#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315050.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_4315050
loop_
_publ_author_name
'Jianfeng Li'
'Bruce C. Noll'
'Allen G. Oliver'
'Guillermo Ferraudi'
'A. Graham Lappin'
'W. Robert Scheidt'
_publ_section_title
;
 Oxygenation of Cobalt Porphyrinates: Coordination or Oxidation?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2398
_journal_page_last               2406
_journal_paper_doi               10.1021/ic902309f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C72 H75 Co N12 O4, 2.65(C6 H6)'
_chemical_formula_sum            'C87.9 H90.9 Co N12 O4'
_chemical_formula_weight         1438.36
_chemical_name_common            'Co(TpivPP)(2-MeIm-)(2-MeHIm), 2.65C6H6'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.159(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4864(15)
_cell_length_b                   14.8242(9)
_cell_length_c                   21.1191(11)
_cell_measurement_reflns_used    9038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3600
_cell_measurement_theta_min      2.1979
_cell_volume                     7433.2(8)
_computing_cell_refinement       'Brucker APEX2/SAINT'
_computing_data_collection       'Brucker APEX2'
_computing_data_reduction        'Brucker SAINT/SHELXTL'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99842
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3045
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         15206
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+25.3617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                11884
_reflns_number_total             15206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902309f_si_001_2.cif
_cod_data_source_block           jfli45_0ma
_cod_original_cell_volume        7433.2(7)
_cod_original_formula_sum        'C87.90 H90.90 Co N12 O4'
_cod_database_code               4315050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73854(2) 0.76414(3) 0.42402(2) 0.01604(13) Uani 1 1 d . . .
N1 N 0.69711(12) 0.87580(19) 0.41780(14) 0.0160(6) Uani 1 1 d . . .
N2 N 0.67179(13) 0.7029(2) 0.37504(14) 0.0173(6) Uani 1 1 d . . .
N3 N 0.78003(13) 0.6515(2) 0.43196(14) 0.0181(6) Uani 1 1 d . . .
N4 N 0.80602(13) 0.8252(2) 0.47106(14) 0.0184(6) Uani 1 1 d . . .
N5 N 0.76155(14) 0.7858(2) 0.34211(15) 0.0206(7) Uani 1 1 d . . .
N6 N 0.76272(17) 0.7831(3) 0.23839(18) 0.0316(8) Uani 1 1 d . . .
N7 N 0.71805(13) 0.7301(2) 0.50452(14) 0.0199(6) Uani 1 1 d . . .
N8 N 0.72175(16) 0.7056(2) 0.60969(16) 0.0295(8) Uani 1 1 d . . .
N9 N 0.79133(18) 1.1014(3) 0.35091(18) 0.0367(9) Uani 1 1 d . . .
N10 N 0.53495(15) 0.8501(3) 0.47259(17) 0.0307(8) Uani 1 1 d . . .
N11 N 0.68989(15) 0.3891(2) 0.37935(17) 0.0289(8) Uani 1 1 d . . .
H11B H 0.6981 0.4359 0.4056 0.035 Uiso 1 1 calc R . .
N12 N 0.97013(17) 0.6568(3) 0.5018(2) 0.0357(9) Uani 1 1 d . . .
O1 O 0.81987(17) 1.2144(2) 0.29481(19) 0.0530(10) Uani 1 1 d . . .
O2 O 0.47030(15) 0.9013(3) 0.52376(17) 0.0519(10) Uani 1 1 d . . .
O3 O 0.66038(17) 0.2447(2) 0.37695(17) 0.0459(9) Uani 1 1 d . . .
O4 O 1.05772(15) 0.6061(3) 0.5113(2) 0.0569(11) Uani 1 1 d . . .
C(A1 C 0.71884(16) 0.9608(2) 0.42763(17) 0.0199(7) Uani 1 1 d . . .
C(A2 C 0.63967(15) 0.8855(2) 0.40334(17) 0.0188(7) Uani 1 1 d . . .
C(A3 C 0.61728(16) 0.7314(2) 0.36540(17) 0.0194(7) Uani 1 1 d . . .
C(A4 C 0.67038(16) 0.6228(2) 0.34228(17) 0.0202(7) Uani 1 1 d . . .
C(A5 C 0.76660(16) 0.5772(3) 0.39314(18) 0.0222(8) Uani 1 1 d . . .
C(A6 C 0.82816(16) 0.6308(3) 0.47802(18) 0.0223(8) Uani 1 1 d . . .
C(A7 C 0.85239(16) 0.7862(3) 0.51059(18) 0.0214(8) Uani 1 1 d . . .
C(A8 C 0.81640(16) 0.9159(3) 0.47350(18) 0.0221(8) Uani 1 1 d . . .
C(B1 C 0.67401(18) 1.0256(3) 0.41862(19) 0.0248(8) Uani 1 1 d . . .
C(B2 C 0.62561(17) 0.9794(3) 0.40562(19) 0.0243(8) Uani 1 1 d . . .
C(B3 C 0.58018(17) 0.6643(3) 0.32792(19) 0.0234(8) Uani 1 1 d . . .
C(B4 C 0.61316(17) 0.6005(3) 0.3117(2) 0.0250(8) Uani 1 1 d . . .
C(B5 C 0.80855(18) 0.5084(3) 0.4146(2) 0.0278(9) Uani 1 1 d . . .
C(B6 C 0.84410(18) 0.5398(3) 0.4686(2) 0.0282(9) Uani 1 1 d . . .
C(B7 C 0.89330(17) 0.8534(3) 0.5370(2) 0.0280(9) Uani 1 1 d . . .
H(BA H 0.9290 0.8436 0.5663 0.034 Uiso 1 1 calc R . .
C(B8 C 0.87206(18) 0.9332(3) 0.5128(2) 0.0296(9) Uani 1 1 d . . .
C(M1 C 0.60092(16) 0.8169(2) 0.38067(17) 0.0191(7) Uani 1 1 d . . .
C(M2 C 0.71646(17) 0.5662(2) 0.34562(18) 0.0214(8) Uani 1 1 d . . .
C(M3 C 0.86082(16) 0.6933(3) 0.51921(18) 0.0228(8) Uani 1 1 d . . .
C(M4 C 0.77573(16) 0.9827(2) 0.45081(18) 0.0213(8) Uani 1 1 d . . .
C1 C 0.73123(17) 0.7972(3) 0.28006(18) 0.0236(8) Uani 1 1 d . . .
C2 C 0.8159(2) 0.7628(3) 0.2730(2) 0.0315(9) Uani 1 1 d . . .
C3 C 0.81519(18) 0.7647(3) 0.33736(19) 0.0257(8) Uani 1 1 d . . .
C4 C 0.67133(18) 0.8239(3) 0.25754(19) 0.0290(9) Uani 1 1 d . . .
H4A H 0.6608 0.8270 0.2097 0.043 Uiso 1 1 calc R . .
H4C H 0.6659 0.8832 0.2756 0.043 Uiso 1 1 calc R . .
H4D H 0.6477 0.7793 0.2724 0.043 Uiso 1 1 calc R . .
C5 C 0.73267(16) 0.7636(3) 0.56601(18) 0.0230(8) Uani 1 1 d . . .
C6 C 0.6983(2) 0.6316(3) 0.5743(2) 0.0309(9) Uani 1 1 d . . .
C7 C 0.69598(18) 0.6463(3) 0.51050(19) 0.0256(8) Uani 1 1 d . . .
C8 C 0.7563(2) 0.8546(3) 0.5865(2) 0.0299(9) Uani 1 1 d . . .
C10 C 0.79209(17) 1.0796(3) 0.4637(2) 0.0269(9) Uani 1 1 d . . .
C11 C 0.79922(18) 1.1372(3) 0.4138(2) 0.0301(9) Uani 1 1 d . . .
C12 C 0.8140(2) 1.2273(3) 0.4284(3) 0.0380(11) Uani 1 1 d . . .
C13 C 0.8217(2) 1.2582(3) 0.4904(3) 0.0434(12) Uani 1 1 d . . .
C14 C 0.8160(2) 1.2023(3) 0.5406(3) 0.0471(13) Uani 1 1 d . . .
C15 C 0.8007(2) 1.1133(3) 0.5263(2) 0.0356(10) Uani 1 1 d . . .
C16 C 0.8032(2) 1.1371(3) 0.2964(2) 0.0373(10) Uani 1 1 d . . .
C17 C 0.7933(2) 1.0739(3) 0.2379(2) 0.0422(11) Uani 1 1 d . . .
C18 C 0.8099(3) 1.1222(4) 0.1815(3) 0.0584(15) Uani 1 1 d . . .
H18A H 0.8499 1.1381 0.1944 0.088 Uiso 1 1 calc R . .
H18C H 0.7874 1.1773 0.1705 0.088 Uiso 1 1 calc R . .
H18D H 0.8029 1.0824 0.1433 0.088 Uiso 1 1 calc R . .
C19 C 0.8295(3) 0.9914(4) 0.2559(3) 0.0632(17) Uani 1 1 d . . .
H19B H 0.8191 0.9600 0.2921 0.095 Uiso 1 1 calc R . .
H19C H 0.8692 1.0094 0.2693 0.095 Uiso 1 1 calc R . .
H19D H 0.8239 0.9511 0.2181 0.095 Uiso 1 1 calc R . .
C20 C 0.7310(3) 1.0495(5) 0.2177(3) 0.0613(16) Uani 1 1 d . . .
H20B H 0.7241 1.0090 0.1799 0.092 Uiso 1 1 calc R . .
H20D H 0.7086 1.1045 0.2061 0.092 Uiso 1 1 calc R . .
H20E H 0.7201 1.0193 0.2540 0.092 Uiso 1 1 calc R . .
C21 C 0.54039(16) 0.8429(3) 0.36101(18) 0.0222(8) Uani 1 1 d . . .
C22 C 0.51444(18) 0.8514(3) 0.2943(2) 0.0290(9) Uani 1 1 d . . .
C23 C 0.46001(19) 0.8837(3) 0.2732(2) 0.0340(10) Uani 1 1 d . . .
C24 C 0.43102(19) 0.9082(3) 0.3184(2) 0.0363(10) Uani 1 1 d . . .
C25 C 0.45465(18) 0.8984(3) 0.3849(2) 0.0320(9) Uani 1 1 d . . .
H25A H 0.4338 0.9145 0.4157 0.038 Uiso 1 1 calc R . .
C26 C 0.50908(17) 0.8646(3) 0.40598(19) 0.0266(8) Uani 1 1 d . . .
C27 C 0.51451(19) 0.8631(3) 0.5260(2) 0.0340(10) Uani 1 1 d . . .
C28 C 0.55146(18) 0.8234(3) 0.5895(2) 0.0329(10) Uani 1 1 d . . .
C29 C 0.5583(2) 0.7231(4) 0.5819(3) 0.0471(13) Uani 1 1 d . . .
H29A H 0.5818 0.6983 0.6225 0.071 Uiso 1 1 calc R . .
H29B H 0.5762 0.7117 0.5460 0.071 Uiso 1 1 calc R . .
H29C H 0.5212 0.6941 0.5724 0.071 Uiso 1 1 calc R . .
C30 C 0.6087(2) 0.8690(4) 0.6056(3) 0.0395(11) Uani 1 1 d . . .
C31 C 0.5213(3) 0.8404(5) 0.6439(3) 0.0491(14) Uani 1 1 d . . .
C32 C 0.71122(17) 0.4882(3) 0.29944(19) 0.0250(8) Uani 1 1 d . . .
C33 C 0.7196(2) 0.5037(3) 0.2382(2) 0.0329(10) Uani 1 1 d . . .
C34 C 0.7189(2) 0.4328(3) 0.1942(2) 0.0421(12) Uani 1 1 d . . .
C35 C 0.7099(2) 0.3473(3) 0.2133(2) 0.0396(11) Uani 1 1 d . . .
C36 C 0.70074(19) 0.3293(3) 0.2742(2) 0.0314(9) Uani 1 1 d . . .
C37 C 0.70048(17) 0.4003(3) 0.31721(19) 0.0255(8) Uani 1 1 d . . .
C38 C 0.66862(19) 0.3161(3) 0.4047(2) 0.0309(9) Uani 1 1 d . . .
C39 C 0.6528(2) 0.3349(3) 0.4694(2) 0.0355(10) Uani 1 1 d . . .
C40 C 0.6984(3) 0.3878(4) 0.5181(2) 0.0456(13) Uani 1 1 d . . .
C41 C 0.5988(3) 0.3908(5) 0.4525(4) 0.0582(16) Uani 1 1 d . . .
C42 C 0.6436(3) 0.2452(4) 0.5001(3) 0.0519(15) Uani 1 1 d . . .
C43 C 0.90865(17) 0.6622(3) 0.57418(19) 0.0266(8) Uani 1 1 d . . .
C44 C 0.96178(18) 0.6455(3) 0.5648(2) 0.0319(9) Uani 1 1 d . . .
C45 C 1.0048(2) 0.6197(4) 0.6182(2) 0.0450(12) Uani 1 1 d . . .
C46 C 0.9937(2) 0.6115(4) 0.6793(3) 0.0518(15) Uani 1 1 d . . .
C47 C 0.9414(2) 0.6278(4) 0.6882(2) 0.0444(12) Uani 1 1 d . . .
C48 C 0.8988(2) 0.6524(3) 0.6356(2) 0.0344(10) Uani 1 1 d . . .
C49 C 1.01471(18) 0.6375(3) 0.4775(2) 0.0324(9) Uani 1 1 d . . .
C50 C 1.0077(2) 0.6611(4) 0.4049(3) 0.0447(12) Uani 1 1 d . . .
C51 C 0.9533(2) 0.6232(5) 0.3636(3) 0.0633(18) Uani 1 1 d . . .
H51A H 0.9498 0.6390 0.3177 0.095 Uiso 1 1 calc R . .
H51B H 0.9214 0.6485 0.3781 0.095 Uiso 1 1 calc R . .
H51C H 0.9534 0.5574 0.3682 0.095 Uiso 1 1 calc R . .
C52 C 1.0084(3) 0.7621(5) 0.3979(4) 0.073(2) Uani 1 1 d . . .
H52A H 1.0092 0.7777 0.3531 0.110 Uiso 1 1 calc R . .
H52B H 1.0419 0.7867 0.4283 0.110 Uiso 1 1 calc R . .
H52C H 0.9745 0.7877 0.4078 0.110 Uiso 1 1 calc R . .
C53 C 1.0568(2) 0.6191(5) 0.3827(3) 0.0593(16) Uani 1 1 d . . .
H53B H 1.0533 0.6332 0.3366 0.089 Uiso 1 1 calc R . .
H53C H 1.0563 0.5535 0.3884 0.089 Uiso 1 1 calc R . .
H53D H 1.0924 0.6435 0.4090 0.089 Uiso 1 1 calc R . .
C1S C 0.5866(2) 0.1227(4) 0.2303(3) 0.0532(14) Uani 1 1 d . . .
H1SA H 0.6052 0.1475 0.2713 0.064 Uiso 1 1 calc R . .
C2S C 0.5656(3) 0.0368(4) 0.2263(3) 0.0529(14) Uani 1 1 d . . .
H2SA H 0.5697 0.0018 0.2648 0.064 Uiso 1 1 calc R . .
C3S C 0.5390(3) 0.0012(4) 0.1676(3) 0.0579(15) Uani 1 1 d . . .
H3SA H 0.5249 -0.0587 0.1652 0.069 Uiso 1 1 calc R . .
C4S C 0.5323(3) 0.0522(4) 0.1112(3) 0.0618(16) Uani 1 1 d . . .
H4SA H 0.5137 0.0271 0.0702 0.074 Uiso 1 1 calc R . .
C5S C 0.5523(3) 0.1382(4) 0.1145(3) 0.0583(15) Uani 1 1 d . . .
H5SA H 0.5469 0.1740 0.0761 0.070 Uiso 1 1 calc R . .
C6S C 0.5804(3) 0.1728(4) 0.1740(3) 0.0557(15) Uani 1 1 d . . .
H6SA H 0.5957 0.2319 0.1763 0.067 Uiso 1 1 calc R . .
C7S C 0.9936(4) 0.0014(5) 0.3571(3) 0.081(2) Uani 1 1 d . . .
H7SA H 1.0105 -0.0541 0.3499 0.097 Uiso 1 1 calc R . .
C8S C 0.9699(3) 0.0116(5) 0.4083(3) 0.0701(19) Uani 1 1 d . . .
H8SA H 0.9700 -0.0373 0.4374 0.084 Uiso 1 1 calc R . .
C9S C 0.9453(3) 0.0930(5) 0.4186(4) 0.0706(19) Uani 1 1 d . . .
H9SA H 0.9291 0.0995 0.4549 0.085 Uiso 1 1 calc R . .
C10S C 0.9444(3) 0.1632(5) 0.3772(4) 0.0721(19) Uani 1 1 d . . .
H10B H 0.9275 0.2188 0.3844 0.086 Uiso 1 1 calc R . .
C11S C 0.9680(3) 0.1536(5) 0.3249(4) 0.074(2) Uani 1 1 d . . .
H11A H 0.9669 0.2027 0.2957 0.089 Uiso 1 1 calc R . .
C12S C 0.9927(4) 0.0757(5) 0.3145(3) 0.082(2) Uani 1 1 d . . .
H12A H 1.0095 0.0705 0.2786 0.099 Uiso 1 1 calc R . .
C13S C 0.8694(3) 0.3514(4) 0.2267(3) 0.0403(17) Uani 0.65 1 d PGU . .
H13A H 0.8682 0.2875 0.2300 0.048 Uiso 0.65 1 calc PR . .
C14S C 0.8558(3) 0.4050(5) 0.2746(3) 0.073(3) Uani 0.65 1 d PGU . .
H14A H 0.8453 0.3779 0.3106 0.088 Uiso 0.65 1 calc PR . .
C15S C 0.8575(4) 0.4985(5) 0.2698(5) 0.140(5) Uani 0.65 1 d PGU . .
H15A H 0.8482 0.5352 0.3025 0.168 Uiso 0.65 1 calc PR . .
C16S C 0.8729(5) 0.5382(4) 0.2171(6) 0.139(6) Uani 0.65 1 d PGU . .
H16A H 0.8741 0.6020 0.2138 0.167 Uiso 0.65 1 calc PR . .
C17S C 0.8865(5) 0.4845(7) 0.1692(5) 0.171(7) Uani 0.65 1 d PGU . .
H17A H 0.8970 0.5117 0.1332 0.205 Uiso 0.65 1 calc PR . .
C18S C 0.8848(4) 0.3911(7) 0.1740(3) 0.142(6) Uani 0.65 1 d PGU . .
H18B H 0.8941 0.3544 0.1413 0.170 Uiso 0.65 1 calc PR . .
H3B H 0.5406(19) 0.667(3) 0.318(2) 0.022(10) Uiso 1 1 d . . .
H2B H 0.589(2) 0.997(3) 0.399(2) 0.029(12) Uiso 1 1 d . . .
H1B H 0.6769(18) 1.083(3) 0.424(2) 0.024(11) Uiso 1 1 d . . .
H6B H 0.8757(19) 0.515(3) 0.492(2) 0.025(11) Uiso 1 1 d . . .
H8B H 0.8874(19) 0.988(3) 0.523(2) 0.027(11) Uiso 1 1 d . . .
H4B H 0.6030(18) 0.549(3) 0.290(2) 0.025(11) Uiso 1 1 d . . .
H5B H 0.808(2) 0.448(4) 0.392(3) 0.045(14) Uiso 1 1 d . . .
H3 H 0.8454(19) 0.756(3) 0.372(2) 0.025(11) Uiso 1 1 d . . .
H2 H 0.850(2) 0.752(3) 0.255(2) 0.035(13) Uiso 1 1 d . . .
H10A H 0.798(2) 0.862(3) 0.594(2) 0.032(12) Uiso 1 1 d . . .
H8A H 0.749(2) 0.865(3) 0.626(3) 0.035(13) Uiso 1 1 d . . .
H9A H 0.7375(18) 0.903(3) 0.555(2) 0.027(11) Uiso 1 1 d . . .
H6 H 0.6849(18) 0.584(3) 0.594(2) 0.025(11) Uiso 1 1 d . . .
H7 H 0.6810(19) 0.609(3) 0.473(2) 0.031(12) Uiso 1 1 d . . .
H15 H 0.802(2) 1.076(4) 0.565(3) 0.047(15) Uiso 1 1 d . . .
H12 H 0.822(2) 1.269(4) 0.399(3) 0.054(16) Uiso 1 1 d . . .
H13 H 0.830(3) 1.318(4) 0.500(3) 0.063(18) Uiso 1 1 d . . .
H14 H 0.823(2) 1.227(4) 0.590(3) 0.065(18) Uiso 1 1 d . . .
H9N H 0.784(2) 1.041(4) 0.348(2) 0.040(14) Uiso 1 1 d . . .
H45 H 1.041(2) 0.610(3) 0.613(2) 0.027(12) Uiso 1 1 d . . .
H47 H 0.938(3) 0.626(4) 0.729(3) 0.064(18) Uiso 1 1 d . . .
H48 H 0.859(2) 0.662(3) 0.642(2) 0.031(12) Uiso 1 1 d . . .
H46 H 1.023(3) 0.603(4) 0.709(3) 0.07(2) Uiso 1 1 d . . .
H12N H 0.946(3) 0.672(4) 0.476(3) 0.052(18) Uiso 1 1 d . . .
H36 H 0.699(2) 0.272(4) 0.289(3) 0.043(14) Uiso 1 1 d . . .
H33 H 0.7277(19) 0.569(3) 0.229(2) 0.035(13) Uiso 1 1 d . . .
H35 H 0.713(2) 0.293(4) 0.186(3) 0.052(15) Uiso 1 1 d . . .
H34 H 0.719(2) 0.438(4) 0.141(3) 0.062(17) Uiso 1 1 d . . .
H23 H 0.442(2) 0.888(3) 0.221(3) 0.046(14) Uiso 1 1 d . . .
H24 H 0.391(2) 0.932(3) 0.303(2) 0.038(13) Uiso 1 1 d . . .
H22 H 0.537(2) 0.840(3) 0.262(2) 0.037(13) Uiso 1 1 d . . .
H10N H 0.567(2) 0.814(4) 0.483(3) 0.049(15) Uiso 1 1 d . . .
H43B H 0.633(2) 0.255(4) 0.538(3) 0.045(15) Uiso 1 1 d . . .
H42B H 0.612(3) 0.205(5) 0.473(4) 0.09(2) Uiso 1 1 d . . .
H44B H 0.684(3) 0.212(4) 0.518(3) 0.059(17) Uiso 1 1 d . . .
H41A H 0.736(2) 0.348(4) 0.525(3) 0.045(14) Uiso 1 1 d . . .
H40A H 0.703(3) 0.451(4) 0.505(3) 0.064(18) Uiso 1 1 d . . .
H42A H 0.683(2) 0.395(4) 0.556(3) 0.052(16) Uiso 1 1 d . . .
H41C H 0.586(2) 0.398(4) 0.490(3) 0.058(17) Uiso 1 1 d . . .
H43C H 0.607(2) 0.447(4) 0.429(3) 0.056(16) Uiso 1 1 d . . .
H42C H 0.566(3) 0.360(4) 0.424(3) 0.062(19) Uiso 1 1 d . . .
H33A H 0.5187(19) 0.905(3) 0.647(2) 0.027(12) Uiso 1 1 d . . .
H31A H 0.482(2) 0.814(4) 0.634(3) 0.045(14) Uiso 1 1 d . . .
H32A H 0.548(3) 0.820(5) 0.685(4) 0.09(2) Uiso 1 1 d . . .
H32C H 0.629(2) 0.857(4) 0.574(3) 0.046(15) Uiso 1 1 d . . .
H31C H 0.604(2) 0.929(4) 0.609(2) 0.032(13) Uiso 1 1 d . . .
H30C H 0.630(3) 0.851(4) 0.648(3) 0.060(17) Uiso 1 1 d . . .
H1 H 0.754(2) 0.786(4) 0.200(3) 0.049(17) Uiso 1 1 d . . .
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'
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'
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
N1 Co1 N4 90.14(12) . . ?
N1 Co1 N2 90.28(12) . . ?
N4 Co1 N2 178.56(13) . . ?
N1 Co1 N3 178.90(12) . . ?
N4 Co1 N3 89.71(13) . . ?
N2 Co1 N3 89.90(13) . . ?
N1 Co1 N7 92.19(13) . . ?
N4 Co1 N7 92.46(13) . . ?
N2 Co1 N7 88.90(13) . . ?
N3 Co1 N7 86.73(13) . . ?
N1 Co1 N5 93.39(12) . . ?
N4 Co1 N5 89.03(13) . . ?
N2 Co1 N5 89.57(13) . . ?
N3 Co1 N5 87.69(13) . . ?
N7 Co1 N5 174.22(13) . . ?
C(A1 N1 C(A2 106.1(3) . . ?
C(A1 N1 Co1 127.1(2) . . ?
C(A2 N1 Co1 126.8(2) . . ?
C(A3 N2 C(A4 106.8(3) . . ?
C(A3 N2 Co1 127.0(2) . . ?
C(A4 N2 Co1 126.2(3) . . ?
C(A5 N3 C(A6 106.6(3) . . ?
C(A5 N3 Co1 126.8(2) . . ?
C(A6 N3 Co1 126.7(3) . . ?
C(A7 N4 C(A8 105.9(3) . . ?
C(A7 N4 Co1 126.6(3) . . ?
C(A8 N4 Co1 127.4(2) . . ?
C1 N5 C3 105.4(3) . . ?
C1 N5 Co1 131.7(3) . . ?
C3 N5 Co1 120.6(2) . . ?
C1 N6 C2 108.4(4) . . ?
C1 N6 H1 128(4) . . ?
C2 N6 H1 123(4) . . ?
C5 N7 C7 105.2(3) . . ?
C5 N7 Co1 132.5(3) . . ?
C7 N7 Co1 120.3(3) . . ?
C5 N8 C6 105.5(3) . . ?
C16 N9 C11 130.3(4) . . ?
C16 N9 H9N 114(3) . . ?
C11 N9 H9N 114(3) . . ?
C27 N10 C26 129.9(4) . . ?
C27 N10 H10N 111(3) . . ?
C26 N10 H10N 118(3) . . ?
C38 N11 C37 129.3(3) . . ?
C38 N11 H11B 115.3 . . ?
C37 N11 H11B 115.3 . . ?
C49 N12 C44 130.9(4) . . ?
C49 N12 H12N 111(5) . . ?
C44 N12 H12N 117(5) . . ?
N1 C(A1 C(M4 125.9(3) . . ?
N1 C(A1 C(B1 109.9(3) . . ?
C(M4 C(A1 C(B1 123.7(3) . . ?
N1 C(A2 C(M1 125.1(3) . . ?
N1 C(A2 C(B2 109.6(3) . . ?
C(M1 C(A2 C(B2 124.7(3) . . ?
N2 C(A3 C(M1 125.0(3) . . ?
N2 C(A3 C(B3 109.2(3) . . ?
C(M1 C(A3 C(B3 125.1(3) . . ?
N2 C(A4 C(M2 125.1(3) . . ?
N2 C(A4 C(B4 109.2(3) . . ?
C(M2 C(A4 C(B4 125.1(3) . . ?
N3 C(A5 C(M2 124.6(3) . . ?
N3 C(A5 C(B5 109.6(3) . . ?
C(M2 C(A5 C(B5 125.4(4) . . ?
N3 C(A6 C(M3 124.1(3) . . ?
N3 C(A6 C(B6 109.3(3) . . ?
C(M3 C(A6 C(B6 125.7(4) . . ?
N4 C(A7 C(M3 124.9(3) . . ?
N4 C(A7 C(B7 110.1(3) . . ?
C(M3 C(A7 C(B7 124.8(4) . . ?
N4 C(A8 C(M4 124.8(4) . . ?
N4 C(A8 C(B8 109.8(3) . . ?
C(M4 C(A8 C(B8 124.5(4) . . ?
C(B2 C(B1 C(A1 107.2(3) . . ?
C(B2 C(B1 H1B 125(3) . . ?
C(A1 C(B1 H1B 128(3) . . ?
C(B1 C(B2 C(A2 107.2(3) . . ?
C(B1 C(B2 H2B 132(3) . . ?
C(A2 C(B2 H2B 121(3) . . ?
C(B4 C(B3 C(A3 106.7(4) . . ?
C(B4 C(B3 H3B 129(3) . . ?
C(A3 C(B3 H3B 124(3) . . ?
C(B3 C(B4 C(A4 107.8(3) . . ?
C(B3 C(B4 H4B 129(3) . . ?
C(A4 C(B4 H4B 123(3) . . ?
C(B6 C(B5 C(A5 106.6(4) . . ?
C(B6 C(B5 H5B 130(3) . . ?
C(A5 C(B5 H5B 123(3) . . ?
C(B5 C(B6 C(A6 107.7(4) . . ?
C(B5 C(B6 H6B 129(3) . . ?
C(A6 C(B6 H6B 123(3) . . ?
C(B8 C(B7 C(A7 107.3(4) . . ?
C(B8 C(B7 H(BA 126.4 . . ?
C(A7 C(B7 H(BA 126.4 . . ?
C(B7 C(B8 C(A8 106.8(4) . . ?
C(B7 C(B8 H8B 127(3) . . ?
C(A8 C(B8 H8B 125(3) . . ?
C(A3 C(M1 C(A2 122.3(3) . . ?
C(A3 C(M1 C21 119.6(3) . . ?
C(A2 C(M1 C21 117.1(3) . . ?
C(A5 C(M2 C(A4 121.8(3) . . ?
C(A5 C(M2 C32 118.7(3) . . ?
C(A4 C(M2 C32 119.5(3) . . ?
C(A6 C(M3 C(A7 122.3(3) . . ?
C(A6 C(M3 C43 120.0(3) . . ?
C(A7 C(M3 C43 117.7(3) . . ?
C(A1 C(M4 C(A8 121.3(3) . . ?
C(A1 C(M4 C10 119.1(3) . . ?
C(A8 C(M4 C10 118.6(3) . . ?
N6 C1 N5 110.8(4) . . ?
N6 C1 C4 121.5(3) . . ?
N5 C1 C4 127.7(3) . . ?
N6 C2 C3 106.6(4) . . ?
N6 C2 H2 128(3) . . ?
C3 C2 H2 126(3) . . ?
C2 C3 N5 108.8(4) . . ?
C2 C3 H3 127(3) . . ?
N5 C3 H3 125(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
H4A C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
N8 C5 N7 112.0(3) . . ?
N8 C5 C8 120.8(3) . . ?
N7 C5 C8 127.1(4) . . ?
C7 C6 N8 108.8(4) . . ?
C7 C6 H6 130(3) . . ?
N8 C6 H6 121(3) . . ?
C6 C7 N7 108.4(4) . . ?
C6 C7 H7 130(3) . . ?
N7 C7 H7 122(3) . . ?
C5 C8 H10A 117(3) . . ?
C5 C8 H8A 106(3) . . ?
H10A C8 H8A 104(4) . . ?
C5 C8 H9A 112(3) . . ?
H10A C8 H9A 109(4) . . ?
H8A C8 H9A 109(4) . . ?
C15 C10 C11 118.8(4) . . ?
C15 C10 C(M4 119.5(4) . . ?
C11 C10 C(M4 121.7(4) . . ?
N9 C11 C12 122.7(4) . . ?
N9 C11 C10 118.0(4) . . ?
C12 C11 C10 119.3(4) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 115(4) . . ?
C11 C12 H12 125(4) . . ?
C12 C13 C14 121.6(5) . . ?
C12 C13 H13 121(4) . . ?
C14 C13 H13 118(4) . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 H14 121(3) . . ?
C15 C14 H14 121(3) . . ?
C10 C15 C14 121.7(5) . . ?
C10 C15 H15 124(3) . . ?
C14 C15 H15 114(3) . . ?
O1 C16 N9 122.0(5) . . ?
O1 C16 C17 123.0(4) . . ?
N9 C16 C17 115.0(4) . . ?
C19 C17 C16 109.1(4) . . ?
C19 C17 C20 111.5(5) . . ?
C16 C17 C20 108.9(4) . . ?
C19 C17 C18 109.0(5) . . ?
C16 C17 C18 108.9(4) . . ?
C20 C17 C18 109.3(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
C17 C18 H18D 109.5 . . ?
H18A C18 H18D 109.5 . . ?
H18C C18 H18D 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19D 109.5 . . ?
H19B C19 H19D 109.5 . . ?
H19C C19 H19D 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20D 109.5 . . ?
H20B C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
H20B C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C(M1 123.0(3) . . ?
C22 C21 C(M1 118.6(3) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 120(3) . . ?
C21 C22 H22 119(3) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 123(3) . . ?
C22 C23 H23 118(3) . . ?
C23 C24 C25 121.2(4) . . ?
C23 C24 H24 120(3) . . ?
C25 C24 H24 119(3) . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 N10 122.3(4) . . ?
C21 C26 N10 117.1(4) . . ?
O2 C27 N10 122.8(4) . . ?
O2 C27 C28 122.9(4) . . ?
N10 C27 C28 114.4(4) . . ?
C29 C28 C30 110.0(4) . . ?
C29 C28 C31 109.1(4) . . ?
C30 C28 C31 110.3(4) . . ?
C29 C28 C27 109.9(4) . . ?
C30 C28 C27 109.8(4) . . ?
C31 C28 C27 107.6(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H32C 112(3) . . ?
C28 C30 H31C 109(3) . . ?
H32C C30 H31C 111(5) . . ?
C28 C30 H30C 111(4) . . ?
H32C C30 H30C 110(5) . . ?
H31C C30 H30C 104(5) . . ?
C28 C31 H33A 105(3) . . ?
C28 C31 H31A 113(3) . . ?
H33A C31 H31A 109(4) . . ?
C28 C31 H32A 105(4) . . ?
H33A C31 H32A 107(5) . . ?
H31A C31 H32A 116(5) . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 C(M2 118.3(4) . . ?
C37 C32 C(M2 122.5(3) . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 115(3) . . ?
C34 C33 H33 124(3) . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 H34 113(3) . . ?
C33 C34 H34 128(3) . . ?
C34 C35 C36 121.8(4) . . ?
C34 C35 H35 122(3) . . ?
C36 C35 H35 116(3) . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 H36 121(3) . . ?
C37 C36 H36 119(3) . . ?
C36 C37 C32 119.9(4) . . ?
C36 C37 N11 123.4(4) . . ?
C32 C37 N11 116.7(3) . . ?
O3 C38 N11 122.7(4) . . ?
O3 C38 C39 123.1(4) . . ?
N11 C38 C39 114.1(4) . . ?
C42 C39 C41 111.4(5) . . ?
C42 C39 C38 108.4(4) . . ?
C41 C39 C38 106.6(4) . . ?
C42 C39 C40 108.6(4) . . ?
C41 C39 C40 109.1(5) . . ?
C38 C39 C40 112.8(4) . . ?
C39 C40 H41A 105(3) . . ?
C39 C40 H40A 115(4) . . ?
H41A C40 H40A 114(5) . . ?
C39 C40 H42A 104(3) . . ?
H41A C40 H42A 116(4) . . ?
H40A C40 H42A 103(5) . . ?
C39 C41 H41C 109(4) . . ?
C39 C41 H43C 108(3) . . ?
H41C C41 H43C 117(5) . . ?
C39 C41 H42C 115(4) . . ?
H41C C41 H42C 100(5) . . ?
H43C C41 H42C 108(5) . . ?
C39 C42 H43B 110(3) . . ?
C39 C42 H42B 116(4) . . ?
H43B C42 H42B 104(5) . . ?
C39 C42 H44B 109(3) . . ?
H43B C42 H44B 101(5) . . ?
H42B C42 H44B 115(5) . . ?
C48 C43 C44 120.0(4) . . ?
C48 C43 C(M3 118.3(4) . . ?
C44 C43 C(M3 121.7(4) . . ?
C43 C44 C45 118.8(4) . . ?
C43 C44 N12 118.3(4) . . ?
C45 C44 N12 122.9(4) . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120(3) . . ?
C44 C45 H45 120(3) . . ?
C47 C46 C45 121.2(5) . . ?
C47 C46 H46 126(5) . . ?
C45 C46 H46 112(5) . . ?
C46 C47 C48 119.2(5) . . ?
C46 C47 H47 117(4) . . ?
C48 C47 H47 124(4) . . ?
C47 C48 C43 121.0(4) . . ?
C47 C48 H48 119(3) . . ?
C43 C48 H48 120(3) . . ?
O4 C49 N12 121.8(4) . . ?
O4 C49 C50 122.9(4) . . ?
N12 C49 C50 115.2(4) . . ?
C52 C50 C51 110.1(5) . . ?
C52 C50 C53 110.3(5) . . ?
C51 C50 C53 108.6(5) . . ?
C52 C50 C49 108.9(5) . . ?
C51 C50 C49 111.0(4) . . ?
C53 C50 C49 107.9(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C53 H53D 109.5 . . ?
H53B C53 H53D 109.5 . . ?
H53C C53 H53D 109.5 . . ?
C2S C1S C6S 119.2(5) . . ?
C2S C1S H1SA 120.4 . . ?
C6S C1S H1SA 120.4 . . ?
C3S C2S C1S 120.5(6) . . ?
C3S C2S H2SA 119.7 . . ?
C1S C2S H2SA 119.7 . . ?
C2S C3S C4S 120.1(6) . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.1(6) . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 119.3(6) . . ?
C4S C5S H5SA 120.4 . . ?
C6S C5S H5SA 120.4 . . ?
C5S C6S C1S 120.8(5) . . ?
C5S C6S H6SA 119.6 . . ?
C1S C6S H6SA 119.6 . . ?
C8S C7S C12S 118.5(8) . . ?
C8S C7S H7SA 120.8 . . ?
C12S C7S H7SA 120.8 . . ?
C7S C8S C9S 120.6(7) . . ?
C7S C8S H8SA 119.7 . . ?
C9S C8S H8SA 119.7 . . ?
C10S C9S C8S 120.3(8) . . ?
C10S C9S H9SA 119.9 . . ?
C8S C9S H9SA 119.9 . . ?
C9S C10S C11S 119.7(8) . . ?
C9S C10S H10B 120.1 . . ?
C11S C10S H10B 120.1 . . ?
C12S C11S C10S 121.0(7) . . ?
C12S C11S H11A 119.5 . . ?
C10S C11S H11A 119.5 . . ?
C11S C12S C7S 119.9(8) . . ?
C11S C12S H12A 120.0 . . ?
C7S C12S H12A 120.0 . . ?
C14S C13S C18S 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C18S C13S H13A 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14A 120.0 . . ?
C13S C14S H14A 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15A 120.0 . . ?
C14S C15S H15A 120.0 . . ?
C15S C16S C17S 120.0 . . ?
C15S C16S H16A 120.0 . . ?
C17S C16S H16A 120.0 . . ?
C18S C17S C16S 120.0 . . ?
C18S C17S H17A 120.0 . . ?
C16S C17S H17A 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S H18B 120.0 . . ?
C13S C18S H18B 120.0 . . ?
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 N1 1.929(3) . ?
Co1 N4 1.932(3) . ?
Co1 N2 1.934(3) . ?
Co1 N3 1.940(3) . ?
Co1 N7 1.953(3) . ?
Co1 N5 1.972(3) . ?
N1 C(A1 1.363(5) . ?
N1 C(A2 1.372(5) . ?
N2 C(A3 1.367(5) . ?
N2 C(A4 1.370(5) . ?
N3 C(A5 1.364(5) . ?
N3 C(A6 1.367(5) . ?
N4 C(A7 1.362(5) . ?
N4 C(A8 1.368(5) . ?
N5 C1 1.349(5) . ?
N5 C3 1.377(5) . ?
N6 C1 1.321(5) . ?
N6 C2 1.363(6) . ?
N6 H1 0.79(6) . ?
N7 C5 1.354(5) . ?
N7 C7 1.373(5) . ?
N8 C5 1.335(5) . ?
N8 C6 1.372(6) . ?
N9 C16 1.361(6) . ?
N9 C11 1.399(6) . ?
N9 H9N 0.91(5) . ?
N10 C27 1.356(6) . ?
N10 C26 1.411(5) . ?
N10 H10N 0.94(6) . ?
N11 C38 1.366(5) . ?
N11 C37 1.408(5) . ?
N11 H11B 0.8800 . ?
N12 C49 1.345(6) . ?
N12 C44 1.406(6) . ?
N12 H12N 0.73(6) . ?
O1 C16 1.220(6) . ?
O2 C27 1.212(5) . ?
O3 C38 1.203(5) . ?
O4 C49 1.211(5) . ?
C(A1 C(M4 1.397(5) . ?
C(A1 C(B1 1.436(5) . ?
C(A2 C(M1 1.393(5) . ?
C(A2 C(B2 1.438(5) . ?
C(A3 C(M1 1.392(5) . ?
C(A3 C(B3 1.445(5) . ?
C(A4 C(M2 1.394(5) . ?
C(A4 C(B4 1.431(5) . ?
C(A5 C(M2 1.392(5) . ?
C(A5 C(B5 1.440(5) . ?
C(A6 C(M3 1.384(6) . ?
C(A6 C(B6 1.431(5) . ?
C(A7 C(M3 1.398(5) . ?
C(A7 C(B7 1.426(6) . ?
C(A8 C(M4 1.402(5) . ?
C(A8 C(B8 1.434(6) . ?
C(B1 C(B2 1.337(6) . ?
C(B1 H1B 0.86(5) . ?
C(B2 H2B 0.91(5) . ?
C(B3 C(B4 1.342(6) . ?
C(B3 H3B 0.94(4) . ?
C(B4 H4B 0.90(5) . ?
C(B5 C(B6 1.339(6) . ?
C(B5 H5B 1.01(5) . ?
C(B6 H6B 0.89(5) . ?
C(B7 C(B8 1.341(6) . ?
C(B7 H(BA 0.9500 . ?
C(B8 H8B 0.90(5) . ?
C(M1 C21 1.489(5) . ?
C(M2 C32 1.498(5) . ?
C(M3 C43 1.506(5) . ?
C(M4 C10 1.498(5) . ?
C1 C4 1.481(6) . ?
C2 C3 1.365(6) . ?
C2 H2 1.02(5) . ?
C3 H3 0.92(5) . ?
C4 H4A 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C5 C8 1.489(6) . ?
C6 C7 1.353(6) . ?
C6 H6 0.92(5) . ?
C7 H7 0.95(5) . ?
C8 H10A 1.01(5) . ?
C8 H8A 0.92(5) . ?
C8 H9A 1.01(5) . ?
C10 C15 1.381(6) . ?
C10 C11 1.400(6) . ?
C11 C12 1.399(6) . ?
C12 C13 1.355(7) . ?
C12 H12 0.93(6) . ?
C13 C14 1.381(8) . ?
C13 H13 0.92(6) . ?
C14 C15 1.384(7) . ?
C14 H14 1.07(6) . ?
C15 H15 0.99(6) . ?
C16 C17 1.521(7) . ?
C17 C19 1.505(7) . ?
C17 C20 1.524(8) . ?
C17 C18 1.529(7) . ?
C18 H18A 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C21 C26 1.396(6) . ?
C21 C22 1.402(5) . ?
C22 C23 1.383(6) . ?
C22 H22 0.98(5) . ?
C23 C24 1.369(7) . ?
C23 H23 1.09(5) . ?
C24 C25 1.391(6) . ?
C24 H24 1.02(5) . ?
C25 C26 1.391(6) . ?
C25 H25A 0.9500 . ?
C27 C28 1.538(6) . ?
C28 C29 1.510(7) . ?
C28 C30 1.517(7) . ?
C28 C31 1.531(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H32C 0.95(6) . ?
C30 H31C 0.90(5) . ?
C30 H30C 0.96(6) . ?
C31 H33A 0.97(5) . ?
C31 H31A 1.01(5) . ?
C31 H32A 0.99(8) . ?
C32 C33 1.377(6) . ?
C32 C37 1.399(6) . ?
C33 C34 1.400(6) . ?
C33 H33 1.02(5) . ?
C34 C35 1.364(7) . ?
C34 H34 1.13(6) . ?
C35 C36 1.386(7) . ?
C35 H35 1.00(6) . ?
C36 C37 1.391(6) . ?
C36 H36 0.91(5) . ?
C38 C39 1.534(6) . ?
C39 C42 1.520(7) . ?
C39 C41 1.526(8) . ?
C39 C40 1.536(7) . ?
C40 H41A 1.07(5) . ?
C40 H40A 1.00(7) . ?
C40 H42A 0.96(6) . ?
C41 H41C 0.92(6) . ?
C41 H43C 1.01(6) . ?
C41 H42C 0.99(7) . ?
C42 H43B 0.91(6) . ?
C42 H42B 1.03(8) . ?
C42 H44B 1.08(6) . ?
C43 C48 1.384(6) . ?
C43 C44 1.385(6) . ?
C44 C45 1.395(6) . ?
C45 C46 1.385(8) . ?
C45 H45 0.94(5) . ?
C46 C47 1.362(8) . ?
C46 H46 0.84(7) . ?
C47 C48 1.374(6) . ?
C47 H47 0.90(6) . ?
C48 H48 1.03(5) . ?
C49 C50 1.541(7) . ?
C50 C52 1.505(9) . ?
C50 C51 1.510(8) . ?
C50 C53 1.528(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C1S C2S 1.368(8) . ?
C1S C6S 1.378(8) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.357(8) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.387(8) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.362(8) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.376(9) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.355(10) . ?
C7S C12S 1.419(10) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.389(10) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.356(9) . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.373(11) . ?
C10S H10B 0.9500 . ?
C11S C12S 1.347(11) . ?
C11S H11A 0.9500 . ?
C12S H12A 0.9500 . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14A 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15A 0.9500 . ?
C16S C17S 1.3900 . ?
C16S H16A 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17A 0.9500 . ?
C18S H18B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H1 N8 0.79(6) 1.87(6) 2.662(5) 171(6) 4_575
