#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:20:48 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707817.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_7707817
loop_
_publ_author_name
'Bhowmick, Indrani'
'Newell, Brian S.'
'Shores, Matthew P.'
_publ_section_title
;
 A systematic study of the influence of ligand field on the slow magnetic
 dynamics of Co(ii)-diimine compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10737
_journal_page_last               10748
_journal_paper_doi               10.1039/d0dt01597k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C116 H162 Br8 Co4 N42 O'
_chemical_formula_weight         3035.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.755(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0908(6)
_cell_length_b                   36.845(2)
_cell_length_c                   18.3609(10)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      20.6667
_cell_measurement_theta_min      2.2110
_cell_volume                     6779.1(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa APEXII'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78576
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.12
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0577
_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)+(0.0602P)²+11.4140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7228
_reflns_number_total             11540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01597k2.cif
_cod_data_source_block           msn376
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707815--7707819.cif.
;
_cod_database_code               7707817
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 1.3978(2) 0.24681(4) 0.55223(6) 0.0624(5) Uani d . P . 0.938(5) A 1
Br Br1A 1.341(3) 0.2354(6) 0.5584(10) 0.0624(5) Uani d . P . 0.062(5) A -1
Br Br2 0.39332(15) 0.41911(3) 0.44002(9) 0.0412(4) Uani d . P . 0.982(5) B 2
Br Br2A 0.441(7) 0.4264(15) 0.467(4) 0.0412(4) Uani d . P . 0.018(5) B -2
Br Br3 0.5863(3) 0.35607(3) -0.21419(15) 0.0680(6) Uani d . P . 0.891(7) C 3
Br Br3A 0.528(2) 0.3569(3) -0.2430(10) 0.0680(6) Uani d . P . 0.109(7) C -3
Br Br4 -0.28524(10) 0.45602(2) 0.08650(16) 0.0351(4) Uani d . P . 0.953(8) D 4
Br Br4A -0.297(2) 0.4540(5) 0.117(2) 0.0351(4) Uani d . P . 0.047(8) D -4
Co Co1 1.01471(8) 0.39614(2) 0.64542(4) 0.0313(2) Uani d . . . 1.0 . .
O O1 0.5995(18) 0.2578(4) 0.4284(8) 0.153(7) Uani d . P . 0.5 . .
Co Co2 0.29269(8) 0.35285(2) 0.11235(5) 0.0368(2) Uani d . . . 1.0 . .
N N1 1.1809(5) 0.43238(13) 0.6735(3) 0.0335(12) Uani d . . . 1.0 . .
N N2 0.9714(5) 0.42314(12) 0.7439(2) 0.0307(12) Uani d . . . 1.0 . .
N N3 0.8876(5) 0.43553(12) 0.5905(3) 0.0325(12) Uani d . . . 1.0 . .
N N4 0.8335(5) 0.36822(12) 0.6213(3) 0.0309(12) Uani d . . . 1.0 . .
N N5 0.6652(5) 0.44708(12) 0.5417(3) 0.0434(14) Uani d . . . 1.0 . .
H H5 0.586226 0.437247 0.529374 0.052 Uiso calc U . R 1.0 E 1
N N6 0.6152(5) 0.37335(12) 0.5596(3) 0.0356(12) Uani d . . . 1.0 . .
H H6 0.555692 0.387895 0.536012 0.043 Uiso calc U . R 1.0 . .
N N7 1.0910(4) 0.37219(12) 0.5553(2) 0.0287(11) Uani d . . . 1.0 . .
N N8 1.1277(5) 0.35276(13) 0.6935(3) 0.0380(13) Uani d . . . 1.0 . .
N N9 1.2057(5) 0.32103(13) 0.5188(3) 0.0417(13) Uani d . . . 1.0 . .
H H9A 1.25033 0.301268 0.53309 0.05 Uiso calc U . R 1.0 . .
N N10 1.2643(5) 0.30346(14) 0.6681(3) 0.0478(15) Uani d . . . 1.0 . .
H H10A 1.299144 0.29126 0.633833 0.057 Uiso calc U . R 1.0 . .
N N11 0.4681(5) 0.36042(14) 0.1881(3) 0.0446(14) Uani d . . . 1.0 . .
N N12 0.2773(5) 0.31165(14) 0.1943(3) 0.0441(14) Uani d . . . 1.0 . .
N N13 0.1907(5) 0.39033(13) 0.1754(3) 0.0343(12) Uani d . . . 1.0 . .
N N14 0.0996(5) 0.35434(13) 0.0557(3) 0.0353(13) Uani d . . . 1.0 . .
N N15 -0.0234(5) 0.41465(14) 0.1861(3) 0.0459(14) Uani d . . . 1.0 . .
H H15 -0.107178 0.415933 0.166567 0.055 Uiso calc U . R 1.0 . .
N N16 -0.1076(5) 0.38396(14) 0.0480(3) 0.0452(14) Uani d . . . 1.0 . .
H H16 -0.158944 0.398812 0.069688 0.054 Uiso calc U . R 1.0 . .
N N17 0.3558(5) 0.38764(12) 0.0335(3) 0.0325(12) Uani d . . . 1.0 . .
N N18 0.3856(5) 0.31759(13) 0.0437(3) 0.0426(14) Uani d . . . 1.0 . .
N N19 0.4607(5) 0.39019(13) -0.0747(3) 0.0423(14) Uani d . . . 1.0 . .
N N20 0.4997(6) 0.31549(14) -0.0623(3) 0.0528(16) Uani d . . . 1.0 . .
C C1 1.2895(6) 0.43401(17) 0.6373(3) 0.0413(17) Uani d . . . 1.0 . .
H H1 1.292962 0.419179 0.595203 0.05 Uiso calc U . R 1.0 . .
C C2 1.3959(6) 0.45658(17) 0.6595(3) 0.0407(16) Uani d . . . 1.0 . .
H H2 1.471914 0.456551 0.633425 0.049 Uiso calc U . R 1.0 . .
C C3 1.3927(6) 0.47916(16) 0.7192(3) 0.0375(16) Uani d . . . 1.0 . .
C C4 1.2802(6) 0.47732(15) 0.7556(3) 0.0307(14) Uani d . . . 1.0 . .
H H4 1.273752 0.492353 0.797067 0.037 Uiso calc U . R 1.0 . .
C C5 1.1769(6) 0.45377(15) 0.7321(3) 0.0269(14) Uani d . . . 1.0 . .
C C6 1.0537(5) 0.44996(14) 0.7691(3) 0.0262(13) Uani d . . . 1.0 . .
C C7 1.0238(6) 0.47311(15) 0.8250(3) 0.0297(14) Uani d . . . 1.0 . .
H H7 1.084561 0.49183 0.841772 0.036 Uiso calc U . R 1.0 . .
C C8 0.9065(6) 0.46908(16) 0.8562(3) 0.0318(15) Uani d . . . 1.0 . .
C C9 0.8218(6) 0.44146(16) 0.8290(3) 0.0362(16) Uani d . . . 1.0 . .
H H9 0.739461 0.437821 0.848202 0.043 Uiso calc U . R 1.0 . .
C C10 0.8569(6) 0.41916(16) 0.7738(3) 0.0372(16) Uani d . . . 1.0 . .
H H10 0.797676 0.40022 0.756316 0.045 Uiso calc U . R 1.0 . .
C C11 1.5066(6) 0.50457(18) 0.7440(4) 0.0492(18) Uani d . . . 1.0 . .
H H11A 1.485613 0.518291 0.7869 0.074 Uiso calc U . R 1.0 . .
H H11B 1.519876 0.521431 0.704218 0.074 Uiso calc U . R 1.0 . .
H H11C 1.588343 0.490463 0.757004 0.074 Uiso calc U . R 1.0 . .
C C12 0.8693(7) 0.49418(18) 0.9143(3) 0.0480(18) Uani d . . . 1.0 . .
H H12A 0.783005 0.505482 0.89789 0.072 Uiso calc U . R 1.0 . .
H H12B 0.937612 0.51306 0.923558 0.072 Uiso calc U . R 1.0 . .
H H12C 0.862842 0.480494 0.959479 0.072 Uiso calc U . R 1.0 . .
C C13 0.9127(15) 0.4752(4) 0.5865(9) 0.039(2) Uani d . P . 0.66(2) F 1
H H13A 1.008137 0.479532 0.581752 0.047 Uiso calc U P R 0.66(2) F 1
H H13B 0.891912 0.486995 0.632303 0.047 Uiso calc U P R 0.66(2) F 1
C C14 0.8266(10) 0.4920(3) 0.5209(9) 0.039(2) Uani d . P . 0.66(2) F 1
H H14A 0.844131 0.518434 0.518694 0.047 Uiso calc U P R 0.66(2) F 1
H H14B 0.848308 0.480836 0.474785 0.047 Uiso calc U P R 0.66(2) F 1
C C15 0.6820(13) 0.4854(3) 0.5302(8) 0.039(2) Uani d . P . 0.66(2) F 1
H H15A 0.657128 0.499287 0.572702 0.047 Uiso calc U P R 0.66(2) F 1
H H15B 0.624192 0.49344 0.485758 0.047 Uiso calc U P R 0.66(2) F 1
C C13A 0.933(4) 0.4731(9) 0.572(2) 0.056(3) Uani d . P . 0.34(2) F -1
H H13C 1.001186 0.481697 0.611993 0.068 Uiso calc U P R 0.34(2) F -1
H H13D 0.974659 0.472432 0.526214 0.068 Uiso calc U P R 0.34(2) F -1
C C14A 0.821(2) 0.4981(6) 0.565(2) 0.056(3) Uani d . P . 0.34(2) F -1
H H14C 0.85089 0.521922 0.547831 0.068 Uiso calc U P R 0.34(2) F -1
H H14D 0.788537 0.501571 0.612975 0.068 Uiso calc U P R 0.34(2) F -1
C C15A 0.706(3) 0.4835(7) 0.5090(17) 0.056(3) Uani d . P . 0.34(2) F -1
H H15C 0.629544 0.500718 0.503936 0.068 Uiso calc U P R 0.34(2) F -1
H H15D 0.735945 0.479828 0.460173 0.068 Uiso calc U P R 0.34(2) F -1
C C16 0.7660(6) 0.42597(15) 0.5705(3) 0.0301(14) Uani d . . . 1.0 . .
C C17 0.7364(6) 0.38631(15) 0.5844(3) 0.0270(14) Uani d . . . 1.0 . .
C C18 0.5808(6) 0.33546(16) 0.5711(4) 0.0450(17) Uani d . . . 1.0 . .
H H18A 0.51619 0.326879 0.529924 0.054 Uiso calc U . R 1.0 . .
H H18B 0.53919 0.333038 0.617059 0.054 Uiso calc U . R 1.0 . .
C C19 0.7069(6) 0.31300(16) 0.5757(4) 0.0443(17) Uani d . . . 1.0 . .
H H19A 0.742147 0.312875 0.527548 0.053 Uiso calc U . R 1.0 . .
H H19B 0.687602 0.287646 0.588785 0.053 Uiso calc U . R 1.0 . .
C C20 0.8104(6) 0.32951(15) 0.6342(3) 0.0409(17) Uani d . . . 1.0 . .
H H20A 0.779235 0.326508 0.68298 0.049 Uiso calc U . R 1.0 . .
H H20B 0.895664 0.316197 0.63454 0.049 Uiso calc U . R 1.0 . .
C C21 1.0601(6) 0.38290(15) 0.4798(3) 0.0363(15) Uani d . . . 1.0 . .
H H21A 1.127116 0.400847 0.467668 0.044 Uiso calc U . R 1.0 . .
H H21B 0.971788 0.394965 0.473673 0.044 Uiso calc U . R 1.0 . .
C C22 1.0577(7) 0.35200(19) 0.4272(4) 0.0536(19) Uani d . . . 1.0 . .
H H22A 1.048852 0.361506 0.376454 0.064 Uiso calc U . R 1.0 . .
H H22B 0.979291 0.336459 0.432335 0.064 Uiso calc U . R 1.0 . .
C C23 1.1829(7) 0.32965(18) 0.4409(4) 0.0514(19) Uani d . . . 1.0 . .
H H23A 1.173094 0.307015 0.411737 0.062 Uiso calc U . R 1.0 . .
H H23B 1.259642 0.343422 0.426192 0.062 Uiso calc U . R 1.0 . .
C C24 1.1598(6) 0.34264(15) 0.5693(3) 0.0321(15) Uani d . . . 1.0 . .
C C25 1.1846(6) 0.33261(15) 0.6490(3) 0.0341(15) Uani d . . . 1.0 . .
C C26 1.2929(8) 0.29209(19) 0.7448(4) 0.057(2) Uani d . . . 1.0 . .
H H26A 1.380334 0.301912 0.765977 0.068 Uiso calc U . R 1.0 . .
H H26B 1.297163 0.265275 0.74765 0.068 Uiso calc U . R 1.0 . .
C C27 1.1872(8) 0.3055(2) 0.7868(4) 0.069(2) Uani d . . . 1.0 . .
H H27A 1.216886 0.302745 0.839859 0.082 Uiso calc U . R 1.0 . .
H H27B 1.106194 0.290528 0.774907 0.082 Uiso calc U . R 1.0 . .
C C28 1.1527(8) 0.34438(19) 0.7712(4) 0.055(2) Uani d . . . 1.0 . .
H H28A 1.072264 0.350589 0.79472 0.066 Uiso calc U . R 1.0 . .
H H28B 1.226847 0.359799 0.79368 0.066 Uiso calc U . R 1.0 . .
C C29 0.5527(7) 0.38931(18) 0.1866(4) 0.0461(17) Uani d . . . 1.0 . .
H H29 0.551665 0.402477 0.14204 0.055 Uiso calc U . R 1.0 . .
C C30 0.6397(7) 0.4005(2) 0.2463(4) 0.0528(19) Uani d . . . 1.0 . .
H H30 0.698222 0.42031 0.241204 0.063 Uiso calc U . R 1.0 . .
C C31 0.6426(7) 0.3830(2) 0.3138(4) 0.057(2) Uani d . . . 1.0 . .
C C32 0.5554(7) 0.3523(2) 0.3151(4) 0.059(2) Uani d . . . 1.0 . .
H H32 0.554661 0.338637 0.358915 0.071 Uiso calc U . R 1.0 . .
C C33 0.4720(7) 0.34257(19) 0.2526(4) 0.0446(17) Uani d . . . 1.0 . .
C C34 0.3785(7) 0.31069(19) 0.2500(4) 0.0506(19) Uani d . . . 1.0 . .
C C35 0.3949(7) 0.2823(2) 0.2992(4) 0.061(2) Uani d . . . 1.0 . .
H H35 0.46794 0.282125 0.33686 0.074 Uiso calc U . R 1.0 . .
C C36 0.3024(9) 0.2534(2) 0.2929(4) 0.059(2) Uani d . . . 1.0 . .
C C37 0.1974(8) 0.25533(17) 0.2392(4) 0.051(2) Uani d . . . 1.0 . .
H H37 0.132072 0.236652 0.234596 0.062 Uiso calc U . R 1.0 . .
C C38 0.1856(7) 0.28507(17) 0.1902(4) 0.0463(18) Uani d . . . 1.0 . .
H H38 0.110992 0.286297 0.15355 0.056 Uiso calc U . R 1.0 . .
C C39 0.7300(7) 0.3948(3) 0.3785(4) 0.082(3) Uani d . . . 1.0 . .
H H39A 0.756708 0.373705 0.409338 0.123 Uiso calc U . R 1.0 . .
H H39B 0.682472 0.412149 0.40647 0.123 Uiso calc U . R 1.0 . .
H H39C 0.80959 0.406412 0.363198 0.123 Uiso calc U . R 1.0 . .
C C40 0.3245(9) 0.2215(2) 0.3432(5) 0.092(3) Uani d . . . 1.0 . .
H H40A 0.257251 0.202834 0.328509 0.137 Uiso calc U . R 1.0 . .
H H40B 0.316836 0.229121 0.393653 0.137 Uiso calc U . R 1.0 . .
H H40C 0.413733 0.211467 0.340375 0.137 Uiso calc U . R 1.0 . .
C C41 0.2409(7) 0.40798(18) 0.2453(3) 0.0457(18) Uani d . . . 1.0 . .
H H41A 0.335273 0.414973 0.243964 0.055 Uiso calc U . R 1.0 . .
H H41B 0.237774 0.390326 0.285742 0.055 Uiso calc U . R 1.0 . .
C C42 0.1622(7) 0.4411(2) 0.2611(4) 0.0525(19) Uani d . . . 1.0 . .
H H42A 0.192837 0.449951 0.311212 0.063 Uiso calc U . R 1.0 . .
H H42B 0.178361 0.460587 0.226061 0.063 Uiso calc U . R 1.0 . .
C C43 0.0190(7) 0.43329(17) 0.2552(3) 0.0445(17) Uani d . . . 1.0 . .
H H43A -0.000188 0.417845 0.296851 0.053 Uiso calc U . R 1.0 . .
H H43B -0.031538 0.456222 0.257364 0.053 Uiso calc U . R 1.0 . .
C C44 0.0664(6) 0.39525(16) 0.1519(3) 0.0330(15) Uani d . . . 1.0 . .
C C45 0.0172(6) 0.37678(16) 0.0805(3) 0.0308(14) Uani d . . . 1.0 . .
C C46 -0.1590(7) 0.36764(19) -0.0221(3) 0.0491(18) Uani d . . . 1.0 . .
H H46A -0.222509 0.384368 -0.050324 0.059 Uiso calc U . R 1.0 . .
H H46B -0.206244 0.344704 -0.013984 0.059 Uiso calc U . R 1.0 . .
C C47 -0.0436(7) 0.36048(18) -0.0629(3) 0.0466(18) Uani d . . . 1.0 . .
H H47A -0.004352 0.383813 -0.076405 0.056 Uiso calc U . R 1.0 . .
H H47B -0.074033 0.347202 -0.108711 0.056 Uiso calc U . R 1.0 . .
C C48 0.0607(6) 0.33848(16) -0.0173(3) 0.0392(16) Uani d . . . 1.0 . .
H H48A 0.026016 0.313652 -0.011398 0.047 Uiso calc U . R 1.0 . .
H H48B 0.140728 0.336526 -0.04356 0.047 Uiso calc U . R 1.0 . .
C C49 0.3264(6) 0.42659(15) 0.0278(3) 0.0384(16) Uani d . . . 1.0 . .
H H49A 0.397676 0.440182 0.057847 0.046 Uiso calc U . R 1.0 . .
H H49B 0.241248 0.431436 0.047879 0.046 Uiso calc U . R 1.0 . .
C C50 0.3158(7) 0.44019(17) -0.0507(4) 0.0499(19) Uani d . . . 1.0 . .
H H50A 0.236822 0.429378 -0.07984 0.06 Uiso calc U . R 1.0 . .
H H50B 0.305696 0.466917 -0.051735 0.06 Uiso calc U . R 1.0 . .
C C51 0.4418(7) 0.42942(16) -0.0830(4) 0.0442(17) Uani d . . . 1.0 . .
H H51A 0.433834 0.436086 -0.135562 0.053 Uiso calc U . R 1.0 . .
H H51B 0.519535 0.442394 -0.057261 0.053 Uiso calc U . R 1.0 . .
C C52 0.4148(6) 0.37334(15) -0.0176(3) 0.0322(15) Uani d . . . 1.0 . .
C C53 0.4343(6) 0.33249(16) -0.0114(3) 0.0368(16) Uani d . . . 1.0 . .
C C54 0.488(3) 0.2758(7) -0.0739(14) 0.039(2) Uani d . P . 0.320(15) G 1
H H54A 0.562123 0.265916 -0.098592 0.047 Uiso calc U P R 0.320(15) G 1
H H54B 0.401479 0.268996 -0.101938 0.047 Uiso calc U P R 0.320(15) G 1
C C55 0.497(3) 0.2625(5) 0.0158(13) 0.039(2) Uani d . P . 0.320(15) G 1
H H55A 0.501658 0.235676 0.01945 0.047 Uiso calc U P R 0.320(15) G 1
H H55B 0.578314 0.272716 0.044204 0.047 Uiso calc U P R 0.320(15) G 1
C C56 0.383(3) 0.2754(8) 0.0430(18) 0.039(2) Uani d . P . 0.320(15) G 1
H H56A 0.379015 0.266181 0.093371 0.047 Uiso calc U P R 0.320(15) G 1
H H56B 0.302285 0.266814 0.011715 0.047 Uiso calc U P R 0.320(15) G 1
C C54A 0.4149(16) 0.2793(4) 0.0569(9) 0.056(3) Uani d . P . 0.680(15) G -1
H H54C 0.345007 0.268395 0.083545 0.068 Uiso calc U P R 0.680(15) G -1
H H54D 0.501577 0.276817 0.08784 0.068 Uiso calc U P R 0.680(15) G -1
C C55A 0.4205(15) 0.2584(3) -0.0189(8) 0.056(3) Uani d . P . 0.680(15) G -1
H H55C 0.439061 0.232325 -0.010135 0.068 Uiso calc U P R 0.680(15) G -1
H H55D 0.334853 0.260944 -0.050804 0.068 Uiso calc U P R 0.680(15) G -1
C C56A 0.5299(13) 0.2757(3) -0.0531(8) 0.056(3) Uani d . P . 0.680(15) G -1
H H56C 0.537485 0.264536 -0.101494 0.068 Uiso calc U P R 0.680(15) G -1
H H56D 0.615649 0.272308 -0.021714 0.068 Uiso calc U P R 0.680(15) G -1
N N1_1 1.3210(17) 0.2029(3) 0.8192(12) 0.219(11) Uani d . . . 1.0 . .
C C1_1 1.339(3) 0.1879(5) 0.7510(19) 0.247(19) Uani d . . . 1.0 . .
C C2_1 1.305(3) 0.1776(5) 0.6890(13) 0.29(2) Uani d . . . 1.0 . .
H H2A_1 1.364126 0.157882 0.676966 0.434 Uiso calc U . R 1.0 . .
H H2B_1 1.311659 0.197823 0.654794 0.434 Uiso calc U . R 1.0 . .
H H2C_1 1.213151 0.16891 0.685033 0.434 Uiso calc U . R 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N8 Co1 N4 . . 97.61(19) ?
N8 Co1 N7 . . 77.31(19) ?
N4 Co1 N7 . . 91.07(18) ?
N8 Co1 N3 . . 173.7(2) ?
N4 Co1 N3 . . 76.76(18) ?
N7 Co1 N3 . . 99.82(18) ?
N8 Co1 N2 . . 98.78(18) ?
N4 Co1 N2 . . 98.39(18) ?
N7 Co1 N2 . . 170.21(18) ?
N3 Co1 N2 . . 84.93(18) ?
N8 Co1 N1 . . 90.13(19) ?
N4 Co1 N1 . . 170.62(18) ?
N7 Co1 N1 . . 95.81(18) ?
N3 Co1 N1 . . 95.74(18) ?
N2 Co1 N1 . . 75.09(18) ?
N17 Co2 N14 . . 88.92(18) ?
N17 Co2 N18 . . 76.71(18) ?
N14 Co2 N18 . . 99.9(2) ?
N17 Co2 N11 . . 94.25(19) ?
N14 Co2 N11 . . 165.7(2) ?
N18 Co2 N11 . . 94.4(2) ?
N17 Co2 N13 . . 100.61(18) ?
N14 Co2 N13 . . 76.93(19) ?
N18 Co2 N13 . . 176.0(2) ?
N11 Co2 N13 . . 88.8(2) ?
N17 Co2 N12 . . 165.67(19) ?
N14 Co2 N12 . . 103.0(2) ?
N18 Co2 N12 . . 93.25(19) ?
N11 Co2 N12 . . 76.1(2) ?
N13 Co2 N12 . . 89.91(19) ?
C5 N1 C1 . . 118.3(5) ?
C5 N1 Co1 . . 117.4(4) ?
C1 N1 Co1 . . 124.3(4) ?
C6 N2 C10 . . 117.9(5) ?
C6 N2 Co1 . . 116.9(4) ?
C10 N2 Co1 . . 124.2(4) ?
C16 N3 C13 . . 114.6(7) ?
C16 N3 C13A . . 119.6(16) ?
C13 N3 C13A . . 13.7(13) ?
C16 N3 Co1 . . 116.9(4) ?
C13 N3 Co1 . . 127.0(7) ?
C13A N3 Co1 . . 123.5(15) ?
C17 N4 C20 . . 117.1(5) ?
C17 N4 Co1 . . 116.2(4) ?
C20 N4 Co1 . . 126.3(4) ?
C16 N5 C15 . . 122.0(7) ?
C16 N5 C15A . . 115.8(14) ?
C15 N5 C15A . . 18.2(11) ?
C16 N5 H5 . . 119.0 ?
C15 N5 H5 . . 119.0 ?
C15A N5 H5 . . 122.0 ?
C17 N6 C18 . . 120.9(5) ?
C17 N6 H6 . . 119.5 ?
C18 N6 H6 . . 119.5 ?
C24 N7 C21 . . 118.1(5) ?
C24 N7 Co1 . . 115.6(4) ?
C21 N7 Co1 . . 125.8(4) ?
C25 N8 C28 . . 117.6(5) ?
C25 N8 Co1 . . 115.6(4) ?
C28 N8 Co1 . . 126.8(4) ?
C24 N9 C23 . . 121.4(5) ?
C24 N9 H9A . . 119.3 ?
C23 N9 H9A . . 119.3 ?
C25 N10 C26 . . 121.1(5) ?
C25 N10 H10A . . 119.4 ?
C26 N10 H10A . . 119.4 ?
C33 N11 C29 . . 116.3(6) ?
C33 N11 Co2 . . 116.3(4) ?
C29 N11 Co2 . . 124.1(4) ?
C38 N12 C34 . . 118.3(6) ?
C38 N12 Co2 . . 125.5(5) ?
C34 N12 Co2 . . 115.8(4) ?
C44 N13 C41 . . 116.7(5) ?
C44 N13 Co2 . . 114.8(4) ?
C41 N13 Co2 . . 128.1(4) ?
C45 N14 C48 . . 117.4(5) ?
C45 N14 Co2 . . 116.1(4) ?
C48 N14 Co2 . . 125.0(4) ?
C44 N15 C43 . . 120.3(5) ?
C44 N15 H15 . . 119.9 ?
C43 N15 H15 . . 119.9 ?
C45 N16 C46 . . 121.6(5) ?
C45 N16 H16 . . 119.2 ?
C46 N16 H16 . . 119.2 ?
C52 N17 C49 . . 117.2(5) ?
C52 N17 Co2 . . 117.4(4) ?
C49 N17 Co2 . . 125.0(4) ?
C53 N18 C54A . . 116.8(8) ?
C53 N18 C56 . . 115.1(13) ?
C54A N18 C56 . . 15.4(13) ?
C53 N18 Co2 . . 116.2(4) ?
C54A N18 Co2 . . 126.5(8) ?
C56 N18 Co2 . . 127.8(13) ?
C52 N19 C51 . . 118.9(5) ?
C53 N20 C54 . . 121.1(12) ?
C53 N20 C56A . . 118.8(7) ?
C54 N20 C56A . . 20.7(10) ?
N1 C1 C2 . . 122.0(6) ?
N1 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C3 C2 C1 . . 120.5(6) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 116.8(6) ?
C2 C3 C11 . . 121.7(6) ?
C4 C3 C11 . . 121.5(6) ?
C5 C4 C3 . . 120.7(6) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
N1 C5 C4 . . 121.7(5) ?
N1 C5 C6 . . 114.6(5) ?
C4 C5 C6 . . 123.7(5) ?
N2 C6 C7 . . 121.8(5) ?
N2 C6 C5 . . 115.4(5) ?
C7 C6 C5 . . 122.8(5) ?
C8 C7 C6 . . 120.6(6) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C9 . . 116.8(5) ?
C7 C8 C12 . . 122.0(6) ?
C9 C8 C12 . . 121.2(5) ?
C10 C9 C8 . . 120.1(5) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
N2 C10 C9 . . 122.8(6) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
C3 C11 H11A . . 109.5 ?
C3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14A C13 N3 . . 122.8(15) ?
C14A C13 C14 . . 33.4(15) ?
N3 C13 C14 . . 110.6(12) ?
C14A C13 H13A . . 122.8 ?
N3 C13 H13A . . 109.5 ?
C14 C13 H13A . . 109.5 ?
C14A C13 H13B . . 76.2 ?
N3 C13 H13B . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
C14A C14 C15A . . 94.(3) ?
C14A C14 C15 . . 76.3(19) ?
C15A C14 C15 . . 17.2(16) ?
C14A C14 C13A . . 69.(2) ?
C15A C14 C13A . . 127.(2) ?
C15 C14 C13A . . 118.7(16) ?
C14A C14 C13 . . 56.7(18) ?
C15A C14 C13 . . 119.2(18) ?
C15 C14 C13 . . 108.3(12) ?
C13A C14 C13 . . 13.5(13) ?
C14A C14 H14A . . 79.2 ?
C15A C14 H14A . . 114.3 ?
C15 C14 H14A . . 110.0 ?
C13A C14 H14A . . 111.1 ?
C13 C14 H14A . . 110.0 ?
C14A C14 H14B . . 166.7 ?
C15A C14 H14B . . 93.1 ?
C15 C14 H14B . . 110.0 ?
C13A C14 H14B . . 97.5 ?
C13 C14 H14B . . 110.0 ?
H14A C14 H14B . . 108.4 ?
N5 C15 C14 . . 107.9(9) ?
N5 C15 C14A . . 110.7(11) ?
C14 C15 C14A . . 32.0(11) ?
N5 C15 H15A . . 110.1 ?
C14 C15 H15A . . 110.1 ?
C14A C15 H15A . . 79.8 ?
N5 C15 H15B . . 110.1 ?
C14 C15 H15B . . 110.1 ?
C14A C15 H15B . . 131.9 ?
H15A C15 H15B . . 108.4 ?
C14A C13A N3 . . 110.(2) ?
C14A C13A C14 . . 32.9(14) ?
N3 C13A C14 . . 110.(2) ?
C14A C13A H13C . . 109.6 ?
N3 C13A H13C . . 109.6 ?
C14 C13A H13C . . 133.7 ?
C14A C13A H13D . . 109.6 ?
N3 C13A H13D . . 109.6 ?
C14 C13A H13D . . 79.5 ?
H13C C13A H13D . . 108.1 ?
C14 C14A C13 . . 90.(3) ?
C14 C14A C13A . . 78.(3) ?
C13 C14A C13A . . 13.2(18) ?
C14 C14A C15 . . 72.(2) ?
C13 C14A C15 . . 121.3(18) ?
C13A C14A C15 . . 121.(2) ?
C14 C14A C15A . . 54.(2) ?
C13 C14A C15A . . 116.(2) ?
C13A C14A C15A . . 111.(3) ?
C15 C14A C15A . . 18.0(11) ?
C14 C14A H14C . . 83.1 ?
C13 C14A H14C . . 116.6 ?
C13A C14A H14C . . 109.4 ?
C15 C14A H14C . . 115.7 ?
C15A C14A H14C . . 109.4 ?
C14 C14A H14D . . 162.9 ?
C13 C14A H14D . . 96.3 ?
C13A C14A H14D . . 109.4 ?
C15 C14A H14D . . 91.4 ?
C15A C14A H14D . . 109.4 ?
H14C C14A H14D . . 108.0 ?
C14 C15A N5 . . 116.(2) ?
C14 C15A C14A . . 32.7(14) ?
N5 C15A C14A . . 105.(2) ?
C14 C15A H15C . . 125.8 ?
N5 C15A H15C . . 110.8 ?
C14A C15A H15C . . 110.8 ?
C14 C15A H15D . . 78.1 ?
N5 C15A H15D . . 110.8 ?
C14A C15A H15D . . 110.8 ?
H15C C15A H15D . . 108.9 ?
N3 C16 N5 . . 127.4(5) ?
N3 C16 C17 . . 114.5(5) ?
N5 C16 C17 . . 118.0(5) ?
N4 C17 N6 . . 126.3(5) ?
N4 C17 C16 . . 115.3(5) ?
N6 C17 C16 . . 118.4(5) ?
N6 C18 C19 . . 108.5(5) ?
N6 C18 H18A . . 110.0 ?
C19 C18 H18A . . 110.0 ?
N6 C18 H18B . . 110.0 ?
C19 C18 H18B . . 110.0 ?
H18A C18 H18B . . 108.4 ?
C18 C19 C20 . . 108.7(5) ?
C18 C19 H19A . . 109.9 ?
C20 C19 H19A . . 109.9 ?
C18 C19 H19B . . 109.9 ?
C20 C19 H19B . . 109.9 ?
H19A C19 H19B . . 108.3 ?
N4 C20 C19 . . 112.3(5) ?
N4 C20 H20A . . 109.1 ?
C19 C20 H20A . . 109.1 ?
N4 C20 H20B . . 109.1 ?
C19 C20 H20B . . 109.1 ?
H20A C20 H20B . . 107.9 ?
N7 C21 C22 . . 113.5(5) ?
N7 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
N7 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C21 C22 C23 . . 111.1(6) ?
C21 C22 H22A . . 109.4 ?
C23 C22 H22A . . 109.4 ?
C21 C22 H22B . . 109.4 ?
C23 C22 H22B . . 109.4 ?
H22A C22 H22B . . 108.0 ?
N9 C23 C22 . . 108.4(5) ?
N9 C23 H23A . . 110.0 ?
C22 C23 H23A . . 110.0 ?
N9 C23 H23B . . 110.0 ?
C22 C23 H23B . . 110.0 ?
H23A C23 H23B . . 108.4 ?
N7 C24 N9 . . 125.3(6) ?
N7 C24 C25 . . 115.0(5) ?
N9 C24 C25 . . 119.7(5) ?
N8 C25 N10 . . 125.7(6) ?
N8 C25 C24 . . 116.2(5) ?
N10 C25 C24 . . 118.1(5) ?
N10 C26 C27 . . 109.5(6) ?
N10 C26 H26A . . 109.8 ?
C27 C26 H26A . . 109.8 ?
N10 C26 H26B . . 109.8 ?
C27 C26 H26B . . 109.8 ?
H26A C26 H26B . . 108.2 ?
C26 C27 C28 . . 112.9(6) ?
C26 C27 H27A . . 109.0 ?
C28 C27 H27A . . 109.0 ?
C26 C27 H27B . . 109.0 ?
C28 C27 H27B . . 109.0 ?
H27A C27 H27B . . 107.8 ?
N8 C28 C27 . . 113.7(6) ?
N8 C28 H28A . . 108.8 ?
C27 C28 H28A . . 108.8 ?
N8 C28 H28B . . 108.8 ?
C27 C28 H28B . . 108.8 ?
H28A C28 H28B . . 107.7 ?
N11 C29 C30 . . 123.8(6) ?
N11 C29 H29 . . 118.1 ?
C30 C29 H29 . . 118.1 ?
C29 C30 C31 . . 120.8(7) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C30 C31 C32 . . 115.5(7) ?
C30 C31 C39 . . 122.3(8) ?
C32 C31 C39 . . 122.3(7) ?
C33 C32 C31 . . 120.2(7) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
N11 C33 C32 . . 123.5(7) ?
N11 C33 C34 . . 113.5(6) ?
C32 C33 C34 . . 123.0(6) ?
N12 C34 C35 . . 122.3(7) ?
N12 C34 C33 . . 114.6(6) ?
C35 C34 C33 . . 123.1(7) ?
C34 C35 C36 . . 119.4(7) ?
C34 C35 H35 . . 120.3 ?
C36 C35 H35 . . 120.3 ?
C37 C36 C35 . . 118.1(6) ?
C37 C36 C40 . . 122.2(8) ?
C35 C36 C40 . . 119.6(8) ?
C36 C37 C38 . . 120.1(7) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
N12 C38 C37 . . 121.6(7) ?
N12 C38 H38 . . 119.2 ?
C37 C38 H38 . . 119.2 ?
C31 C39 H39A . . 109.5 ?
C31 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C31 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C36 C40 H40A . . 109.5 ?
C36 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C36 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N13 C41 C42 . . 113.0(5) ?
N13 C41 H41A . . 109.0 ?
C42 C41 H41A . . 109.0 ?
N13 C41 H41B . . 109.0 ?
C42 C41 H41B . . 109.0 ?
H41A C41 H41B . . 107.8 ?
C43 C42 C41 . . 111.4(6) ?
C43 C42 H42A . . 109.4 ?
C41 C42 H42A . . 109.4 ?
C43 C42 H42B . . 109.4 ?
C41 C42 H42B . . 109.4 ?
H42A C42 H42B . . 108.0 ?
N15 C43 C42 . . 110.0(5) ?
N15 C43 H43A . . 109.7 ?
C42 C43 H43A . . 109.7 ?
N15 C43 H43B . . 109.7 ?
C42 C43 H43B . . 109.7 ?
H43A C43 H43B . . 108.2 ?
N13 C44 N15 . . 126.3(6) ?
N13 C44 C45 . . 115.8(5) ?
N15 C44 C45 . . 117.9(5) ?
N14 C45 N16 . . 124.9(6) ?
N14 C45 C44 . . 115.8(5) ?
N16 C45 C44 . . 119.3(5) ?
N16 C46 C47 . . 107.5(5) ?
N16 C46 H46A . . 110.2 ?
C47 C46 H46A . . 110.2 ?
N16 C46 H46B . . 110.2 ?
C47 C46 H46B . . 110.2 ?
H46A C46 H46B . . 108.5 ?
C46 C47 C48 . . 110.8(5) ?
C46 C47 H47A . . 109.5 ?
C48 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 108.1 ?
N14 C48 C47 . . 112.8(5) ?
N14 C48 H48A . . 109.0 ?
C47 C48 H48A . . 109.0 ?
N14 C48 H48B . . 109.0 ?
C47 C48 H48B . . 109.0 ?
H48A C48 H48B . . 107.8 ?
N17 C49 C50 . . 112.4(5) ?
N17 C49 H49A . . 109.1 ?
C50 C49 H49A . . 109.1 ?
N17 C49 H49B . . 109.1 ?
C50 C49 H49B . . 109.1 ?
H49A C49 H49B . . 107.8 ?
C51 C50 C49 . . 108.4(5) ?
C51 C50 H50A . . 110.0 ?
C49 C50 H50A . . 110.0 ?
C51 C50 H50B . . 110.0 ?
C49 C50 H50B . . 110.0 ?
H50A C50 H50B . . 108.4 ?
N19 C51 C50 . . 108.8(5) ?
N19 C51 H51A . . 109.9 ?
C50 C51 H51A . . 109.9 ?
N19 C51 H51B . . 109.9 ?
C50 C51 H51B . . 109.9 ?
H51A C51 H51B . . 108.3 ?
N17 C52 N19 . . 127.7(5) ?
N17 C52 C53 . . 114.8(5) ?
N19 C52 C53 . . 117.4(5) ?
N18 C53 N20 . . 126.9(5) ?
N18 C53 C52 . . 114.7(5) ?
N20 C53 C52 . . 118.3(5) ?
C56A C54 C55A . . 84.(4) ?
C56A C54 N20 . . 82.(4) ?
C55A C54 N20 . . 112.1(18) ?
C56A C54 C55 . . 51.(4) ?
C55A C54 C55 . . 34.0(9) ?
N20 C54 C55 . . 98.6(17) ?
C56A C54 H54A . . 75.2 ?
C55A C54 H54A . . 127.4 ?
N20 C54 H54A . . 112.0 ?
C55 C54 H54A . . 112.0 ?
C56A C54 H54B . . 160.7 ?
C55A C54 H54B . . 78.1 ?
N20 C54 H54B . . 112.0 ?
C55 C54 H54B . . 112.0 ?
H54A C54 H54B . . 109.7 ?
C55A C55 C54A . . 86.(2) ?
C55A C55 C56 . . 69.5(19) ?
C54A C55 C56 . . 17.2(15) ?
C55A C55 C56A . . 73.5(18) ?
C54A C55 C56A . . 124.2(17) ?
C56 C55 C56A . . 119.(2) ?
C55A C55 C54 . . 56.8(16) ?
C54A C55 C54 . . 116.(2) ?
C56 C55 C54 . . 107.(2) ?
C56A C55 C54 . . 16.8(11) ?
C55A C55 H55A . . 85.1 ?
C54A C55 H55A . . 116.7 ?
C56 C55 H55A . . 110.3 ?
C56A C55 H55A . . 112.8 ?
C54 C55 H55A . . 110.3 ?
C55A C55 H55B . . 164.6 ?
C54A C55 H55B . . 93.2 ?
C56 C55 H55B . . 110.3 ?
C56A C55 H55B . . 94.3 ?
C54 C55 H55B . . 110.3 ?
H55A C55 H55B . . 108.6 ?
C55A C56 C55 . . 40.1(14) ?
C55A C56 N18 . . 117.(2) ?
C55 C56 N18 . . 109.(2) ?
C55A C56 H56A . . 130.7 ?
C55 C56 H56A . . 109.8 ?
N18 C56 H56A . . 109.8 ?
C55A C56 H56B . . 70.5 ?
C55 C56 H56B . . 109.8 ?
N18 C56 H56B . . 109.8 ?
H56A C56 H56B . . 108.3 ?
C55 C54A N18 . . 118.9(14) ?
C55 C54A C55A . . 36.7(11) ?
N18 C54A C55A . . 110.5(12) ?
C55 C54A H54C . . 127.9 ?
N18 C54A H54C . . 109.6 ?
C55A C54A H54C . . 109.6 ?
C55 C54A H54D . . 73.3 ?
N18 C54A H54D . . 109.6 ?
C55A C54A H54D . . 109.6 ?
H54C C54A H54D . . 108.1 ?
C55 C55A C56 . . 70.(2) ?
C55 C55A C54 . . 89.2(19) ?
C56 C55A C54 . . 125.1(17) ?
C55 C55A C56A . . 68.2(15) ?
C56 C55A C56A . . 116.4(16) ?
C54 C55A C56A . . 21.2(11) ?
C55 C55A C54A . . 56.9(15) ?
C56 C55A C54A . . 13.8(14) ?
C54 C55A C54A . . 117.9(14) ?
C56A C55A C54A . . 105.6(12) ?
C55 C55A H55C . . 85.4 ?
C56 C55A H55C . . 111.7 ?
C54 C55A H55C . . 116.9 ?
C56A C55A H55C . . 110.6 ?
C54A C55A H55C . . 110.6 ?
C55 C55A H55D . . 164.6 ?
C56 C55A H55D . . 97.9 ?
C54 C55A H55D . . 89.7 ?
C56A C55A H55D . . 110.6 ?
C54A C55A H55D . . 110.6 ?
H55C C55A H55D . . 108.8 ?
C54 C56A C55 . . 113.(4) ?
C54 C56A C55A . . 75.(4) ?
C55 C56A C55A . . 38.3(10) ?
C54 C56A N20 . . 78.(4) ?
C55 C56A N20 . . 111.6(12) ?
C55A C56A N20 . . 108.4(10) ?
C54 C56A H56C . . 60.2 ?
C55 C56A H56C . . 134.5 ?
C55A C56A H56C . . 110.0 ?
N20 C56A H56C . . 110.0 ?
C54 C56A H56D . . 168.4 ?
C55 C56A H56D . . 73.5 ?
C55A C56A H56D . . 110.0 ?
N20 C56A H56D . . 110.0 ?
H56C C56A H56D . . 108.4 ?
C2_1 C1_1 N1_1 . . 156.(3) ?
C1_1 C2_1 H2A_1 . . 109.5 ?
C1_1 C2_1 H2B_1 . . 109.5 ?
H2A_1 C2_1 H2B_1 . . 109.5 ?
C1_1 C2_1 H2C_1 . . 109.5 ?
H2A_1 C2_1 H2C_1 . . 109.5 ?
H2B_1 C2_1 H2C_1 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Br1A . 0.73(3) ?
Br2 Br2A . 0.70(10) ?
Br3 Br3A . 0.74(2) ?
Br4 Br4A . 0.59(4) ?
Co1 N8 . 2.098(5) ?
Co1 N4 . 2.100(5) ?
Co1 N7 . 2.100(4) ?
Co1 N3 . 2.113(5) ?
Co1 N2 . 2.153(5) ?
Co1 N1 . 2.158(5) ?
Co2 N17 . 2.089(5) ?
Co2 N14 . 2.099(5) ?
Co2 N18 . 2.105(5) ?
Co2 N11 . 2.137(5) ?
Co2 N13 . 2.141(5) ?
Co2 N12 . 2.156(5) ?
N1 C5 . 1.339(7) ?
N1 C1 . 1.348(7) ?
N2 C6 . 1.338(7) ?
N2 C10 . 1.344(7) ?
N3 C16 . 1.287(7) ?
N3 C13 . 1.488(15) ?
N3 C13A . 1.51(3) ?
N4 C17 . 1.306(7) ?
N4 C20 . 1.469(7) ?
N5 C16 . 1.340(7) ?
N5 C15 . 1.442(12) ?
N5 C15A . 1.55(3) ?
N5 H5 . 0.88 ?
N6 C17 . 1.341(7) ?
N6 C18 . 1.460(7) ?
N6 H6 . 0.88 ?
N7 C24 . 1.301(7) ?
N7 C21 . 1.439(7) ?
N8 C25 . 1.288(7) ?
N8 C28 . 1.452(8) ?
N9 C24 . 1.345(7) ?
N9 C23 . 1.456(8) ?
N9 H9A . 0.88 ?
N10 C25 . 1.363(7) ?
N10 C26 . 1.465(8) ?
N10 H10A . 0.88 ?
N11 C33 . 1.351(8) ?
N11 C29 . 1.367(8) ?
N12 C38 . 1.343(8) ?
N12 C34 . 1.359(8) ?
N13 C44 . 1.290(7) ?
N13 C41 . 1.476(8) ?
N14 C45 . 1.293(7) ?
N14 C48 . 1.473(7) ?
N15 C44 . 1.365(7) ?
N15 C43 . 1.461(7) ?
N15 H15 . 0.88 ?
N16 C45 . 1.355(7) ?
N16 C46 . 1.460(7) ?
N16 H16 . 0.88 ?
N17 C52 . 1.281(7) ?
N17 C49 . 1.467(7) ?
N18 C53 . 1.299(7) ?
N18 C54A . 1.454(15) ?
N18 C56 . 1.55(3) ?
N19 C52 . 1.347(7) ?
N19 C51 . 1.464(7) ?
N20 C53 . 1.358(7) ?
N20 C54 . 1.48(3) ?
N20 C56A . 1.502(13) ?
C1 C2 . 1.381(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.380(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.386(8) ?
C3 C11 . 1.511(8) ?
C4 C5 . 1.385(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.491(8) ?
C6 C7 . 1.395(7) ?
C7 C8 . 1.382(8) ?
C7 H7 . 0.95 ?
C8 C9 . 1.384(8) ?
C8 C12 . 1.492(8) ?
C9 C10 . 1.382(8) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14A . 1.28(2) ?
C13 C14 . 1.53(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C14A . 0.84(3) ?
C14 C15A . 1.26(3) ?
C14 C15 . 1.508(19) ?
C14 C13A . 1.52(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C14A . 1.54(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C13A C14A . 1.45(4) ?
C13A H13C . 0.99 ?
C13A H13D . 0.99 ?
C14A C15A . 1.55(5) ?
C14A H14C . 0.99 ?
C14A H14D . 0.99 ?
C15A H15C . 0.99 ?
C15A H15D . 0.99 ?
C16 C17 . 1.519(7) ?
C18 C19 . 1.512(8) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.533(8) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.491(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.504(9) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.501(8) ?
C26 C27 . 1.474(9) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.492(9) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.385(9) ?
C29 H29 . 0.95 ?
C30 C31 . 1.394(9) ?
C30 H30 . 0.95 ?
C31 C32 . 1.435(10) ?
C31 C39 . 1.459(10) ?
C32 C33 . 1.389(9) ?
C32 H32 . 0.95 ?
C33 C34 . 1.504(9) ?
C34 C35 . 1.379(9) ?
C35 C36 . 1.410(10) ?
C35 H35 . 0.95 ?
C36 C37 . 1.362(10) ?
C36 C40 . 1.497(9) ?
C37 C38 . 1.413(9) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.504(9) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.465(9) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.508(8) ?
C46 C47 . 1.481(9) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.503(8) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.518(8) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.517(9) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.520(8) ?
C54 C56A . 0.54(3) ?
C54 C55A . 1.43(3) ?
C54 C55 . 1.71(4) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C55A . 0.96(2) ?
C55 C54A . 1.34(2) ?
C55 C56 . 1.40(4) ?
C55 C56A . 1.43(2) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C55A . 1.39(3) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C54A C55A . 1.60(2) ?
C54A H54C . 0.99 ?
C54A H54D . 0.99 ?
C55A C56A . 1.477(18) ?
C55A H55C . 0.99 ?
C55A H55D . 0.99 ?
C56A H56C . 0.99 ?
C56A H56D . 0.99 ?
N1_1 C1_1 . 1.40(3) ?
C1_1 C2_1 . 1.21(4) ?
C2_1 H2A_1 . 0.98 ?
C2_1 H2B_1 . 0.98 ?
C2_1 H2C_1 . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N6 H6 Br2^b . 0.88 2.54 3.394(5) 165.0 ?
N6 H6 Br2A^b . 0.88 2.14 3.01(6) 169.0 ?
N9 H9A Br1^a . 0.88 2.50 3.367(5) 169.2 ?
N9 H9A Br1A^a . 0.88 2.62 3.481(17) 167.6 ?
N10 H10A Br1^a . 0.88 2.50 3.373(5) 169.4 ?
N10 H10A Br1A^a . 0.88 2.54 3.364(16) 155.3 ?
N15 H15 Br4^d . 0.88 2.64 3.393(6) 144.8 ?
N15 H15 Br4A^d . 0.88 2.46 3.24(2) 148.2 ?
N16 H16 Br4^d . 0.88 2.50 3.326(5) 156.3 ?
N16 H16 Br4A^d . 0.88 2.67 3.53(3) 168.3 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 0.8(9) ?
Co1 N1 C1 C2 . . . . -177.1(5) ?
N1 C1 C2 C3 . . . . -1.7(10) ?
C1 C2 C3 C4 . . . . 1.3(9) ?
C1 C2 C3 C11 . . . . -179.0(6) ?
C2 C3 C4 C5 . . . . -0.1(9) ?
C11 C3 C4 C5 . . . . -179.8(6) ?
C1 N1 C5 C4 . . . . 0.5(8) ?
Co1 N1 C5 C4 . . . . 178.4(4) ?
C1 N1 C5 C6 . . . . -179.5(5) ?
Co1 N1 C5 C6 . . . . -1.5(6) ?
C3 C4 C5 N1 . . . . -0.8(9) ?
C3 C4 C5 C6 . . . . 179.2(5) ?
C10 N2 C6 C7 . . . . 0.4(8) ?
Co1 N2 C6 C7 . . . . 169.4(4) ?
C10 N2 C6 C5 . . . . -178.1(5) ?
Co1 N2 C6 C5 . . . . -9.1(6) ?
N1 C5 C6 N2 . . . . 7.0(7) ?
C4 C5 C6 N2 . . . . -173.0(5) ?
N1 C5 C6 C7 . . . . -171.5(5) ?
C4 C5 C6 C7 . . . . 8.5(8) ?
N2 C6 C7 C8 . . . . -0.2(8) ?
C5 C6 C7 C8 . . . . 178.2(5) ?
C6 C7 C8 C9 . . . . -0.5(8) ?
C6 C7 C8 C12 . . . . -177.8(5) ?
C7 C8 C9 C10 . . . . 0.9(8) ?
C12 C8 C9 C10 . . . . 178.3(6) ?
C6 N2 C10 C9 . . . . 0.0(8) ?
Co1 N2 C10 C9 . . . . -168.1(4) ?
C8 C9 C10 N2 . . . . -0.7(9) ?
C16 N3 C13 C14A . . . . 0.(3) ?
C13A N3 C13 C14A . . . . 114.(10) ?
Co1 N3 C13 C14A . . . . -166.(2) ?
C16 N3 C13 C14 . . . . -35.3(13) ?
C13A N3 C13 C14 . . . . 79.(9) ?
Co1 N3 C13 C14 . . . . 159.0(8) ?
N3 C13 C14 C14A . . . . 119.(2) ?
C14A C13 C14 C15A . . . . -74.(3) ?
N3 C13 C14 C15A . . . . 45.(3) ?
C14A C13 C14 C15 . . . . -59.(2) ?
N3 C13 C14 C15 . . . . 59.8(16) ?
C14A C13 C14 C13A . . . . 159.(8) ?
N3 C13 C14 C13A . . . . -83.(8) ?
C16 N5 C15 C14 . . . . 26.1(16) ?
C15A N5 C15 C14 . . . . -49.(5) ?
C16 N5 C15 C14A . . . . -8.(2) ?
C15A N5 C15 C14A . . . . -83.(6) ?
C14A C14 C15 N5 . . . . -101.(2) ?
C15A C14 C15 N5 . . . . 79.(5) ?
C13A C14 C15 N5 . . . . -44.(2) ?
C13 C14 C15 N5 . . . . -53.1(18) ?
C15A C14 C15 C14A . . . . 180.(100) ?
C13A C14 C15 C14A . . . . 57.(2) ?
C13 C14 C15 C14A . . . . 47.4(18) ?
C16 N3 C13A C14A . . . . 26.(3) ?
C13 N3 C13A C14A . . . . -46.(8) ?
Co1 N3 C13A C14A . . . . -156.(2) ?
C16 N3 C13A C14 . . . . -9.(3) ?
C13 N3 C13A C14 . . . . -81.(9) ?
Co1 N3 C13A C14 . . . . 169.3(12) ?
C15A C14 C13A C14A . . . . -78.(3) ?
C15 C14 C13A C14A . . . . -60.(2) ?
C13 C14 C13A C14A . . . . -19.(7) ?
C14A C14 C13A N3 . . . . 96.(3) ?
C15A C14 C13A N3 . . . . 18.(4) ?
C15 C14 C13A N3 . . . . 36.(3) ?
C13 C14 C13A N3 . . . . 77.(7) ?
C15A C14 C14A C13 . . . . 123.0(17) ?
C15 C14 C14A C13 . . . . 123.2(14) ?
C13A C14 C14A C13 . . . . -5.2(19) ?
C15A C14 C14A C13A . . . . 128.(2) ?
C15 C14 C14A C13A . . . . 128.4(17) ?
C13 C14 C14A C13A . . . . 5.2(19) ?
C15A C14 C14A C15 . . . . -0.2(16) ?
C13A C14 C14A C15 . . . . -128.4(17) ?
C13 C14 C14A C15 . . . . -123.2(14) ?
C15 C14 C14A C15A . . . . 0.2(16) ?
C13A C14 C14A C15A . . . . -128.(2) ?
C13 C14 C14A C15A . . . . -123.0(17) ?
N3 C13 C14A C14 . . . . -78.(3) ?
N3 C13 C14A C13A . . . . -100.(10) ?
C14 C13 C14A C13A . . . . -23.(9) ?
N3 C13 C14A C15 . . . . -9.(5) ?
C14 C13 C14A C15 . . . . 68.(3) ?
N3 C13 C14A C15A . . . . -29.(4) ?
C14 C13 C14A C15A . . . . 49.(3) ?
N3 C13A C14A C14 . . . . -96.(3) ?
N3 C13A C14A C13 . . . . 60.(8) ?
C14 C13A C14A C13 . . . . 157.(9) ?
N3 C13A C14A C15 . . . . -36.(5) ?
C14 C13A C14A C15 . . . . 60.(3) ?
N3 C13A C14A C15A . . . . -53.(4) ?
C14 C13A C14A C15A . . . . 43.(2) ?
N5 C15 C14A C14 . . . . 91.(2) ?
N5 C15 C14A C13 . . . . 12.(4) ?
C14 C15 C14A C13 . . . . -78.(3) ?
N5 C15 C14A C13A . . . . 28.(4) ?
C14 C15 C14A C13A . . . . -63.(3) ?
N5 C15 C14A C15A . . . . 90.(4) ?
C14 C15 C14A C15A . . . . 0.(4) ?
C14A C14 C15A N5 . . . . -76.(3) ?
C15 C14 C15A N5 . . . . -76.(5) ?
C13A C14 C15A N5 . . . . -9.(4) ?
C13 C14 C15A N5 . . . . -22.(3) ?
C15 C14 C15A C14A . . . . -1.(5) ?
C13A C14 C15A C14A . . . . 67.(3) ?
C13 C14 C15A C14A . . . . 53.(2) ?
C16 N5 C15A C14 . . . . -9.(3) ?
C15 N5 C15A C14 . . . . 105.(7) ?
C16 N5 C15A C14A . . . . -42.(3) ?
C15 N5 C15A C14A . . . . 73.(5) ?
C13 C14A C15A C14 . . . . -69.(3) ?
C13A C14A C15A C14 . . . . -56.(3) ?
C15 C14A C15A C14 . . . . 180.(100) ?
C14 C14A C15A N5 . . . . 116.(2) ?
C13 C14A C15A N5 . . . . 47.(4) ?
C13A C14A C15A N5 . . . . 61.(4) ?
C15 C14A C15A N5 . . . . -65.(4) ?
C13 N3 C16 N5 . . . . 5.8(10) ?
C13A N3 C16 N5 . . . . -8.6(17) ?
Co1 N3 C16 N5 . . . . 173.0(5) ?
C13 N3 C16 C17 . . . . -172.0(7) ?
C13A N3 C16 C17 . . . . 173.7(15) ?
Co1 N3 C16 C17 . . . . -4.8(6) ?
C15 N5 C16 N3 . . . . -1.1(11) ?
C15A N5 C16 N3 . . . . 18.5(15) ?
C15 N5 C16 C17 . . . . 176.6(7) ?
C15A N5 C16 C17 . . . . -163.8(13) ?
C20 N4 C17 N6 . . . . 2.8(8) ?
Co1 N4 C17 N6 . . . . 176.0(4) ?
C20 N4 C17 C16 . . . . -178.3(5) ?
Co1 N4 C17 C16 . . . . -5.2(6) ?
C18 N6 C17 N4 . . . . -1.3(9) ?
C18 N6 C17 C16 . . . . 179.9(5) ?
N3 C16 C17 N4 . . . . 6.7(7) ?
N5 C16 C17 N4 . . . . -171.4(5) ?
N3 C16 C17 N6 . . . . -174.4(5) ?
N5 C16 C17 N6 . . . . 7.6(8) ?
C17 N6 C18 C19 . . . . -28.4(8) ?
N6 C18 C19 C20 . . . . 53.5(7) ?
C17 N4 C20 C19 . . . . 25.9(7) ?
Co1 N4 C20 C19 . . . . -146.5(4) ?
C18 C19 C20 N4 . . . . -54.1(7) ?
C24 N7 C21 C22 . . . . 25.3(8) ?
Co1 N7 C21 C22 . . . . -146.2(4) ?
N7 C21 C22 C23 . . . . -51.0(8) ?
C24 N9 C23 C22 . . . . -26.7(8) ?
C21 C22 C23 N9 . . . . 49.7(7) ?
C21 N7 C24 N9 . . . . 0.3(9) ?
Co1 N7 C24 N9 . . . . 172.7(5) ?
C21 N7 C24 C25 . . . . -178.2(5) ?
Co1 N7 C24 C25 . . . . -5.8(6) ?
C23 N9 C24 N7 . . . . 1.1(9) ?
C23 N9 C24 C25 . . . . 179.5(5) ?
C28 N8 C25 N10 . . . . 1.5(9) ?
Co1 N8 C25 N10 . . . . 178.8(5) ?
C28 N8 C25 C24 . . . . -178.3(5) ?
Co1 N8 C25 C24 . . . . -1.1(7) ?
C26 N10 C25 N8 . . . . 0.1(10) ?
C26 N10 C25 C24 . . . . 180.0(6) ?
N7 C24 C25 N8 . . . . 4.6(8) ?
N9 C24 C25 N8 . . . . -174.0(5) ?
N7 C24 C25 N10 . . . . -175.3(5) ?
N9 C24 C25 N10 . . . . 6.1(8) ?
C25 N10 C26 C27 . . . . 22.7(9) ?
N10 C26 C27 C28 . . . . -45.9(9) ?
C25 N8 C28 C27 . . . . -26.3(9) ?
Co1 N8 C28 C27 . . . . 156.7(5) ?
C26 C27 C28 N8 . . . . 49.6(9) ?
C33 N11 C29 C30 . . . . 0.4(9) ?
Co2 N11 C29 C30 . . . . 158.9(5) ?
N11 C29 C30 C31 . . . . -2.2(10) ?
C29 C30 C31 C32 . . . . 3.0(10) ?
C29 C30 C31 C39 . . . . -178.1(7) ?
C30 C31 C32 C33 . . . . -2.3(10) ?
C39 C31 C32 C33 . . . . 178.8(7) ?
C29 N11 C33 C32 . . . . 0.3(9) ?
Co2 N11 C33 C32 . . . . -159.9(5) ?
C29 N11 C33 C34 . . . . -179.0(5) ?
Co2 N11 C33 C34 . . . . 20.8(7) ?
C31 C32 C33 N11 . . . . 0.7(10) ?
C31 C32 C33 C34 . . . . 179.9(6) ?
C38 N12 C34 C35 . . . . 4.5(10) ?
Co2 N12 C34 C35 . . . . -168.4(5) ?
C38 N12 C34 C33 . . . . -176.8(5) ?
Co2 N12 C34 C33 . . . . 10.2(7) ?
N11 C33 C34 N12 . . . . -20.4(8) ?
C32 C33 C34 N12 . . . . 160.3(6) ?
N11 C33 C34 C35 . . . . 158.2(6) ?
C32 C33 C34 C35 . . . . -21.0(10) ?
N12 C34 C35 C36 . . . . -1.5(11) ?
C33 C34 C35 C36 . . . . 180.0(6) ?
C34 C35 C36 C37 . . . . -1.7(11) ?
C34 C35 C36 C40 . . . . 176.3(7) ?
C35 C36 C37 C38 . . . . 1.9(10) ?
C40 C36 C37 C38 . . . . -176.1(6) ?
C34 N12 C38 C37 . . . . -4.3(9) ?
Co2 N12 C38 C37 . . . . 167.9(4) ?
C36 C37 C38 N12 . . . . 1.2(10) ?
C44 N13 C41 C42 . . . . -25.8(8) ?
Co2 N13 C41 C42 . . . . 161.1(4) ?
N13 C41 C42 C43 . . . . 51.9(8) ?
C44 N15 C43 C42 . . . . 24.6(8) ?
C41 C42 C43 N15 . . . . -49.6(7) ?
C41 N13 C44 N15 . . . . -1.2(9) ?
Co2 N13 C44 N15 . . . . 172.8(5) ?
C41 N13 C44 C45 . . . . -179.7(5) ?
Co2 N13 C44 C45 . . . . -5.6(6) ?
C43 N15 C44 N13 . . . . 2.0(9) ?
C43 N15 C44 C45 . . . . -179.6(5) ?
C48 N14 C45 N16 . . . . 7.1(8) ?
Co2 N14 C45 N16 . . . . 174.0(4) ?
C48 N14 C45 C44 . . . . -174.1(5) ?
Co2 N14 C45 C44 . . . . -7.2(6) ?
C46 N16 C45 N14 . . . . -3.0(9) ?
C46 N16 C45 C44 . . . . 178.2(5) ?
N13 C44 C45 N14 . . . . 8.7(8) ?
N15 C44 C45 N14 . . . . -169.9(5) ?
N13 C44 C45 N16 . . . . -172.5(5) ?
N15 C44 C45 N16 . . . . 8.9(8) ?
C45 N16 C46 C47 . . . . -28.4(8) ?
N16 C46 C47 C48 . . . . 53.6(7) ?
C45 N14 C48 C47 . . . . 20.9(7) ?
Co2 N14 C48 C47 . . . . -144.7(4) ?
C46 C47 C48 N14 . . . . -52.3(7) ?
C52 N17 C49 C50 . . . . 24.6(8) ?
Co2 N17 C49 C50 . . . . -149.0(4) ?
N17 C49 C50 C51 . . . . -53.6(7) ?
C52 N19 C51 C50 . . . . -29.6(8) ?
C49 C50 C51 N19 . . . . 54.6(7) ?
C49 N17 C52 N19 . . . . 4.2(9) ?
Co2 N17 C52 N19 . . . . 178.3(5) ?
C49 N17 C52 C53 . . . . -176.1(5) ?
Co2 N17 C52 C53 . . . . -2.0(7) ?
C51 N19 C52 N17 . . . . -1.2(10) ?
C51 N19 C52 C53 . . . . 179.1(5) ?
C54A N18 C53 N20 . . . . 6.4(11) ?
C56 N18 C53 N20 . . . . -10.6(14) ?
Co2 N18 C53 N20 . . . . 179.1(5) ?
C54A N18 C53 C52 . . . . -173.2(8) ?
C56 N18 C53 C52 . . . . 169.8(12) ?
Co2 N18 C53 C52 . . . . -0.4(7) ?
C54 N20 C53 N18 . . . . 19.0(15) ?
C56A N20 C53 N18 . . . . -4.8(12) ?
C54 N20 C53 C52 . . . . -161.4(12) ?
C56A N20 C53 C52 . . . . 174.8(8) ?
N17 C52 C53 N18 . . . . 1.6(8) ?
N19 C52 C53 N18 . . . . -178.6(6) ?
N17 C52 C53 N20 . . . . -178.0(6) ?
N19 C52 C53 N20 . . . . 1.8(9) ?
C53 N20 C54 C56A . . . . -90.(4) ?
C53 N20 C54 C55A . . . . -9.(2) ?
C56A N20 C54 C55A . . . . 80.(4) ?
C53 N20 C54 C55 . . . . -41.9(19) ?
C56A N20 C54 C55 . . . . 48.(3) ?
C56A C54 C55 C55A . . . . -171.(5) ?
N20 C54 C55 C55A . . . . 117.1(19) ?
C56A C54 C55 C54A . . . . 123.(5) ?
C55A C54 C55 C54A . . . . -66.(2) ?
N20 C54 C55 C54A . . . . 51.(3) ?
C56A C54 C55 C56 . . . . 138.(4) ?
C55A C54 C55 C56 . . . . -50.5(19) ?
N20 C54 C55 C56 . . . . 67.(2) ?
C55A C54 C55 C56A . . . . 171.(5) ?
N20 C54 C55 C56A . . . . -72.(4) ?
C54A C55 C56 C55A . . . . 169.(6) ?
C56A C55 C56 C55A . . . . 56.(2) ?
C54 C55 C56 C55A . . . . 43.6(17) ?
C55A C55 C56 N18 . . . . -109.(2) ?
C54A C55 C56 N18 . . . . 60.(5) ?
C56A C55 C56 N18 . . . . -53.(3) ?
C54 C55 C56 N18 . . . . -65.(3) ?
C53 N18 C56 C55A . . . . -6.(2) ?
C54A N18 C56 C55A . . . . -106.(8) ?
Co2 N18 C56 C55A . . . . 163.3(13) ?
C53 N18 C56 C55 . . . . 37.(2) ?
C54A N18 C56 C55 . . . . -63.(6) ?
Co2 N18 C56 C55 . . . . -153.7(17) ?
C55A C55 C54A N18 . . . . -86.(2) ?
C56 C55 C54A N18 . . . . -97.(6) ?
C56A C55 C54A N18 . . . . -19.(4) ?
C54 C55 C54A N18 . . . . -36.(3) ?
C56 C55 C54A C55A . . . . -11.(6) ?
C56A C55 C54A C55A . . . . 67.(3) ?
C54 C55 C54A C55A . . . . 50.1(18) ?
C53 N18 C54A C55 . . . . 5.(2) ?
C56 N18 C54A C55 . . . . 93.(7) ?
Co2 N18 C54A C55 . . . . -166.9(18) ?
C53 N18 C54A C55A . . . . -34.4(14) ?
C56 N18 C54A C55A . . . . 53.(7) ?
Co2 N18 C54A C55A . . . . 153.6(9) ?
C54A C55 C55A C56 . . . . -3.4(17) ?
C56A C55 C55A C56 . . . . -130.6(16) ?
C54 C55 C55A C56 . . . . -128.0(18) ?
C54A C55 C55A C54 . . . . 124.6(14) ?
C56 C55 C55A C54 . . . . 128.0(18) ?
C56A C55 C55A C54 . . . . -2.7(15) ?
C54A C55 C55A C56A . . . . 127.3(13) ?
C56 C55 C55A C56A . . . . 130.6(16) ?
C54 C55 C55A C56A . . . . 2.7(15) ?
C56 C55 C55A C54A . . . . 3.4(17) ?
C56A C55 C55A C54A . . . . -127.3(13) ?
C54 C55 C55A C54A . . . . -124.6(14) ?
N18 C56 C55A C55 . . . . 88.(2) ?
C55 C56 C55A C54 . . . . -74.(2) ?
N18 C56 C55A C54 . . . . 14.(3) ?
C55 C56 C55A C56A . . . . -51.9(18) ?
N18 C56 C55A C56A . . . . 37.(3) ?
C55 C56 C55A C54A . . . . -12.(6) ?
N18 C56 C55A C54A . . . . 77.(6) ?
C56A C54 C55A C55 . . . . 7.(4) ?
N20 C54 C55A C55 . . . . -72.(2) ?
C56A C54 C55A C56 . . . . 72.(5) ?
N20 C54 C55A C56 . . . . -7.(3) ?
C55 C54 C55A C56 . . . . 65.(3) ?
N20 C54 C55A C56A . . . . -79.(4) ?
C55 C54 C55A C56A . . . . -7.(4) ?
C56A C54 C55A C54A . . . . 58.(4) ?
N20 C54 C55A C54A . . . . -21.(3) ?
C55 C54 C55A C54A . . . . 51.3(17) ?
N18 C54A C55A C55 . . . . 111.2(19) ?
C55 C54A C55A C56 . . . . 167.(7) ?
N18 C54A C55A C56 . . . . -82.(7) ?
C55 C54A C55A C54 . . . . -69.(2) ?
N18 C54A C55A C54 . . . . 43.(2) ?
C55 C54A C55A C56A . . . . -50.1(16) ?
N18 C54A C55A C56A . . . . 61.2(17) ?
C55A C54 C56A C55 . . . . -5.(3) ?
N20 C54 C56A C55 . . . . 108.(2) ?
N20 C54 C56A C55A . . . . 113.4(11) ?
C55 C54 C56A C55A . . . . 5.(3) ?
C55A C54 C56A N20 . . . . -113.4(11) ?
C55 C54 C56A N20 . . . . -108.(2) ?
C55A C55 C56A C54 . . . . 8.(4) ?
C54A C55 C56A C54 . . . . -66.(5) ?
C56 C55 C56A C54 . . . . -47.(5) ?
C54A C55 C56A C55A . . . . -74.(3) ?
C56 C55 C56A C55A . . . . -54.(2) ?
C54 C55 C56A C55A . . . . -8.(4) ?
C55A C55 C56A N20 . . . . 92.8(17) ?
C54A C55 C56A N20 . . . . 19.(4) ?
C56 C55 C56A N20 . . . . 38.(3) ?
C54 C55 C56A N20 . . . . 85.(4) ?
C55 C55A C56A C54 . . . . -173.(4) ?
C56 C55A C56A C54 . . . . -120.(4) ?
C54A C55A C56A C54 . . . . -129.(4) ?
C56 C55A C56A C55 . . . . 53.(2) ?
C54 C55A C56A C55 . . . . 173.(4) ?
C54A C55A C56A C55 . . . . 43.8(15) ?
C55 C55A C56A N20 . . . . -101.8(17) ?
C56 C55A C56A N20 . . . . -49.(2) ?
C54 C55A C56A N20 . . . . 71.(4) ?
C54A C55A C56A N20 . . . . -58.0(17) ?
C53 N20 C56A C54 . . . . 102.(4) ?
C53 N20 C56A C55 . . . . -7.(2) ?
C54 N20 C56A C55 . . . . -110.(4) ?
C53 N20 C56A C55A . . . . 33.5(16) ?
C54 N20 C56A C55A . . . . -69.(4) ?
