#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:50:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105385.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_7105385
loop_
_publ_author_name
'Miras, Haralampos N.'
'Chakraborty, Indranil'
'Raptis, Raphael G.'
_publ_section_title
;
 Tri-, deca- and dodecanuclear Co(iii)--pyrazolate metallacycles
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              2569
_journal_paper_doi               10.1039/b920486e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C104 H27 Co3 N23 O21 P4'
_chemical_formula_weight         2235.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.330(7)
_cell_length_b                   16.335(3)
_cell_length_c                   19.603(4)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      51.331
_cell_measurement_theta_min      4.524
_cell_volume                     10079(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Diamond v. 3.2'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Gemini Kappa CCD'
_diffrn_measurement_method       'ω & π 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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36062
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10796
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.911
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+39.8021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                6495
_reflns_number_total             10796
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b920486e.txt
_cod_data_source_block           co3
_cod_original_cell_volume        10079(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7105385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.54078(6) 0.5000 0.18834(10) 0.0147(5) Uani 1 2 d S . .
Co2 Co 0.60683(4) 0.59487(8) 0.31173(7) 0.0172(4) Uani 1 1 d . . .
P1 P 0.32046(11) 0.0000 0.98766(19) 0.0174(8) Uani 1 2 d S . .
P2 P 0.23802(11) 0.0000 0.8574(2) 0.0179(8) Uani 1 2 d S . .
P3 P 0.49742(11) 0.0000 1.2672(2) 0.0197(8) Uani 1 2 d S . .
P4 P 0.58035(11) 0.0000 1.3952(2) 0.0228(9) Uani 1 2 d S . .
O1 O 0.5851(3) 0.5000 0.2703(5) 0.017(2) Uani 1 2 d S . .
O2 O 0.5967(3) 0.7117(5) -0.0040(4) 0.042(2) Uani 1 1 d . . .
O3 O 0.6477(3) 0.7662(5) 0.0839(4) 0.040(2) Uani 1 1 d . . .
O4 O 0.4133(2) 0.6918(5) 0.2598(4) 0.0323(19) Uani 1 1 d . . .
O5 O 0.4588(2) 0.7538(6) 0.3508(4) 0.044(2) Uani 1 1 d . . .
O6 O 0.7889(2) 0.5666(5) 0.3674(4) 0.036(2) Uani 1 1 d . . .
O7 O 0.6112(3) 0.5663(5) 0.6106(4) 0.037(2) Uani 1 1 d . . .
O8 O 0.6598(2) 0.7300(4) 0.3383(4) 0.0267(17) Uani 1 1 d . . .
O9 O 0.6147(2) 0.7328(5) 0.3954(4) 0.0298(18) Uani 1 1 d . . .
O10 O 0.4783(2) 0.4343(4) 0.0720(4) 0.0259(17) Uani 1 1 d . . .
N1 N 0.5716(2) 0.5856(5) 0.1594(4) 0.0149(17) Uani 1 1 d . . .
N2 N 0.6016(2) 0.6270(5) 0.2143(4) 0.0165(17) Uani 1 1 d . . .
N3 N 0.5188(2) 0.5838(5) 0.2354(4) 0.0157(17) Uani 1 1 d . . .
N4 N 0.5478(2) 0.6258(5) 0.2909(4) 0.0203(19) Uani 1 1 d . . .
N5 N 0.6611(2) 0.5427(5) 0.3264(4) 0.0178(18) Uani 1 1 d . . .
N6 N 0.6084(2) 0.5425(5) 0.4008(4) 0.0202(19) Uani 1 1 d . . .
N7 N 0.6169(3) 0.7202(5) 0.0608(5) 0.028(2) Uani 1 1 d . . .
N8 N 0.4499(3) 0.7052(6) 0.3000(5) 0.026(2) Uani 1 1 d . . .
N9 N 0.7705(4) 0.5000 0.3614(7) 0.027(3) Uani 1 2 d S . .
N10 N 0.6111(4) 0.5000 0.5806(7) 0.029(3) Uani 1 2 d S . .
N11 N 0.6299(3) 0.6976(5) 0.3535(5) 0.024(2) Uani 1 1 d . . .
N12 N 0.4937(3) 0.5000 0.1004(6) 0.017(2) Uani 1 2 d S . .
N13 N 0.2821(4) 0.0000 0.9168(7) 0.052(5) Uani 1 2 d S A .
N14 N 0.5342(4) 0.0000 1.3403(7) 0.037(4) Uani 1 2 d S B .
C1 C 0.5727(3) 0.6143(5) 0.0966(5) 0.014(2) Uani 1 1 d . . .
H1 H 0.5557 0.5973 0.0510 0.017 Uiso 1 1 calc R . .
C2 C 0.6041(3) 0.6747(6) 0.1118(5) 0.017(2) Uani 1 1 d . . .
C3 C 0.6212(3) 0.6798(5) 0.1856(5) 0.015(2) Uani 1 1 d . . .
H3 H 0.6430 0.7147 0.2111 0.018 Uiso 1 1 calc R . .
C4 C 0.4799(3) 0.6072(6) 0.2316(5) 0.017(2) Uani 1 1 d . . .
H4 H 0.4547 0.5886 0.1983 0.021 Uiso 1 1 calc R . .
C5 C 0.4835(3) 0.6640(6) 0.2858(5) 0.020(2) Uani 1 1 d . . .
C6 C 0.5266(3) 0.6740(7) 0.3214(5) 0.023(2) Uani 1 1 d . . .
H6 H 0.5387 0.7088 0.3603 0.028 Uiso 1 1 calc R . .
C7 C 0.7005(3) 0.5685(6) 0.3392(5) 0.018(2) Uani 1 1 d . . .
H7 H 0.7094 0.6228 0.3423 0.022 Uiso 1 1 calc R . .
C8 C 0.7261(4) 0.5000 0.3471(7) 0.020(3) Uani 1 2 d S . .
C9 C 0.6099(3) 0.5680(7) 0.4658(5) 0.023(2) Uani 1 1 d . . .
H9 H 0.6105 0.6223 0.4805 0.028 Uiso 1 1 calc R . .
C10 C 0.6106(4) 0.5000 0.5080(8) 0.023(3) Uani 1 2 d S . .
C21 C 0.2279(4) 0.0957(7) 0.8004(7) 0.011(5) Uiso 0.50 1 d PGD A 1
C22 C 0.2620(3) 0.1461(8) 0.8031(7) 0.016(4) Uiso 0.50 1 d PGD A 1
C23 C 0.2552(3) 0.2179(7) 0.7629(8) 0.021(5) Uiso 0.50 1 d PGD A 1
C24 C 0.2144(4) 0.2393(6) 0.7198(7) 0.025(5) Uiso 0.50 1 d PGD A 1
C25 C 0.1803(3) 0.1889(8) 0.7171(7) 0.021(4) Uiso 0.50 1 d PGD A 1
C26 C 0.1870(3) 0.1171(7) 0.7573(7) 0.018(4) Uiso 0.50 1 d PGD A 1
C21' C 0.2369(5) 0.0845(7) 0.8038(7) 0.020(5) Uiso 0.50 1 d PGD A 2
C22' C 0.2653(4) 0.1478(8) 0.8325(6) 0.017(4) Uiso 0.50 1 d PGD A 2
C23' C 0.2641(4) 0.2184(7) 0.7923(7) 0.021(5) Uiso 0.50 1 d PGD A 2
C24' C 0.2346(4) 0.2256(7) 0.7234(7) 0.022(4) Uiso 0.50 1 d PGD A 2
C25' C 0.2062(4) 0.1623(8) 0.6947(6) 0.029(5) Uiso 0.50 1 d PGD A 2
C26' C 0.2074(4) 0.0917(7) 0.7349(7) 0.028(5) Uiso 0.50 1 d PGD A 2
C27 C 0.1939(4) 0.0000 0.8915(8) 0.018(3) Uani 1 2 d SD . 3
C28 C 0.1641(6) 0.0639(12) 0.8713(12) 0.029(5) Uani 0.50 1 d PD . 3
C29 C 0.1312(6) 0.0634(14) 0.9019(12) 0.035(6) Uani 0.50 1 d PD . 3
C30 C 0.1275(5) 0.0000 0.9471(9) 0.034(4) Uani 1 2 d SD . 3
C28' C 0.1911(6) 0.0604(13) 0.9401(11) 0.023(4) Uiso 0.50 1 d PD . 4
C29' C 0.1573(7) 0.0616(14) 0.9665(13) 0.031(5) Uiso 0.50 1 d PD . 4
C31 C 0.4941(4) 0.0899(7) 1.2220(7) 0.015(4) Uani 0.50 1 d PGD B 5
C36 C 0.5307(3) 0.1205(8) 1.2120(8) 0.020(5) Uiso 0.50 1 d PGD B 5
C35 C 0.5286(4) 0.1908(9) 1.1710(9) 0.024(6) Uiso 0.50 1 d PGD B 5
C34 C 0.4900(5) 0.2304(7) 1.1400(8) 0.028(5) Uani 0.50 1 d PGD B 5
C33 C 0.4534(4) 0.1997(7) 1.1499(7) 0.023(5) Uani 0.50 1 d PGD B 5
C32 C 0.4554(3) 0.1295(7) 1.1909(7) 0.019(4) Uani 0.50 1 d PGD B 5
C31' C 0.5014(4) 0.0836(6) 1.2027(6) 0.010(5) Uiso 0.50 1 d PGD B 6
C32' C 0.4781(4) 0.0742(6) 1.1299(6) 0.015(4) Uani 0.50 1 d PGD B 6
C33' C 0.4782(4) 0.1358(8) 1.0811(5) 0.025(5) Uani 0.50 1 d PGD B 6
C34' C 0.5015(4) 0.2069(7) 1.1050(6) 0.020(4) Uani 0.50 1 d PGD B 6
C36' C 0.5248(4) 0.2163(7) 1.1778(7) 0.021(5) Uani 0.50 1 d PGD B 6
C35' C 0.5247(4) 0.1547(8) 1.2266(5) 0.015(4) Uani 0.50 1 d PGD B 6
C49 C 0.6210(4) 0.0000 1.3536(8) 0.024(3) Uani 1 2 d S . 6
C50 C 0.6352(3) -0.0740(7) 1.3349(6) 0.028(3) Uani 1 1 d . . 6
H50 H 0.6260 -0.1234 1.3482 0.034 Uiso 1 1 calc R . 6
C51 C 0.6637(3) -0.0731(7) 1.2955(6) 0.033(3) Uani 1 1 d . . 6
H51 H 0.6732 -0.1221 1.2821 0.040 Uiso 1 1 calc R . 6
C52 C 0.6772(5) 0.0000 1.2770(9) 0.034(4) Uani 1 2 d S . 6
H52 H 0.6962 0.0000 1.2512 0.041 Uiso 1 2 calc SR . 6
O51 O 0.3261(5) 0.5000 0.8526(9) 0.078(5) Uani 1 2 d S . 6
C82 C 0.3013(4) 0.4269(8) 0.8511(9) 0.058(5) Uani 1 1 d . . 6
C80 C 0.2562(5) 0.4555(13) 0.8290(8) 0.097(9) Uani 1 1 d . . 6
C17 C 0.4433(3) 0.0313(7) 0.9324(7) 0.022(4) Uiso 0.50 1 d PGD . 7
C18 C 0.4357(3) 0.0845(7) 0.9821(7) 0.021(4) Uiso 0.50 1 d PGD . 7
C20 C 0.3987(4) 0.0773(7) 0.9995(6) 0.017(4) Uiso 0.50 1 d PGD . 7
C18' C 0.3692(3) 0.0169(7) 0.9672(6) 0.015(4) Uiso 0.50 1 d PGD . 7
C19 C 0.3768(3) -0.0364(6) 0.9175(6) 0.020(4) Uiso 0.50 1 d PGD . 7
C19' C 0.4138(4) -0.0292(7) 0.9001(7) 0.026(5) Uiso 0.50 1 d PGD . 7
C42' C 0.4216(4) 0.0905(6) 1.2524(7) 0.024(5) Uani 0.50 1 d PGD . 8
C41' C 0.3846(4) 0.1038(7) 1.2691(8) 0.027(5) Uani 0.50 1 d PGD . 8
C40' C 0.3737(4) 0.0508(9) 1.3156(8) 0.029(5) Uani 0.50 1 d PGD . 8
C39' C 0.3998(4) -0.0155(8) 1.3455(7) 0.027(7) Uani 0.50 1 d PGD . 8
C37' C 0.4367(4) -0.0287(6) 1.3288(7) 0.020(5) Uani 0.50 1 d PGD . 8
C38' C 0.4476(3) 0.0243(6) 1.2823(7) 0.011(4) Uiso 0.50 1 d PGD . 8
C43 C 0.5878(3) -0.0885(6) 1.4521(5) 0.022(2) Uani 1 1 d . B 8
C48 C 0.6281(3) -0.1096(6) 1.4992(5) 0.021(2) Uani 1 1 d . B 8
H48 H 0.6517 -0.0792 1.4993 0.025 Uiso 1 1 calc R B 8
C44 C 0.5532(4) -0.1358(8) 1.4520(6) 0.036(3) Uani 1 1 d . B 8
H44 H 0.5262 -0.1231 1.4207 0.043 Uiso 1 1 calc R B 8
C47 C 0.6328(4) -0.1747(6) 1.5451(6) 0.026(2) Uani 1 1 d . B 8
H47 H 0.6596 -0.1879 1.5766 0.031 Uiso 1 1 calc R B 8
C46 C 0.5980(4) -0.2213(7) 1.5449(6) 0.030(3) Uani 1 1 d . B 8
H46 H 0.6015 -0.2654 1.5763 0.036 Uiso 1 1 calc R B 8
C45 C 0.5587(4) -0.2020(8) 1.4985(7) 0.040(3) Uani 1 1 d . B 8
H45 H 0.5353 -0.2335 1.4981 0.048 Uiso 1 1 calc R B 8
O60 O 0.7333(9) 0.521(3) 0.5417(17) 0.174(17) Uiso 0.50 1 d PD . -1
C90 C 0.7683(8) 0.5489(14) 0.5196(14) 0.043(6) Uiso 0.50 1 d PD . .
C92 C 0.7643(10) 0.6444(17) 0.5123(19) 0.073(10) Uiso 0.50 1 d PD . .
C93 C 0.7346(11) 0.691(2) 0.538(2) 0.087(11) Uiso 0.50 1 d PD . .
C94 C 0.726(2) 0.607(3) 0.561(4) 0.19(3) Uiso 0.50 1 d PD . .
C96 C 0.5086(9) 0.5723(15) 0.4762(14) 0.133(9) Uiso 1 1 d . . .
C95 C 0.4983(7) 0.5000 0.4349(11) 0.053(5) Uiso 1 2 d S . .
C16 C 0.3034(4) 0.1605(8) 1.0296(5) 0.021(4) Uiso 0.50 1 d PGD . 9
C11 C 0.3206(4) 0.0840(7) 1.0531(6) 0.021(6) Uiso 0.50 1 d PGD . 9
C12 C 0.3399(4) 0.0691(6) 1.1265(7) 0.018(4) Uiso 0.50 1 d PGD . 9
C14 C 0.3418(4) 0.1307(8) 1.1763(5) 0.022(4) Uiso 0.50 1 d PGD . 9
C13 C 0.3246(5) 0.2073(6) 1.1528(6) 0.022(4) Uiso 0.50 1 d PGD . 9
C15 C 0.3053(4) 0.2222(6) 1.0795(7) 0.020(5) Uiso 0.50 1 d PGD . 9
C11' C 0.3199(6) 0.0892(11) 1.0325(13) 0.014(4) Uiso 0.50 1 d PD . 10
C16' C 0.2817(6) 0.1157(12) 1.0382(11) 0.025(5) Uiso 0.50 1 d PD . 10
C12' C 0.3571(6) 0.1358(11) 1.0599(11) 0.022(4) Uiso 0.50 1 d PD . 10
C13' C 0.3548(7) 0.2079(13) 1.0975(13) 0.036(6) Uiso 0.50 1 d PD . 10
C15' C 0.2806(7) 0.1873(13) 1.0766(12) 0.034(5) Uiso 0.50 1 d PD . 10
C14' C 0.3170(7) 0.2315(13) 1.1066(14) 0.028(5) Uiso 0.50 1 d PD . 10
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'
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'
P P 0.1023 0.0942 '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
O1 Co1 N12 179.6(4) . . ?
O1 Co1 N3 84.4(3) . . ?
N12 Co1 N3 95.9(3) . . ?
O1 Co1 N3 84.4(3) . 6_565 ?
N12 Co1 N3 95.9(3) . 6_565 ?
N3 Co1 N3 90.7(4) . 6_565 ?
O1 Co1 N1 84.4(3) . 6_565 ?
N12 Co1 N1 95.4(3) . 6_565 ?
N3 Co1 N1 168.7(4) . 6_565 ?
N3 Co1 N1 87.1(3) 6_565 6_565 ?
O1 Co1 N1 84.4(3) . . ?
N12 Co1 N1 95.4(3) . . ?
N3 Co1 N1 87.1(3) . . ?
N3 Co1 N1 168.7(4) 6_565 . ?
N1 Co1 N1 93.0(4) 6_565 . ?
O1 Co2 N11 178.4(4) . . ?
O1 Co2 N6 85.0(4) . . ?
N11 Co2 N6 96.6(4) . . ?
O1 Co2 N2 84.0(4) . . ?
N11 Co2 N2 94.4(3) . . ?
N6 Co2 N2 169.0(3) . . ?
O1 Co2 N5 84.6(3) . . ?
N11 Co2 N5 95.6(3) . . ?
N6 Co2 N5 85.7(3) . . ?
N2 Co2 N5 92.4(3) . . ?
O1 Co2 N4 84.2(4) . . ?
N11 Co2 N4 95.7(3) . . ?
N6 Co2 N4 91.6(3) . . ?
N2 Co2 N4 88.1(3) . . ?
N5 Co2 N4 168.6(3) . . ?
N13 P1 C11' 108.5(7) . . ?
N13 P1 C11' 108.5(7) . 6 ?
C11' P1 C11' 117.4(16) . 6 ?
N13 P1 C18' 109.6(6) . 6 ?
C11' P1 C18' 113.9(7) . 6 ?
C11' P1 C18' 98.4(7) 6 6 ?
N13 P1 C18' 109.6(6) . . ?
C11' P1 C18' 98.4(7) . . ?
C11' P1 C18' 113.9(7) 6 . ?
C18' P1 C18' 17.4(7) 6 . ?
N13 P1 C11 115.4(5) . . ?
C11' P1 C11 11.8(9) . . ?
C11' P1 C11 105.7(9) 6 . ?
C18' P1 C11 117.4(6) 6 . ?
C18' P1 C11 103.8(6) . . ?
N13 P1 C11 115.4(10) . 6 ?
C11' P1 C11 105.7(11) . 6 ?
C11' P1 C11 11.8(11) 6 6 ?
C18' P1 C11 103.8(10) 6 6 ?
C18' P1 C11 117.4(11) . 6 ?
C11 P1 C11 93.9(12) . 6 ?
N13 P2 C21' 106.5(5) . 6 ?
N13 P2 C21' 106.5(5) . . ?
C21' P2 C21' 106.0(10) 6 . ?
N13 P2 C27 114.2(7) . . ?
C21' P2 C27 111.6(6) 6 . ?
C21' P2 C27 111.6(6) . . ?
N13 P2 C21 112.8(5) . 6 ?
C21' P2 C21 9.5(7) 6 6 ?
C21' P2 C21 109.7(5) . 6 ?
C27 P2 C21 102.2(5) . 6 ?
N13 P2 C21 112.8(5) . . ?
C21' P2 C21 109.7(5) 6 . ?
C21' P2 C21 9.5(7) . . ?
C27 P2 C21 102.2(5) . . ?
C21 P2 C21 111.9(8) 6 . ?
N14 P3 C31 112.2(5) . 6 ?
N14 P3 C31 112.2(5) . . ?
C31 P3 C31 119.4(10) 6 . ?
N14 P3 C38' 109.7(6) . . ?
C31 P3 C38' 111.4(6) 6 . ?
C31 P3 C38' 89.4(6) . . ?
N14 P3 C38' 109.7(6) . 6 ?
C31 P3 C38' 89.4(6) 6 6 ?
C31 P3 C38' 111.4(6) . 6 ?
C38' P3 C38' 25.1(7) . 6 ?
N14 P3 C31' 114.1(5) . 6 ?
C31 P3 C31' 15.5(5) 6 6 ?
C31 P3 C31' 106.3(7) . 6 ?
C38' P3 C31' 122.1(6) . 6 ?
C38' P3 C31' 102.6(6) 6 6 ?
N14 P3 C31' 114.1(5) . . ?
C31 P3 C31' 106.3(7) 6 . ?
C31 P3 C31' 15.5(5) . . ?
C38' P3 C31' 102.6(5) . . ?
C38' P3 C31' 122.1(6) 6 . ?
C31' P3 C31' 92.2(8) 6 . ?
N14 P4 C43 109.5(4) . 6 ?
N14 P4 C43 109.5(4) . . ?
C43 P4 C43 107.5(6) 6 . ?
N14 P4 C49 113.9(7) . . ?
C43 P4 C49 108.1(4) 6 . ?
C43 P4 C49 108.1(4) . . ?
Co2 O1 Co2 120.1(5) . 6_565 ?
Co2 O1 Co1 119.9(3) . . ?
Co2 O1 Co1 119.9(3) 6_565 . ?
C1 N1 N2 108.5(7) . . ?
C1 N1 Co1 135.1(7) . . ?
N2 N1 Co1 116.4(6) . . ?
C3 N2 N1 108.7(8) . . ?
C3 N2 Co2 134.9(7) . . ?
N1 N2 Co2 116.4(6) . . ?
C4 N3 N4 108.6(7) . . ?
C4 N3 Co1 134.0(7) . . ?
N4 N3 Co1 117.0(6) . . ?
C6 N4 N3 108.3(8) . . ?
C6 N4 Co2 135.6(7) . . ?
N3 N4 Co2 115.8(6) . . ?
C7 N5 N5 108.6(6) . 6_565 ?
C7 N5 Co2 135.2(7) . . ?
N5 N5 Co2 116.1(2) 6_565 . ?
C9 N6 N6 108.3(6) . 6_565 ?
C9 N6 Co2 135.3(8) . . ?
N6 N6 Co2 116.3(2) 6_565 . ?
O3 N7 O2 123.7(9) . . ?
O3 N7 C2 117.8(9) . . ?
O2 N7 C2 118.5(9) . . ?
O5 N8 O4 123.6(8) . . ?
O5 N8 C5 118.2(9) . . ?
O4 N8 C5 118.2(9) . . ?
O6 N9 O6 123.4(12) . 6_565 ?
O6 N9 C8 118.3(6) . . ?
O6 N9 C8 118.3(6) 6_565 . ?
O7 N10 O7 122.9(12) . 6_565 ?
O7 N10 C10 118.5(6) . . ?
O7 N10 C10 118.5(6) 6_565 . ?
O9 N11 O8 119.7(9) . . ?
O9 N11 Co2 119.6(7) . . ?
O8 N11 Co2 120.7(6) . . ?
O10 N12 O10 119.9(12) 6_565 . ?
O10 N12 Co1 120.0(6) 6_565 . ?
O10 N12 Co1 120.0(6) . . ?
P2 N13 P1 167.4(9) . . ?
P3 N14 P4 159.9(9) . . ?
N1 C1 C2 107.3(8) . . ?
N1 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
C3 C2 C1 106.8(8) . . ?
C3 C2 N7 126.5(9) . . ?
C1 C2 N7 126.6(9) . . ?
N2 C3 C2 108.7(8) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C4 C5 108.2(8) . . ?
N3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
C6 C5 C4 106.2(8) . . ?
C6 C5 N8 127.1(10) . . ?
C4 C5 N8 126.6(9) . . ?
N4 C6 C5 108.7(9) . . ?
N4 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 C8 107.4(9) . . ?
N5 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
C7 C8 C7 107.9(11) . 6_565 ?
C7 C8 N9 126.1(6) . . ?
C7 C8 N9 126.1(6) 6_565 . ?
N6 C9 C10 108.1(10) . . ?
N6 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
C9 C10 C9 107.1(12) 6_565 . ?
C9 C10 N10 126.4(6) 6_565 . ?
C9 C10 N10 126.4(6) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P2 118.9(7) . . ?
C26 C21 P2 121.1(7) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C22' C21' C26' 120.0 . . ?
C22' C21' P2 118.2(8) . . ?
C26' C21' P2 121.7(8) . . ?
C23' C22' C21' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C28 C27 C28 96.0(19) . 6 ?
C28 C27 P2 118.8(10) . . ?
C28 C27 P2 118.8(10) 6 . ?
C27 C28 C29 116.8(19) . . ?
C30 C29 C28 121.2(19) . . ?
C29 C30 C29 95.9(19) 6 . ?
C29' C28' C28' 90.8(13) . 6 ?
C28' C29' C29' 89.2(13) . 6 ?
C36 C31 C32 120.0 . . ?
C36 C31 P3 118.3(8) . . ?
C32 C31 P3 121.5(8) . . ?
C31 C36 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C34 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32' C31' C35' 120.0 . . ?
C32' C31' P3 117.9(7) . . ?
C35' C31' P3 122.0(7) . . ?
C31' C32' C33' 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C36' C34' C33' 120.0 . . ?
C34' C36' C35' 120.0 . . ?
C36' C35' C31' 120.0 . . ?
C50 C49 C50 120.7(12) 6 . ?
C50 C49 P4 119.5(6) 6 . ?
C50 C49 P4 119.5(6) . . ?
C49 C50 C51 119.1(10) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 119.7(11) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C51 121.8(13) 6 . ?
C51 C52 H52 119.1 6 . ?
C51 C52 H52 119.1 . . ?
C82 O51 C82 111.2(15) 6_565 . ?
O51 C82 C80 105.1(12) . . ?
C80 C80 C82 108.2(9) 6_565 . ?
C19' C17 C17 88.0(13) 6 6 ?
C19' C17 C18 95.8(8) 6 . ?
C17 C17 C18 128.7(4) 6 . ?
C19' C17 C19' 43.3(13) 6 . ?
C17 C17 C19' 44.7(4) 6 . ?
C18 C17 C19' 120.0 . . ?
C20 C18 C17 120.0 . . ?
C20 C18 C19' 92.60(9) . 6 ?
C17 C18 C19' 33.2(3) . 6 ?
C18 C20 C18' 120.0 . . ?
C18 C20 C19 86.56(8) . 6 ?
C18' C20 C19 42.1(5) . 6 ?
C18 C20 C18' 114.0(2) . 6 ?
C18' C20 C18' 12.3(4) . 6 ?
C19 C20 C18' 46.6(5) 6 6 ?
C18' C18' C19 106.4(10) 6 6 ?
C18' C18' C20 135.3 6 . ?
C19 C18' C20 82.4(7) 6 . ?
C18' C18' C19 51.3 6 . ?
C19 C18' C19 55.1(10) 6 . ?
C20 C18' C19 120.0 . . ?
C18' C18' P1 81.3(7) 6 . ?
C19 C18' P1 134.6(8) 6 . ?
C20 C18' P1 123.8(6) . . ?
C19 C18' P1 116.2(6) . . ?
C18' C18' C20 32.4(4) 6 6 ?
C19 C18' C20 106.8(8) 6 6 ?
C20 C18' C20 102.8(4) . 6 ?
C19 C18' C20 60.92(17) . 6 ?
P1 C18' C20 102.3(9) . 6 ?
C18' C19 C19 73.6(11) 6 6 ?
C18' C19 C19' 131.0(4) 6 . ?
C19 C19 C19' 85.2 6 . ?
C18' C19 C18' 22.4(11) 6 . ?
C19 C19 C18' 51.3 6 . ?
C19' C19 C18' 120.0 . . ?
C18' C19 C20 55.5(5) 6 6 ?
C19 C19 C20 113.6(7) 6 6 ?
C19' C19 C20 97.3 . 6 ?
C18' C19 C20 72.5(6) . 6 ?
C18' C19 C19' 111.6(10) 6 6 ?
C19 C19 C19' 52.3(6) 6 6 ?
C19' C19 C19' 32.9(6) . 6 ?
C18' C19 C19' 93.2(5) . 6 ?
C20 C19 C19' 108.6(4) 6 6 ?
C19' C19' C17 92.0(14) 6 6 ?
C19' C19' C19 94.8 6 . ?
C17 C19' C19 128.4(5) 6 . ?
C19' C19' C17 44.7 6 . ?
C17 C19' C17 47.3(14) 6 . ?
C19 C19' C17 120.0 . . ?
C19' C19' C19 52.3(6) 6 6 ?
C17 C19' C19 121.1(9) 6 6 ?
C19 C19' C19 42.6(6) . 6 ?
C17 C19' C19 85.1(5) . 6 ?
C19' C19' C18 120.5(6) 6 6 ?
C17 C19' C18 51.0(10) 6 6 ?
C19 C19' C18 82.5 . 6 ?
C17 C19' C18 86.0(5) . 6 ?
C19 C19' C18 103.9(4) 6 6 ?
C41' C42' C38' 120.0 . . ?
C41' C42' C37' 85.18(15) . 6 ?
C38' C42' C37' 38.8(4) . 6 ?
C42' C41' C40' 120.0 . . ?
C42' C41' C39' 92.23(14) . 6 ?
C40' C41' C39' 28.8 . 6 ?
C39' C40' C39' 17.7(12) 6 . ?
C39' C40' C41' 111.3(7) 6 . ?
C39' C40' C41' 120.0 . . ?
C39' C40' C40' 56.5(12) 6 6 ?
C39' C40' C40' 38.9 . 6 ?
C41' C40' C40' 128.5 . 6 ?
C39' C39' C40' 123.5(13) 6 6 ?
C39' C39' C40' 38.9 6 . ?
C40' C39' C40' 84.6(13) 6 . ?
C39' C39' C37' 99.0 6 . ?
C40' C39' C37' 114.7(7) 6 . ?
C40' C39' C37' 120.0 . . ?
C39' C39' C37' 62.3(7) 6 6 ?
C40' C39' C37' 135.1(2) 6 6 ?
C40' C39' C37' 88.7(6) . 6 ?
C37' C39' C37' 36.7(7) . 6 ?
C39' C39' C41' 135.6(5) 6 6 ?
C40' C39' C41' 39.9(7) 6 6 ?
C40' C39' C41' 105.9(4) . 6 ?
C37' C39' C41' 74.8 . 6 ?
C37' C39' C41' 101.4(5) 6 6 ?
C37' C37' C38' 86.2(11) 6 6 ?
C37' C37' C39' 81.0 6 . ?
C38' C37' C39' 138.7(4) 6 . ?
C37' C37' C38' 51.5 6 . ?
C38' C37' C38' 34.7(11) 6 . ?
C39' C37' C38' 120.0 . . ?
C37' C37' C39' 62.3(9) 6 6 ?
C38' C37' C39' 130.6(9) 6 6 ?
C39' C37' C39' 18.8(9) . 6 ?
C38' C37' C39' 104.2(7) . 6 ?
C37' C37' C42' 125.5(9) 6 6 ?
C38' C37' C42' 53.1(6) 6 6 ?
C39' C37' C42' 105.4(7) . 6 ?
C38' C37' C42' 82.0(9) . 6 ?
C39' C37' C42' 115.3(7) 6 6 ?
C38' C38' C37' 93.8(11) 6 6 ?
C38' C38' C37' 51.5 6 . ?
C37' C38' C37' 42.4(11) 6 . ?
C38' C38' C42' 141.1 6 . ?
C37' C38' C42' 88.1(9) 6 . ?
C37' C38' C42' 120.0 . . ?
C38' C38' P3 77.4(6) 6 . ?
C37' C38' P3 136.2(8) 6 . ?
C37' C38' P3 114.8(6) . . ?
C42' C38' P3 125.2(6) . . ?
C44 C43 C48 118.7(10) . . ?
C44 C43 P4 120.2(9) . . ?
C48 C43 P4 121.1(7) . . ?
C47 C48 C43 120.2(9) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C45 C44 C43 120.2(11) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C48 C47 C46 120.7(11) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C45 C46 C47 119.7(11) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C45 C44 120.5(10) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C90 O60 C94 90(4) . . ?
C90 O60 C90 58(2) . 6_565 ?
C94 O60 C90 147(4) . 6_565 ?
O60 C90 C92 107(3) . . ?
O60 C90 C90 72(2) . 6_565 ?
C92 C90 C90 174.1(17) . 6_565 ?
O60 C90 O60 21(3) . 6_565 ?
C92 C90 O60 128(2) . 6_565 ?
C90 C90 O60 50.2(13) 6_565 6_565 ?
C93 C92 C90 122(3) . . ?
C93 C92 C94 50.6(19) . . ?
C90 C92 C94 72(2) . . ?
C92 C93 C94 81(3) . . ?
O60 C94 C93 135(5) . . ?
O60 C94 C92 88(4) . . ?
C93 C94 C92 48(2) . . ?
C96 C96 C95 110.1(19) 2_656 . ?
C96 C95 C96 114(3) . 6_565 ?
C11 C16 C15 120.0 . . ?
C16 C11 C12 120.0 . . ?
C16 C11 P1 121.6(7) . . ?
C12 C11 P1 118.4(7) . . ?
C14 C12 C11 120.0 . . ?
C13 C14 C12 120.0 . . ?
C14 C13 C15 120.0 . . ?
C13 C15 C16 120.0 . . ?
C16' C11' C12' 121.4(17) . . ?
C16' C11' P1 118.4(14) . . ?
C12' C11' P1 120.2(14) . . ?
C11' C16' C15' 119.6(19) . . ?
C11' C12' C13' 117.5(17) . . ?
C14' C13' C12' 121(2) . . ?
C14' C15' C16' 120(2) . . ?
C15' C14' C13' 121(2) . . ?
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 O1 1.790(9) . ?
Co1 N12 1.912(12) . ?
Co1 N3 1.926(7) . ?
Co1 N3 1.926(7) 6_565 ?
Co1 N1 1.928(7) 6_565 ?
Co1 N1 1.928(8) . ?
Co2 O1 1.788(5) . ?
Co2 N11 1.915(9) . ?
Co2 N6 1.931(8) . ?
Co2 N2 1.932(8) . ?
Co2 N5 1.934(8) . ?
Co2 N4 1.941(8) . ?
P1 N13 1.547(14) . ?
P1 C11' 1.705(19) . ?
P1 C11' 1.705(19) 6 ?
P1 C18' 1.819(9) 6 ?
P1 C18' 1.819(8) . ?
P1 C11 1.877(9) . ?
P1 C11 1.877(15) 6 ?
P2 N13 1.546(14) . ?
P2 C21' 1.728(9) 6 ?
P2 C21' 1.728(9) . ?
P2 C27 1.804(13) . ?
P2 C21 1.887(9) 6 ?
P2 C21 1.887(9) . ?
P3 N14 1.550(13) . ?
P3 C31 1.700(9) 6 ?
P3 C31 1.700(9) . ?
P3 C38' 1.824(8) . ?
P3 C38' 1.824(10) 6 ?
P3 C31' 1.896(9) 6 ?
P3 C31' 1.896(9) . ?
P4 N14 1.559(13) . ?
P4 C43 1.793(11) 6 ?
P4 C43 1.793(11) . ?
P4 C49 1.796(13) . ?
O1 Co2 1.788(5) 6_565 ?
O2 N7 1.235(11) . ?
O3 N7 1.232(11) . ?
O4 N8 1.235(11) . ?
O5 N8 1.232(11) . ?
O6 N9 1.235(9) . ?
O7 N10 1.233(9) . ?
O8 N11 1.248(10) . ?
O9 N11 1.240(10) . ?
O10 N12 1.240(9) . ?
N1 C1 1.328(11) . ?
N1 N2 1.381(11) . ?
N2 C3 1.314(11) . ?
N3 C4 1.329(11) . ?
N3 N4 1.377(11) . ?
N4 C6 1.323(12) . ?
N5 C7 1.322(11) . ?
N5 N5 1.395(16) 6_565 ?
N6 C9 1.325(12) . ?
N6 N6 1.387(16) 6_565 ?
N7 C2 1.419(12) . ?
N8 C5 1.410(12) . ?
N9 O6 1.235(9) 6_565 ?
N9 C8 1.412(17) . ?
N10 O7 1.233(9) 6_565 ?
N10 C10 1.416(17) . ?
N12 O10 1.240(9) 6_565 ?
C1 C2 1.398(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(12) . ?
C7 H7 0.9300 . ?
C8 C7 1.385(12) 6_565 ?
C9 C10 1.381(13) . ?
C9 H9 0.9300 . ?
C10 C9 1.381(13) 6_565 ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C27 C28 1.405(19) . ?
C27 C28 1.41(2) 6 ?
C28 C29 1.41(2) . ?
C29 C30 1.39(2) . ?
C30 C29 1.39(2) 6 ?
C28' C29' 1.39(2) . ?
C28' C28' 1.97(4) 6 ?
C29' C29' 2.01(5) 6 ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 C32 1.3900 . ?
C31' C32' 1.3900 . ?
C31' C35' 1.3900 . ?
C32' C33' 1.3900 . ?
C33' C34' 1.3900 . ?
C34' C36' 1.3900 . ?
C36' C35' 1.3900 . ?
C49 C50 1.391(12) 6 ?
C49 C50 1.391(12) . ?
C50 C51 1.407(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.367(13) . ?
C51 H51 0.9300 . ?
C52 C51 1.367(13) 6 ?
C52 H52 0.9300 . ?
O51 C82 1.447(14) 6_565 ?
O51 C82 1.447(14) . ?
C82 C80 1.50(2) . ?
C80 C80 1.45(4) 6_565 ?
C17 C19' 0.9789 6 ?
C17 C17 1.02(2) 6 ?
C17 C18 1.3900 . ?
C17 C19' 1.3900 . ?
C18 C20 1.3900 . ?
C18 C19' 1.779(11) 6 ?
C20 C18' 1.3900 . ?
C20 C19 1.671(9) 6 ?
C20 C18' 1.824(19) 6 ?
C18' C18' 0.55(2) 6 ?
C18' C19 1.130(6) 6 ?
C18' C19 1.3900 . ?
C18' C20 1.824(18) 6 ?
C19 C18' 1.130(6) 6 ?
C19 C19 1.19(2) 6 ?
C19 C19' 1.3900 . ?
C19 C20 1.671(9) 6 ?
C19 C19' 1.751(14) 6 ?
C19' C19' 0.95(2) 6 ?
C19' C17 0.979(7) 6 ?
C19' C19 1.751(13) 6 ?
C19' C18 1.779(11) 6 ?
C42' C41' 1.3900 . ?
C42' C38' 1.3900 . ?
C42' C37' 1.738(12) 6 ?
C41' C40' 1.3900 . ?
C41' C39' 2.021(19) 6 ?
C40' C39' 1.046(15) 6 ?
C40' C39' 1.3900 . ?
C40' C40' 1.66(3) 6 ?
C39' C39' 0.51(3) 6 ?
C39' C40' 1.046(16) 6 ?
C39' C37' 1.3900 . ?
C39' C37' 1.551(10) 6 ?
C39' C41' 2.021(16) 6 ?
C37' C37' 0.94(2) 6 ?
C37' C38' 1.0899(15) 6 ?
C37' C38' 1.3900 . ?
C37' C39' 1.551(12) 6 ?
C37' C42' 1.738(17) 6 ?
C38' C38' 0.79(2) 6 ?
C38' C37' 1.0899(14) 6 ?
C43 C44 1.389(14) . ?
C43 C48 1.398(14) . ?
C48 C47 1.368(14) . ?
C48 H48 0.9300 . ?
C44 C45 1.388(17) . ?
C44 H44 0.9300 . ?
C47 C46 1.385(14) . ?
C47 H47 0.9300 . ?
C46 C45 1.364(17) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
O60 C90 1.45(3) . ?
O60 C94 1.49(3) . ?
O60 C90 1.78(4) 6_565 ?
C90 C92 1.57(3) . ?
C90 C90 1.60(5) 6_565 ?
C90 O60 1.78(4) 6_565 ?
C92 C93 1.47(3) . ?
C92 C94 1.94(7) . ?
C93 C94 1.52(3) . ?
C96 C96 1.25(4) 2_656 ?
C96 C95 1.41(3) . ?
C95 C96 1.41(3) 6_565 ?
C16 C11 1.3900 . ?
C16 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C15 1.3900 . ?
C11' C16' 1.38(2) . ?
C11' C12' 1.40(2) . ?
C16' C15' 1.40(2) . ?
C12' C13' 1.41(2) . ?
C13' C14' 1.38(2) . ?
C15' C14' 1.37(2) . ?
