#------------------------------------------------------------------------------
#$Date: 2019-06-13 10:47:53 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551392.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_1551392
loop_
_publ_author_name
'Felix J. Rizzuto'
'Jonathan R. Nitschke'
_publ_section_title
;
 Stereochemical plasticity modulates cooperative binding in a CoII12L6
 cuboctahedron
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              903
_journal_page_last               908
_journal_paper_doi               10.1038/nchem.2758
_journal_volume                  10
_journal_year                    2017
_chemical_formula_moiety
'(C576 H348 Co12 N96), 10.5(C B11 H12), 13.5(C2 F6 N O4 S2), 7.5(C2 H3 N)'
_chemical_formula_sum            'C628.5 H496.5 B115.5 Co12 F81 N117 O54 S27'
_chemical_formula_weight         14912.23
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   48.517(5)
_cell_length_b                   48.517(5)
_cell_length_c                   64.134(7)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.5597401274
_cell_measurement_theta_min      1.28874970553
_cell_volume                     130740(2)
_computing_cell_refinement       'XIA2 0.4.0.331-g9691117'
_computing_data_collection
;
Diamond GDA
;
_computing_data_reduction        'XIA2 0.4.0.331-g9691117'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            98324
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        17.429
_diffrn_reflns_theta_max         17.429
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  1.01121062184
_exptl_absorpt_correction_T_min  0.993098199651
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.011: AIMLESS, version 0.5.25 : 06/04/16
Scaling & analysis of unmerged intensities, 
absorption correction using spherical harmonics

Run via XIA2 0.4.0.331-g9691117, 
DIALS 1.dev.193-g7bc7d43, 
DIALS/i19 0.80-gbdba547+p2
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prism
_exptl_crystal_F_000             45486
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2532
_refine_ls_number_reflns         19949
_refine_ls_number_restraints     6737
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3782
_refine_ls_wR_factor_ref         0.3995
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10985
_reflns_number_total             19949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2758-s2.cif
_cod_data_source_block           fjr_sqd
_cod_original_cell_volume        130738(29)
_cod_original_formula_sum
'C628.50 H496.50 B115.50 Co12 F81 N117 O54 S27'
_cod_database_code               1551392
_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   0.905
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.58426(4) 0.57786(5) 0.42042(3) 0.1905(8) Uani 1 1 d . . . . .
Co2 Co 0.47650(4) 0.86653(4) 0.23826(3) 0.1838(8) Uani 1 1 d . . . . .
Co3 Co 0.22794(6) 0.31353(5) 0.42575(3) 0.2174(10) Uani 1 1 d . . . . .
Co4 Co 0.52760(5) 0.70846(7) 0.59902(4) 0.2361(11) Uani 1 1 d . . . . .
C301 C 0.6152(6) 0.5570(5) 0.3851(4) 0.304(11) Uani 1 1 d D U . . .
H301 H 0.5980 0.5361 0.3874 0.364 Uiso 1 1 calc R U . . .
C302 C 0.6395(7) 0.5604(6) 0.3701(5) 0.365(15) Uani 1 1 d D U . . .
H302 H 0.6379 0.5431 0.3622 0.438 Uiso 1 1 calc R U . . .
C303 C 0.6651(6) 0.5911(7) 0.3684(5) 0.330(12) Uani 1 1 d D U . . .
H303 H 0.6812 0.5957 0.3584 0.396 Uiso 1 1 calc R U . . .
C304 C 0.6673(5) 0.6137(6) 0.3805(3) 0.252(7) Uani 1 1 d D U . . .
C305 C 0.6943(6) 0.6459(6) 0.3797(4) 0.314(12) Uani 1 1 d D U . . .
H305 H 0.7120 0.6504 0.3711 0.376 Uiso 1 1 calc R U . . .
C306 C 0.6944(4) 0.6689(5) 0.3907(3) 0.274(8) Uani 1 1 d D U . . .
H306 H 0.7125 0.6897 0.3898 0.328 Uiso 1 1 calc R U . . .
C307 C 0.6683(4) 0.6641(5) 0.4044(3) 0.224(6) Uani 1 1 d D U . . .
C308 C 0.6660(4) 0.6870(5) 0.4173(4) 0.269(9) Uani 1 1 d D U . . .
H308 H 0.6826 0.7086 0.4174 0.323 Uiso 1 1 calc R U . . .
C309 C 0.6406(4) 0.6776(4) 0.4293(3) 0.241(7) Uani 1 1 d D U . . .
H309 H 0.6391 0.6929 0.4378 0.289 Uiso 1 1 calc R U . . .
C310 C 0.6153(4) 0.6452(4) 0.4298(3) 0.202(5) Uani 1 1 d D U . . .
C311 C 0.6431(4) 0.6315(4) 0.4059(2) 0.195(5) Uani 1 1 d D U . . .
C312 C 0.6409(5) 0.6057(5) 0.3938(3) 0.219(6) Uani 1 1 d D U . . .
C313 C 0.5863(4) 0.6322(4) 0.4410(2) 0.188(5) Uani 1 1 d D U . . .
H313 H 0.5817 0.6455 0.4495 0.225 Uiso 1 1 calc R U . . .
C314 C 0.5353(3) 0.5911(4) 0.4487(2) 0.195(5) Uani 1 1 d D U . . .
C315 C 0.5195(4) 0.5603(4) 0.4579(2) 0.204(5) Uani 1 1 d D U . . .
H315 H 0.5294 0.5477 0.4587 0.245 Uiso 1 1 calc R U . . .
C316 C 0.4901(3) 0.5499(3) 0.4655(2) 0.194(5) Uani 1 1 d D U . . .
H316 H 0.4793 0.5295 0.4719 0.233 Uiso 1 1 calc R U . . .
C317 C 0.4754(3) 0.5672(4) 0.4644(2) 0.196(5) Uani 1 1 d D U . . .
C318 C 0.4900(4) 0.5964(4) 0.4542(2) 0.189(5) Uani 1 1 d D U . . .
H318 H 0.4791 0.6080 0.4530 0.226 Uiso 1 1 calc R U . . .
C319 C 0.5193(3) 0.6084(3) 0.44608(19) 0.178(4) Uani 1 1 d D U . . .
H319 H 0.5290 0.6281 0.4388 0.214 Uiso 1 1 calc R U . . .
C321 C 0.1572(5) 0.2545(4) 0.4308(3) 0.273(9) Uani 1 1 d D U . . .
H321 H 0.1569 0.2610 0.4447 0.327 Uiso 1 1 calc R U . . .
C322 C 0.1293(5) 0.2246(5) 0.4213(4) 0.289(9) Uani 1 1 d D U . . .
H322 H 0.1112 0.2117 0.4296 0.347 Uiso 1 1 calc R U . . .
C323 C 0.1298(6) 0.2164(6) 0.4019(4) 0.311(11) Uani 1 1 d D U . . .
H323 H 0.1121 0.1977 0.3964 0.374 Uiso 1 1 calc R U . . .
C324 C 0.1564(6) 0.2349(5) 0.3889(3) 0.282(9) Uani 1 1 d D U . . .
C325 C 0.1572(6) 0.2277(6) 0.3681(4) 0.337(12) Uani 1 1 d D U . . .
H325 H 0.1388 0.2111 0.3615 0.404 Uiso 1 1 calc R U . . .
C326 C 0.1859(8) 0.2455(7) 0.3570(4) 0.412(19) Uani 1 1 d D U . . .
H326 H 0.1885 0.2382 0.3438 0.495 Uiso 1 1 calc R U . . .
C327 C 0.2112(7) 0.2745(7) 0.3656(4) 0.391(17) Uani 1 1 d D U . . .
C328 C 0.2372(6) 0.2968(6) 0.3533(4) 0.372(13) Uani 1 1 d D U . . .
H328 H 0.2394 0.2935 0.3390 0.447 Uiso 1 1 calc R U . . .
C329 C 0.2590(5) 0.3236(5) 0.3638(3) 0.350(12) Uani 1 1 d D U . . .
H329 H 0.2767 0.3396 0.3563 0.420 Uiso 1 1 calc R U . . .
C330 C 0.2561(4) 0.3277(5) 0.3836(3) 0.257(7) Uani 1 1 d D U . . .
C331 C 0.2090(6) 0.2821(6) 0.3869(4) 0.309(10) Uani 1 1 d D U . . .
C332 C 0.1819(5) 0.2631(5) 0.3987(3) 0.256(7) Uani 1 1 d D U . . .
C333 C 0.2775(5) 0.3567(5) 0.3965(3) 0.281(9) Uani 1 1 d D U . . .
H333 H 0.2943 0.3762 0.3912 0.337 Uiso 1 1 calc R U . . .
C334 C 0.2906(4) 0.3834(4) 0.4282(2) 0.217(6) Uani 1 1 d D U . . .
C335 C 0.3019(3) 0.4134(4) 0.4192(2) 0.203(5) Uani 1 1 d D U . . .
H335 H 0.2988 0.4156 0.4048 0.243 Uiso 1 1 calc R U . . .
C336 C 0.3177(3) 0.4398(4) 0.4320(2) 0.227(6) Uani 1 1 d D U . . .
H336 H 0.3261 0.4604 0.4261 0.272 Uiso 1 1 calc R U . . .
C337 C 0.3219(3) 0.4373(4) 0.4535(2) 0.188(5) Uani 1 1 d D U . . .
C338 C 0.3114(3) 0.4073(4) 0.4612(2) 0.195(5) Uani 1 1 d D U . . .
H338 H 0.3150 0.4048 0.4755 0.234 Uiso 1 1 calc R U . . .
C339 C 0.2958(3) 0.3808(3) 0.4488(2) 0.192(5) Uani 1 1 d D U . . .
H339 H 0.2884 0.3604 0.4547 0.231 Uiso 1 1 calc R U . . .
C341 C 0.1660(7) 0.4831(5) 0.6453(4) 0.358(12) Uani 1 1 d D U . . .
H341 H 0.1875 0.4897 0.6484 0.430 Uiso 1 1 calc R U . . .
C342 C 0.1410(7) 0.4795(4) 0.6610(4) 0.338(11) Uani 1 1 d D U . . .
H342 H 0.1470 0.4838 0.6753 0.405 Uiso 1 1 calc R U . . .
C343 C 0.1101(8) 0.4703(5) 0.6558(5) 0.399(15) Uani 1 1 d D U . . .
H343 H 0.0959 0.4693 0.6663 0.479 Uiso 1 1 calc R U . . .
C344 C 0.0997(7) 0.4628(7) 0.6361(5) 0.372(14) Uani 1 1 d D U . . .
C345 C 0.0729(7) 0.4571(8) 0.6303(5) 0.375(13) Uani 1 1 d D U . . .
H345 H 0.0597 0.4592 0.6404 0.450 Uiso 1 1 calc R U . . .
C346 C 0.0604(6) 0.4477(7) 0.6098(5) 0.416(14) Uani 1 1 d D U . . .
H346 H 0.0386 0.4397 0.6065 0.499 Uiso 1 1 calc R U . . .
C347 C 0.0851(6) 0.4518(7) 0.5935(4) 0.325(11) Uani 1 1 d D U . . .
C348 C 0.0776(5) 0.4459(7) 0.5729(4) 0.370(14) Uani 1 1 d D U . . .
H348 H 0.0567 0.4386 0.5677 0.444 Uiso 1 1 calc R U . . .
C349 C 0.1016(5) 0.4511(6) 0.5604(4) 0.329(11) Uani 1 1 d D U . . .
H349 H 0.0984 0.4500 0.5458 0.395 Uiso 1 1 calc R U . . .
C350 C 0.1298(5) 0.4577(6) 0.5678(3) 0.288(10) Uani 1 1 d D U . . .
C351 C 0.1133(6) 0.4606(6) 0.6003(4) 0.298(8) Uani 1 1 d D U . . .
C352 C 0.1234(6) 0.4638(7) 0.6205(4) 0.328(11) Uani 1 1 d D U . . .
C353 C 0.1581(4) 0.4615(5) 0.5566(3) 0.262(8) Uani 1 1 d D U . . .
H353 H 0.1571 0.4592 0.5418 0.314 Uiso 1 1 calc R U . . .
C354 C 0.2119(3) 0.4754(3) 0.5548(2) 0.180(4) Uani 1 1 d D U . . .
C355 C 0.2312(4) 0.4644(3) 0.5612(2) 0.206(5) Uani 1 1 d D U . . .
H355 H 0.2245 0.4500 0.5725 0.247 Uiso 1 1 calc R U . . .
C356 C 0.2603(4) 0.4733(4) 0.5519(3) 0.215(6) Uani 1 1 d D U . . .
H356 H 0.2732 0.4651 0.5570 0.258 Uiso 1 1 calc R U . . .
C357 C 0.2703(4) 0.4942(3) 0.5351(2) 0.184(4) Uani 1 1 d D U . . .
C358 C 0.2499(4) 0.5048(3) 0.5284(2) 0.196(5) Uani 1 1 d D U . . .
H358 H 0.2562 0.5189 0.5169 0.235 Uiso 1 1 calc R U . . .
C359 C 0.2210(3) 0.4960(3) 0.5377(2) 0.197(5) Uani 1 1 d D U . . .
H359 H 0.2076 0.5037 0.5326 0.236 Uiso 1 1 calc R U . . .
C361 C 0.5999(6) 0.7406(6) 0.6037(4) 0.339(11) Uani 1 1 d D U . . .
H361 H 0.5994 0.7227 0.5973 0.406 Uiso 1 1 calc R U . . .
C362 C 0.6305(6) 0.7692(7) 0.6117(3) 0.346(11) Uani 1 1 d D U . . .
H362 H 0.6502 0.7697 0.6098 0.415 Uiso 1 1 calc R U . . .
C363 C 0.6302(6) 0.7922(6) 0.6206(3) 0.349(12) Uani 1 1 d D U . . .
H363 H 0.6498 0.8098 0.6251 0.418 Uiso 1 1 calc R U . . .
C364 C 0.6032(7) 0.7925(6) 0.6240(3) 0.344(11) Uani 1 1 d D U . . .
C365 C 0.6029(7) 0.8167(6) 0.6308(3) 0.378(12) Uani 1 1 d D U . . .
H365 H 0.6227 0.8342 0.6351 0.453 Uiso 1 1 calc R U . . .
C366 C 0.5739(6) 0.8202(6) 0.6329(4) 0.399(12) Uani 1 1 d D U . . .
H366 H 0.5740 0.8386 0.6382 0.479 Uiso 1 1 calc R U . . .
C367 C 0.5439(6) 0.7898(6) 0.6251(3) 0.381(12) Uani 1 1 d D U . . .
C368 C 0.5155(6) 0.7936(5) 0.6261(3) 0.404(13) Uani 1 1 d D U . . .
H368 H 0.5148 0.8117 0.6311 0.484 Uiso 1 1 calc R U . . .
C369 C 0.4876(5) 0.7632(5) 0.6176(3) 0.360(11) Uani 1 1 d D U . . .
H369 H 0.4668 0.7604 0.6169 0.432 Uiso 1 1 calc R U . . .
C370 C 0.4942(6) 0.7394(5) 0.6108(3) 0.296(10) Uani 1 1 d D U . . .
C371 C 0.5470(6) 0.7663(6) 0.6197(4) 0.346(11) Uani 1 1 d D U . . .
C372 C 0.5740(6) 0.7648(6) 0.6166(3) 0.305(10) Uani 1 1 d D U . . .
C373 C 0.4674(4) 0.7086(5) 0.6008(3) 0.261(9) Uani 1 1 d D U . . .
H373 H 0.4459 0.7039 0.5998 0.313 Uiso 1 1 calc R U . . .
C374 C 0.4581(4) 0.6656(4) 0.5799(2) 0.203(5) Uani 1 1 d D U . . .
C375 C 0.4598(4) 0.6379(4) 0.5809(3) 0.229(6) Uani 1 1 d D U . . .
H375 H 0.4722 0.6352 0.5913 0.275 Uiso 1 1 calc R U . . .
C376 C 0.4432(4) 0.6146(4) 0.5665(3) 0.228(6) Uani 1 1 d D U . . .
H376 H 0.4443 0.5957 0.5670 0.274 Uiso 1 1 calc R U . . .
C377 C 0.4246(3) 0.6178(4) 0.5511(2) 0.193(5) Uani 1 1 d D U . . .
C378 C 0.4229(3) 0.6446(4) 0.5513(2) 0.202(5) Uani 1 1 d D U . . .
H378 H 0.4099 0.6470 0.5411 0.243 Uiso 1 1 calc R U . . .
C379 C 0.4388(3) 0.6684(3) 0.5653(2) 0.201(5) Uani 1 1 d D U . . .
H379 H 0.4367 0.6869 0.5651 0.242 Uiso 1 1 calc R U . . .
N301 N 0.6150(4) 0.5785(4) 0.3951(3) 0.235(6) Uani 1 1 d D U . . .
N302 N 0.6174(3) 0.6229(3) 0.4187(2) 0.200(4) Uani 1 1 d D U . . .
N303 N 0.5673(3) 0.6039(3) 0.43964(17) 0.191(4) Uani 1 1 d D U . . .
N321 N 0.1819(4) 0.2708(3) 0.4182(2) 0.231(5) Uani 1 1 d D U . . .
N322 N 0.2341(4) 0.3094(4) 0.3962(2) 0.276(6) Uani 1 1 d D U . . .
N323 N 0.2699(3) 0.3509(3) 0.4147(2) 0.236(5) Uani 1 1 d D U . . .
N341 N 0.1523(5) 0.4754(5) 0.6261(3) 0.302(8) Uani 1 1 d D U . . .
N342 N 0.1385(3) 0.4626(4) 0.5872(3) 0.255(6) Uani 1 1 d D U . . .
N343 N 0.1836(3) 0.4676(2) 0.56572(16) 0.183(4) Uani 1 1 d D U . . .
N361 N 0.5741(5) 0.7429(5) 0.6064(3) 0.311(9) Uani 1 1 d D U . . .
N362 N 0.5218(4) 0.7387(5) 0.6096(2) 0.303(8) Uani 1 1 d D U . . .
N363 N 0.4768(3) 0.6906(3) 0.5940(2) 0.234(6) Uani 1 1 d D U . . .
C401 C 0.4441(3) 0.5565(3) 0.4750(2) 0.186(4) Uani 1 1 d D U . . .
C402 C 0.4178(4) 0.5281(3) 0.4674(2) 0.175(4) Uani 1 1 d D U . . .
C403 C 0.4168(4) 0.5099(4) 0.4501(2) 0.209(5) Uani 1 1 d D U . . .
H403 H 0.4344 0.5145 0.4414 0.250 Uiso 1 1 calc R U . . .
C404 C 0.3874(4) 0.4853(4) 0.4475(2) 0.206(5) Uani 1 1 d D U . . .
H404 H 0.3805 0.4697 0.4368 0.247 Uiso 1 1 calc R U . . .
C405 C 0.3685(4) 0.4870(3) 0.4637(2) 0.178(4) Uani 1 1 d D U . . .
C406 C 0.3375(3) 0.4658(3) 0.4679(2) 0.177(4) Uani 1 1 d D U . . .
C407 C 0.3180(3) 0.4676(3) 0.4828(2) 0.173(4) Uani 1 1 d D U . . .
C408 C 0.2841(3) 0.4450(4) 0.4858(2) 0.205(5) Uani 1 1 d D U . . .
H408 H 0.2714 0.4259 0.4783 0.246 Uiso 1 1 calc R U . . .
C409 C 0.2745(3) 0.4567(3) 0.5013(2) 0.187(5) Uani 1 1 d D U . . .
H409 H 0.2535 0.4476 0.5065 0.225 Uiso 1 1 calc R U . . .
C410 C 0.3014(3) 0.4853(3) 0.5087(2) 0.171(4) Uani 1 1 d D U . . .
C411 C 0.3015(3) 0.5036(3) 0.5248(2) 0.177(4) Uani 1 1 d D U . . .
C412 C 0.3265(4) 0.5314(4) 0.5332(2) 0.177(4) Uani 1 1 d D U . . .
C413 C 0.3265(4) 0.5489(4) 0.5506(2) 0.208(5) Uani 1 1 d D U . . .
H413 H 0.3084 0.5448 0.5587 0.250 Uiso 1 1 calc R U . . .
C414 C 0.3572(4) 0.5731(4) 0.5539(2) 0.205(5) Uani 1 1 d D U . . .
H414 H 0.3644 0.5881 0.5649 0.246 Uiso 1 1 calc R U . . .
C415 C 0.3765(4) 0.5713(4) 0.5376(2) 0.186(5) Uani 1 1 d D U . . .
C416 C 0.4082(4) 0.5921(3) 0.5348(2) 0.183(4) Uani 1 1 d D U . . .
C417 C 0.4281(4) 0.5910(3) 0.5199(2) 0.174(4) Uani 1 1 d D U . . .
C418 C 0.4612(4) 0.6100(3) 0.5182(2) 0.193(5) Uani 1 1 d D U . . .
H418 H 0.4743 0.6266 0.5276 0.231 Uiso 1 1 calc R U . . .
C419 C 0.4720(3) 0.6015(3) 0.5013(2) 0.190(5) Uani 1 1 d D U . . .
H419 H 0.4932 0.6110 0.4961 0.228 Uiso 1 1 calc R U . . .
C420 C 0.4425(3) 0.5736(3) 0.4928(2) 0.167(4) Uani 1 1 d D U . . .
N401 N 0.3875(3) 0.5142(2) 0.47574(16) 0.171(3) Uani 1 1 d D U . . .
H401 H 0.3813 0.5210 0.4865 0.205 Uiso 0.5 1 calc R U P A 1
N402 N 0.3278(2) 0.4914(2) 0.49742(17) 0.168(3) Uani 1 1 d D U . B 1
H402 H 0.3473 0.5075 0.4992 0.202 Uiso 0.5 1 calc R U P B 2
N403 N 0.3579(3) 0.5466(3) 0.52521(18) 0.183(3) Uani 1 1 d D U . . .
H40A H 0.3642 0.5408 0.5140 0.219 Uiso 0.5 1 calc R U P C 1
N404 N 0.4176(2) 0.5686(2) 0.50375(18) 0.172(3) Uani 1 1 d D U . D 1
H40B H 0.3978 0.5537 0.5014 0.207 Uiso 0.5 1 calc R U P D 2
C101 C 0.4636(4) 0.8784(4) 0.1924(3) 0.213(6) Uani 1 1 d D U . . .
H101 H 0.4671 0.8614 0.1889 0.256 Uiso 1 1 calc R U . . .
C102 C 0.4561(4) 0.8934(5) 0.1753(3) 0.259(7) Uani 1 1 d D U . . .
H102 H 0.4558 0.8873 0.1611 0.311 Uiso 1 1 calc R U . . .
C103 C 0.4495(6) 0.9173(6) 0.1811(3) 0.266(9) Uani 1 1 d D U . . .
H103 H 0.4450 0.9286 0.1708 0.320 Uiso 1 1 calc R U . . .
C104 C 0.4496(4) 0.9239(5) 0.2007(3) 0.232(6) Uani 1 1 d D U . . .
C105 C 0.4429(6) 0.9487(5) 0.2070(4) 0.268(9) Uani 1 1 d D U . . .
H105 H 0.4377 0.9597 0.1970 0.321 Uiso 1 1 calc R U . . .
C106 C 0.4443(6) 0.9557(5) 0.2268(4) 0.268(9) Uani 1 1 d D U . . .
H106 H 0.4393 0.9716 0.2306 0.321 Uiso 1 1 calc R U . . .
C107 C 0.4529(4) 0.9409(4) 0.2436(3) 0.240(7) Uani 1 1 d D U . . .
C108 C 0.4543(6) 0.9461(5) 0.2659(4) 0.295(10) Uani 1 1 d D U . . .
H108 H 0.4504 0.9619 0.2715 0.354 Uiso 1 1 calc R U . . .
C109 C 0.4610(5) 0.9285(4) 0.2783(3) 0.265(8) Uani 1 1 d D U . . .
H109 H 0.4607 0.9312 0.2929 0.318 Uiso 1 1 calc R U . . .
C110 C 0.4686(4) 0.9056(4) 0.2703(3) 0.214(6) Uani 1 1 d D U . . .
C111 C 0.4588(3) 0.9162(3) 0.2362(3) 0.201(5) Uani 1 1 d D U . . .
C112 C 0.4585(4) 0.9075(4) 0.2148(3) 0.206(6) Uani 1 1 d D U . . .
C113 C 0.4765(4) 0.8855(4) 0.2815(2) 0.213(6) Uani 1 1 d D U . . .
H113 H 0.4771 0.8862 0.2963 0.255 Uiso 1 1 calc R U . . .
C114 C 0.4870(3) 0.8435(3) 0.2834(2) 0.172(4) Uani 1 1 d D U . . .
C115 C 0.5098(3) 0.8363(3) 0.2760(2) 0.187(5) Uani 1 1 d D U . . .
H115 H 0.5220 0.8464 0.2639 0.224 Uiso 1 1 calc R U . . .
C116 C 0.5140(3) 0.8147(3) 0.2865(2) 0.196(5) Uani 1 1 d D U . . .
H116 H 0.5296 0.8099 0.2816 0.236 Uiso 1 1 calc R U . . .
C117 C 0.4974(3) 0.7998(3) 0.3033(2) 0.164(4) Uani 1 1 d D U . . .
C118 C 0.4743(3) 0.8067(3) 0.3105(2) 0.191(5) Uani 1 1 d D U . . .
H118 H 0.4625 0.7963 0.3226 0.229 Uiso 1 1 calc R U . . .
C119 C 0.4682(3) 0.8276(3) 0.3008(2) 0.186(5) Uani 1 1 d D U . . .
H119 H 0.4519 0.8315 0.3055 0.224 Uiso 1 1 calc R U . . .
C121 C 0.3737(5) 0.4516(5) 0.2335(3) 0.252(7) Uani 1 1 d D U . . .
H121 H 0.3931 0.4572 0.2405 0.302 Uiso 1 1 calc R U . . .
C122 C 0.3517(6) 0.4179(5) 0.2250(4) 0.290(10) Uani 1 1 d D U . . .
H122 H 0.3583 0.4026 0.2265 0.348 Uiso 1 1 calc R U . . .
C123 C 0.3241(6) 0.4089(6) 0.2158(4) 0.286(10) Uani 1 1 d D U . . .
H123 H 0.3101 0.3873 0.2121 0.343 Uiso 1 1 calc R U . . .
C124 C 0.3163(5) 0.4328(5) 0.2118(3) 0.248(7) Uani 1 1 d D U . . .
C125 C 0.2879(6) 0.4253(6) 0.2022(4) 0.287(9) Uani 1 1 d D U . . .
H125 H 0.2748 0.4047 0.1964 0.344 Uiso 1 1 calc R U . . .
C126 C 0.2788(5) 0.4490(5) 0.2010(3) 0.278(8) Uani 1 1 d D U . . .
H126 H 0.2586 0.4437 0.1953 0.334 Uiso 1 1 calc R U . . .
C127 C 0.2992(4) 0.4804(5) 0.2083(2) 0.214(6) Uani 1 1 d D U . . .
C128 C 0.2924(5) 0.5057(5) 0.2069(3) 0.263(8) Uani 1 1 d D U . . .
H128 H 0.2736 0.5027 0.2002 0.315 Uiso 1 1 calc R U . . .
C129 C 0.3136(4) 0.5344(4) 0.2155(2) 0.219(6) Uani 1 1 d D U . . .
H129 H 0.3090 0.5513 0.2156 0.263 Uiso 1 1 calc R U . . .
C130 C 0.3408(4) 0.5386(4) 0.2240(3) 0.202(5) Uani 1 1 d D U . . .
C131 C 0.3285(4) 0.4870(5) 0.2176(3) 0.210(5) Uani 1 1 d D U . . .
C132 C 0.3374(4) 0.4641(4) 0.2205(3) 0.202(5) Uani 1 1 d D U . . .
C133 C 0.3653(3) 0.5683(4) 0.2346(2) 0.187(5) Uani 1 1 d D U . . .
H133 H 0.3645 0.5874 0.2348 0.224 Uiso 1 1 calc R U . . .
C134 C 0.4082(3) 0.5933(3) 0.2579(2) 0.169(4) Uani 1 1 d D U . . .
C135 C 0.4410(3) 0.6039(3) 0.2583(2) 0.188(5) Uani 1 1 d D U . . .
H135 H 0.4499 0.5947 0.2494 0.226 Uiso 1 1 calc R U . . .
C136 C 0.4597(3) 0.6281(3) 0.2718(2) 0.183(4) Uani 1 1 d D U . . .
H136 H 0.4821 0.6366 0.2716 0.219 Uiso 1 1 calc R U . . .
C137 C 0.4467(3) 0.6402(3) 0.2857(2) 0.159(4) Uani 1 1 d D U . . .
C138 C 0.4148(3) 0.6286(3) 0.2848(2) 0.176(4) Uani 1 1 d D U . . .
H138 H 0.4058 0.6373 0.2941 0.211 Uiso 1 1 calc R U . . .
C139 C 0.3948(3) 0.6053(3) 0.2715(2) 0.174(4) Uani 1 1 d D U . . .
H139 H 0.3726 0.5977 0.2715 0.209 Uiso 1 1 calc R U . . .
C141 C 0.6377(4) 0.5833(5) 0.4506(3) 0.256(7) Uani 1 1 d D U . . .
H141 H 0.6499 0.6051 0.4468 0.307 Uiso 1 1 calc R U . . .
C142 C 0.6488(5) 0.5671(6) 0.4659(3) 0.310(10) Uani 1 1 d D U . . .
H142 H 0.6692 0.5793 0.4722 0.372 Uiso 1 1 calc R U . . .
C143 C 0.6307(6) 0.5356(6) 0.4709(3) 0.316(11) Uani 1 1 d D U . . .
H143 H 0.6386 0.5258 0.4801 0.379 Uiso 1 1 calc R U . . .
C144 C 0.6017(7) 0.5189(6) 0.4627(4) 0.316(12) Uani 1 1 d D U . . .
C145 C 0.5849(6) 0.4897(7) 0.4663(4) 0.355(14) Uani 1 1 d D U . . .
H145 H 0.5934 0.4801 0.4752 0.426 Uiso 1 1 calc R U . . .
C146 C 0.5541(6) 0.4701(5) 0.4580(4) 0.326(11) Uani 1 1 d D U . . .
H146 H 0.5414 0.4485 0.4622 0.391 Uiso 1 1 calc R U . . .
C147 C 0.5421(6) 0.4851(6) 0.4422(4) 0.287(10) Uani 1 1 d D U . . .
C148 C 0.5142(5) 0.4686(5) 0.4317(4) 0.295(10) Uani 1 1 d D U . . .
H148 H 0.5015 0.4461 0.4329 0.354 Uiso 1 1 calc R U . . .
C149 C 0.5051(5) 0.4855(4) 0.4194(3) 0.282(9) Uani 1 1 d D U . . .
H149 H 0.4843 0.4755 0.4135 0.338 Uiso 1 1 calc R U . . .
C150 C 0.5254(4) 0.5160(4) 0.4156(3) 0.212(6) Uani 1 1 d D U . . .
C151 C 0.5615(5) 0.5147(5) 0.4386(3) 0.244(7) Uani 1 1 d D U . . .
C152 C 0.5911(5) 0.5335(5) 0.4470(3) 0.225(6) Uani 1 1 d D U . . .
C153 C 0.5210(3) 0.5384(4) 0.4019(2) 0.200(5) Uani 1 1 d D U . . .
H153 H 0.5024 0.5309 0.3937 0.240 Uiso 1 1 calc R U . . .
C154 C 0.5390(4) 0.5912(3) 0.3914(2) 0.182(5) Uani 1 1 d D U . . .
C155 C 0.5116(4) 0.5916(4) 0.3932(2) 0.208(5) Uani 1 1 d D U . . .
H155 H 0.4945 0.5754 0.4011 0.250 Uiso 1 1 calc R U . . .
C156 C 0.5077(4) 0.6156(4) 0.3838(2) 0.202(5) Uani 1 1 d D U . . .
H156 H 0.4882 0.6156 0.3854 0.243 Uiso 1 1 calc R U . . .
C157 C 0.5321(4) 0.6390(4) 0.3722(2) 0.188(5) Uani 1 1 d D U . . .
C158 C 0.5598(4) 0.6378(3) 0.3703(2) 0.198(5) Uani 1 1 d D U . . .
H158 H 0.5765 0.6533 0.3619 0.237 Uiso 1 1 calc R U . . .
C159 C 0.5643(4) 0.6154(4) 0.3799(2) 0.200(5) Uani 1 1 d D U . . .
H159 H 0.5841 0.6160 0.3789 0.240 Uiso 1 1 calc R U . . .
C161 C 0.7323(7) 0.9879(6) 0.4272(3) 0.329(12) Uani 1 1 d D U . . .
H161 H 0.7280 0.9879 0.4128 0.395 Uiso 1 1 calc R U . . .
C162 C 0.7567(7) 1.0185(6) 0.4382(5) 0.373(13) Uani 1 1 d D U . . .
H162 H 0.7665 1.0381 0.4308 0.447 Uiso 1 1 calc R U . . .
C163 C 0.7641(7) 1.0180(6) 0.4573(4) 0.356(13) Uani 1 1 d D U . . .
H163 H 0.7802 1.0366 0.4640 0.427 Uiso 1 1 calc R U . . .
C164 C 0.7484(6) 0.9907(6) 0.4675(4) 0.316(12) Uani 1 1 d D U . . .
C165 C 0.7535(7) 0.9899(6) 0.4868(4) 0.354(13) Uani 1 1 d D U . . .
H165 H 0.7666 1.0098 0.4934 0.425 Uiso 1 1 calc R U . . .
C166 C 0.7411(5) 0.9610(5) 0.5003(3) 0.274(7) Uani 1 1 d D U . . .
H166 H 0.7471 0.9607 0.5143 0.329 Uiso 1 1 calc R U . . .
C167 C 0.7172(4) 0.9319(5) 0.4879(3) 0.237(6) Uani 1 1 d D U . . .
C168 C 0.7006(5) 0.9029(5) 0.5007(3) 0.273(8) Uani 1 1 d D U . . .
H168 H 0.7046 0.9013 0.5150 0.327 Uiso 1 1 calc R U . . .
C169 C 0.6768(5) 0.8765(4) 0.4877(2) 0.252(7) Uani 1 1 d D U . . .
H169 H 0.6637 0.8559 0.4935 0.302 Uiso 1 1 calc R U . . .
C170 C 0.6740(4) 0.8826(5) 0.4669(3) 0.210(5) Uani 1 1 d D U . . .
C171 C 0.7123(4) 0.9356(5) 0.4691(3) 0.210(5) Uani 1 1 d D U . . .
C172 C 0.7254(5) 0.9625(6) 0.4569(4) 0.252(8) Uani 1 1 d D U . . .
C173 C 0.6515(3) 0.8563(4) 0.4516(3) 0.208(5) Uani 1 1 d D U . . .
H173 H 0.6381 0.8350 0.4560 0.250 Uiso 1 1 calc R U . . .
C174 C 0.6300(4) 0.8422(4) 0.4184(3) 0.190(5) Uani 1 1 d D U . . .
C175 C 0.6384(4) 0.8428(4) 0.3975(3) 0.222(6) Uani 1 1 d D U . . .
H175 H 0.6591 0.8584 0.3931 0.266 Uiso 1 1 calc R U . . .
C176 C 0.6179(4) 0.8219(4) 0.3834(3) 0.230(7) Uani 1 1 d D U . . .
H176 H 0.6245 0.8223 0.3694 0.276 Uiso 1 1 calc R U . . .
C177 C 0.5867(4) 0.7993(4) 0.3896(3) 0.189(5) Uani 1 1 d D U . . .
C178 C 0.5782(4) 0.8009(3) 0.4093(3) 0.200(5) Uani 1 1 d D U . . .
H178 H 0.5567 0.7873 0.4134 0.240 Uiso 1 1 calc R U . . .
C179 C 0.5992(4) 0.8214(3) 0.4235(2) 0.194(5) Uani 1 1 d D U . . .
H179 H 0.5922 0.8212 0.4374 0.233 Uiso 1 1 calc R U . . .
N101 N 0.4657(4) 0.8857(4) 0.2105(2) 0.210(5) Uani 1 1 d D U . . .
N102 N 0.4669(3) 0.9000(3) 0.2501(2) 0.193(4) Uani 1 1 d D U . . .
N103 N 0.4826(3) 0.8670(3) 0.27211(16) 0.188(4) Uani 1 1 d D U . . .
N121 N 0.3638(3) 0.4721(3) 0.2304(2) 0.222(5) Uani 1 1 d D U . . .
N122 N 0.3484(3) 0.5172(3) 0.22559(17) 0.189(4) Uani 1 1 d D U . . .
N123 N 0.3862(3) 0.5658(2) 0.24288(17) 0.178(3) Uani 1 1 d D U . . .
N141 N 0.6089(4) 0.5633(4) 0.4430(2) 0.229(5) Uani 1 1 d D U . . .
N142 N 0.5534(3) 0.5327(3) 0.4245(2) 0.211(4) Uani 1 1 d D U . . .
N143 N 0.5417(3) 0.5665(3) 0.40147(17) 0.188(4) Uani 1 1 d D U . . .
N161 N 0.7177(4) 0.9621(4) 0.4381(3) 0.265(7) Uani 1 1 d D U . . .
N162 N 0.6902(3) 0.9099(3) 0.45605(19) 0.207(4) Uani 1 1 d D U . . .
N163 N 0.6521(3) 0.8650(3) 0.4329(2) 0.200(4) Uani 1 1 d D U . . .
C201 C 0.5023(3) 0.7753(3) 0.3144(2) 0.176(4) Uani 1 1 d D U . . .
C202 C 0.4867(3) 0.7450(3) 0.3051(2) 0.170(4) Uani 1 1 d D U . . .
C203 C 0.4684(3) 0.7355(4) 0.2867(2) 0.179(4) Uani 1 1 d D U . . .
H203 H 0.4630 0.7484 0.2784 0.215 Uiso 1 1 calc R U . . .
C204 C 0.4596(3) 0.7048(3) 0.2829(2) 0.175(4) Uani 1 1 d D U . . .
H204 H 0.4480 0.6925 0.2712 0.209 Uiso 1 1 calc R U . . .
C205 C 0.4712(3) 0.6942(3) 0.2998(2) 0.152(3) Uani 1 1 d D U . . .
C206 C 0.4670(3) 0.6643(3) 0.3020(2) 0.162(4) Uani 1 1 d D U . . .
C207 C 0.4791(3) 0.6533(3) 0.3174(2) 0.167(4) Uani 1 1 d D U . . .
C208 C 0.4733(3) 0.6212(3) 0.3207(2) 0.190(4) Uani 1 1 d D U . . .
H208 H 0.4599 0.6033 0.3123 0.228 Uiso 1 1 calc R U . . .
C209 C 0.4896(3) 0.6209(3) 0.3372(2) 0.181(4) Uani 1 1 d D U . . .
H209 H 0.4902 0.6030 0.3427 0.217 Uiso 1 1 calc R U . . .
C210 C 0.5061(3) 0.6528(3) 0.3451(2) 0.172(4) Uani 1 1 d D U . . .
C211 C 0.5271(3) 0.6633(4) 0.3614(2) 0.177(4) Uani 1 1 d D U . . .
C212 C 0.5442(3) 0.6937(4) 0.3703(2) 0.190(5) Uani 1 1 d D U . . .
C213 C 0.5638(4) 0.7039(4) 0.3880(2) 0.221(6) Uani 1 1 d D U . . .
H213 H 0.5684 0.6907 0.3966 0.265 Uiso 1 1 calc R U . . .
C214 C 0.5755(4) 0.7356(4) 0.3912(2) 0.214(6) Uani 1 1 d D U . . .
H214 H 0.5900 0.7486 0.4016 0.257 Uiso 1 1 calc R U . . .
C215 C 0.5611(3) 0.7454(4) 0.3753(2) 0.181(4) Uani 1 1 d D U . . .
C216 C 0.5644(3) 0.7749(4) 0.3739(2) 0.182(4) Uani 1 1 d D U . . .
C217 C 0.5508(3) 0.7854(4) 0.3593(2) 0.176(4) Uani 1 1 d D U . . .
C218 C 0.5544(3) 0.8157(3) 0.3571(2) 0.198(5) Uani 1 1 d D U . . .
H218 H 0.5676 0.8333 0.3658 0.237 Uiso 1 1 calc R U . . .
C219 C 0.5368(3) 0.8171(3) 0.3410(3) 0.211(5) Uani 1 1 d D U . . .
H219 H 0.5343 0.8344 0.3364 0.253 Uiso 1 1 calc R U . . .
C220 C 0.5224(3) 0.7839(4) 0.3323(2) 0.189(4) Uani 1 1 d D U . . .
N201 N 0.4882(2) 0.7189(3) 0.31309(14) 0.162(3) Uani 1 1 d D U . . .
H201 H 0.4981 0.7185 0.3245 0.194 Uiso 0.5 1 calc R U P E 1
N202 N 0.4997(2) 0.6718(2) 0.33281(16) 0.172(3) Uani 1 1 d D U . F 1
H202 H 0.5074 0.6924 0.3345 0.206 Uiso 0.5 1 calc R U P F 2
N203 N 0.5421(2) 0.7206(3) 0.36274(16) 0.174(3) Uani 1 1 d D U . . .
H20A H 0.5307 0.7208 0.3521 0.209 Uiso 0.5 1 calc R U P G 1
N204 N 0.5303(2) 0.7664(2) 0.34380(17) 0.164(3) Uani 1 1 d D U . H 1
H20B H 0.5236 0.7460 0.3419 0.197 Uiso 0.5 1 calc R U P H 2
B101 B 0.6134(4) 0.8421(5) 0.5496(3) 0.259(7) Uani 1 1 d D U . . .
H10A H 0.5977 0.8198 0.5406 0.311 Uiso 1 1 calc R U . . .
B102 B 0.6007(4) 0.8679(5) 0.5553(4) 0.328(11) Uani 1 1 d D U . . .
H10B H 0.5764 0.8629 0.5505 0.394 Uiso 1 1 calc R U . . .
B103 B 0.6055(5) 0.8459(5) 0.5754(3) 0.326(10) Uani 1 1 d D U . . .
H10C H 0.5851 0.8270 0.5845 0.392 Uiso 1 1 calc R U . . .
B104 B 0.6377(5) 0.8414(5) 0.5693(3) 0.288(8) Uani 1 1 d D U . . .
H104 H 0.6381 0.8194 0.5739 0.346 Uiso 1 1 calc R U . . .
B105 B 0.6544(4) 0.8631(4) 0.5460(3) 0.254(7) Uani 1 1 d D U . . .
H10D H 0.6672 0.8554 0.5349 0.305 Uiso 1 1 calc R U . . .
B106 B 0.6306(5) 0.8785(5) 0.5361(3) 0.302(8) Uani 1 1 d D U . . .
H10E H 0.6270 0.8808 0.5191 0.362 Uiso 1 1 calc R U . . .
B107 B 0.6177(5) 0.8862(5) 0.5783(4) 0.381(14) Uani 1 1 d D U . . .
H107 H 0.6047 0.8936 0.5893 0.457 Uiso 1 1 calc R U . . .
B108 B 0.6427(5) 0.8712(5) 0.5869(3) 0.354(11) Uani 1 1 d D U . . .
H10F H 0.6479 0.8697 0.6038 0.424 Uiso 1 1 calc R U . . .
B109 B 0.6715(4) 0.8797(5) 0.5684(3) 0.295(9) Uani 1 1 d D U . . .
H10G H 0.6955 0.8833 0.5725 0.354 Uiso 1 1 calc R U . . .
B110 B 0.6664(4) 0.9029(4) 0.5492(3) 0.275(7) Uani 1 1 d D U . . .
H110 H 0.6871 0.9221 0.5405 0.331 Uiso 1 1 calc R U . . .
B111 B 0.6336(4) 0.9078(5) 0.5560(4) 0.340(11) Uani 1 1 d D U . . .
H111 H 0.6321 0.9296 0.5522 0.408 Uiso 1 1 calc R U . . .
B112 B 0.6581(5) 0.9078(5) 0.5751(3) 0.331(11) Uani 1 1 d D U . . .
H112 H 0.6731 0.9302 0.5841 0.397 Uiso 1 1 calc R U . . .
B201 B 0.5661(5) 0.7561(4) 0.4702(3) 0.267(7) Uani 1 1 d D U . . .
H40 H 0.5692 0.7804 0.4683 0.321 Uiso 1 1 calc R U . . .
B202 B 0.5604(4) 0.7394(4) 0.4940(3) 0.261(7) Uani 1 1 d D U . . .
H20H H 0.5598 0.7526 0.5082 0.313 Uiso 1 1 calc R U . . .
B203 B 0.5959(5) 0.7507(5) 0.4810(3) 0.281(8) Uani 1 1 d D U . . .
H20K H 0.6194 0.7707 0.4865 0.338 Uiso 1 1 calc R U . . .
B204 B 0.5876(4) 0.7443(4) 0.4547(3) 0.254(6) Uani 1 1 d D U . . .
H20L H 0.6053 0.7604 0.4428 0.305 Uiso 1 1 calc R U . . .
B205 B 0.5457(4) 0.7263(5) 0.4519(3) 0.269(7) Uani 1 1 d D U . . .
H205 H 0.5349 0.7298 0.4375 0.323 Uiso 1 1 calc R U . . .
B206 B 0.5283(5) 0.7245(5) 0.4762(3) 0.269(7) Uani 1 1 d D U . . .
H206 H 0.5068 0.7271 0.4782 0.322 Uiso 1 1 calc R U . . .
B207 B 0.5762(5) 0.7146(5) 0.4943(3) 0.280(8) Uani 1 1 d D U . . .
H207 H 0.5867 0.7110 0.5089 0.336 Uiso 1 1 calc R U . . .
B208 B 0.5925(5) 0.7166(5) 0.4691(3) 0.263(7) Uani 1 1 d D U . . .
H20C H 0.6133 0.7131 0.4663 0.316 Uiso 1 1 calc R U . . .
B209 B 0.5626(5) 0.7036(4) 0.4508(3) 0.256(7) Uani 1 1 d D U . . .
H20D H 0.5634 0.6923 0.4358 0.307 Uiso 1 1 calc R U . . .
B210 B 0.5270(5) 0.6904(5) 0.4652(3) 0.279(8) Uani 1 1 d D U . . .
H210 H 0.5038 0.6698 0.4599 0.335 Uiso 1 1 calc R U . . .
B211 B 0.5362(5) 0.6966(4) 0.4925(3) 0.262(7) Uani 1 1 d D U . . .
H211 H 0.5201 0.6808 0.5051 0.315 Uiso 1 1 calc R U . . .
B212 B 0.5564(5) 0.6848(5) 0.4767(3) 0.261(7) Uani 1 1 d D U . . .
H212 H 0.5533 0.6605 0.4790 0.313 Uiso 1 1 calc R U . . .
B301 B 0.4505(5) 0.6860(4) 0.2008(3) 0.282(8) Uani 1 1 d D U . . .
H30A H 0.4361 0.6981 0.2026 0.338 Uiso 1 1 calc R U . . .
B302 B 0.4846(5) 0.6993(4) 0.2141(3) 0.267(8) Uani 1 1 d D U . . .
H30B H 0.4930 0.7200 0.2250 0.320 Uiso 1 1 calc R U . . .
B303 B 0.4521(4) 0.6622(4) 0.2208(3) 0.251(6) Uani 1 1 d D U . . .
H30C H 0.4392 0.6575 0.2360 0.301 Uiso 1 1 calc R U . . .
B304 B 0.4316(5) 0.6449(4) 0.1980(3) 0.291(8) Uani 1 1 d D U . . .
H304 H 0.4051 0.6292 0.1982 0.349 Uiso 1 1 calc R U . . .
B305 B 0.4531(6) 0.6706(5) 0.1772(3) 0.327(10) Uani 1 1 d D U . . .
H30D H 0.4405 0.6715 0.1628 0.392 Uiso 1 1 calc R U . . .
B306 B 0.4857(5) 0.7057(4) 0.1868(3) 0.295(9) Uani 1 1 d D U . . .
H30E H 0.4947 0.7296 0.1794 0.354 Uiso 1 1 calc R U . . .
B307 B 0.4906(4) 0.6677(5) 0.2189(3) 0.269(7) Uani 1 1 d D U . . .
H307 H 0.5033 0.6670 0.2333 0.323 Uiso 1 1 calc R U . . .
B308 B 0.4575(5) 0.6330(4) 0.2080(3) 0.270(8) Uani 1 1 d D U . . .
H30F H 0.4483 0.6084 0.2144 0.325 Uiso 1 1 calc R U . . .
B309 B 0.4569(6) 0.6387(4) 0.1818(3) 0.338(12) Uani 1 1 d D U . . .
H30G H 0.4469 0.6183 0.1706 0.406 Uiso 1 1 calc R U . . .
B310 B 0.4910(6) 0.6752(5) 0.1758(3) 0.326(11) Uani 1 1 d D U . . .
H310 H 0.5040 0.6792 0.1607 0.391 Uiso 1 1 calc R U . . .
B311 B 0.5124(5) 0.6928(5) 0.1993(3) 0.292(8) Uani 1 1 d D U . . .
H311 H 0.5389 0.7081 0.2001 0.351 Uiso 1 1 calc R U . . .
B312 B 0.4940(5) 0.6523(5) 0.1959(3) 0.314(9) Uani 1 1 d D U . . .
H312 H 0.5089 0.6408 0.1944 0.377 Uiso 1 1 calc R U . . .
B401 B 0.6060(6) 0.5810(7) 0.5342(4) 0.262(11) Uani 0.5 1 d D U P . .
H40H H 0.6208 0.5759 0.5452 0.314 Uiso 0.5 1 calc R U P . .
B402 B 0.5891(6) 0.6019(7) 0.5425(3) 0.262(12) Uani 0.5 1 d D U P . .
H40J H 0.5922 0.6108 0.5589 0.315 Uiso 0.5 1 calc R U P . .
B403 B 0.5649(6) 0.5612(7) 0.5369(4) 0.266(12) Uani 0.5 1 d D U P . .
H40I H 0.5512 0.5429 0.5491 0.319 Uiso 0.5 1 calc R U P . .
B404 B 0.5821(6) 0.5525(6) 0.5162(4) 0.248(10) Uani 0.5 1 d D U P . .
H40K H 0.5804 0.5286 0.5150 0.298 Uiso 0.5 1 calc R U P . .
B405 B 0.6155(5) 0.5887(7) 0.5082(4) 0.256(12) Uani 0.5 1 d D U P . .
H405 H 0.6365 0.5888 0.5009 0.307 Uiso 0.5 1 calc R U P . .
B406 B 0.6217(5) 0.6196(6) 0.5252(4) 0.247(10) Uani 0.5 1 d D U P . .
H406 H 0.6459 0.6396 0.5296 0.297 Uiso 0.5 1 calc R U P . .
B407 B 0.5542(6) 0.5890(6) 0.5288(4) 0.233(11) Uani 0.5 1 d D U P . .
H407 H 0.5333 0.5892 0.5361 0.279 Uiso 0.5 1 calc R U P . .
B408 B 0.5501(5) 0.5584(5) 0.5114(4) 0.226(10) Uani 0.5 1 d D U P . .
H40C H 0.5266 0.5384 0.5061 0.271 Uiso 0.5 1 calc R U P . .
B409 B 0.5821(5) 0.5745(6) 0.4947(3) 0.211(8) Uani 0.5 1 d D U P . .
H40D H 0.5806 0.5651 0.4786 0.253 Uiso 0.5 1 calc R U P . .
B410 B 0.6043(5) 0.6157(6) 0.5004(3) 0.227(9) Uani 0.5 1 d D U P . .
H410 H 0.6173 0.6340 0.4881 0.272 Uiso 0.5 1 calc R U P . .
B411 B 0.5859(6) 0.6244(6) 0.5214(4) 0.232(9) Uani 0.5 1 d D U P . .
H411 H 0.5863 0.6476 0.5231 0.278 Uiso 0.5 1 calc R U P . .
B412 B 0.5629(5) 0.5968(5) 0.5032(3) 0.202(9) Uani 0.5 1 d D U P . .
H412 H 0.5477 0.6020 0.4927 0.242 Uiso 0.5 1 calc R U P . .
N1 N 0.3148(3) 0.5875(3) 0.2522(2) 0.248(5) Uiso 1 1 d D U . . .
C1A C 0.3030(5) 0.6004(6) 0.2438(5) 0.188(10) Uiso 0.64(3) 1 d D U P I 1
C2A C 0.2893(5) 0.6199(5) 0.2389(5) 0.225(13) Uiso 0.64(3) 1 d D U P I 1
H2AA H 0.3032 0.6367 0.2291 0.338 Uiso 0.64(3) 1 calc R U P I 1
H2AB H 0.2869 0.6295 0.2517 0.338 Uiso 0.64(3) 1 calc R U P I 1
H2AC H 0.2683 0.6067 0.2324 0.338 Uiso 0.64(3) 1 calc R U P I 1
C1B C 0.3071(10) 0.6063(8) 0.2551(9) 0.197(19) Uiso 0.36(3) 1 d D U P I 2
C2B C 0.2902(14) 0.6230(13) 0.2607(12) 0.32(3) Uiso 0.36(3) 1 d D U P I 2
H2BA H 0.3035 0.6457 0.2573 0.480 Uiso 0.36(3) 1 calc R U P I 2
H2BB H 0.2702 0.6141 0.2529 0.480 Uiso 0.36(3) 1 calc R U P I 2
H2BC H 0.2856 0.6206 0.2757 0.480 Uiso 0.36(3) 1 calc R U P I 2
N7 N 0.7158(5) 0.8435(5) 0.4662(3) 0.193(7) Uiso 0.5 1 d D U P . .
C7 C 0.6944(6) 0.8199(6) 0.4618(4) 0.194(9) Uiso 0.5 1 d D U P . .
C8 C 0.6712(9) 0.7882(7) 0.4537(7) 0.326(19) Uiso 0.5 1 d D U P . .
H8A H 0.6499 0.7824 0.4586 0.489 Uiso 0.5 1 calc R U P . .
H8B H 0.6716 0.7886 0.4385 0.489 Uiso 0.5 1 calc R U P . .
H8C H 0.6768 0.7725 0.4588 0.489 Uiso 0.5 1 calc R U P . .
N13 N 0.6231(9) 0.7717(9) 0.5358(6) 0.195(14) Uiso 0.25 1 d D U P . .
C13 C 0.6255(10) 0.7541(10) 0.5473(6) 0.161(14) Uiso 0.25 1 d D U P . .
C14 C 0.6347(10) 0.7346(10) 0.5586(7) 0.179(16) Uiso 0.25 1 d D U P . .
H14C H 0.6281 0.7149 0.5508 0.269 Uiso 0.25 1 calc R U P . .
H14D H 0.6243 0.7294 0.5723 0.269 Uiso 0.25 1 calc R U P . .
H14E H 0.6578 0.7460 0.5604 0.269 Uiso 0.25 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3483 0.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N142 Co1 N302 174.5(6) . .
N142 Co1 N301 104.4(6) . .
N302 Co1 N301 76.9(6) . .
N142 Co1 N303 105.8(5) . .
N302 Co1 N303 74.0(5) . .
N301 Co1 N303 148.7(5) . .
N142 Co1 N141 77.7(6) . .
N302 Co1 N141 97.0(6) . .
N301 Co1 N141 90.9(5) . .
N303 Co1 N141 103.6(5) . .
N142 Co1 N143 72.4(5) . .
N302 Co1 N143 112.9(5) . .
N301 Co1 N143 98.0(5) . .
N303 Co1 N143 83.2(4) . .
N141 Co1 N143 150.1(6) . .
N102 Co2 N122 175.8(5) . 2_665
N102 Co2 N123 107.0(5) . 2_665
N122 Co2 N123 69.6(5) 2_665 2_665
N102 Co2 N101 76.6(5) . .
N122 Co2 N101 101.5(5) 2_665 .
N123 Co2 N101 104.1(5) 2_665 .
N102 Co2 N103 73.0(5) . .
N122 Co2 N103 108.9(5) 2_665 .
N123 Co2 N103 85.9(4) 2_665 .
N101 Co2 N103 149.6(5) . .
N102 Co2 N121 106.7(5) . 2_665
N122 Co2 N121 77.0(6) 2_665 2_665
N123 Co2 N121 145.3(5) 2_665 2_665
N101 Co2 N121 91.3(5) . 2_665
N103 Co2 N121 96.4(5) . 2_665
N322 Co3 N162 169.9(6) . 3_565
N322 Co3 N323 67.7(6) . .
N162 Co3 N323 119.1(5) 3_565 .
N322 Co3 N163 114.3(6) . 3_565
N162 Co3 N163 74.6(6) 3_565 3_565
N323 Co3 N163 87.6(5) . 3_565
N322 Co3 N161 98.9(7) . 3_565
N162 Co3 N161 72.9(6) 3_565 3_565
N323 Co3 N161 101.2(6) . 3_565
N163 Co3 N161 146.5(6) 3_565 3_565
N322 Co3 N321 79.9(6) . .
N162 Co3 N321 93.8(5) 3_565 .
N323 Co3 N321 147.1(6) . .
N163 Co3 N321 101.4(5) 3_565 .
N161 Co3 N321 88.6(6) 3_565 .
N362 Co4 N342 176.1(8) . 2_665
N362 Co4 N361 78.7(8) . .
N342 Co4 N361 97.4(8) 2_665 .
N362 Co4 N343 106.7(7) . 2_665
N342 Co4 N343 73.3(6) 2_665 2_665
N361 Co4 N343 96.1(6) . 2_665
N362 Co4 N363 76.7(7) . .
N342 Co4 N363 107.2(7) 2_665 .
N361 Co4 N363 154.8(8) . .
N343 Co4 N363 85.8(5) 2_665 .
N362 Co4 N341 106.4(8) . 2_665
N342 Co4 N341 73.8(7) 2_665 2_665
N361 Co4 N341 92.6(8) . 2_665
N343 Co4 N341 146.8(7) 2_665 2_665
N363 Co4 N341 99.5(6) . 2_665
N301 C301 C302 126(2) . .
N301 C301 H301 116.8 . .
C302 C301 H301 116.8 . .
C303 C302 C301 114(2) . .
C303 C302 H302 122.9 . .
C301 C302 H302 122.9 . .
C304 C303 C302 121(3) . .
C304 C303 H303 119.6 . .
C302 C303 H303 119.6 . .
C303 C304 C312 116(2) . .
C303 C304 C305 122(2) . .
C312 C304 C305 121(2) . .
C306 C305 C304 121(2) . .
C306 C305 H305 119.6 . .
C304 C305 H305 119.6 . .
C305 C306 C307 123(2) . .
C305 C306 H306 118.4 . .
C307 C306 H306 118.4 . .
C308 C307 C311 117.3(17) . .
C308 C307 C306 128.3(19) . .
C311 C307 C306 114.3(18) . .
C309 C308 C307 119.3(19) . .
C309 C308 H308 120.4 . .
C307 C308 H308 120.4 . .
C308 C309 C310 121.9(18) . .
C308 C309 H309 119.0 . .
C310 C309 H309 119.0 . .
N302 C310 C313 111.7(16) . .
N302 C310 C309 120.3(16) . .
C313 C310 C309 127.9(17) . .
N302 C311 C312 113.6(17) . .
N302 C311 C307 121.2(16) . .
C312 C311 C307 125.1(18) . .
N301 C312 C304 127(2) . .
N301 C312 C311 118.0(19) . .
C304 C312 C311 115(2) . .
N303 C313 C310 119.3(16) . .
N303 C313 H313 120.3 . .
C310 C313 H313 120.3 . .
C319 C314 C315 120.5(13) . .
C319 C314 N303 118.5(14) . .
C315 C314 N303 120.7(14) . .
C316 C315 C314 117.5(14) . .
C316 C315 H315 121.3 . .
C314 C315 H315 121.3 . .
C315 C316 C317 122.5(14) . .
C315 C316 H316 118.8 . .
C317 C316 H316 118.8 . .
C316 C317 C318 119.9(14) . .
C316 C317 C401 121.4(14) . .
C318 C317 C401 118.6(14) . .
C319 C318 C317 121.1(14) . .
C319 C318 H318 119.4 . .
C317 C318 H318 119.4 . .
C318 C319 C314 118.1(14) . .
C318 C319 H319 120.9 . .
C314 C319 H319 120.9 . .
N321 C321 C322 115.4(17) . .
N321 C321 H321 122.3 . .
C322 C321 H321 122.3 . .
C323 C322 C321 121(2) . .
C323 C322 H322 119.3 . .
C321 C322 H322 119.3 . .
C322 C323 C324 121(2) . .
C322 C323 H323 119.5 . .
C324 C323 H323 119.5 . .
C325 C324 C323 122(2) . .
C325 C324 C332 123(2) . .
C323 C324 C332 115(2) . .
C324 C325 C326 118(2) . .
C324 C325 H325 120.9 . .
C326 C325 H325 120.9 . .
C325 C326 C327 120(2) . .
C325 C326 H326 119.8 . .
C327 C326 H326 119.8 . .
C328 C327 C331 119(2) . .
C328 C327 C326 122(2) . .
C331 C327 C326 119(2) . .
C329 C328 C327 115(2) . .
C329 C328 H328 122.5 . .
C327 C328 H328 122.5 . .
C330 C329 C328 122(2) . .
C330 C329 H329 119.0 . .
C328 C329 H329 119.0 . .
N322 C330 C329 128.4(19) . .
N322 C330 C333 104.6(15) . .
C329 C330 C333 126.9(18) . .
C332 C331 N322 119(2) . .
C332 C331 C327 121(2) . .
N322 C331 C327 120(2) . .
N321 C332 C331 118(2) . .
N321 C332 C324 124.3(19) . .
C331 C332 C324 118(2) . .
N323 C333 C330 108.8(18) . .
N323 C333 H333 125.6 . .
C330 C333 H333 125.6 . .
C339 C334 C335 120.3(15) . .
C339 C334 N323 118.7(14) . .
C335 C334 N323 121.0(14) . .
C336 C335 C334 117.4(14) . .
C336 C335 H335 121.3 . .
C334 C335 H335 121.3 . .
C335 C336 C337 122.5(14) . .
C335 C336 H336 118.7 . .
C337 C336 H336 118.7 . .
C338 C337 C336 117.0(13) . .
C338 C337 C406 119.9(13) . .
C336 C337 C406 123.1(13) . .
C337 C338 C339 121.4(13) . .
C337 C338 H338 119.3 . .
C339 C338 H338 119.3 . .
C334 C339 C338 121.2(14) . .
C334 C339 H339 119.4 . .
C338 C339 H339 119.4 . .
N341 C341 C342 109(2) . .
N341 C341 H341 125.7 . .
C342 C341 H341 125.7 . .
C343 C342 C341 124(3) . .
C343 C342 H342 118.2 . .
C341 C342 H342 118.2 . .
C344 C343 C342 121(3) . .
C344 C343 H343 119.3 . .
C342 C343 H343 119.3 . .
C345 C344 C343 124(3) . .
C345 C344 C352 120(3) . .
C343 C344 C352 116(3) . .
C344 C345 C346 125(3) . .
C344 C345 H345 117.3 . .
C346 C345 H345 117.3 . .
C345 C346 C347 114(2) . .
C345 C346 H346 122.9 . .
C347 C346 H346 122.9 . .
C351 C347 C348 122(2) . .
C351 C347 C346 117(2) . .
C348 C347 C346 122(3) . .
C349 C348 C347 115(2) . .
C349 C348 H348 122.4 . .
C347 C348 H348 122.4 . .
C350 C349 C348 122(2) . .
C350 C349 H349 118.8 . .
C348 C349 H349 118.8 . .
N342 C350 C349 126(2) . .
N342 C350 C353 104.4(18) . .
C349 C350 C353 130(2) . .
C347 C351 C352 128(3) . .
C347 C351 N342 123(2) . .
C352 C351 N342 107(2) . .
N341 C352 C351 125(3) . .
N341 C352 C344 119(3) . .
C351 C352 C344 114(3) . .
N343 C353 C350 123.0(18) . .
N343 C353 H353 118.5 . .
C350 C353 H353 118.5 . .
C355 C354 C359 119.0(14) . .
C355 C354 N343 121.1(15) . .
C359 C354 N343 119.8(13) . .
C354 C355 C356 123.3(15) . .
C354 C355 H355 118.4 . .
C356 C355 H355 118.4 . .
C355 C356 C357 119.2(14) . .
C355 C356 H356 120.4 . .
C357 C356 H356 120.4 . .
C356 C357 C358 117.0(14) . .
C356 C357 C411 119.9(14) . .
C358 C357 C411 123.1(14) . .
C359 C358 C357 123.6(14) . .
C359 C358 H358 118.2 . .
C357 C358 H358 118.2 . .
C358 C359 C354 117.9(14) . .
C358 C359 H359 121.1 . .
C354 C359 H359 121.1 . .
N361 C361 C362 114(2) . .
N361 C361 H361 122.9 . .
C362 C361 H361 122.9 . .
C363 C362 C361 121(3) . .
C363 C362 H362 119.4 . .
C361 C362 H362 119.4 . .
C362 C363 C364 122(3) . .
C362 C363 H363 119.1 . .
C364 C363 H363 119.1 . .
C365 C364 C363 122(3) . .
C365 C364 C372 121(3) . .
C363 C364 C372 116(3) . .
C364 C365 C366 126(3) . .
C364 C365 H365 117.2 . .
C366 C365 H365 117.2 . .
C365 C366 C367 110(2) . .
C365 C366 H366 124.8 . .
C367 C366 H366 124.8 . .
C371 C367 C368 131(2) . .
C371 C367 C366 118(2) . .
C368 C367 C366 111(2) . .
C367 C368 C369 107.2(19) . .
C367 C368 H368 126.4 . .
C369 C368 H368 126.4 . .
C370 C369 C368 117(2) . .
C370 C369 H369 121.6 . .
C368 C369 H369 121.6 . .
N362 C370 C369 132(2) . .
N362 C370 C373 108.4(17) . .
C369 C370 C373 120(2) . .
C367 C371 C372 130(3) . .
C367 C371 N362 122(2) . .
C372 C371 N362 106(2) . .
N361 C372 C371 122(2) . .
N361 C372 C364 123(3) . .
C371 C372 C364 115(2) . .
N363 C373 C370 113.2(18) . .
N363 C373 H373 123.4 . .
C370 C373 H373 123.4 . .
C379 C374 C375 120.2(15) . .
C379 C374 N363 121.7(16) . .
C375 C374 N363 118.1(17) . .
C376 C375 C374 118.0(16) . .
C376 C375 H375 121.0 . .
C374 C375 H375 121.0 . .
C375 C376 C377 122.3(16) . .
C375 C376 H376 118.9 . .
C377 C376 H376 118.9 . .
C378 C377 C376 117.2(15) . .
C378 C377 C416 122.8(14) . .
C376 C377 C416 120.0(14) . .
C377 C378 C379 122.9(15) . .
C377 C378 H378 118.5 . .
C379 C378 H378 118.5 . .
C378 C379 C374 119.3(15) . .
C378 C379 H379 120.4 . .
C374 C379 H379 120.4 . .
C301 N301 C312 115(2) . .
C301 N301 Co1 131.9(17) . .
C312 N301 Co1 111.5(14) . .
C310 N302 C311 119.9(16) . .
C310 N302 Co1 121.3(12) . .
C311 N302 Co1 118.8(11) . .
C313 N303 C314 119.7(14) . .
C313 N303 Co1 113.5(11) . .
C314 N303 Co1 126.6(9) . .
C332 N321 C321 122.8(17) . .
C332 N321 Co3 109.5(13) . .
C321 N321 Co3 127.7(13) . .
C330 N322 C331 114.8(18) . .
C330 N322 Co3 131.3(14) . .
C331 N322 Co3 113.9(14) . .
C333 N323 C334 108.6(14) . .
C333 N323 Co3 126.0(13) . .
C334 N323 Co3 121.8(9) . .
C352 N341 C341 131(2) . .
C352 N341 Co4 109.1(18) . 3_565
C341 N341 Co4 118.9(19) . 3_565
C350 N342 C351 111.1(18) . .
C350 N342 Co4 127.2(14) . 3_565
C351 N342 Co4 121.8(15) . 3_565
C353 N343 C354 122.6(14) . .
C353 N343 Co4 112.2(12) . 3_565
C354 N343 Co4 124.5(10) . 3_565
C372 N361 C361 123(3) . .
C372 N361 Co4 109.7(18) . .
C361 N361 Co4 126.5(19) . .
C370 N362 C371 110(2) . .
C370 N362 Co4 127.7(15) . .
C371 N362 Co4 122.3(16) . .
C373 N363 C374 121.1(16) . .
C373 N363 Co4 113.9(12) . .
C374 N363 Co4 123.0(11) . .
C402 C401 C420 123.7(13) . .
C402 C401 C317 116.4(13) . .
C420 C401 C317 119.7(13) . .
N401 C402 C403 107.8(12) . .
N401 C402 C401 124.1(13) . .
C403 C402 C401 128.0(15) . .
C404 C403 C402 110.2(14) . .
C404 C403 H403 124.9 . .
C402 C403 H403 124.9 . .
C403 C404 C405 106.9(13) . .
C403 C404 H404 126.5 . .
C405 C404 H404 126.5 . .
C406 C405 N401 124.2(13) . .
C406 C405 C404 127.2(14) . .
N401 C405 C404 108.6(12) . .
C405 C406 C407 128.7(13) . .
C405 C406 C337 115.3(13) . .
C407 C406 C337 115.9(13) . .
C406 C407 N402 124.4(13) . .
C406 C407 C408 126.7(14) . .
N402 C407 C408 109.0(12) . .
C409 C408 C407 106.3(14) . .
C409 C408 H408 126.9 . .
C407 C408 H408 126.9 . .
C408 C409 C410 108.5(13) . .
C408 C409 H409 125.8 . .
C410 C409 H409 125.8 . .
C411 C410 N402 124.1(14) . .
C411 C410 C409 126.1(14) . .
N402 C410 C409 109.8(13) . .
C410 C411 C412 130.0(14) . .
C410 C411 C357 117.6(13) . .
C412 C411 C357 112.4(12) . .
C411 C412 C413 129.0(14) . .
C411 C412 N403 123.5(13) . .
C413 C412 N403 107.5(13) . .
C414 C413 C412 108.0(14) . .
C414 C413 H413 126.0 . .
C412 C413 H413 126.0 . .
C413 C414 C415 107.3(14) . .
C413 C414 H414 126.3 . .
C415 C414 H414 126.3 . .
N403 C415 C416 125.8(16) . .
N403 C415 C414 108.7(14) . .
C416 C415 C414 125.4(16) . .
C415 C416 C417 128.0(15) . .
C415 C416 C377 116.8(14) . .
C417 C416 C377 114.9(14) . .
C416 C417 N404 123.6(14) . .
C416 C417 C418 128.5(15) . .
N404 C417 C418 107.9(13) . .
C419 C418 C417 110.6(14) . .
C419 C418 H418 124.7 . .
C417 C418 H418 124.7 . .
C418 C419 C420 103.0(13) . .
C418 C419 H419 128.5 . .
C420 C419 H419 128.5 . .
N404 C420 C401 128.9(13) . .
N404 C420 C419 110.4(12) . .
C401 C420 C419 120.7(13) . .
C402 N401 C405 106.5(11) . .
C402 N401 H401 126.7 . .
C405 N401 H401 126.7 . .
C410 N402 C407 106.4(12) . .
C415 N403 C412 108.4(13) . .
C415 N403 H40A 125.8 . .
C412 N403 H40A 125.8 . .
C420 N404 C417 107.9(12) . .
N101 C101 C102 126(2) . .
N101 C101 H101 117.0 . .
C102 C101 H101 117.0 . .
C103 C102 C101 115(2) . .
C103 C102 H102 122.3 . .
C101 C102 H102 122.3 . .
C104 C103 C102 119(2) . .
C104 C103 H103 120.4 . .
C102 C103 H103 120.4 . .
C103 C104 C112 117(2) . .
C103 C104 C105 120(2) . .
C112 C104 C105 123(2) . .
C106 C105 C104 119(2) . .
C106 C105 H105 120.6 . .
C104 C105 H105 120.6 . .
C105 C106 C107 125(2) . .
C105 C106 H106 117.4 . .
C107 C106 H106 117.4 . .
C111 C107 C108 117.4(17) . .
C111 C107 C106 112.8(17) . .
C108 C107 C106 129.7(19) . .
C109 C108 C107 119(2) . .
C109 C108 H108 120.5 . .
C107 C108 H108 120.5 . .
C108 C109 C110 122.0(19) . .
C108 C109 H109 119.0 . .
C110 C109 H109 119.0 . .
N102 C110 C113 111.9(16) . .
N102 C110 C109 119.8(16) . .
C113 C110 C109 128.2(17) . .
N102 C111 C112 114.6(16) . .
N102 C111 C107 119.6(15) . .
C112 C111 C107 125.7(17) . .
N101 C112 C104 127.3(19) . .
N101 C112 C111 118.5(18) . .
C104 C112 C111 114.1(19) . .
N103 C113 C110 120.0(16) . .
N103 C113 H113 120.0 . .
C110 C113 H113 120.0 . .
C115 C114 C119 120.7(13) . .
C115 C114 N103 118.1(13) . .
C119 C114 N103 121.2(13) . .
C116 C115 C114 118.0(13) . .
C116 C115 H115 121.0 . .
C114 C115 H115 121.0 . .
C117 C116 C115 123.1(14) . .
C117 C116 H116 118.5 . .
C115 C116 H116 118.5 . .
C116 C117 C118 118.7(13) . .
C116 C117 C201 121.3(12) . .
C118 C117 C201 120.0(12) . .
C119 C118 C117 122.3(13) . .
C119 C118 H118 118.9 . .
C117 C118 H118 118.9 . .
C118 C119 C114 117.2(13) . .
C118 C119 H119 121.4 . .
C114 C119 H119 121.4 . .
N121 C121 C122 115.2(19) . .
N121 C121 H121 122.4 . .
C122 C121 H121 122.4 . .
C123 C122 C121 124(2) . .
C123 C122 H122 117.9 . .
C121 C122 H122 117.9 . .
C122 C123 C124 117(3) . .
C122 C123 H123 121.6 . .
C124 C123 H123 121.6 . .
C125 C124 C123 120(2) . .
C125 C124 C132 122(2) . .
C123 C124 C132 117(2) . .
C124 C125 C126 119(2) . .
C124 C125 H125 120.6 . .
C126 C125 H125 120.6 . .
C127 C126 C125 121(2) . .
C127 C126 H126 119.5 . .
C125 C126 H126 119.5 . .
C131 C127 C126 118(2) . .
C131 C127 C128 117.9(18) . .
C126 C127 C128 124(2) . .
C129 C128 C127 118.2(18) . .
C129 C128 H128 120.9 . .
C127 C128 H128 120.9 . .
C130 C129 C128 119.8(17) . .
C130 C129 H129 120.1 . .
C128 C129 H129 120.1 . .
N122 C130 C129 125.1(17) . .
N122 C130 C133 109.4(15) . .
C129 C130 C133 125.3(16) . .
N122 C131 C132 117.5(18) . .
N122 C131 C127 118.9(17) . .
C132 C131 C127 123(2) . .
N121 C132 C131 118.7(19) . .
N121 C132 C124 124.8(19) . .
C131 C132 C124 117(2) . .
N123 C133 C130 114.2(15) . .
N123 C133 H133 122.9 . .
C130 C133 H133 122.9 . .
C139 C134 C135 121.4(13) . .
C139 C134 N123 119.3(12) . .
C135 C134 N123 119.2(12) . .
C136 C135 C134 117.9(12) . .
C136 C135 H135 121.0 . .
C134 C135 H135 121.0 . .
C135 C136 C137 121.4(13) . .
C135 C136 H136 119.3 . .
C137 C136 H136 119.3 . .
C138 C137 C136 117.6(12) . .
C138 C137 C206 121.4(12) . .
C136 C137 C206 120.9(12) . .
C139 C138 C137 124.3(13) . .
C139 C138 H138 117.9 . .
C137 C138 H138 117.9 . .
C138 C139 C134 117.3(12) . .
C138 C139 H139 121.4 . .
C134 C139 H139 121.4 . .
N141 C141 C142 112.1(17) . .
N141 C141 H141 123.9 . .
C142 C141 H141 123.9 . .
C143 C142 C141 122(2) . .
C143 C142 H142 118.8 . .
C141 C142 H142 118.8 . .
C144 C143 C142 119(3) . .
C144 C143 H143 120.6 . .
C142 C143 H143 120.6 . .
C145 C144 C143 120(3) . .
C145 C144 C152 119(3) . .
C143 C144 C152 120(2) . .
C144 C145 C146 124(3) . .
C144 C145 H145 117.9 . .
C146 C145 H145 117.9 . .
C145 C146 C147 117(2) . .
C145 C146 H146 121.4 . .
C147 C146 H146 121.4 . .
C151 C147 C148 122(2) . .
C151 C147 C146 114(2) . .
C148 C147 C146 124(2) . .
C147 C148 C149 118(2) . .
C147 C148 H148 121.2 . .
C149 C148 H148 121.2 . .
C150 C149 C148 119.6(19) . .
C150 C149 H149 120.2 . .
C148 C149 H149 120.2 . .
N142 C150 C149 124.8(17) . .
N142 C150 C153 106.6(14) . .
C149 C150 C153 128.6(17) . .
C147 C151 C152 128(2) . .
C147 C151 N142 122(2) . .
C152 C151 N142 110.7(19) . .
N141 C152 C151 124(2) . .
N141 C152 C144 119(2) . .
C151 C152 C144 117(2) . .
N143 C153 C150 119.3(14) . .
N143 C153 H153 120.3 . .
C150 C153 H153 120.3 . .
C155 C154 C159 119.1(14) . .
C155 C154 N143 119.0(14) . .
C159 C154 N143 121.9(14) . .
C154 C155 C156 121.3(15) . .
C154 C155 H155 119.3 . .
C156 C155 H155 119.3 . .
C157 C156 C155 120.0(15) . .
C157 C156 H156 120.0 . .
C155 C156 H156 120.0 . .
C156 C157 C158 117.7(14) . .
C156 C157 C211 119.6(14) . .
C158 C157 C211 122.6(13) . .
C159 C158 C157 122.8(14) . .
C159 C158 H158 118.6 . .
C157 C158 H158 118.6 . .
C158 C159 C154 119.0(14) . .
C158 C159 H159 120.5 . .
C154 C159 H159 120.5 . .
N161 C161 C162 118(2) . .
N161 C161 H161 120.9 . .
C162 C161 H161 120.9 . .
C163 C162 C161 121(2) . .
C163 C162 H162 119.6 . .
C161 C162 H162 119.6 . .
C162 C163 C164 118(3) . .
C162 C163 H163 121.2 . .
C164 C163 H163 121.2 . .
C165 C164 C163 119(3) . .
C165 C164 C172 120(3) . .
C163 C164 C172 121(2) . .
C164 C165 C166 127(2) . .
C164 C165 H165 116.5 . .
C166 C165 H165 116.5 . .
C165 C166 C167 109.2(18) . .
C165 C166 H166 125.4 . .
C167 C166 H166 125.4 . .
C171 C167 C168 128(2) . .
C171 C167 C166 118(2) . .
C168 C167 C166 113.1(17) . .
C167 C168 C169 109.3(16) . .
C167 C168 H168 125.3 . .
C169 C168 H168 125.3 . .
C170 C169 C168 118.3(18) . .
C170 C169 H169 120.9 . .
C168 C169 H169 120.9 . .
N162 C170 C169 129.3(17) . .
N162 C170 C173 108.0(14) . .
C169 C170 C173 122.6(18) . .
C167 C171 C172 130(2) . .
C167 C171 N162 123(2) . .
C172 C171 N162 106.6(18) . .
N161 C172 C171 122(2) . .
N161 C172 C164 124(2) . .
C171 C172 C164 114(2) . .
N163 C173 C170 116.1(16) . .
N163 C173 H173 122.0 . .
C170 C173 H173 122.0 . .
C179 C174 C175 116.7(14) . .
C179 C174 N163 122.3(14) . .
C175 C174 N163 120.7(15) . .
C176 C175 C174 122.0(16) . .
C176 C175 H175 119.0 . .
C174 C175 H175 119.0 . .
C175 C176 C177 119.4(15) . .
C175 C176 H176 120.3 . .
C177 C176 H176 120.3 . .
C178 C177 C176 117.7(14) . .
C178 C177 C216 123.3(15) . .
C176 C177 C216 119.0(14) . .
C177 C178 C179 122.2(15) . .
C177 C178 H178 118.9 . .
C179 C178 H178 118.9 . .
C178 C179 C174 121.6(15) . .
C178 C179 H179 119.2 . .
C174 C179 H179 119.2 . .
C101 N101 C112 115(2) . .
C101 N101 Co2 131.7(16) . .
C112 N101 Co2 113.0(13) . .
C110 N102 C111 122.0(16) . .
C110 N102 Co2 120.8(11) . .
C111 N102 Co2 117.2(11) . .
C113 N103 C114 120.7(13) . .
C113 N103 Co2 114.2(10) . .
C114 N103 Co2 124.0(9) . .
C132 N121 C121 121.7(18) . .
C132 N121 Co2 111.7(13) . 3_565
C121 N121 Co2 126.4(14) . 3_565
C130 N122 C131 119.9(16) . .
C130 N122 Co2 125.4(12) . 3_565
C131 N122 Co2 114.6(12) . 3_565
C133 N123 C134 116.0(12) . .
C133 N123 Co2 120.5(11) . 3_565
C134 N123 Co2 123.4(8) . 3_565
C152 N141 C141 128.0(19) . .
C152 N141 Co1 109.0(13) . .
C141 N141 Co1 123.1(13) . .
C150 N142 C151 114.1(16) . .
C150 N142 Co1 127.5(12) . .
C151 N142 Co1 118.4(12) . .
C153 N143 C154 125.3(13) . .
C153 N143 Co1 114.0(10) . .
C154 N143 Co1 120.4(9) . .
C172 N161 C161 119(2) . .
C172 N161 Co3 114.2(16) . 2_665
C161 N161 Co3 125.7(16) . 2_665
C170 N162 C171 111.7(16) . .
C170 N162 Co3 125.1(12) . 2_665
C171 N162 Co3 123.1(12) . 2_665
C173 N163 C174 118.4(15) . .
C173 N163 Co3 116.1(12) . 2_665
C174 N163 Co3 125.5(11) . 2_665
C202 C201 C220 125.6(12) . .
C202 C201 C117 114.4(12) . .
C220 C201 C117 120.0(12) . .
N201 C202 C201 123.2(12) . .
N201 C202 C203 108.6(12) . .
C201 C202 C203 128.2(13) . .
C204 C203 C202 107.9(12) . .
C204 C203 H203 126.0 . .
C202 C203 H203 126.0 . .
C203 C204 C205 107.3(12) . .
C203 C204 H204 126.3 . .
C205 C204 H204 126.3 . .
N201 C205 C206 125.2(12) . .
N201 C205 C204 109.4(11) . .
C206 C205 C204 125.4(13) . .
C205 C206 C207 127.7(12) . .
C205 C206 C137 116.6(11) . .
C207 C206 C137 115.7(12) . .
N202 C207 C206 124.8(12) . .
N202 C207 C208 106.7(11) . .
C206 C207 C208 128.5(13) . .
C209 C208 C207 109.3(13) . .
C209 C208 H208 125.3 . .
C207 C208 H208 125.3 . .
C208 C209 C210 106.5(12) . .
C208 C209 H209 126.8 . .
C210 C209 H209 126.8 . .
N202 C210 C211 124.5(13) . .
N202 C210 C209 109.5(12) . .
C211 C210 C209 125.8(13) . .
C210 C211 C212 130.0(13) . .
C210 C211 C157 116.4(13) . .
C212 C211 C157 113.6(12) . .
C211 C212 C213 129.8(14) . .
C211 C212 N203 122.7(12) . .
C213 C212 N203 107.3(13) . .
C214 C213 C212 110.0(14) . .
C214 C213 H213 125.0 . .
C212 C213 H213 125.0 . .
C213 C214 C215 105.8(14) . .
C213 C214 H214 127.1 . .
C215 C214 H214 127.1 . .
N203 C215 C216 124.5(14) . .
N203 C215 C214 110.7(13) . .
C216 C215 C214 124.7(15) . .
C215 C216 C217 127.1(14) . .
C215 C216 C177 116.2(13) . .
C217 C216 C177 116.6(13) . .
C216 C217 N204 124.1(13) . .
C216 C217 C218 128.5(15) . .
N204 C217 C218 107.4(12) . .
C219 C218 C217 112.1(13) . .
C219 C218 H218 124.0 . .
C217 C218 H218 124.0 . .
C218 C219 C220 101.2(12) . .
C218 C219 H219 129.4 . .
C220 C219 H219 129.4 . .
N204 C220 C201 129.4(13) . .
N204 C220 C219 110.7(12) . .
C201 C220 C219 119.8(14) . .
C205 N201 C202 106.6(11) . .
C205 N201 H201 126.7 . .
C202 N201 H201 126.7 . .
C210 N202 C207 108.0(11) . .
C215 N203 C212 106.1(12) . .
C215 N203 H20A 126.9 . .
C212 N203 H20A 126.9 . .
C220 N204 C217 108.5(12) . .
B102 B101 B105 109.3(12) . .
B102 B101 B103 62.0(9) . .
B105 B101 B103 108.3(12) . .
B102 B101 B104 110.9(12) . .
B105 B101 B104 61.3(9) . .
B103 B101 B104 59.6(9) . .
B102 B101 B106 61.8(9) . .
B105 B101 B106 61.2(9) . .
B103 B101 B106 112.4(13) . .
B104 B101 B106 113.0(12) . .
B102 B101 H10A 120.1 . .
B105 B101 H10A 121.7 . .
B103 B101 H10A 120.7 . .
B104 B101 H10A 119.6 . .
B106 B101 H10A 118.2 . .
B101 B102 B107 108.2(13) . .
B101 B102 B103 60.3(9) . .
B107 B102 B103 60.4(10) . .
B101 B102 B106 61.0(9) . .
B107 B102 B106 109.6(12) . .
B103 B102 B106 110.4(12) . .
B101 B102 B111 110.4(12) . .
B107 B102 B111 58.5(9) . .
B103 B102 B111 108.7(12) . .
B106 B102 B111 63.0(9) . .
B101 B102 H10B 121.0 . .
B107 B102 H10B 122.3 . .
B103 B102 H10B 121.0 . .
B106 B102 H10B 119.3 . .
B111 B102 H10B 120.6 . .
B104 B103 B101 60.3(9) . .
B104 B103 B107 110.0(12) . .
B101 B103 B107 104.4(13) . .
B104 B103 B108 60.4(9) . .
B101 B103 B108 105.7(12) . .
B107 B103 B108 61.2(9) . .
B104 B103 B102 108.0(13) . .
B101 B103 B102 57.7(9) . .
B107 B103 B102 58.2(9) . .
B108 B103 B102 106.6(13) . .
B104 B103 H10C 120.0 . .
B101 B103 H10C 124.3 . .
B107 B103 H10C 122.0 . .
B108 B103 H10C 122.1 . .
B102 B103 H10C 123.2 . .
B103 B104 B101 60.1(9) . .
B103 B104 B108 60.7(9) . .
B101 B104 B108 105.7(12) . .
B103 B104 B109 107.4(13) . .
B101 B104 B109 103.9(12) . .
B108 B104 B109 58.6(9) . .
B103 B104 B105 107.1(12) . .
B101 B104 B105 59.3(9) . .
B108 B104 B105 102.9(12) . .
B109 B104 B105 56.0(9) . .
B103 B104 H104 120.6 . .
B101 B104 H104 123.2 . .
B108 B104 H104 123.6 . .
B109 B104 H104 124.2 . .
B105 B104 H104 124.5 . .
B109 B105 B110 62.8(9) . .
B109 B105 B101 108.5(12) . .
B110 B105 B101 106.6(12) . .
B109 B105 B104 61.6(9) . .
B110 B105 B104 111.0(12) . .
B101 B105 B104 59.4(9) . .
B109 B105 B106 112.1(13) . .
B110 B105 B106 60.0(9) . .
B101 B105 B106 59.9(8) . .
B104 B105 B106 110.3(12) . .
B109 B105 H10D 119.0 . .
B110 B105 H10D 121.0 . .
B101 B105 H10D 123.4 . .
B104 B105 H10D 120.1 . .
B106 B105 H10D 120.1 . .
B110 B106 B101 104.7(12) . .
B110 B106 B102 104.8(12) . .
B101 B106 B102 57.3(9) . .
B110 B106 B105 58.6(8) . .
B101 B106 B105 58.9(9) . .
B102 B106 B105 104.0(12) . .
B110 B106 B111 58.9(8) . .
B101 B106 B111 104.5(12) . .
B102 B106 B111 59.2(9) . .
B105 B106 B111 105.1(11) . .
B110 B106 H10E 123.4 . .
B101 B106 H10E 124.1 . .
B102 B106 H10E 124.1 . .
B105 B106 H10E 123.6 . .
B111 B106 H10E 123.2 . .
B102 B107 B112 109.0(13) . .
B102 B107 B111 63.2(10) . .
B112 B107 B111 60.0(9) . .
B102 B107 B103 61.4(9) . .
B112 B107 B103 108.6(13) . .
B111 B107 B103 113.4(13) . .
B102 B107 B108 107.9(13) . .
B112 B107 B108 59.0(9) . .
B111 B107 B108 108.8(13) . .
B103 B107 B108 59.7(10) . .
B102 B107 H107 120.4 . .
B112 B107 H107 122.4 . .
B111 B107 H107 118.7 . .
B103 B107 H107 119.7 . .
B108 B107 H107 122.9 . .
B112 B108 B109 64.2(10) . .
B112 B108 B103 107.5(13) . .
B109 B108 B103 107.9(12) . .
B112 B108 B104 112.1(13) . .
B109 B108 B104 60.9(9) . .
B103 B108 B104 58.9(9) . .
B112 B108 B107 58.4(10) . .
B109 B108 B107 108.9(13) . .
B103 B108 B107 59.1(9) . .
B104 B108 B107 107.0(12) . .
B112 B108 H10F 119.6 . .
B109 B108 H10F 119.8 . .
B103 B108 H10F 123.2 . .
B104 B108 H10F 120.9 . .
B107 B108 H10F 123.2 . .
B105 B109 B108 109.4(12) . .
B105 B109 B104 62.4(9) . .
B108 B109 B104 60.5(9) . .
B105 B109 B110 60.5(9) . .
B108 B109 B110 106.2(12) . .
B104 B109 B110 109.8(12) . .
B105 B109 B112 106.8(12) . .
B108 B109 B112 57.9(9) . .
B104 B109 B112 106.7(12) . .
B110 B109 B112 58.3(9) . .
B105 B109 H10G 120.4 . .
B108 B109 H10G 122.4 . .
B104 B109 H10G 120.3 . .
B110 B109 H10G 122.1 . .
B112 B109 H10G 124.1 . .
B105 B110 B106 61.4(9) . .
B105 B110 B112 107.2(13) . .
B106 B110 B112 109.2(12) . .
B105 B110 B109 56.7(9) . .
B106 B110 B109 108.3(12) . .
B112 B110 B109 62.7(9) . .
B105 B110 B111 110.9(12) . .
B106 B110 B111 63.5(9) . .
B112 B110 B111 57.9(9) . .
B109 B110 B111 109.7(12) . .
B105 B110 H110 122.2 . .
B106 B110 H110 119.8 . .
B112 B110 H110 122.0 . .
B109 B110 H110 121.7 . .
B111 B110 H110 119.8 . .
B107 B111 B112 59.9(10) . .
B107 B111 B110 106.1(13) . .
B112 B111 B110 60.2(9) . .
B107 B111 B102 58.2(9) . .
B112 B111 B102 105.1(13) . .
B110 B111 B102 102.7(12) . .
B107 B111 B106 105.2(13) . .
B112 B111 B106 106.2(12) . .
B110 B111 B106 57.5(8) . .
B102 B111 B106 57.9(9) . .
B107 B111 H111 122.7 . .
B112 B111 H111 122.0 . .
B110 B111 H111 123.9 . .
B102 B111 H111 125.0 . .
B106 B111 H111 123.7 . .
B107 B112 B111 60.1(9) . .
B107 B112 B108 62.7(10) . .
B111 B112 B108 111.9(13) . .
B107 B112 B110 107.4(13) . .
B111 B112 B110 61.8(9) . .
B108 B112 B110 106.7(13) . .
B107 B112 B109 107.2(13) . .
B111 B112 B109 109.9(12) . .
B108 B112 B109 57.8(9) . .
B110 B112 B109 59.0(9) . .
B107 B112 H112 121.6 . .
B111 B112 H112 118.9 . .
B108 B112 H112 120.8 . .
B110 B112 H112 122.6 . .
B109 B112 H112 122.9 . .
B202 B201 B204 110.1(12) . .
B202 B201 B205 109.0(12) . .
B204 B201 B205 61.6(9) . .
B202 B201 B203 61.1(9) . .
B204 B201 B203 59.6(9) . .
B205 B201 B203 108.4(12) . .
B202 B201 B206 62.1(9) . .
B204 B201 B206 112.2(12) . .
B205 B201 B206 60.4(9) . .
B203 B201 B206 111.7(13) . .
B202 B201 H40 120.5 . .
B204 B201 H40 119.9 . .
B205 B201 H40 121.7 . .
B203 B201 H40 121.1 . .
B206 B201 H40 118.7 . .
B201 B202 B207 108.7(12) . .
B201 B202 B203 60.9(9) . .
B207 B202 B203 60.5(9) . .
B201 B202 B206 60.6(9) . .
B207 B202 B206 109.1(12) . .
B203 B202 B206 110.4(12) . .
B201 B202 B211 110.9(12) . .
B207 B202 B211 57.0(8) . .
B203 B202 B211 107.9(12) . .
B206 B202 B211 63.9(9) . .
B201 B202 H20H 120.4 . .
B207 B202 H20H 122.8 . .
B203 B202 H20H 121.0 . .
B206 B202 H20H 119.3 . .
B211 B202 H20H 121.0 . .
B204 B203 B201 60.1(9) . .
B204 B203 B202 108.0(12) . .
B201 B203 B202 58.0(9) . .
B204 B203 B207 109.5(12) . .
B201 B203 B207 105.3(12) . .
B202 B203 B207 59.2(9) . .
B204 B203 B208 60.0(9) . .
B201 B203 B208 106.0(12) . .
B202 B203 B208 107.5(12) . .
B207 B203 B208 61.2(9) . .
B204 B203 H20K 120.6 . .
B201 B203 H20K 124.0 . .
B202 B203 H20K 122.6 . .
B207 B203 H20K 121.6 . .
B208 B203 H20K 121.9 . .
B203 B204 B201 60.2(9) . .
B203 B204 B209 108.1(12) . .
B201 B204 B209 105.1(12) . .
B203 B204 B208 60.8(9) . .
B201 B204 B208 106.7(12) . .
B209 B204 B208 59.2(9) . .
B203 B204 B205 107.0(12) . .
B201 B204 B205 59.2(9) . .
B209 B204 B205 56.7(9) . .
B208 B204 B205 103.8(12) . .
B203 B204 H20L 120.7 . .
B201 B204 H20L 122.6 . .
B209 B204 H20L 123.4 . .
B208 B204 H20L 123.0 . .
B205 B204 H20L 124.4 . .
B209 B205 B201 108.3(12) . .
B209 B205 B210 62.8(9) . .
B201 B205 B210 107.4(12) . .
B209 B205 B206 112.8(13) . .
B201 B205 B206 60.1(9) . .
B210 B205 B206 61.0(9) . .
B209 B205 B204 60.6(9) . .
B201 B205 B204 59.2(9) . .
B210 B205 B204 110.0(12) . .
B206 B205 B204 110.0(12) . .
B209 B205 H205 119.2 . .
B201 B205 H205 123.2 . .
B210 B205 H205 120.6 . .
B206 B205 H205 119.4 . .
B204 B205 H205 121.1 . .
B201 B206 B205 59.5(9) . .
B201 B206 B210 105.4(12) . .
B205 B206 B210 58.9(9) . .
B201 B206 B202 57.3(8) . .
B205 B206 B202 104.5(12) . .
B210 B206 B202 104.8(12) . .
B201 B206 B211 104.5(12) . .
B205 B206 B211 105.2(11) . .
B210 B206 B211 58.5(8) . .
B202 B206 B211 59.1(8) . .
B201 B206 H206 123.7 . .
B205 B206 H206 123.2 . .
B210 B206 H206 123.3 . .
B202 B206 H206 124.1 . .
B211 B206 H206 123.5 . .
B211 B207 B212 59.9(9) . .
B211 B207 B202 64.1(9) . .
B212 B207 B202 109.2(12) . .
B211 B207 B203 113.5(13) . .
B212 B207 B203 108.9(12) . .
B202 B207 B203 60.3(9) . .
B211 B207 B208 109.4(12) . .
B212 B207 B208 59.6(8) . .
B202 B207 B208 107.2(12) . .
B203 B207 B208 59.7(9) . .
B211 B207 H207 118.2 . .
B212 B207 H207 122.0 . .
B202 B207 H207 120.8 . .
B203 B207 H207 120.0 . .
B208 B207 H207 122.8 . .
B209 B208 B212 64.6(9) . .
B209 B208 B204 60.4(9) . .
B212 B208 B204 111.7(12) . .
B209 B208 B203 107.8(12) . .
B212 B208 B203 107.0(12) . .
B204 B208 B203 59.2(9) . .
B209 B208 B207 109.0(12) . .
B212 B208 B207 57.9(9) . .
B204 B208 B207 107.1(12) . .
B203 B208 B207 59.1(9) . .
B209 B208 H20C 119.7 . .
B212 B208 H20C 119.9 . .
B204 B208 H20C 121.0 . .
B203 B208 H20C 123.2 . .
B207 B208 H20C 123.2 . .
B205 B209 B208 109.4(12) . .
B205 B209 B204 62.7(9) . .
B208 B209 B204 60.4(9) . .
B205 B209 B210 60.3(9) . .
B208 B209 B210 105.7(12) . .
B204 B209 B210 109.7(12) . .
B205 B209 B212 105.9(12) . .
B208 B209 B212 58.0(8) . .
B204 B209 B212 106.4(11) . .
B210 B209 B212 57.6(8) . .
B205 B209 H20D 120.5 . .
B208 B209 H20D 122.4 . .
B204 B209 H20D 120.2 . .
B210 B209 H20D 122.4 . .
B212 B209 H20D 124.7 . .
B205 B210 B212 107.8(13) . .
B205 B210 B206 60.1(9) . .
B212 B210 B206 109.1(12) . .
B205 B210 B209 56.9(9) . .
B212 B210 B209 63.3(9) . .
B206 B210 B209 107.3(12) . .
B205 B210 B211 110.5(12) . .
B212 B210 B211 57.2(8) . .
B206 B210 B211 64.3(9) . .
B209 B210 B211 109.3(12) . .
B205 B210 H210 122.4 . .
B212 B210 H210 121.6 . .
B206 B210 H210 120.4 . .
B209 B210 H210 121.9 . .
B211 B210 H210 120.0 . .
B207 B211 B212 60.4(9) . .
B207 B211 B210 106.2(12) . .
B212 B211 B210 60.0(9) . .
B207 B211 B202 58.8(9) . .
B212 B211 B202 105.5(12) . .
B210 B211 B202 102.1(11) . .
B207 B211 B206 105.0(12) . .
B212 B211 B206 105.6(12) . .
B210 B211 B206 57.2(8) . .
B202 B211 B206 57.0(8) . .
B207 B211 H211 122.3 . .
B212 B211 H211 121.9 . .
B210 B211 H211 124.2 . .
B202 B211 H211 125.0 . .
B206 B211 H211 124.3 . .
B211 B212 B207 59.7(9) . .
B211 B212 B208 111.6(12) . .
B207 B212 B208 62.6(9) . .
B211 B212 B210 62.9(9) . .
B207 B212 B210 107.9(12) . .
B208 B212 B210 106.5(12) . .
B211 B212 B209 110.5(12) . .
B207 B212 B209 107.0(12) . .
B208 B212 B209 57.4(9) . .
B210 B212 B209 59.1(9) . .
B211 B212 H212 118.6 . .
B207 B212 H212 121.8 . .
B208 B212 H212 121.2 . .
B210 B212 H212 122.0 . .
B209 B212 H212 122.9 . .
B302 B301 B305 110.0(13) . .
B302 B301 B306 62.7(10) . .
B305 B301 B306 61.2(9) . .
B302 B301 B304 110.3(12) . .
B305 B301 B304 61.4(9) . .
B306 B301 B304 112.8(12) . .
B302 B301 B303 61.4(9) . .
B305 B301 B303 108.6(12) . .
B306 B301 B303 112.7(13) . .
B304 B301 B303 59.4(8) . .
B302 B301 H30A 120.0 . .
B305 B301 H30A 121.3 . .
B306 B301 H30A 117.8 . .
B304 B301 H30A 120.1 . .
B303 B301 H30A 120.8 . .
B301 B302 B307 108.7(12) . .
B301 B302 B303 61.4(9) . .
B307 B302 B303 60.6(9) . .
B301 B302 B306 60.2(9) . .
B307 B302 B306 109.0(11) . .
B303 B302 B306 110.7(12) . .
B301 B302 B311 110.2(12) . .
B307 B302 B311 57.6(8) . .
B303 B302 B311 108.5(11) . .
B306 B302 B311 63.3(9) . .
B301 B302 H30B 120.7 . .
B307 B302 H30B 122.6 . .
B303 B302 H30B 120.4 . .
B306 B302 H30B 119.6 . .
B311 B302 H30B 121.1 . .
B304 B303 B307 108.9(12) . .
B304 B303 B301 60.0(9) . .
B307 B303 B301 104.1(12) . .
B304 B303 B302 107.3(12) . .
B307 B303 B302 59.0(9) . .
B301 B303 B302 57.2(9) . .
B304 B303 B308 59.9(9) . .
B307 B303 B308 60.9(9) . .
B301 B303 B308 105.3(12) . .
B302 B303 B308 107.0(12) . .
B304 B303 H30C 120.9 . .
B307 B303 H30C 122.2 . .
B301 B303 H30C 124.8 . .
B302 B303 H30C 123.1 . .
B308 B303 H30C 122.1 . .
B303 B304 B301 60.6(9) . .
B303 B304 B309 107.6(13) . .
B301 B304 B309 104.2(12) . .
B303 B304 B308 61.1(9) . .
B301 B304 B308 106.6(12) . .
B309 B304 B308 58.4(9) . .
B303 B304 B305 107.4(12) . .
B301 B304 B305 58.7(9) . .
B309 B304 B305 57.0(9) . .
B308 B304 B305 104.0(13) . .
B303 B304 H304 120.4 . .
B301 B304 H304 123.0 . .
B309 B304 H304 124.0 . .
B308 B304 H304 123.0 . .
B305 B304 H304 124.1 . .
B309 B305 B301 108.2(12) . .
B309 B305 B310 61.9(10) . .
B301 B305 B310 107.0(12) . .
B309 B305 B306 111.8(13) . .
B301 B305 B306 59.7(9) . .
B310 B305 B306 60.8(9) . .
B309 B305 B304 60.8(9) . .
B301 B305 B304 59.9(9) . .
B310 B305 B304 110.0(13) . .
B306 B305 B304 110.4(12) . .
B309 B305 H30D 119.8 . .
B301 B305 H30D 123.1 . .
B310 B305 H30D 121.1 . .
B306 B305 H30D 119.7 . .
B304 B305 H30D 120.4 . .
B301 B306 B305 59.1(9) . .
B301 B306 B310 105.1(12) . .
B305 B306 B310 59.1(9) . .
B301 B306 B302 57.1(9) . .
B305 B306 B302 104.0(12) . .
B310 B306 B302 104.6(12) . .
B301 B306 B311 104.6(12) . .
B305 B306 B311 105.3(11) . .
B310 B306 B311 58.6(9) . .
B302 B306 B311 59.2(9) . .
B301 B306 H30E 123.9 . .
B305 B306 H30E 123.4 . .
B310 B306 H30E 123.4 . .
B302 B306 H30E 124.3 . .
B311 B306 H30E 123.3 . .
B312 B307 B311 60.6(9) . .
B312 B307 B302 109.4(12) . .
B311 B307 B302 63.5(9) . .
B312 B307 B303 109.0(12) . .
B311 B307 B303 113.2(13) . .
B302 B307 B303 60.4(9) . .
B312 B307 B308 59.1(9) . .
B311 B307 B308 109.3(12) . .
B302 B307 B308 107.3(12) . .
B303 B307 B308 60.0(9) . .
B312 B307 H307 121.8 . .
B311 B307 H307 118.3 . .
B302 B307 H307 120.8 . .
B303 B307 H307 119.9 . .
B308 B307 H307 122.8 . .
B309 B308 B312 64.0(10) . .
B309 B308 B304 60.6(9) . .
B312 B308 B304 111.5(13) . .
B309 B308 B303 107.7(12) . .
B312 B308 B303 107.3(12) . .
B304 B308 B303 59.0(8) . .
B309 B308 B307 108.1(12) . .
B312 B308 B307 57.9(9) . .
B304 B308 B307 106.7(12) . .
B303 B308 B307 59.1(8) . .
B309 B308 H30F 120.1 . .
B312 B308 H30F 119.9 . .
B304 B308 H30F 121.1 . .
B303 B308 H30F 123.1 . .
B307 B308 H30F 123.5 . .
B305 B309 B308 110.1(13) . .
B305 B309 B304 62.2(9) . .
B308 B309 B304 61.0(9) . .
B305 B309 B310 60.8(9) . .
B308 B309 B310 107.3(12) . .
B304 B309 B310 110.2(12) . .
B305 B309 B312 107.3(12) . .
B308 B309 B312 58.5(9) . .
B304 B309 B312 107.4(12) . .
B310 B309 B312 58.7(9) . .
B305 B309 H30G 120.2 . .
B308 B309 H30G 121.6 . .
B304 B309 H30G 120.1 . .
B310 B309 H30G 121.6 . .
B312 B309 H30G 123.7 . .
B305 B310 B312 107.4(13) . .
B305 B310 B309 57.3(9) . .
B312 B310 B309 62.3(9) . .
B305 B310 B306 60.1(9) . .
B312 B310 B306 109.2(12) . .
B309 B310 B306 107.4(13) . .
B305 B310 B311 110.1(12) . .
B312 B310 B311 58.0(9) . .
B309 B310 B311 109.0(12) . .
B306 B310 B311 63.7(9) . .
B305 B310 H310 122.5 . .
B312 B310 H310 121.7 . .
B309 B310 H310 122.1 . .
B306 B310 H310 120.3 . .
B311 B310 H310 120.1 . .
B307 B311 B312 59.6(9) . .
B307 B311 B310 105.9(13) . .
B312 B311 B310 60.0(9) . .
B307 B311 B302 58.9(9) . .
B312 B311 B302 105.1(12) . .
B310 B311 B302 102.7(12) . .
B307 B311 B306 105.4(12) . .
B312 B311 B306 106.0(12) . .
B310 B311 B306 57.8(9) . .
B302 B311 B306 57.5(9) . .
B307 B311 H311 122.5 . .
B312 B311 H311 122.2 . .
B310 B311 H311 124.0 . .
B302 B311 H311 124.8 . .
B306 B311 H311 123.7 . .
B307 B312 B311 59.8(9) . .
B307 B312 B308 63.0(9) . .
B311 B312 B308 111.8(12) . .
B307 B312 B310 107.6(12) . .
B311 B312 B310 62.0(9) . .
B308 B312 B310 106.8(13) . .
B307 B312 B309 107.0(12) . .
B311 B312 B309 109.5(12) . .
B308 B312 B309 57.5(9) . .
B310 B312 B309 59.0(9) . .
B307 B312 H312 121.5 . .
B311 B312 H312 119.1 . .
B308 B312 H312 120.8 . .
B310 B312 H312 122.4 . .
B309 B312 H312 123.2 . .
B402 B401 B405 109.6(14) . .
B402 B401 B404 111.2(13) . .
B405 B401 B404 61.6(10) . .
B402 B401 B406 62.3(10) . .
B405 B401 B406 61.1(10) . .
B404 B401 B406 113.5(13) . .
B402 B401 B403 62.0(10) . .
B405 B401 B403 109.0(13) . .
B404 B401 B403 59.9(10) . .
B406 B401 B403 113.3(14) . .
B402 B401 H40H 119.9 . .
B405 B401 H40H 121.5 . .
B404 B401 H40H 119.4 . .
B406 B401 H40H 117.7 . .
B403 B401 H40H 120.3 . .
B401 B402 B407 108.0(14) . .
B401 B402 B403 60.6(10) . .
B407 B402 B403 60.4(10) . .
B401 B402 B406 60.4(10) . .
B407 B402 B406 109.7(13) . .
B403 B402 B406 110.7(13) . .
B401 B402 B411 110.3(13) . .
B407 B402 B411 57.8(9) . .
B403 B402 B411 108.5(13) . .
B406 B402 B411 63.8(10) . .
B401 B402 H40J 121.2 . .
B407 B402 H40J 122.5 . .
B403 B402 H40J 120.8 . .
B406 B402 H40J 119.1 . .
B411 B402 H40J 120.7 . .
B404 B403 B401 59.9(9) . .
B404 B403 B407 109.1(13) . .
B401 B403 B407 104.2(13) . .
B404 B403 B408 59.9(10) . .
B401 B403 B408 105.2(13) . .
B407 B403 B408 61.3(10) . .
B404 B403 B402 107.4(13) . .
B401 B403 B402 57.4(9) . .
B407 B403 B402 58.8(10) . .
B408 B403 B402 107.1(13) . .
B404 B403 H40I 120.8 . .
B401 B403 H40I 124.8 . .
B407 B403 H40I 122.0 . .
B408 B403 H40I 122.0 . .
B402 B403 H40I 123.0 . .
B401 B404 B403 60.2(10) . .
B401 B404 B409 104.1(13) . .
B403 B404 B409 108.0(13) . .
B401 B404 B408 106.3(13) . .
B403 B404 B408 61.0(10) . .
B409 B404 B408 59.1(9) . .
B401 B404 B405 59.0(9) . .
B403 B404 B405 107.1(13) . .
B409 B404 B405 56.3(9) . .
B408 B404 B405 103.7(13) . .
B401 B404 H40K 123.1 . .
B403 B404 H40K 120.5 . .
B409 B404 H40K 123.9 . .
B408 B404 H40K 123.0 . .
B405 B404 H40K 124.4 . .
B409 B405 B401 108.3(13) . .
B409 B405 B410 63.2(10) . .
B401 B405 B410 107.0(13) . .
B409 B405 B406 113.1(14) . .
B401 B405 B406 59.8(9) . .
B410 B405 B406 60.9(10) . .
B409 B405 B404 61.1(10) . .
B401 B405 B404 59.4(10) . .
B410 B405 B404 110.9(13) . .
B406 B405 B404 110.5(13) . .
B409 B405 H405 118.9 . .
B401 B405 H405 123.6 . .
B410 B405 H405 120.5 . .
B406 B405 H405 119.4 . .
B404 B405 H405 120.4 . .
B401 B406 B405 59.1(10) . .
B401 B406 B402 57.3(9) . .
B405 B406 B402 104.1(13) . .
B401 B406 B410 104.7(13) . .
B405 B406 B410 58.7(9) . .
B402 B406 B410 104.4(12) . .
B401 B406 B411 104.0(13) . .
B405 B406 B411 104.5(12) . .
B402 B406 B411 58.9(9) . .
B410 B406 B411 58.3(9) . .
B401 B406 H406 124.0 . .
B405 B406 H406 123.6 . .
B402 B406 H406 124.2 . .
B410 B406 H406 123.7 . .
B411 B406 H406 123.8 . .
B412 B407 B411 60.3(10) . .
B412 B407 B402 108.9(13) . .
B411 B407 B402 63.3(10) . .
B412 B407 B403 108.8(13) . .
B411 B407 B403 113.3(14) . .
B402 B407 B403 60.8(10) . .
B412 B407 B408 59.4(9) . .
B411 B407 B408 109.4(13) . .
B402 B407 B408 107.4(13) . .
B403 B407 B408 59.6(10) . .
B412 B407 H407 122.1 . .
B411 B407 H407 118.4 . .
B402 B407 H407 120.9 . .
B403 B407 H407 119.9 . .
B408 B407 H407 122.7 . .
B409 B408 B412 64.1(10) . .
B409 B408 B404 60.4(10) . .
B412 B408 B404 111.2(13) . .
B409 B408 B403 107.6(13) . .
B412 B408 B403 106.7(13) . .
B404 B408 B403 59.2(9) . .
B409 B408 B407 108.1(13) . .
B412 B408 B407 57.5(9) . .
B404 B408 B407 106.8(13) . .
B403 B408 B407 59.1(9) . .
B409 B408 H40C 120.1 . .
B412 B408 H40C 120.3 . .
B404 B408 H40C 121.1 . .
B403 B408 H40C 123.2 . .
B407 B408 H40C 123.6 . .
B405 B409 B408 109.8(13) . .
B405 B409 B404 62.7(10) . .
B408 B409 B404 60.4(9) . .
B405 B409 B410 60.4(10) . .
B408 B409 B410 106.6(13) . .
B404 B409 B410 110.0(13) . .
B405 B409 B412 106.4(13) . .
B408 B409 B412 58.1(9) . .
B404 B409 B412 106.5(12) . .
B410 B409 B412 58.2(9) . .
B405 B409 H40D 120.4 . .
B408 B409 H40D 122.0 . .
B404 B409 H40D 120.2 . .
B410 B409 H40D 121.9 . .
B412 B409 H40D 124.4 . .
B405 B410 B412 106.7(13) . .
B405 B410 B406 60.4(10) . .
B412 B410 B406 109.0(12) . .
B405 B410 B409 56.4(9) . .
B412 B410 B409 62.5(10) . .
B406 B410 B409 107.2(13) . .
B405 B410 B411 110.4(13) . .
B412 B410 B411 57.7(9) . .
B406 B410 B411 64.1(9) . .
B409 B410 B411 109.2(13) . .
B405 B410 H410 122.8 . .
B412 B410 H410 122.1 . .
B406 B410 H410 120.2 . .
B409 B410 H410 122.2 . .
B411 B410 H410 119.8 . .
B407 B411 B412 59.5(10) . .
B407 B411 B410 106.3(13) . .
B412 B411 B410 60.4(9) . .
B407 B411 B402 58.9(10) . .
B412 B411 B402 105.0(13) . .
B410 B411 B402 102.6(12) . .
B407 B411 B406 105.3(13) . .
B412 B411 B406 106.0(13) . .
B410 B411 B406 57.6(9) . .
B402 B411 B406 57.3(9) . .
B407 B411 H411 122.5 . .
B412 B411 H411 122.1 . .
B410 B411 H411 123.7 . .
B402 B411 H411 125.0 . .
B406 B411 H411 123.9 . .
B407 B412 B411 60.2(10) . .
B407 B412 B408 63.1(10) . .
B411 B412 B408 112.4(13) . .
B407 B412 B410 107.9(13) . .
B411 B412 B410 61.9(10) . .
B408 B412 B410 107.1(13) . .
B407 B412 B409 107.5(13) . .
B411 B412 B409 109.9(13) . .
B408 B412 B409 57.7(9) . .
B410 B412 B409 59.2(9) . .
B407 B412 H412 121.2 . .
B411 B412 H412 118.8 . .
B408 B412 H412 120.5 . .
B410 B412 H412 122.3 . .
B409 B412 H412 122.9 . .
N1 C1A C2A 165(3) . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
N1 C1B C2B 166(5) . .
C1B C2B H2BA 109.5 . .
C1B C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
C1B C2B H2BC 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
N7 C7 C8 169(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N13 C13 C14 167(5) . .
C13 C14 H14C 109.5 . .
C13 C14 H14D 109.5 . .
H14C C14 H14D 109.5 . .
C13 C14 H14E 109.5 . .
H14C C14 H14E 109.5 . .
H14D C14 H14E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N142 1.955(13) .
Co1 N302 1.965(13) .
Co1 N301 2.197(16) .
Co1 N303 2.201(12) .
Co1 N141 2.205(14) .
Co1 N143 2.213(10) .
Co2 N102 2.050(12) .
Co2 N122 2.052(12) 2_665
Co2 N123 2.170(11) 2_665
Co2 N101 2.189(15) .
Co2 N103 2.190(11) .
Co2 N121 2.218(14) 2_665
Co3 N322 1.947(15) .
Co3 N162 1.973(13) 3_565
Co3 N323 2.060(14) .
Co3 N163 2.177(13) 3_565
Co3 N161 2.184(16) 3_565
Co3 N321 2.212(13) .
Co4 N362 1.76(2) .
Co4 N342 2.012(15) 2_665
Co4 N361 2.08(2) .
Co4 N343 2.160(11) 2_665
Co4 N363 2.188(13) .
Co4 N341 2.272(18) 2_665
C301 N301 1.227(17) .
C301 C302 1.46(2) .
C301 H301 0.9500 .
C302 C303 1.39(2) .
C302 H302 0.9500 .
C303 C304 1.30(2) .
C303 H303 0.9500 .
C304 C312 1.42(2) .
C304 C305 1.45(2) .
C305 C306 1.32(2) .
C305 H305 0.9500 .
C306 C307 1.46(2) .
C306 H306 0.9500 .
C307 C308 1.434(19) .
C307 C311 1.440(18) .
C308 C309 1.327(17) .
C308 H308 0.9500 .
C309 C310 1.432(18) .
C309 H309 0.9500 .
C310 N302 1.337(15) .
C310 C313 1.417(16) .
C311 N302 1.374(15) .
C311 C312 1.431(18) .
C312 N301 1.292(17) .
C313 N303 1.214(12) .
C313 H313 0.9500 .
C314 C319 1.411(15) .
C314 C315 1.419(15) .
C314 N303 1.472(14) .
C315 C316 1.345(14) .
C315 H315 0.9500 .
C316 C317 1.352(14) .
C316 H316 0.9500 .
C317 C318 1.388(15) .
C317 C401 1.499(15) .
C318 C319 1.345(13) .
C318 H318 0.9500 .
C319 H319 0.9500 .
C321 N321 1.326(16) .
C321 C322 1.53(2) .
C321 H321 0.9500 .
C322 C323 1.31(2) .
C322 H322 0.9500 .
C323 C324 1.42(2) .
C323 H323 0.9500 .
C324 C325 1.38(2) .
C324 C332 1.45(2) .
C325 C326 1.41(2) .
C325 H325 0.9500 .
C326 C327 1.44(2) .
C326 H326 0.9500 .
C327 C328 1.42(2) .
C327 C331 1.44(2) .
C328 C329 1.369(19) .
C328 H328 0.9500 .
C329 C330 1.308(17) .
C329 H329 0.9500 .
C330 N322 1.277(15) .
C330 C333 1.508(18) .
C331 C332 1.39(2) .
C331 N322 1.41(2) .
C332 N321 1.305(16) .
C333 N323 1.213(15) .
C333 H333 0.9500 .
C334 C339 1.361(15) .
C334 C335 1.400(15) .
C334 N323 1.633(17) .
C335 C336 1.389(15) .
C335 H335 0.9500 .
C336 C337 1.406(14) .
C336 H336 0.9500 .
C337 C338 1.369(14) .
C337 C406 1.516(15) .
C338 C339 1.372(13) .
C338 H338 0.9500 .
C339 H339 0.9500 .
C341 N341 1.36(2) .
C341 C342 1.52(2) .
C341 H341 0.9500 .
C342 C343 1.37(3) .
C342 H342 0.9500 .
C343 C344 1.34(3) .
C343 H343 0.9500 .
C344 C345 1.24(3) .
C344 C352 1.51(3) .
C345 C346 1.43(3) .
C345 H345 0.9500 .
C346 C347 1.53(2) .
C346 H346 0.9500 .
C347 C351 1.29(2) .
C347 C348 1.37(2) .
C348 C349 1.33(2) .
C348 H348 0.9500 .
C349 C350 1.328(19) .
C349 H349 0.9500 .
C350 N342 1.299(17) .
C350 C353 1.48(2) .
C351 C352 1.37(2) .
C351 N342 1.45(2) .
C352 N341 1.27(2) .
C353 N343 1.265(14) .
C353 H353 0.9500 .
C354 C355 1.351(14) .
C354 C359 1.401(15) .
C354 N343 1.410(14) .
C355 C356 1.387(15) .
C355 H355 0.9500 .
C356 C357 1.390(14) .
C356 H356 0.9500 .
C357 C358 1.396(14) .
C357 C411 1.498(15) .
C358 C359 1.379(14) .
C358 H358 0.9500 .
C359 H359 0.9500 .
C361 N361 1.32(2) .
C361 C362 1.53(2) .
C361 H361 0.9500 .
C362 C363 1.26(2) .
C362 H362 0.9500 .
C363 C364 1.34(3) .
C363 H363 0.9500 .
C364 C365 1.26(2) .
C364 C372 1.46(2) .
C365 C366 1.51(3) .
C365 H365 0.9500 .
C366 C367 1.55(2) .
C366 H366 0.9500 .
C367 C371 1.27(2) .
C367 C368 1.48(2) .
C368 C369 1.52(2) .
C368 H368 0.9500 .
C369 C370 1.41(2) .
C369 H369 0.9500 .
C370 N362 1.359(19) .
C370 C373 1.55(2) .
C371 C372 1.36(2) .
C371 N362 1.44(2) .
C372 N361 1.25(2) .
C373 N363 1.250(15) .
C373 H373 0.9500 .
C374 C379 1.376(16) .
C374 C375 1.388(16) .
C374 N363 1.422(16) .
C375 C376 1.368(16) .
C375 H375 0.9500 .
C376 C377 1.395(15) .
C376 H376 0.9500 .
C377 C378 1.343(14) .
C377 C416 1.515(16) .
C378 C379 1.362(14) .
C378 H378 0.9500 .
C379 H379 0.9500 .
N341 Co4 2.272(18) 3_565
N342 Co4 2.012(15) 3_565
N343 Co4 2.160(11) 3_565
C401 C402 1.417(14) .
C401 C420 1.435(14) .
C402 N401 1.385(13) .
C402 C403 1.403(14) .
C403 C404 1.335(14) .
C403 H403 0.9500 .
C404 C405 1.418(14) .
C404 H404 0.9500 .
C405 C406 1.360(14) .
C405 N401 1.399(13) .
C406 C407 1.374(14) .
C407 N402 1.378(12) .
C407 C408 1.463(15) .
C408 C409 1.336(13) .
C408 H408 0.9500 .
C409 C410 1.425(14) .
C409 H409 0.9500 .
C410 C411 1.363(14) .
C410 N402 1.368(13) .
C411 C412 1.396(15) .
C412 C413 1.401(14) .
C412 N403 1.417(13) .
C413 C414 1.377(14) .
C413 H413 0.9500 .
C414 C415 1.431(15) .
C414 H414 0.9500 .
C415 N403 1.341(14) .
C415 C416 1.367(15) .
C416 C417 1.380(15) .
C417 N404 1.398(13) .
C417 C418 1.399(14) .
C418 C419 1.355(13) .
C418 H418 0.9500 .
C419 C420 1.497(14) .
C419 H419 0.9500 .
C420 N404 1.311(12) .
N401 H401 0.8800 .
N403 H40A 0.8800 .
C101 N101 1.202(15) .
C101 C102 1.46(2) .
C101 H101 0.9500 .
C102 C103 1.40(2) .
C102 H102 0.9500 .
C103 C104 1.30(2) .
C103 H103 0.9500 .
C104 C112 1.41(2) .
C104 C105 1.45(2) .
C105 C106 1.31(2) .
C105 H105 0.9500 .
C106 C107 1.47(2) .
C106 H106 0.9500 .
C107 C111 1.440(18) .
C107 C108 1.446(19) .
C108 C109 1.318(18) .
C108 H108 0.9500 .
C109 C110 1.432(18) .
C109 H109 0.9500 .
C110 N102 1.312(15) .
C110 C113 1.410(16) .
C111 N102 1.370(15) .
C111 C112 1.436(17) .
C112 N101 1.301(17) .
C113 N103 1.237(12) .
C113 H113 0.9500 .
C114 C115 1.400(14) .
C114 C119 1.402(14) .
C114 N103 1.451(14) .
C115 C116 1.343(13) .
C115 H115 0.9500 .
C116 C117 1.326(13) .
C116 H116 0.9500 .
C117 C118 1.395(14) .
C117 C201 1.508(15) .
C118 C119 1.341(13) .
C118 H118 0.9500 .
C119 H119 0.9500 .
C121 N121 1.317(15) .
C121 C122 1.54(2) .
C121 H121 0.9500 .
C122 C123 1.32(2) .
C122 H122 0.9500 .
C123 C124 1.41(2) .
C123 H123 0.9500 .
C124 C125 1.38(2) .
C124 C132 1.45(2) .
C125 C126 1.43(2) .
C125 H125 0.9500 .
C126 C127 1.42(2) .
C126 H126 0.9500 .
C127 C131 1.42(2) .
C127 C128 1.42(2) .
C128 C129 1.368(18) .
C128 H128 0.9500 .
C129 C130 1.345(16) .
C129 H129 0.9500 .
C130 N122 1.267(14) .
C130 C133 1.496(17) .
C131 N122 1.390(17) .
C131 C132 1.393(19) .
C132 N121 1.304(16) .
C133 N123 1.203(11) .
C133 H133 0.9500 .
C134 C139 1.379(13) .
C134 C135 1.405(14) .
C134 N123 1.557(14) .
C135 C136 1.374(13) .
C135 H135 0.9500 .
C136 C137 1.388(13) .
C136 H136 0.9500 .
C137 C138 1.357(13) .
C137 C206 1.507(14) .
C138 C139 1.360(13) .
C138 H138 0.9500 .
C139 H139 0.9500 .
C141 N141 1.335(17) .
C141 C142 1.51(2) .
C141 H141 0.9500 .
C142 C143 1.37(2) .
C142 H142 0.9500 .
C143 C144 1.33(3) .
C143 H143 0.9500 .
C144 C145 1.25(2) .
C144 C152 1.47(3) .
C145 C146 1.41(2) .
C145 H145 0.9500 .
C146 C147 1.52(2) .
C146 H146 0.9500 .
C147 C151 1.28(2) .
C147 C148 1.36(2) .
C148 C149 1.362(19) .
C148 H148 0.9500 .
C149 C150 1.328(18) .
C149 H149 0.9500 .
C150 N142 1.316(15) .
C150 C153 1.487(17) .
C151 C152 1.37(2) .
C151 N142 1.443(19) .
C152 N141 1.285(18) .
C153 N143 1.225(12) .
C153 H153 0.9500 .
C154 C155 1.346(14) .
C154 C159 1.410(15) .
C154 N143 1.425(14) .
C155 C156 1.404(15) .
C155 H155 0.9500 .
C156 C157 1.378(14) .
C156 H156 0.9500 .
C157 C158 1.384(14) .
C157 C211 1.487(15) .
C158 C159 1.358(13) .
C158 H158 0.9500 .
C159 H159 0.9500 .
C161 N161 1.294(19) .
C161 C162 1.53(2) .
C161 H161 0.9500 .
C162 C163 1.28(2) .
C162 H162 0.9500 .
C163 C164 1.32(2) .
C163 H163 0.9500 .
C164 C165 1.27(2) .
C164 C172 1.43(2) .
C165 C166 1.50(2) .
C165 H165 0.9500 .
C166 C167 1.53(2) .
C166 H166 0.9500 .
C167 C171 1.261(19) .
C167 C168 1.47(2) .
C168 C169 1.479(19) .
C168 H168 0.9500 .
C169 C170 1.388(17) .
C169 H169 0.9500 .
C170 N162 1.349(16) .
C170 C173 1.542(18) .
C171 C172 1.37(2) .
C171 N162 1.437(17) .
C172 N161 1.260(19) .
C173 N163 1.269(14) .
C173 H173 0.9500 .
C174 C179 1.363(15) .
C174 C175 1.395(15) .
C174 N163 1.432(15) .
C175 C176 1.352(15) .
C175 H175 0.9500 .
C176 C177 1.413(16) .
C176 H176 0.9500 .
C177 C178 1.343(14) .
C177 C216 1.520(16) .
C178 C179 1.357(14) .
C178 H178 0.9500 .
C179 H179 0.9500 .
N121 Co2 2.218(14) 3_565
N122 Co2 2.052(12) 3_565
N123 Co2 2.170(11) 3_565
N161 Co3 2.184(17) 2_665
N162 Co3 1.974(13) 2_665
N163 Co3 2.177(13) 2_665
C201 C202 1.403(14) .
C201 C220 1.425(14) .
C202 N201 1.400(12) .
C202 C203 1.412(14) .
C203 C204 1.352(13) .
C203 H203 0.9500 .
C204 C205 1.429(14) .
C204 H204 0.9500 .
C205 N201 1.359(12) .
C205 C206 1.366(13) .
C206 C207 1.390(14) .
C207 N202 1.370(12) .
C207 C208 1.452(14) .
C208 C209 1.325(13) .
C208 H208 0.9500 .
C209 C210 1.432(14) .
C209 H209 0.9500 .
C210 N202 1.364(12) .
C210 C211 1.371(14) .
C211 C212 1.402(15) .
C212 C213 1.403(15) .
C212 N203 1.444(13) .
C213 C214 1.363(15) .
C213 H213 0.9500 .
C214 C215 1.444(15) .
C214 H214 0.9500 .
C215 N203 1.355(13) .
C215 C216 1.360(15) .
C216 C217 1.381(15) .
C217 N204 1.382(13) .
C217 C218 1.399(14) .
C218 C219 1.366(13) .
C218 H218 0.9500 .
C219 C220 1.506(15) .
C219 H219 0.9500 .
C220 N204 1.320(13) .
N201 H201 0.8800 .
N203 H20A 0.8800 .
B101 B102 1.69(2) .
B101 B105 1.737(19) .
B101 B103 1.73(2) .
B101 B104 1.74(2) .
B101 B106 1.76(2) .
B101 H10A 1.1200 .
B102 B107 1.71(2) .
B102 B103 1.76(2) .
B102 B106 1.77(2) .
B102 B111 1.79(2) .
B102 H10B 1.1200 .
B103 B104 1.73(2) .
B103 B107 1.75(2) .
B103 B108 1.76(2) .
B103 H10C 1.1200 .
B104 B108 1.75(2) .
B104 B109 1.76(2) .
B104 B105 1.77(2) .
B104 H104 1.1200 .
B105 B109 1.66(2) .
B105 B110 1.73(2) .
B105 B106 1.78(2) .
B105 H10D 1.1200 .
B106 B110 1.75(2) .
B106 B111 1.86(2) .
B106 H10E 1.1200 .
B107 B112 1.71(2) .
B107 B111 1.71(2) .
B107 B108 1.78(2) .
B107 H107 1.1200 .
B108 B112 1.72(2) .
B108 B109 1.72(2) .
B108 H10F 1.1200 .
B109 B110 1.77(2) .
B109 B112 1.83(2) .
B109 H10G 1.1200 .
B110 B112 1.75(2) .
B110 B111 1.78(2) .
B110 H110 1.1200 .
B111 B112 1.71(2) .
B111 H111 1.1200 .
B112 H112 1.1200 .
B201 B202 1.68(2) .
B201 B204 1.74(2) .
B201 B205 1.73(2) .
B201 B203 1.74(2) .
B201 B206 1.75(2) .
B201 H40 1.1200 .
B202 B207 1.72(2) .
B202 B203 1.74(2) .
B202 B206 1.77(2) .
B202 B211 1.81(2) .
B202 H20H 1.1200 .
B203 B204 1.73(2) .
B203 B207 1.74(2) .
B203 B208 1.76(2) .
B203 H20K 1.1200 .
B204 B209 1.74(2) .
B204 B208 1.74(2) .
B204 B205 1.78(2) .
B204 H20L 1.1200 .
B205 B209 1.67(2) .
B205 B210 1.73(2) .
B205 B206 1.75(2) .
B205 H205 1.1200 .
B206 B210 1.77(2) .
B206 B211 1.89(2) .
B206 H206 1.1200 .
B207 B211 1.69(2) .
B207 B212 1.70(2) .
B207 B208 1.78(2) .
B207 H207 1.1200 .
B208 B209 1.72(2) .
B208 B212 1.73(2) .
B208 H20C 1.1200 .
B209 B210 1.77(2) .
B209 B212 1.84(2) .
B209 H20D 1.1200 .
B210 B212 1.74(2) .
B210 B211 1.79(2) .
B210 H210 1.1200 .
B211 B212 1.69(2) .
B211 H211 1.1200 .
B212 H212 1.1200 .
B301 B302 1.68(2) .
B301 B305 1.72(2) .
B301 B306 1.73(2) .
B301 B304 1.74(2) .
B301 B303 1.75(2) .
B301 H30A 1.1200 .
B302 B307 1.73(2) .
B302 B303 1.75(2) .
B302 B306 1.77(2) .
B302 B311 1.80(2) .
B302 H30B 1.1200 .
B303 B304 1.73(2) .
B303 B307 1.75(2) .
B303 B308 1.77(2) .
B303 H30C 1.1200 .
B304 B309 1.74(2) .
B304 B308 1.75(2) .
B304 B305 1.77(2) .
B304 H304 1.1200 .
B305 B309 1.68(2) .
B305 B310 1.74(2) .
B305 B306 1.76(2) .
B305 H30D 1.1200 .
B306 B310 1.77(2) .
B306 B311 1.88(2) .
B306 H30E 1.1200 .
B307 B312 1.70(2) .
B307 B311 1.70(2) .
B307 B308 1.79(2) .
B307 H307 1.1200 .
B308 B309 1.70(2) .
B308 B312 1.72(2) .
B308 H30F 1.1200 .
B309 B310 1.76(2) .
B309 B312 1.81(2) .
B309 H30G 1.1200 .
B310 B312 1.75(2) .
B310 B311 1.79(2) .
B310 H310 1.1200 .
B311 B312 1.72(2) .
B311 H311 1.1200 .
B312 H312 1.1200 .
B401 B402 1.68(2) .
B401 B405 1.72(2) .
B401 B404 1.73(2) .
B401 B406 1.73(2) .
B401 B403 1.73(2) .
B401 H40H 1.1200 .
B402 B407 1.72(2) .
B402 B403 1.76(2) .
B402 B406 1.76(2) .
B402 B411 1.80(2) .
B402 H40J 1.1200 .
B403 B404 1.73(2) .
B403 B407 1.75(2) .
B403 B408 1.76(2) .
B403 H40I 1.1200 .
B404 B409 1.74(2) .
B404 B408 1.74(2) .
B404 B405 1.77(2) .
B404 H40K 1.1200 .
B405 B409 1.65(2) .
B405 B410 1.73(2) .
B405 B406 1.76(2) .
B405 H405 1.1200 .
B406 B410 1.77(2) .
B406 B411 1.88(2) .
B406 H406 1.1200 .
B407 B412 1.69(2) .
B407 B411 1.70(2) .
B407 B408 1.79(2) .
B407 H407 1.1200 .
B408 B409 1.72(2) .
B408 B412 1.73(2) .
B408 H40C 1.1200 .
B409 B410 1.77(2) .
B409 B412 1.83(2) .
B409 H40D 1.1200 .
B410 B412 1.75(2) .
B410 B411 1.78(2) .
B410 H410 1.1200 .
B411 B412 1.70(2) .
B411 H411 1.1200 .
B412 H412 1.1200 .
N1 C1B 1.160(17) .
N1 C1A 1.172(15) .
C1A C2A 1.437(15) .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C1B C2B 1.459(17) .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
N7 C7 1.131(15) .
C7 C8 1.471(16) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N13 C13 1.177(17) .
C13 C14 1.430(17) .
C14 H14C 0.9800 .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
