#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313029.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_4313029
loop_
_publ_author_name
'Arnold L. Rheingold'
'Lev. N. Zakharov'
'Swiatoslaw Trofimenko'
_publ_section_title
;
 The Effect of a 3-Benzyl Group on the Coordination Chemistry of
 Homoscorpionate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              827
_journal_page_last               833
_journal_paper_doi               10.1021/ic0205280
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C58.75 H52 B2 Co N12'
_chemical_formula_weight         1006.67
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.2540(10)
_cell_angle_beta                 92.009(2)
_cell_angle_gamma                105.4600(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4113(8)
_cell_length_b                   11.7946(9)
_cell_length_c                   45.028(3)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.17
_cell_volume                     5272.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            33972
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.38
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         23632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+1.1342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                16758
_reflns_number_total             23632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205280_5.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5273.0(7)
_cod_database_code               4313029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72888(4) -0.89945(3) 0.603320(8) 0.02230(9) Uani 1 1 d . . .
N1 N 0.5252(3) -1.0401(2) 0.55299(5) 0.0299(6) Uani 1 1 d . . .
N2 N 0.6554(2) -1.0198(2) 0.56303(5) 0.0263(5) Uani 1 1 d . . .
N3 N 0.4345(3) -1.0209(2) 0.60323(5) 0.0333(6) Uani 1 1 d . . .
N4 N 0.5503(2) -0.9864(2) 0.62129(5) 0.0291(6) Uani 1 1 d . . .
N5 N 0.4887(3) -0.8471(3) 0.57441(5) 0.0330(6) Uani 1 1 d . . .
N6 N 0.6132(3) -0.7906(2) 0.58750(5) 0.0304(6) Uani 1 1 d . . .
N7 N 1.0261(2) -0.79011(19) 0.60180(5) 0.0212(5) Uani 1 1 d . . .
N8 N 0.9117(2) -0.8115(2) 0.58368(5) 0.0228(5) Uani 1 1 d . . .
N9 N 0.9670(2) -0.96506(19) 0.62987(5) 0.0209(5) Uani 1 1 d . . .
N10 N 0.8387(2) -1.01904(19) 0.61855(5) 0.0224(5) Uani 1 1 d . . .
N11 N 0.9406(2) -0.76890(19) 0.65251(5) 0.0201(5) Uani 1 1 d . . .
N12 N 0.8088(2) -0.7811(2) 0.64448(5) 0.0226(5) Uani 1 1 d . . .
B1 B 0.4326(4) -0.9826(4) 0.57164(8) 0.0358(9) Uani 1 1 d . . .
H1B H 0.3397 -1.0084 0.5619 0.043 Uiso 1 1 calc R . .
B2 B 1.0262(3) -0.8306(3) 0.63291(7) 0.0214(6) Uani 1 1 d . . .
H2B H 1.1197 -0.8083 0.6422 0.026 Uiso 1 1 calc R . .
C1 C 0.7069(3) -1.0866(3) 0.54345(6) 0.0288(7) Uani 1 1 d . . .
H1A H 0.7965 -1.0914 0.5450 0.035 Uiso 1 1 calc R . .
C2 C 0.6119(3) -1.1486(3) 0.52038(7) 0.0360(8) Uani 1 1 d . . .
H2A H 0.6234 -1.2016 0.5036 0.043 Uiso 1 1 calc R . .
C3 C 0.4989(3) -1.1163(3) 0.52721(7) 0.0359(8) Uani 1 1 d . . .
H3A H 0.4155 -1.1430 0.5157 0.043 Uiso 1 1 calc R . .
C4 C 0.5233(3) -1.0419(3) 0.64520(7) 0.0347(7) Uani 1 1 d . . .
H4A H 0.5856 -1.0342 0.6618 0.042 Uiso 1 1 calc R . .
C5 C 0.3924(4) -1.1128(3) 0.64285(8) 0.0431(9) Uani 1 1 d . . .
H5A H 0.3488 -1.1612 0.6569 0.052 Uiso 1 1 calc R . .
C6 C 0.3403(3) -1.0971(3) 0.61593(8) 0.0397(8) Uani 1 1 d . . .
H6A H 0.2517 -1.1342 0.6076 0.048 Uiso 1 1 calc R . .
C7 C 0.6324(4) -0.6755(3) 0.58504(7) 0.0373(8) Uani 1 1 d . . .
H7A H 0.7107 -0.6144 0.5924 0.045 Uiso 1 1 calc R . .
C8 C 0.5213(4) -0.6581(4) 0.57018(8) 0.0478(10) Uani 1 1 d . . .
H8A H 0.5092 -0.5851 0.5655 0.057 Uiso 1 1 calc R . .
C9 C 0.4334(4) -0.7685(4) 0.56380(7) 0.0430(9) Uani 1 1 d . . .
H9A H 0.3475 -0.7865 0.5536 0.052 Uiso 1 1 calc R . .
C10 C 1.1295(3) -0.7238(2) 0.58922(6) 0.0239(6) Uani 1 1 d . . .
H10A H 1.2193 -0.6982 0.5976 0.029 Uiso 1 1 calc R . .
C11 C 1.0852(3) -0.6983(2) 0.56213(6) 0.0230(6) Uani 1 1 d . . .
C12 C 0.9467(3) -0.7567(2) 0.55938(6) 0.0244(6) Uani 1 1 d . . .
C13 C 1.1728(3) -0.6186(3) 0.54369(7) 0.0279(6) Uani 1 1 d . . .
C14 C 1.1958(3) -0.6548(3) 0.51413(7) 0.0327(7) Uani 1 1 d . . .
H14A H 1.1506 -0.7325 0.5046 0.039 Uiso 1 1 calc R . .
C15 C 1.2846(3) -0.5775(3) 0.49857(7) 0.0404(8) Uani 1 1 d . . .
H15A H 1.2992 -0.6030 0.4784 0.048 Uiso 1 1 calc R . .
C16 C 1.3517(3) -0.4648(3) 0.51190(8) 0.0406(8) Uani 1 1 d . . .
H16A H 1.4119 -0.4127 0.5010 0.049 Uiso 1 1 calc R . .
C17 C 1.3306(4) -0.4280(3) 0.54124(8) 0.0396(8) Uani 1 1 d . . .
H17A H 1.3768 -0.3504 0.5507 0.047 Uiso 1 1 calc R . .
C18 C 1.2415(3) -0.5045(3) 0.55697(7) 0.0325(7) Uani 1 1 d . . .
H18A H 1.2274 -0.4784 0.5771 0.039 Uiso 1 1 calc R . .
C19 C 0.8411(3) -0.7578(3) 0.53547(6) 0.0305(7) Uani 1 1 d . . .
H19A H 0.8238 -0.6787 0.5376 0.037 Uiso 1 1 calc R . .
H19B H 0.7572 -0.8166 0.5388 0.037 Uiso 1 1 calc R . .
C20 C 0.8780(3) -0.7876(3) 0.50370(6) 0.0313(7) Uani 1 1 d . . .
C21 C 0.8956(3) -0.8986(3) 0.49388(7) 0.0359(8) Uani 1 1 d . . .
H21A H 0.8822 -0.9573 0.5070 0.043 Uiso 1 1 calc R . .
C22 C 0.9329(3) -0.9239(4) 0.46500(7) 0.0457(9) Uani 1 1 d . . .
H22A H 0.9439 -1.0002 0.4583 0.055 Uiso 1 1 calc R . .
C23 C 0.9538(4) -0.8395(4) 0.44613(8) 0.0565(12) Uani 1 1 d . . .
H23A H 0.9821 -0.8562 0.4266 0.068 Uiso 1 1 calc R . .
C24 C 0.9336(4) -0.7301(5) 0.45551(8) 0.0616(13) Uani 1 1 d . . .
H24A H 0.9454 -0.6724 0.4422 0.074 Uiso 1 1 calc R . .
C25 C 0.8963(3) -0.7037(4) 0.48420(8) 0.0450(9) Uani 1 1 d . . .
H25A H 0.8832 -0.6279 0.4905 0.054 Uiso 1 1 calc R . .
C26 C 1.0266(3) -1.0466(2) 0.63705(6) 0.0225(6) Uani 1 1 d . . .
H26A H 1.1157 -1.0304 0.6454 0.027 Uiso 1 1 calc R . .
C27 C 0.9373(3) -1.1582(2) 0.63024(6) 0.0236(6) Uani 1 1 d . . .
C28 C 0.8206(3) -1.1364(2) 0.61858(6) 0.0227(6) Uani 1 1 d . . .
C29 C 0.9719(3) -1.2698(2) 0.63368(7) 0.0276(7) Uani 1 1 d . . .
C30 C 1.0592(4) -1.2720(3) 0.65746(8) 0.0384(8) Uani 1 1 d . . .
H30A H 1.0867 -1.2051 0.6727 0.046 Uiso 1 1 calc R . .
C31 C 1.1072(5) -1.3700(3) 0.65944(9) 0.0529(11) Uani 1 1 d . . .
H31A H 1.1685 -1.3695 0.6756 0.064 Uiso 1 1 calc R . .
C32 C 1.0649(5) -1.4684(3) 0.63768(10) 0.0538(11) Uani 1 1 d . . .
H32A H 1.0976 -1.5357 0.6388 0.065 Uiso 1 1 calc R . .
C33 C 0.9764(4) -1.4691(3) 0.61460(10) 0.0527(11) Uani 1 1 d . . .
H33A H 0.9473 -1.5373 0.5998 0.063 Uiso 1 1 calc R . .
C34 C 0.9285(4) -1.3711(3) 0.61252(8) 0.0389(8) Uani 1 1 d . . .
H34A H 0.8656 -1.3732 0.5965 0.047 Uiso 1 1 calc R . .
C35 C 0.6887(3) -1.2221(2) 0.60762(6) 0.0269(6) Uani 1 1 d . . .
H35A H 0.7019 -1.2739 0.5896 0.032 Uiso 1 1 calc R . .
H35B H 0.6277 -1.1765 0.6013 0.032 Uiso 1 1 calc R . .
C36 C 0.6204(3) -1.3006(2) 0.62992(6) 0.0247(6) Uani 1 1 d . . .
C37 C 0.5112(4) -1.3939(3) 0.62004(8) 0.0437(9) Uani 1 1 d . . .
H37A H 0.4831 -1.4105 0.5993 0.052 Uiso 1 1 calc R . .
C38 C 0.4406(4) -1.4646(3) 0.63968(9) 0.0593(12) Uani 1 1 d . . .
H38A H 0.3655 -1.5291 0.6323 0.071 Uiso 1 1 calc R . .
C39 C 0.4787(4) -1.4420(3) 0.66973(8) 0.0452(9) Uani 1 1 d . . .
H39A H 0.4303 -1.4899 0.6833 0.054 Uiso 1 1 calc R . .
C40 C 0.5868(4) -1.3497(3) 0.67980(8) 0.0450(9) Uani 1 1 d . . .
H40A H 0.6141 -1.3333 0.7006 0.054 Uiso 1 1 calc R . .
C41 C 0.6577(4) -1.2793(3) 0.66038(7) 0.0408(8) Uani 1 1 d . . .
H41A H 0.7330 -1.2153 0.6680 0.049 Uiso 1 1 calc R . .
C42 C 0.9777(3) -0.6942(2) 0.67824(6) 0.0224(6) Uani 1 1 d . . .
H42A H 1.0641 -0.6724 0.6884 0.027 Uiso 1 1 calc R . .
C43 C 0.8715(3) -0.6538(2) 0.68775(6) 0.0236(6) Uani 1 1 d . . .
C44 C 0.7664(3) -0.7116(2) 0.66589(6) 0.0240(6) Uani 1 1 d . . .
C45 C 0.8743(3) -0.5670(2) 0.71457(6) 0.0265(6) Uani 1 1 d . . .
C46 C 0.8534(4) -0.4570(3) 0.71174(7) 0.0367(8) Uani 1 1 d . . .
H46A H 0.8290 -0.4400 0.6926 0.044 Uiso 1 1 calc R . .
C47 C 0.8683(4) -0.3720(3) 0.73689(8) 0.0440(9) Uani 1 1 d . . .
H47A H 0.8557 -0.2965 0.7347 0.053 Uiso 1 1 calc R . .
C48 C 0.9010(4) -0.3959(3) 0.76502(8) 0.0433(9) Uani 1 1 d . . .
H48A H 0.9106 -0.3372 0.7821 0.052 Uiso 1 1 calc R . .
C49 C 0.9196(4) -0.5045(3) 0.76812(7) 0.0412(9) Uani 1 1 d . . .
H49A H 0.9418 -0.5214 0.7874 0.049 Uiso 1 1 calc R . .
C50 C 0.9062(3) -0.5900(3) 0.74316(7) 0.0356(8) Uani 1 1 d . . .
H50A H 0.9189 -0.6653 0.7456 0.043 Uiso 1 1 calc R . .
C51 C 0.6251(3) -0.7043(3) 0.66491(7) 0.0340(7) Uani 1 1 d . . .
H51A H 0.5854 -0.7312 0.6441 0.041 Uiso 1 1 calc R . .
H51B H 0.6261 -0.6199 0.6700 0.041 Uiso 1 1 calc R . .
C52 C 0.5360(3) -0.7756(3) 0.68548(7) 0.0365(8) Uani 1 1 d . . .
C53 C 0.3988(4) -0.8094(4) 0.67909(9) 0.0591(12) Uani 1 1 d . . .
H53A H 0.3635 -0.7866 0.6618 0.071 Uiso 1 1 calc R . .
C54 C 0.3124(4) -0.8742(5) 0.69668(11) 0.0790(16) Uani 1 1 d . . .
H54A H 0.2189 -0.8955 0.6917 0.095 Uiso 1 1 calc R . .
C55 C 0.3619(5) -0.9082(4) 0.72170(11) 0.0722(14) Uani 1 1 d . . .
H55A H 0.3022 -0.9529 0.7341 0.087 Uiso 1 1 calc R . .
C56 C 0.4989(4) -0.8778(4) 0.72899(9) 0.0602(11) Uani 1 1 d . . .
H56A H 0.5335 -0.9020 0.7462 0.072 Uiso 1 1 calc R . .
C57 C 0.5840(4) -0.8113(3) 0.71065(7) 0.0408(8) Uani 1 1 d . . .
H57A H 0.6777 -0.7898 0.7155 0.049 Uiso 1 1 calc R . .
Co1' Co 0.94836(4) -0.18387(3) 0.878214(8) 0.02326(10) Uani 1 1 d . . .
N1' N 0.7795(3) -0.2473(2) 0.93018(5) 0.0314(6) Uani 1 1 d . . .
N2' N 0.9053(3) -0.2390(2) 0.92073(6) 0.0312(6) Uani 1 1 d . . .
N3' N 0.7208(3) -0.0933(2) 0.90334(5) 0.0282(6) Uani 1 1 d . . .
N4' N 0.8443(3) -0.0545(2) 0.89301(5) 0.0281(6) Uani 1 1 d . . .
N5' N 0.6521(3) -0.3070(2) 0.88011(5) 0.0300(6) Uani 1 1 d . . .
N6' N 0.7587(3) -0.3064(2) 0.86348(5) 0.0268(5) Uani 1 1 d . . .
N7' N 1.1586(2) -0.2726(2) 0.84444(5) 0.0262(5) Uani 1 1 d . . .
N8' N 1.0601(2) -0.3112(2) 0.86308(5) 0.0258(5) Uani 1 1 d . . .
N9' N 1.2329(2) -0.0577(2) 0.86711(5) 0.0273(5) Uani 1 1 d . . .
N10' N 1.1461(2) -0.0627(2) 0.88944(5) 0.0259(5) Uani 1 1 d . . .
N11' N 1.0801(2) -0.1216(2) 0.82072(5) 0.0242(5) Uani 1 1 d . . .
N12' N 0.9631(2) -0.12619(19) 0.83375(5) 0.0238(5) Uani 1 1 d . . .
B1' B 0.6711(4) -0.2221(3) 0.90997(8) 0.0317(8) Uani 1 1 d . . .
H1B' H 0.5853 -0.2341 0.9200 0.038 Uiso 1 1 calc R . .
B2' B 1.1986(4) -0.1441(3) 0.83770(7) 0.0260(7) Uani 1 1 d . . .
H2B' H 1.2773 -0.1314 0.8252 0.031 Uiso 1 1 calc R . .
C1' C 0.9741(4) -0.2632(3) 0.94366(7) 0.0372(8) Uani 1 1 d . . .
H1'A H 1.0649 -0.2647 0.9436 0.045 Uiso 1 1 calc R . .
C2' C 0.8952(4) -0.2858(3) 0.96745(7) 0.0481(10) Uani 1 1 d . . .
H2'A H 0.9205 -0.3050 0.9863 0.058 Uiso 1 1 calc R . .
C3' C 0.7735(4) -0.2749(3) 0.95826(7) 0.0427(9) Uani 1 1 d . . .
H3'A H 0.6975 -0.2850 0.9697 0.051 Uiso 1 1 calc R . .
C4' C 0.8600(4) 0.0596(3) 0.89032(7) 0.0344(7) Uani 1 1 d . . .
H4'A H 0.9376 0.1103 0.8837 0.041 Uiso 1 1 calc R . .
C5' C 0.7465(4) 0.0943(3) 0.89855(7) 0.0379(8) Uani 1 1 d . . .
H5'A H 0.7315 0.1703 0.8985 0.046 Uiso 1 1 calc R . .
C6' C 0.6620(4) -0.0050(3) 0.90672(7) 0.0349(7) Uani 1 1 d . . .
H6'A H 0.5757 -0.0105 0.9137 0.042 Uiso 1 1 calc R . .
C7' C 0.7117(3) -0.3867(3) 0.83929(7) 0.0322(7) Uani 1 1 d . . .
H7'A H 0.7642 -0.4053 0.8235 0.039 Uiso 1 1 calc R . .
C8' C 0.5759(4) -0.4397(3) 0.84010(8) 0.0420(8) Uani 1 1 d . . .
H8'A H 0.5194 -0.4997 0.8257 0.050 Uiso 1 1 calc R . .
C9' C 0.5417(3) -0.3861(3) 0.86627(8) 0.0393(8) Uani 1 1 d . . .
H9'A H 0.4549 -0.4020 0.8734 0.047 Uiso 1 1 calc R . .
C10' C 1.2075(3) -0.3619(2) 0.83330(6) 0.0265(6) Uani 1 1 d . . .
H10B H 1.2759 -0.3563 0.8197 0.032 Uiso 1 1 calc R . .
C11' C 1.1423(3) -0.4638(3) 0.84482(6) 0.0262(6) Uani 1 1 d . . .
C12' C 1.0517(3) -0.4264(2) 0.86378(6) 0.0260(6) Uani 1 1 d . . .
C13' C 1.1674(3) -0.5808(3) 0.83697(7) 0.0301(7) Uani 1 1 d . . .
C14' C 1.2101(4) -0.6095(3) 0.80878(8) 0.0429(9) Uani 1 1 d . . .
H14B H 1.2197 -0.5546 0.7947 0.051 Uiso 1 1 calc R . .
C15' C 1.2391(4) -0.7174(3) 0.80090(9) 0.0532(10) Uani 1 1 d . . .
H15B H 1.2695 -0.7356 0.7817 0.064 Uiso 1 1 calc R . .
C16' C 1.2233(4) -0.7983(3) 0.82113(10) 0.0508(10) Uani 1 1 d . . .
H16B H 1.2426 -0.8722 0.8158 0.061 Uiso 1 1 calc R . .
C17' C 1.1804(4) -0.7718(3) 0.84854(10) 0.0464(9) Uani 1 1 d . . .
H17B H 1.1690 -0.8281 0.8622 0.056 Uiso 1 1 calc R . .
C18' C 1.1528(3) -0.6641(3) 0.85695(8) 0.0387(8) Uani 1 1 d . . .
H18B H 1.1240 -0.6468 0.8764 0.046 Uiso 1 1 calc R . .
C19' C 0.9621(3) -0.4948(3) 0.88442(7) 0.0292(7) Uani 1 1 d . . .
H19C H 0.9147 -0.5740 0.8735 0.035 Uiso 1 1 calc R . .
H19D H 0.8940 -0.4529 0.8902 0.035 Uiso 1 1 calc R . .
C20' C 1.0341(4) -0.5112(3) 0.91257(7) 0.0360(8) Uani 1 1 d . . .
C21' C 1.1665(4) -0.4534(3) 0.92069(8) 0.0454(9) Uani 1 1 d . . .
H21B H 1.2152 -0.4000 0.9083 0.054 Uiso 1 1 calc R . .
C22' C 1.2301(5) -0.4714(4) 0.94648(11) 0.0795(16) Uani 1 1 d . . .
H22B H 1.3219 -0.4317 0.9515 0.095 Uiso 1 1 calc R . .
C23' C 1.1599(7) -0.5469(6) 0.96470(13) 0.130(3) Uani 1 1 d . . .
H23B H 1.2024 -0.5586 0.9826 0.156 Uiso 1 1 calc R . .
C24' C 1.0276(7) -0.6057(6) 0.95689(13) 0.130(3) Uani 1 1 d . . .
H24B H 0.9798 -0.6597 0.9692 0.156 Uiso 1 1 calc R . .
C25' C 0.9643(5) -0.5871(4) 0.93149(9) 0.0698(14) Uani 1 1 d . . .
H25B H 0.8722 -0.6261 0.9267 0.084 Uiso 1 1 calc R . .
C26' C 1.3425(3) 0.0335(3) 0.87500(7) 0.0306(7) Uani 1 1 d . . .
H26B H 1.4168 0.0547 0.8632 0.037 Uiso 1 1 calc R . .
C27' C 1.3303(3) 0.0915(3) 0.90287(7) 0.0329(7) Uani 1 1 d . . .
C28' C 1.2066(3) 0.0269(3) 0.91135(7) 0.0309(7) Uani 1 1 d . . .
C29' C 1.4247(4) 0.2017(3) 0.91823(9) 0.0434(9) Uani 1 1 d . . .
C30' C 1.4941(4) 0.2857(3) 0.90119(11) 0.0570(11) Uani 1 1 d . . .
H30B H 1.4789 0.2717 0.8800 0.068 Uiso 1 1 calc R . .
C31' C 1.5848(5) 0.3895(4) 0.91480(14) 0.0796(16) Uani 1 1 d . . .
H31B H 1.6332 0.4450 0.9029 0.096 Uiso 1 1 calc R . .
C32' C 1.6049(5) 0.4123(4) 0.94566(14) 0.0853(18) Uani 1 1 d . . .
H32B H 1.6664 0.4840 0.9550 0.102 Uiso 1 1 calc R . .
C33' C 1.5365(5) 0.3319(4) 0.96295(12) 0.0754(15) Uani 1 1 d . . .
H33B H 1.5499 0.3479 0.9842 0.091 Uiso 1 1 calc R . .
C34' C 1.4471(4) 0.2264(3) 0.94918(10) 0.0557(11) Uani 1 1 d . . .
H34B H 1.4008 0.1704 0.9612 0.067 Uiso 1 1 calc R . .
C35' C 1.1445(3) 0.0403(3) 0.94056(7) 0.0355(8) Uani 1 1 d . . .
H35C H 1.0476 0.0000 0.9374 0.043 Uiso 1 1 calc R . .
H35D H 1.1548 0.1257 0.9472 0.043 Uiso 1 1 calc R . .
C36' C 1.2045(3) -0.0103(3) 0.96522(7) 0.0354(7) Uani 1 1 d . . .
C37' C 1.1681(4) 0.0116(3) 0.99427(8) 0.0471(9) Uani 1 1 d . . .
H37B H 1.1108 0.0614 0.9984 0.057 Uiso 1 1 calc R . .
C38' C 1.2133(5) -0.0374(4) 1.01731(9) 0.0625(12) Uani 1 1 d . . .
H38B H 1.1856 -0.0229 1.0370 0.075 Uiso 1 1 calc R . .
C39' C 1.2987(5) -0.1076(4) 1.01181(8) 0.0596(12) Uani 1 1 d . . .
H39B H 1.3304 -0.1412 1.0277 0.072 Uiso 1 1 calc R . .
C40' C 1.3378(4) -0.1288(3) 0.98333(8) 0.0504(10) Uani 1 1 d . . .
H40B H 1.3975 -0.1766 0.9795 0.060 Uiso 1 1 calc R . .
C41' C 1.2902(4) -0.0806(3) 0.96008(8) 0.0401(8) Uani 1 1 d . . .
H41B H 1.3172 -0.0963 0.9404 0.048 Uiso 1 1 calc R . .
C42' C 1.0724(3) -0.0925(2) 0.79287(6) 0.0247(6) Uani 1 1 d . . .
H42B H 1.1415 -0.0841 0.7794 0.030 Uiso 1 1 calc R . .
C43' C 0.9476(3) -0.0770(2) 0.78711(6) 0.0248(6) Uani 1 1 d . . .
C44' C 0.8818(3) -0.0994(2) 0.81347(6) 0.0236(6) Uani 1 1 d . . .
C45' C 0.9026(3) -0.0404(2) 0.75929(6) 0.0256(6) Uani 1 1 d . . .
C46' C 0.7723(3) -0.0804(3) 0.74712(7) 0.0321(7) Uani 1 1 d . . .
H46B H 0.7074 -0.1322 0.7571 0.038 Uiso 1 1 calc R . .
C47' C 0.7345(4) -0.0462(3) 0.72048(7) 0.0373(8) Uani 1 1 d . . .
H47B H 0.6442 -0.0738 0.7125 0.045 Uiso 1 1 calc R . .
C48' C 0.8275(4) 0.0273(3) 0.70567(7) 0.0395(8) Uani 1 1 d . . .
H48B H 0.8021 0.0496 0.6873 0.047 Uiso 1 1 calc R . .
C49' C 0.9579(4) 0.0690(3) 0.71752(8) 0.0427(9) Uani 1 1 d . . .
H49B H 1.0223 0.1206 0.7074 0.051 Uiso 1 1 calc R . .
C50' C 0.9952(3) 0.0358(3) 0.74417(7) 0.0365(8) Uani 1 1 d . . .
H50B H 1.0852 0.0653 0.7523 0.044 Uiso 1 1 calc R . .
C51' C 0.7443(3) -0.0915(3) 0.82050(6) 0.0257(6) Uani 1 1 d . . .
H51C H 0.7295 -0.1072 0.8414 0.031 Uiso 1 1 calc R . .
H51D H 0.6777 -0.1542 0.8070 0.031 Uiso 1 1 calc R . .
C52' C 0.7210(3) 0.0283(3) 0.81712(6) 0.0286(7) Uani 1 1 d . . .
C53' C 0.5908(4) 0.0367(3) 0.81360(8) 0.0425(8) Uani 1 1 d . . .
H53B H 0.5183 -0.0329 0.8125 0.051 Uiso 1 1 calc R . .
C54' C 0.5652(4) 0.1454(4) 0.81162(9) 0.0588(11) Uani 1 1 d . . .
H54B H 0.4758 0.1499 0.8092 0.071 Uiso 1 1 calc R . .
C55' C 0.6696(5) 0.2462(4) 0.81321(9) 0.0577(11) Uani 1 1 d . . .
H55B H 0.6526 0.3207 0.8118 0.069 Uiso 1 1 calc R . .
C56' C 0.7974(4) 0.2392(3) 0.81677(8) 0.0451(9) Uani 1 1 d . . .
H56B H 0.8695 0.3091 0.8179 0.054 Uiso 1 1 calc R . .
C57' C 0.8233(3) 0.1309(3) 0.81872(7) 0.0334(7) Uani 1 1 d . . .
H57B H 0.9131 0.1276 0.8212 0.040 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N2 86.06(9) . . ?
N4 Co1 N6 84.72(10) . . ?
N2 Co1 N6 86.65(9) . . ?
N4 Co1 N12 94.56(9) . . ?
N2 Co1 N12 177.84(9) . . ?
N6 Co1 N12 95.46(9) . . ?
N4 Co1 N8 178.68(9) . . ?
N2 Co1 N8 92.66(9) . . ?
N6 Co1 N8 94.90(9) . . ?
N12 Co1 N8 86.74(9) . . ?
N4 Co1 N10 93.29(9) . . ?
N2 Co1 N10 90.99(9) . . ?
N6 Co1 N10 177.01(10) . . ?
N12 Co1 N10 86.92(8) . . ?
N8 Co1 N10 87.04(9) . . ?
C3 N1 N2 109.9(3) . . ?
C3 N1 B1 130.3(3) . . ?
N2 N1 B1 119.7(2) . . ?
C1 N2 N1 105.8(2) . . ?
C1 N2 Co1 135.4(2) . . ?
N1 N2 Co1 118.80(18) . . ?
C6 N3 N4 109.8(3) . . ?
C6 N3 B1 129.9(3) . . ?
N4 N3 B1 119.9(3) . . ?
C4 N4 N3 105.5(3) . . ?
C4 N4 Co1 133.9(2) . . ?
N3 N4 Co1 118.72(18) . . ?
C9 N5 N6 110.0(3) . . ?
C9 N5 B1 128.5(3) . . ?
N6 N5 B1 121.4(3) . . ?
C7 N6 N5 106.0(3) . . ?
C7 N6 Co1 136.7(2) . . ?
N5 N6 Co1 117.13(19) . . ?
C10 N7 N8 110.0(2) . . ?
C10 N7 B2 127.5(2) . . ?
N8 N7 B2 122.3(2) . . ?
C12 N8 N7 106.4(2) . . ?
C12 N8 Co1 138.2(2) . . ?
N7 N8 Co1 114.79(17) . . ?
C26 N9 N10 110.1(2) . . ?
C26 N9 B2 128.0(2) . . ?
N10 N9 B2 121.9(2) . . ?
C28 N10 N9 106.3(2) . . ?
C28 N10 Co1 138.49(19) . . ?
N9 N10 Co1 115.08(16) . . ?
C42 N11 N12 109.6(2) . . ?
C42 N11 B2 128.4(2) . . ?
N12 N11 B2 122.0(2) . . ?
C44 N12 N11 106.2(2) . . ?
C44 N12 Co1 138.4(2) . . ?
N11 N12 Co1 115.35(16) . . ?
N1 B1 N5 108.3(3) . . ?
N1 B1 N3 107.8(3) . . ?
N5 B1 N3 109.2(3) . . ?
N9 B2 N11 109.5(2) . . ?
N9 B2 N7 109.7(2) . . ?
N11 B2 N7 108.4(2) . . ?
N2 C1 C2 111.0(3) . . ?
C3 C2 C1 104.7(3) . . ?
N1 C3 C2 108.6(3) . . ?
N4 C4 C5 111.3(3) . . ?
C6 C5 C4 104.5(3) . . ?
N3 C6 C5 108.8(3) . . ?
N6 C7 C8 110.4(3) . . ?
C9 C8 C7 105.1(3) . . ?
N5 C9 C8 108.5(3) . . ?
N7 C10 C11 109.4(2) . . ?
C10 C11 C12 104.1(2) . . ?
C10 C11 C13 123.0(3) . . ?
C12 C11 C13 132.8(3) . . ?
N8 C12 C11 110.1(3) . . ?
N8 C12 C19 119.9(3) . . ?
C11 C12 C19 129.8(3) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C11 118.6(3) . . ?
C14 C13 C11 123.1(3) . . ?
C15 C14 C13 120.3(3) . . ?
C16 C15 C14 121.0(3) . . ?
C15 C16 C17 119.4(3) . . ?
C16 C17 C18 120.0(3) . . ?
C13 C18 C17 121.1(3) . . ?
C12 C19 C20 114.0(3) . . ?
C25 C20 C21 119.1(3) . . ?
C25 C20 C19 120.3(3) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 C22 120.2(3) . . ?
C23 C22 C21 120.3(4) . . ?
C22 C23 C24 119.8(3) . . ?
C23 C24 C25 120.5(4) . . ?
C20 C25 C24 120.1(4) . . ?
N9 C26 C27 108.9(3) . . ?
C26 C27 C28 104.4(2) . . ?
C26 C27 C29 123.6(3) . . ?
C28 C27 C29 131.9(3) . . ?
N10 C28 C27 110.3(2) . . ?
N10 C28 C35 120.1(3) . . ?
C27 C28 C35 129.5(3) . . ?
C30 C29 C34 118.0(3) . . ?
C30 C29 C27 119.5(3) . . ?
C34 C29 C27 122.3(3) . . ?
C31 C30 C29 121.2(3) . . ?
C32 C31 C30 119.4(4) . . ?
C33 C32 C31 120.2(3) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C34 C29 120.5(4) . . ?
C28 C35 C36 115.9(2) . . ?
C37 C36 C41 117.4(3) . . ?
C37 C36 C35 119.0(3) . . ?
C41 C36 C35 123.5(3) . . ?
C36 C37 C38 121.5(3) . . ?
C39 C38 C37 120.3(3) . . ?
C40 C39 C38 118.8(3) . . ?
C39 C40 C41 121.2(3) . . ?
C40 C41 C36 120.9(3) . . ?
N11 C42 C43 109.7(2) . . ?
C42 C43 C44 104.1(2) . . ?
C42 C43 C45 125.8(3) . . ?
C44 C43 C45 130.0(3) . . ?
N12 C44 C43 110.3(3) . . ?
N12 C44 C51 121.4(3) . . ?
C43 C44 C51 128.2(3) . . ?
C46 C45 C50 118.4(3) . . ?
C46 C45 C43 120.6(3) . . ?
C50 C45 C43 120.9(3) . . ?
C47 C46 C45 120.0(3) . . ?
C48 C47 C46 120.9(3) . . ?
C49 C48 C47 119.6(3) . . ?
C48 C49 C50 120.3(3) . . ?
C49 C50 C45 120.9(3) . . ?
C44 C51 C52 115.6(3) . . ?
C57 C52 C53 117.3(3) . . ?
C57 C52 C51 123.2(3) . . ?
C53 C52 C51 119.5(3) . . ?
C54 C53 C52 122.6(4) . . ?
C53 C54 C55 119.3(4) . . ?
C54 C55 C56 120.4(4) . . ?
C57 C56 C55 118.7(4) . . ?
C52 C57 C56 121.6(4) . . ?
N2' Co1' N6' 84.23(10) . . ?
N2' Co1' N4' 83.29(10) . . ?
N6' Co1' N4' 88.15(10) . . ?
N2' Co1' N10' 99.88(10) . . ?
N6' Co1' N10' 175.23(9) . . ?
N4' Co1' N10' 94.72(10) . . ?
N2' Co1' N8' 97.53(9) . . ?
N6' Co1' N8' 93.52(9) . . ?
N4' Co1' N8' 178.21(10) . . ?
N10' Co1' N8' 83.57(9) . . ?
N2' Co1' N12' 171.83(10) . . ?
N6' Co1' N12' 89.80(9) . . ?
N4' Co1' N12' 90.97(9) . . ?
N10' Co1' N12' 86.34(9) . . ?
N8' Co1' N12' 88.38(9) . . ?
C3' N1' N2' 109.9(3) . . ?
C3' N1' B1' 129.2(3) . . ?
N2' N1' B1' 120.8(2) . . ?
C1' N2' N1' 105.3(3) . . ?
C1' N2' Co1' 136.2(2) . . ?
N1' N2' Co1' 118.27(19) . . ?
C6' N3' N4' 110.2(3) . . ?
C6' N3' B1' 130.0(3) . . ?
N4' N3' B1' 119.8(3) . . ?
C4' N4' N3' 105.8(3) . . ?
C4' N4' Co1' 134.8(2) . . ?
N3' N4' Co1' 118.35(18) . . ?
C9' N5' N6' 110.2(3) . . ?
C9' N5' B1' 130.4(3) . . ?
N6' N5' B1' 119.4(3) . . ?
C7' N6' N5' 105.6(2) . . ?
C7' N6' Co1' 134.7(2) . . ?
N5' N6' Co1' 119.59(18) . . ?
C10' N7' N8' 110.5(2) . . ?
C10' N7' B2' 127.6(3) . . ?
N8' N7' B2' 121.9(2) . . ?
C12' N8' N7' 105.8(2) . . ?
C12' N8' Co1' 138.1(2) . . ?
N7' N8' Co1' 115.49(17) . . ?
C26' N9' N10' 109.8(2) . . ?
C26' N9' B2' 128.3(3) . . ?
N10' N9' B2' 121.8(2) . . ?
C28' N10' N9' 105.9(2) . . ?
C28' N10' Co1' 137.4(2) . . ?
N9' N10' Co1' 115.76(17) . . ?
C42' N11' N12' 110.2(2) . . ?
C42' N11' B2' 128.7(3) . . ?
N12' N11' B2' 121.1(2) . . ?
C44' N12' N11' 106.4(2) . . ?
C44' N12' Co1' 137.0(2) . . ?
N11' N12' Co1' 116.43(17) . . ?
N1' B1' N3' 108.3(3) . . ?
N1' B1' N5' 108.1(3) . . ?
N3' B1' N5' 108.7(2) . . ?
N11' B2' N7' 108.5(2) . . ?
N11' B2' N9' 108.8(2) . . ?
N7' B2' N9' 110.0(2) . . ?
N2' C1' C2' 110.8(3) . . ?
C3' C2' C1' 105.6(3) . . ?
N1' C3' C2' 108.3(3) . . ?
N4' C4' C5' 110.6(3) . . ?
C6' C5' C4' 104.8(3) . . ?
N3' C6' C5' 108.7(3) . . ?
N6' C7' C8' 111.2(3) . . ?
C9' C8' C7' 104.6(3) . . ?
N5' C9' C8' 108.4(3) . . ?
N7' C10' C11' 109.0(3) . . ?
C10' C11' C12' 103.8(3) . . ?
C10' C11' C13' 124.5(3) . . ?
C12' C11' C13' 131.7(3) . . ?
N8' C12' C11' 110.8(3) . . ?
N8' C12' C19' 120.4(3) . . ?
C11' C12' C19' 128.7(3) . . ?
C14' C13' C18' 118.1(3) . . ?
C14' C13' C11' 119.2(3) . . ?
C18' C13' C11' 122.7(3) . . ?
C15' C14' C13' 120.9(3) . . ?
C16' C15' C14' 119.7(4) . . ?
C17' C16' C15' 119.9(3) . . ?
C16' C17' C18' 121.2(3) . . ?
C17' C18' C13' 120.2(3) . . ?
C12' C19' C20' 113.9(3) . . ?
C21' C20' C25' 118.0(3) . . ?
C21' C20' C19' 122.9(3) . . ?
C25' C20' C19' 119.1(3) . . ?
C20' C21' C22' 121.5(4) . . ?
C23' C22' C21' 119.6(5) . . ?
C22' C23' C24' 119.7(5) . . ?
C25' C24' C23' 120.7(4) . . ?
C24' C25' C20' 120.4(4) . . ?
N9' C26' C27' 109.4(3) . . ?
C26' C27' C28' 104.3(3) . . ?
C26' C27' C29' 125.8(3) . . ?
C28' C27' C29' 129.7(3) . . ?
N10' C28' C27' 110.7(3) . . ?
N10' C28' C35' 120.0(3) . . ?
C27' C28' C35' 129.2(3) . . ?
C34' C29' C30' 118.0(3) . . ?
C34' C29' C27' 122.8(3) . . ?
C30' C29' C27' 119.3(4) . . ?
C31' C30' C29' 120.9(5) . . ?
C32' C31' C30' 120.1(5) . . ?
C33' C32' C31' 120.2(4) . . ?
C32' C33' C34' 119.7(5) . . ?
C29' C34' C33' 121.2(4) . . ?
C28' C35' C36' 113.6(3) . . ?
C41' C36' C37' 118.1(3) . . ?
C41' C36' C35' 123.3(3) . . ?
C37' C36' C35' 118.6(3) . . ?
C38' C37' C36' 121.3(4) . . ?
C39' C38' C37' 119.9(4) . . ?
C40' C39' C38' 119.8(4) . . ?
C39' C40' C41' 120.1(4) . . ?
C36' C41' C40' 120.8(3) . . ?
N11' C42' C43' 108.7(3) . . ?
C42' C43' C44' 104.5(2) . . ?
C42' C43' C45' 125.0(3) . . ?
C44' C43' C45' 130.5(3) . . ?
N12' C44' C43' 110.2(3) . . ?
N12' C44' C51' 121.5(2) . . ?
C43' C44' C51' 128.3(3) . . ?
C46' C45' C50' 118.1(3) . . ?
C46' C45' C43' 122.8(3) . . ?
C50' C45' C43' 119.1(3) . . ?
C45' C46' C47' 121.0(3) . . ?
C48' C47' C46' 120.0(3) . . ?
C47' C48' C49' 119.9(3) . . ?
C48' C49' C50' 120.0(3) . . ?
C49' C50' C45' 120.9(3) . . ?
C44' C51' C52' 113.7(2) . . ?
C57' C52' C53' 117.9(3) . . ?
C57' C52' C51' 122.9(3) . . ?
C53' C52' C51' 119.2(3) . . ?
C52' C53' C54' 120.9(4) . . ?
C55' C54' C53' 119.8(4) . . ?
C56' C55' C54' 119.9(4) . . ?
C55' C56' C57' 120.5(4) . . ?
C52' C57' C56' 121.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 2.112(3) . ?
Co1 N2 2.137(2) . ?
Co1 N6 2.145(3) . ?
Co1 N12 2.167(2) . ?
Co1 N8 2.186(2) . ?
Co1 N10 2.195(2) . ?
N1 C3 1.346(4) . ?
N1 N2 1.362(3) . ?
N1 B1 1.535(4) . ?
N2 C1 1.330(4) . ?
N3 C6 1.341(4) . ?
N3 N4 1.366(3) . ?
N3 B1 1.547(4) . ?
N4 C4 1.330(4) . ?
N5 C9 1.341(4) . ?
N5 N6 1.363(3) . ?
N5 B1 1.536(5) . ?
N6 C7 1.338(4) . ?
N7 C10 1.341(3) . ?
N7 N8 1.366(3) . ?
N7 B2 1.536(4) . ?
N8 C12 1.352(3) . ?
N9 C26 1.340(3) . ?
N9 N10 1.366(3) . ?
N9 B2 1.527(4) . ?
N10 C28 1.346(3) . ?
N11 C42 1.341(3) . ?
N11 N12 1.372(3) . ?
N11 B2 1.530(4) . ?
N12 C44 1.348(3) . ?
C1 C2 1.394(4) . ?
C2 C3 1.364(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.364(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.367(5) . ?
C10 C11 1.385(4) . ?
C11 C12 1.416(4) . ?
C11 C13 1.482(4) . ?
C12 C19 1.507(4) . ?
C13 C18 1.391(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.374(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.392(4) . ?
C19 C20 1.517(4) . ?
C20 C25 1.384(4) . ?
C20 C21 1.389(5) . ?
C21 C22 1.389(4) . ?
C22 C23 1.368(5) . ?
C23 C24 1.378(6) . ?
C24 C25 1.384(5) . ?
C26 C27 1.385(4) . ?
C27 C28 1.405(4) . ?
C27 C29 1.479(4) . ?
C28 C35 1.496(4) . ?
C29 C30 1.387(5) . ?
C29 C34 1.391(4) . ?
C30 C31 1.388(5) . ?
C31 C32 1.382(5) . ?
C32 C33 1.362(6) . ?
C33 C34 1.388(5) . ?
C35 C36 1.518(4) . ?
C36 C37 1.369(4) . ?
C36 C41 1.385(4) . ?
C37 C38 1.387(5) . ?
C38 C39 1.369(5) . ?
C39 C40 1.358(5) . ?
C40 C41 1.378(4) . ?
C42 C43 1.377(4) . ?
C43 C44 1.410(4) . ?
C43 C45 1.475(4) . ?
C44 C51 1.496(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.396(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.383(5) . ?
C48 C49 1.369(5) . ?
C49 C50 1.389(4) . ?
C51 C52 1.506(5) . ?
C52 C57 1.380(4) . ?
C52 C53 1.386(5) . ?
C53 C54 1.362(6) . ?
C54 C55 1.371(6) . ?
C55 C56 1.391(6) . ?
C56 C57 1.388(5) . ?
Co1' N2' 2.123(3) . ?
Co1' N6' 2.138(3) . ?
Co1' N4' 2.149(3) . ?
Co1' N10' 2.170(3) . ?
Co1' N8' 2.191(2) . ?
Co1' N12' 2.192(2) . ?
N1' C3' 1.344(4) . ?
N1' N2' 1.373(4) . ?
N1' B1' 1.539(5) . ?
N2' C1' 1.339(4) . ?
N3' C6' 1.338(4) . ?
N3' N4' 1.364(3) . ?
N3' B1' 1.540(4) . ?
N4' C4' 1.334(4) . ?
N5' C9' 1.346(4) . ?
N5' N6' 1.359(3) . ?
N5' B1' 1.544(4) . ?
N6' C7' 1.334(4) . ?
N7' C10' 1.337(4) . ?
N7' N8' 1.368(3) . ?
N7' B2' 1.534(4) . ?
N8' C12' 1.343(3) . ?
N9' C26' 1.344(4) . ?
N9' N10' 1.372(3) . ?
N9' B2' 1.533(4) . ?
N10' C28' 1.351(4) . ?
N11' C42' 1.346(3) . ?
N11' N12' 1.362(3) . ?
N11' B2' 1.528(4) . ?
N12' C44' 1.346(3) . ?
C1' C2' 1.382(5) . ?
C2' C3' 1.362(6) . ?
C4' C5' 1.397(5) . ?
C5' C6' 1.366(5) . ?
C7' C8' 1.388(5) . ?
C8' C9' 1.370(5) . ?
C10' C11' 1.386(4) . ?
C11' C12' 1.413(4) . ?
C11' C13' 1.474(4) . ?
C12' C19' 1.494(4) . ?
C13' C14' 1.391(5) . ?
C13' C18' 1.396(4) . ?
C14' C15' 1.391(5) . ?
C15' C16' 1.383(5) . ?
C16' C17' 1.355(5) . ?
C17' C18' 1.386(4) . ?
C19' C20' 1.510(4) . ?
C20' C21' 1.378(5) . ?
C20' C25' 1.394(5) . ?
C21' C22' 1.384(5) . ?
C22' C23' 1.371(6) . ?
C23' C24' 1.377(8) . ?
C24' C25' 1.371(6) . ?
C26' C27' 1.379(4) . ?
C27' C28' 1.404(4) . ?
C27' C29' 1.475(4) . ?
C28' C35' 1.495(4) . ?
C29' C34' 1.386(5) . ?
C29' C30' 1.394(5) . ?
C30' C31' 1.386(6) . ?
C31' C32' 1.379(7) . ?
C32' C33' 1.371(7) . ?
C33' C34' 1.395(5) . ?
C35' C36' 1.516(5) . ?
C36' C41' 1.378(5) . ?
C36' C37' 1.387(5) . ?
C37' C38' 1.377(5) . ?
C38' C39' 1.375(6) . ?
C39' C40' 1.372(5) . ?
C40' C41' 1.389(5) . ?
C42' C43' 1.380(4) . ?
C43' C44' 1.410(4) . ?
C43' C45' 1.476(4) . ?
C44' C51' 1.501(4) . ?
C45' C46' 1.380(4) . ?
C45' C50' 1.392(4) . ?
C46' C47' 1.389(4) . ?
C47' C48' 1.370(4) . ?
C48' C49' 1.378(5) . ?
C49' C50' 1.382(4) . ?
C51' C52' 1.520(4) . ?
C52' C57' 1.374(4) . ?
C52' C53' 1.391(4) . ?
C53' C54' 1.390(5) . ?
C54' C55' 1.372(6) . ?
C55' C56' 1.360(6) . ?
C56' C57' 1.387(4) . ?
