1.4200 .
C44B H44B 0.9500 .
C46B C64B 1.525(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 1.360(4) .
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 N22C 1.4200 .
N21C C25C 1.4200 .
N22C C26C 1.362(8) .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C23C H23C 0.9500 .
C24C C25C 1.4200 .
C24C H24C 0.9500 .
C26C C51C 1.522(8) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C32C 1.3900 .
N31C C36C 1.3900 .
C32C C45C 1.347(4) .
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 .
N42C C46C 1.369(7) .
N42C C43C 1.4200 .
C43C C44C 1.4200 .
C43C H43C 0.9500 .
C44C C45C 1.4200 .
C44C H44C 0.9500 .
C46C C64C 1.530(7) .
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 1.3900 .
N11D C16D 1.3900 .
C12D C25D 1.352(4) .
C12D C13D 1.3900 .
C13D C14D 1.3900 .
C13D H13D 0.9500 .
C14D C15D 1.3900 .
C14D H14D 0.9500 .
C15D C16D 1.3900 .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
N21D C25D 1.4200 .
N21D N22D 1.4200 .
N22D C26D 1.385(8) .
N22D C23D 1.4200 .
C23D C24D 1.4200 .
C23D H23D 0.9500 .
C24D C25D 1.4200 .
C24D H24D 0.9500 .
C26D C51D 1.529(7) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
N31D C32D 1.3900 .
N31D C36D 1.3900 .
N31D Co4 2.150(3) 7_666
C32D C45D 1.357(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 N42D 1.4200 .
N41D C45D 1.4200 .
N41D Co4 2.122(3) 7_666
N42D C46D 1.357(7) .
N42D C43D 1.4200 .
C43D C44D 1.4200 .
C43D H43D 0.9500 .
C44D C45D 1.4200 .
C44D H44D 0.9500 .
C46D C64D 1.518(7) .
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 1.353(4) .
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 1.380(7) .
N22E C23E 1.4200 .
C23E C24E 1.4200 .
C23E H23E 0.9500 .
C24E C25E 1.4200 .
C24E H24E 0.9500 .
C26E C51E 1.544(7) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
N31E C32E 1.3900 .
N31E C36E 1.3900 .
N31E Co3 2.177(4) 7_666
C32E C45E 1.336(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 N42E 1.4200 .
N41E C45E 1.4200 .
N41E Co3 2.137(3) 7_666
N42E C46E 1.381(7) .
N42E C43E 1.4200 .
C43E C44E 1.4200 .
C43E H43E 0.9500 .
C44E C45E 1.4200 .
C44E H44E 0.9500 .
C46E C64E 1.524(8) .
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 .
C12F C25F 1.345(5) .
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 C25F 1.4200 .
N21F N22F 1.4200 .
N22F C26F 1.366(8) .
N22F C23F 1.4200 .
C23F C24F 1.4200 .
C23F H23F 0.9500 .
C24F C25F 1.4200 .
C24F H24F 0.9500 .
C26F C51F 1.524(7) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
N31F C32F 1.3900 .
N31F C36F 1.3900 .
N31F Co4 2.152(3) 7_666
C32F C45F 1.347(4) .
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 .
N41F Co4 2.163(3) 7_666
N42F C46F 1.374(7) .
N42F C43F 1.4200 .
C43F C44F 1.4200 .
C43F H43F 0.9500 .
C44F C45F 1.4200 .
C44F H44F 0.9500 .
C46F C64F 1.541(7) .
C46F H46K 0.9900 .
C46F H46L 0.9900 .
C51F C53F 1.3900 .
C51F C56F 1.3900 .
C53F C52F 1.3900 .
C53F H53F 0.9500 .
C52F C54F 1.3900 .
C52F H52F 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 F12S 1.383(7) .
B11S F14S 1.388(7) .
B11S F11S 1.387(7) .
B11S F13S 1.387(7) .
B21S F24S 1.366(6) .
B21S F21S 1.383(6) .
B21S F23S 1.387(6) .
B21S F22S 1.392(6) .
B31S F34S 1.376(5) .
B31S F32S 1.386(6) .
B31S F31S 1.384(5) .
B31S F33S 1.389(5) .
B41S F42S 1.375(6) .
B41S F44S 1.383(6) .
B41S F41S 1.383(6) .
B41S F43S 1.386(6) .
B51S F54S 1.354(6) .
B51S F52S 1.355(6) .
B51S F53S 1.383(7) .
B51S F51S 1.384(6) .
B61S F64S 1.362(7) .
B61S F61S 1.365(7) .
B61S F63S 1.378(7) .
B61S F62S 1.377(7) .
B71S F71S 1.357(7) .
B71S F73S 1.360(7) .
B71S F72S 1.365(7) .
B71S F74S 1.373(7) .
P11G O11G 1.309(13) .
P11G O31G 1.595(6) .
P11G O21G 1.618(8) .
P11G C11G 1.873(8) .
C11G C12G 1.533(9) .
C11G H11A 0.9900 .
C11G H11B 0.9900 .
C12G H12A 0.9800 .
C12G H12B 0.9800 .
C12G H12C 0.9800 .
O21G C22G 1.434(9) .
C22G C23G 1.543(10) .
C22G H22A 0.9900 .
C22G H22B 0.9900 .
C23G H23A 0.9800 .
C23G H23G 0.9800 .
C23G H23H 0.9800 .
O31G C32G 1.428(9) .
C32G C33G 1.547(10) .
C32G H32A 0.9900 .
C32G H32B 0.9900 .
C33G H33G 0.9800 .
C33G H33H 0.9800 .
C33G H33I 0.9800 .
O31H C32H 1.430(11) .
C32H C33H 1.540(10) .
C32H H32C 0.9900 .
C32H H32D 0.9900 .
C33H H33J 0.9800 .
C33H H33K 0.9800 .
C33H H33L 0.9800 .
F81S B81S 1.321(13) .
F82S B81S 1.32(2) .
F83S B81S 1.718(11) .
B81S F81S 1.321(13) 2_656
B81S F83S 1.718(11) 2_656
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 -175.4(5) .
Co1 N11A C12A C25A 0.2(4) .
C16A N11A C12A C13A 0.0 .
Co1 N11A C12A C13A 175.6(3) .
C25A C12A C13A C14A 175.1(5) .
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 .
Co1 N11A C16A C15A -175.0(4) .
C25A N21A N22A C26A 174.9(6) .
Co1 N21A N22A C26A -6.5(7) .
C25A N21A N22A C34H 0.0 .
Co1 N21A N22A C34H 178.6(5) .
C26A N22A C34H C24A -174.8(6) .
N21A N22A C34H C24A 0.0 .
N22A C34H C24A C25A 0.0 .
C13A C12A C25A C24A 1.2(7) .
N11A C12A C25A C24A 176.4(4) .
C13A C12A C25A N21A -172.6(3) .
N11A C12A C25A N21A 2.6(6) .
C34H C24A C25A C12A -174.4(6) .
C34H C24A C25A N21A 0.0 .
N22A N21A C25A C12A 175.1(5) .
Co1 N21A C25A C12A -3.9(5) .
N22A N21A C25A C24A 0.0 .
Co1 N21A C25A C24A -179.1(3) .
C34H N22A C26A C51A 82.9(6) .
N21A N22A C26A C51A -91.0(6) .
C36A N31A C32A C45A 177.9(5) .
Co2 N31A C32A C45A 0.2(4) .
C36A N31A C32A C33A 0.0 .
Co2 N31A C32A C33A -177.6(3) .
C45A C32A C33A C34A -177.7(5) .
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 .
Co2 N31A C36A C35A 177.4(3) .
C45A N41A N42A C46A -170.3(5) .
Co2 N41A N42A C46A 11.2(7) .
C45A N41A N42A C43A 0.0 .
Co2 N41A N42A C43A -178.5(4) .
C46A N42A C43A C44A 169.3(6) .
N41A N42A C43A C44A 0.0 .
N42A C43A C44A C45A 0.0 .
N31A C32A C45A C44A -177.9(4) .
C33A C32A C45A C44A -0.1(7) .
N31A C32A C45A N41A -1.1(6) .
C33A C32A C45A N41A 176.7(3) .
C43A C44A C45A C32A 177.1(6) .
C43A C44A C45A N41A 0.0 .
N42A N41A C45A C32A -177.5(5) .
Co2 N41A C45A C32A 1.4(5) .
N42A N41A C45A C44A 0.0 .
Co2 N41A C45A C44A 178.9(3) .
C43A N42A C46A C64A -83.8(7) .
N41A N42A C46A C64A 84.2(6) .
N22A C26A C51A C52A 8.1(7) .
N22A C26A C51A C56A -171.3(4) .
C56A C51A C52A C53A 0.0 .
C26A C51A C52A C53A -179.4(4) .
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 C55A 0.0 .
C26A C51A C56A C55A 179.4(4) .
C52A C51A C56A C61A 180.0 .
C26A C51A C56A C61A -0.6(4) .
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 -179.6(4) .
C56A C55A C64A C63A 0.0 .
C54A C55A C64A C63A 180.0 .
C56A C55A C64A C46A 179.6(4) .
C54A C55A C64A C46A -0.4(4) .
N42A C46A C64A C63A 2.1(7) .
N42A C46A C64A C55A -177.4(4) .
C16B N11B C12B C25B 178.4(5) .
Co1 N11B C12B C25B 4.3(5) .
C16B N11B C12B C13B 0.0 .
Co1 N11B C12B C13B -174.1(3) .
C25B C12B C13B C14B -178.3(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 .
Co1 N11B C16B C15B 173.4(3) .
C25B N21B N22B C26B 169.5(6) .
Co1 N21B N22B C26B -28.7(7) .
C25B N21B N22B C23B 0.0 .
Co1 N21B N22B C23B 161.8(5) .
C26B N22B C23B C24B -168.3(7) .
N21B N22B C23B C24B 0.0 .
N22B C23B C24B C25B 0.0 .
C13B C12B C25B C24B -14.9(7) .
N11B C12B C25B C24B 166.7(4) .
C13B C12B C25B N21B 167.6(3) .
N11B C12B C25B N21B -10.7(6) .
C23B C24B C25B C12B -177.6(7) .
C23B C24B C25B N21B 0.0 .
N22B N21B C25B C12B 178.0(6) .
Co1 N21B C25B C12B 11.8(5) .
N22B N21B C25B C24B 0.0 .
Co1 N21B C25B C24B -166.2(4) .
N21B N22B C26B C51B -75.1(7) .
C23B N22B C26B C51B 91.9(7) .
C36B N31B C32B C45B 177.5(4) .
Co3 N31B C32B C45B -8.5(4) .
C36B N31B C32B C33B 0.0 .
Co3 N31B C32B C33B 174.0(3) .
C45B C32B C33B C34B -177.3(5) .
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 .
Co3 N31B C36B C35B -173.4(3) .
C45B N41B N42B C46B -170.1(5) .
Co3 N41B N42B C46B 6.6(7) .
C45B N41B N42B C43B 0.0 .
Co3 N41B N42B C43B 176.6(4) .
C46B N42B C43B C44B 169.7(6) .
N41B N42B C43B C44B 0.0 .
N42B C43B C44B C45B 0.0 .
N31B C32B C45B N41B 1.2(5) .
C33B C32B C45B N41B 178.6(3) .
N31B C32B C45B C44B -173.5(3) .
C33B C32B C45B C44B 3.9(6) .
N42B N41B C45B C32B -176.0(5) .
Co3 N41B C45B C32B 6.3(4) .
N42B N41B C45B C44B 0.0 .
Co3 N41B C45B C44B -177.7(3) .
C43B C44B C45B C32B 175.2(5) .
C43B C44B C45B N41B 0.0 .
N41B N42B C46B C64B 81.9(6) .
C43B N42B C46B C64B -86.3(6) .
N22B C26B C51B C52B -4.3(7) .
N22B C26B C51B C56B 176.7(4) .
C56B C51B C52B C53B 0.0 .
C26B C51B C52B C53B -179.0(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 -1.0(4) .
C52B C51B C56B C55B 0.0 .
C26B C51B C56B C55B 179.0(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 -175.5(4) .
C56B C55B C64B C63B 0.0 .
C54B C55B C64B C63B 180.0 .
C56B C55B C64B C46B 175.3(4) .
C54B C55B C64B C46B -4.7(4) .
N42B C46B C64B C63B 3.5(6) .
N42B C46B C64B C55B -171.9(4) .
C16C N11C C12C C25C -176.2(4) .
Co1 N11C C12C C25C 10.0(4) .
C16C N11C C12C C13C 0.0 .
Co1 N11C C12C C13C -173.8(3) .
C25C C12C C13C C14C 175.9(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 .
Co1 N11C C16C C15C 173.1(3) .
C25C N21C N22C C26C 175.9(6) .
Co1 N21C N22C C26C -12.6(8) .
C25C N21C N22C C23C 0.0 .
Co1 N21C N22C C23C 171.5(5) .
C26C N22C C23C C24C -175.5(7) .
N21C N22C C23C C24C 0.0 .
N22C C23C C24C C25C 0.0 .
N11C C12C C25C C24C 167.4(4) .
C13C C12C C25C C24C -8.7(7) .
N11C C12C C25C N21C -8.9(5) .
C13C C12C C25C N21C 175.0(3) .
C23C C24C C25C C12C -176.6(6) .
C23C C24C C25C N21C 0.0 .
N22C N21C C25C C12C 177.2(5) .
Co1 N21C C25C C12C 3.4(5) .
N22C N21C C25C C24C 0.0 .
Co1 N21C C25C C24C -173.8(4) .
N21C N22C C26C C51C -80.3(8) .
C23C N22C C26C C51C 94.6(7) .
C36C N31C C32C C45C 174.1(4) .
Co4 N31C C32C C45C -3.3(4) .
C36C N31C C32C C33C 0.0 .
Co4 N31C C32C C33C -177.4(3) .
C45C C32C C33C C34C -173.7(5) .
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 .
Co4 N31C C36C C35C 177.1(3) .
C45C N41C N42C C46C -178.1(5) .
Co4 N41C N42C C46C -7.7(6) .
C45C N41C N42C C43C 0.0 .
Co4 N41C N42C C43C 170.5(4) .
C46C N42C C43C C44C 178.0(6) .
N41C N42C C43C C44C 0.0 .
N42C C43C C44C C45C 0.0 .
C33C C32C C45C N41C 169.0(3) .
N31C C32C C45C N41C -4.9(5) .
C33C C32C C45C C44C -6.1(6) .
N31C C32C C45C C44C -180.0(3) .
N42C N41C C45C C32C -176.3(5) .
Co4 N41C C45C C32C 10.7(4) .
N42C N41C C45C C44C 0.0 .
Co4 N41C C45C C44C -173.0(3) .
C43C C44C C45C C32C 175.5(6) .
C43C C44C C45C N41C 0.0 .
N41C N42C C46C C64C 86.9(6) .
C43C N42C C46C C64C -90.9(6) .
N22C C26C C51C C52C -4.2(8) .
N22C C26C C51C C56C 175.2(4) .
C56C C51C C52C C53C 0.0 .
C26C C51C C52C C53C 179.4(5) .
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(5) .
C52C C51C C56C C61C 180.0 .
C26C C51C C56C C61C 0.6(5) .
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 -178.9(4) .
C56C C55C C64C C63C 0.0 .
C54C C55C C64C C63C 180.0 .
C56C C55C C64C C46C 178.9(4) .
C54C C55C C64C C46C -1.1(4) .
N42C C46C C64C C63C 11.4(6) .
N42C C46C C64C C55C -167.5(3) .
C16D N11D C12D C25D -179.2(4) .
Co2 N11D C12D C25D -4.2(4) .
C16D N11D C12D C13D 0.0 .
Co2 N11D C12D C13D 175.0(3) .
C25D C12D C13D C14D 179.2(4) .
N11D C12D C13D C14D 0.0 .
C12D C13D C14D C15D 0.0 .
C13D C14D C15D C16D 0.0 .
C14D C15D C16D N11D 0.0 .
C12D N11D C16D C15D 0.0 .
Co2 N11D C16D C15D -174.5(3) .
C25D N21D N22D C26D -175.7(5) .
Co2 N21D N22D C26D 17.9(6) .
C25D N21D N22D C23D 0.0 .
Co2 N21D N22D C23D -166.4(4) .
C26D N22D C23D C24D 175.4(6) .
N21D N22D C23D C24D 0.0 .
N22D C23D C24D C25D 0.0 .
C13D C12D C25D C24D 12.5(6) .
N11D C12D C25D C24D -168.3(3) .
C13D C12D C25D N21D -172.1(3) .
N11D C12D C25D N21D 7.1(5) .
C23D C24D C25D C12D 175.7(6) .
C23D C24D C25D N21D 0.0 .
N22D N21D C25D C12D -176.5(5) .
Co2 N21D C25D C12D -6.4(4) .
N22D N21D C25D C24D 0.0 .
Co2 N21D C25D C24D 170.1(3) .
N21D N22D C26D C51D 84.2(6) .
C23D N22D C26D C51D -90.5(6) .
C36D N31D C32D C45D -178.8(5) .
Co4 N31D C32D C45D 3.6(4) 7_666
C36D N31D C32D C33D 0.0 .
Co4 N31D C32D C33D -177.5(3) 7_666
C45D C32D C33D C34D 178.7(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 .
Co4 N31D C36D C35D 177.2(3) 7_666
C45D N41D N42D C46D 175.3(5) .
Co4 N41D N42D C46D 3.5(6) 7_666
C45D N41D N42D C43D 0.0 .
Co4 N41D N42D C43D -171.8(4) 7_666
C46D N42D C43D C44D -175.0(6) .
N41D N42D C43D C44D 0.0 .
N42D C43D C44D C45D 0.0 .
N31D C32D C45D C44D -179.2(3) .
C33D C32D C45D C44D 2.0(7) .
N31D C32D C45D N41D 2.2(5) .
C33D C32D C45D N41D -176.5(3) .
C43D C44D C45D C32D -178.6(6) .
C43D C44D C45D N41D 0.0 .
N42D N41D C45D C32D 178.9(5) .
Co4 N41D C45D C32D -7.0(4) 7_666
N42D N41D C45D C44D 0.0 .
Co4 N41D C45D C44D 174.2(3) 7_666
C43D N42D C46D C64D 89.8(6) .
N41D N42D C46D C64D -84.4(6) .
N22D C26D C51D C52D 2.4(7) .
N22D C26D C51D C56D -179.6(4) .
C56D C51D C52D C53D 0.0 .
C26D C51D C52D C53D 178.0(4) .
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 C55D 0.0 .
C26D C51D C56D C55D -177.9(4) .
C52D C51D C56D C61D 180.0 .
C26D C51D C56D C61D 2.1(4) .
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 176.8(4) .
C56D C55D C64D C63D 0.0 .
C54D C55D C64D C63D 180.0 .
C56D C55D C64D C46D -176.7(4) .
C54D C55D C64D C46D 3.3(4) .
N42D C46D C64D C63D -10.9(6) .
N42D C46D C64D C55D 165.9(4) .
C16E N11E C12E C25E 177.7(5) .
Co2 N11E C12E C25E -3.7(4) .
C16E N11E C12E C13E 0.0 .
Co2 N11E C12E C13E 178.6(3) .
C25E C12E C13E C14E -177.5(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 .
Co2 N11E C16E C15E -178.5(3) .
C25E N21E N22E C26E -170.9(6) .
Co2 N21E N22E C26E 6.3(7) .
C25E N21E N22E C23E 0.0 .
Co2 N21E N22E C23E 177.2(5) .
C26E N22E C23E C24E 170.6(6) .
N21E N22E C23E C24E 0.0 .
N22E C23E C24E C25E 0.0 .
N11E C12E C25E N21E -1.7(6) .
C13E C12E C25E N21E 175.9(3) .
N11E C12E C25E C24E -176.5(4) .
C13E C12E C25E C24E 1.1(7) .
N22E N21E C25E C12E -176.0(5) .
Co2 N21E C25E C12E 5.9(5) .
N22E N21E C25E C24E 0.0 .
Co2 N21E C25E C24E -178.1(3) .
C23E C24E C25E C12E 175.3(6) .
C23E C24E C25E N21E 0.0 .
C23E N22E C26E C51E -88.2(6) .
N21E N22E C26E C51E 81.0(6) .
C36E N31E C32E C45E -177.8(6) .
Co3 N31E C32E C45E -3.3(6) 7_666
C36E N31E C32E C33E 0.0 .
Co3 N31E C32E C33E 174.5(4) 7_666
C45E C32E C33E C34E 177.6(7) .
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 .
Co3 N31E C36E C35E -173.8(5) 7_666
C45E N41E N42E C46E 178.9(6) .
Co3 N41E N42E C46E -15.1(7) 7_666
C45E N41E N42E C43E 0.0 .
Co3 N41E N42E C43E 166.1(5) 7_666
C46E N42E C43E C44E -178.7(6) .
N41E N42E C43E C44E 0.0 .
N42E C43E C44E C45E 0.0 .
N31E C32E C45E C44E 172.2(4) .
C33E C32E C45E C44E -5.5(8) .
N31E C32E C45E N41E -1.0(7) .
C33E C32E C45E N41E -178.7(4) .
C43E C44E C45E C32E -173.8(7) .
C43E C44E C45E N41E 0.0 .
N42E N41E C45E C32E 174.7(6) .
Co3 N41E C45E C32E 4.8(5) 7_666
N42E N41E C45E C44E 0.0 .
Co3 N41E C45E C44E -169.9(3) 7_666
C43E N42E C46E C64E 102.3(6) .
N41E N42E C46E C64E -76.3(6) .
N22E C26E C51E C52E -7.2(6) .
N22E C26E C51E C56E 172.7(3) .
C56E C51E C52E C53E 0.0 .
C26E C51E C52E C53E 179.9(4) .
C51E C52E C53E C54E 0.0 .
C52E C53E C54E C55E 0.0 .
C53E C54E C55E C56E 0.0 .
C53E C54E C55E C64E 180.0 .
C54E C55E C56E C61E 180.0 .
C64E C55E C56E C61E 0.0 .
C54E C55E C56E C51E 0.0 .
C64E C55E C56E C51E 180.0 .
C52E C51E C56E C55E 0.0 .
C26E C51E C56E C55E -179.9(4) .
C52E C51E C56E C61E 180.0 .
C26E C51E C56E C61E 0.1(4) .
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 175.3(4) .
C56E C55E C64E C63E 0.0 .
C54E C55E C64E C63E 180.0 .
C56E C55E C64E C46E -175.4(4) .
C54E C55E C64E C46E 4.6(4) .
N42E C46E C64E C63E -3.7(7) .
N42E C46E C64E C55E 171.7(4) .
C16F N11F C12F C25F 178.4(5) .
Co3 N11F C12F C25F -0.1(4) .
C16F N11F C12F C13F 0.0 .
Co3 N11F C12F C13F -178.5(3) .
C25F C12F C13F C14F -178.3(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 .
Co3 N11F C16F C15F 178.3(3) .
C25F N21F N22F C26F -174.3(6) .
Co3 N21F N22F C26F 17.2(7) .
C25F N21F N22F C23F 0.0 .
Co3 N21F N22F C23F -168.6(5) .
C26F N22F C23F C24F 174.0(6) .
N21F N22F C23F C24F 0.0 .
N22F C23F C24F C25F 0.0 .
N11F C12F C25F N21F 2.4(5) .
C13F C12F C25F N21F -179.2(3) .
N11F C12F C25F C24F -171.8(4) .
C13F C12F C25F C24F 6.6(7) .
N22F N21F C25F C12F -175.5(5) .
Co3 N21F C25F C12F -3.5(5) .
N22F N21F C25F C24F 0.0 .
Co3 N21F C25F C24F 172.0(3) .
C23F C24F C25F C12F 174.7(6) .
C23F C24F C25F N21F 0.0 .
C23F N22F C26F C51F -86.5(6) .
N21F N22F C26F C51F 86.6(6) .
C36F N31F C32F C45F 179.9(4) .
Co4 N31F C32F C45F 6.3(4) 7_666
C36F N31F C32F C33F 0.0 .
Co4 N31F C32F C33F -173.7(3) 7_666
C45F C32F C33F C34F -179.9(4) .
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 .
Co4 N31F C36F C35F 172.9(3) 7_666
C45F N41F N42F C46F 179.1(5) .
Co4 N41F N42F C46F 8.9(6) 7_666
C45F N41F N42F C43F 0.0 .
Co4 N41F N42F C43F -170.2(4) 7_666
C46F N42F C43F C44F -179.0(6) .
N41F N42F C43F C44F 0.0 .
N42F C43F C44F C45F 0.0 .
N31F C32F C45F C44F -179.9(3) .
C33F C32F C45F C44F 0.0(6) .
N31F C32F C45F N41F 1.0(5) .
C33F C32F C45F N41F -179.1(3) .
C43F C44F C45F C32F -179.1(6) .
C43F C44F C45F N41F 0.0 .
N42F N41F C45F C32F 179.3(5) .
Co4 N41F C45F C32F -7.6(4) 7_666
N42F N41F C45F C44F 0.0 .
Co4 N41F C45F C44F 173.1(3) 7_666
N41F N42F C46F C64F -89.3(6) .
C43F N42F C46F C64F 89.6(6) .
N22F C26F C51F C53F -0.3(6) .
N22F C26F C51F C56F 175.3(4) .
C56F C51F C53F C52F 0.0 .
C26F C51F C53F C52F 175.8(4) .
C51F C53F C52F C54F 0.0 .
C53F C52F C54F C55F 0.0 .
C52F C54F C55F C56F 0.0 .
C52F 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 .
C53F C51F C56F C61F 180.0 .
C26F C51F C56F C61F 4.4(4) .
C53F C51F C56F C55F 0.0 .
C26F C51F C56F C55F -175.6(4) .
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 176.1(4) .
C54F C55F C64F C63F 180.0 .
C56F C55F C64F C63F 0.0 .
C54F C55F C64F C46F 3.9(4) .
C56F C55F C64F C46F -176.1(4) .
N42F C46F C64F C63F -8.0(6) .
N42F C46F C64F C55F 168.0(4) .
O11G P11G C11G C12G 178.1(10) .
O31G P11G C11G C12G -45.9(11) .
O21G P11G C11G C12G 60.6(10) .
O11G P11G O21G C22G 66.0(15) .
O31G P11G O21G C22G -61.2(14) .
C11G P11G O21G C22G 179.1(13) .
P11G O21G C22G C23G -3(7) .
O11G P11G O31G C32G 45.9(14) .
O21G P11G O31G C32G 170.7(11) .
C11G P11G O31G C32G -86.1(12) .
P11G O31G C32G C33G 102.1(16) .
