#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510744.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_4510744
loop_
_publ_author_name
'Chorazy, Szymon'
'Podgajny, Robert'
'Nitek, Wojciech'
'Rams, Michał'
'Ohkoshi, Shin-ichi'
'Sieklucka, Barbara'
_publ_section_title
;
 Supramolecular Chains and Coordination Nanowires Constructed of High-Spin
 CoII9WV6Clusters and 4,4′-bpdo Linkers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3036
_journal_paper_doi               10.1021/cg400448x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C44 H24 Co2.25 N18 Na0 O8 W1.5'
_chemical_formula_weight         1341.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.5160(3)
_cell_length_b                   26.5160(3)
_cell_length_c                   19.4450(3)
_cell_measurement_temperature    293(2)
_cell_volume                     13671.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43365
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.2951
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5198
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+191.4657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                5004
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400448x_si_002.cif
_cod_data_source_block           2MSol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C44 H24 Co2.25 N18 Na0 O8 W1.50'
_cod_database_code               4510744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
W1 W -0.153264(14) -0.133445(14) 0.5000 0.02405(13) Uani 1 2 d S . .
W2 W 0.0000 0.0000 0.77453(3) 0.0640(3) Uani 1 4 d S . .
Co3 Co 0.0000 0.0000 0.5000 0.0206(5) Uani 1 8 d S . .
Co4 Co -0.19280(5) 0.01397(4) 0.68544(6) 0.0422(3) Uani 1 1 d . A .
C11 C -0.2121(4) -0.1569(3) 0.4315(5) 0.050(2) Uani 1 1 d . . .
N11 N -0.2436(4) -0.1707(4) 0.3959(5) 0.081(3) Uani 1 1 d . . .
C12 C -0.1537(5) -0.2149(5) 0.5000 0.044(3) Uani 1 2 d S . .
N12 N -0.1550(5) -0.2585(4) 0.5000 0.062(3) Uani 1 2 d S . .
C13 C -0.0905(3) -0.0822(3) 0.5000 0.0235(19) Uani 1 2 d S . .
N13 N -0.0574(3) -0.0543(3) 0.5000 0.0334(19) Uani 1 2 d S . .
C14 C -0.1713(3) -0.0737(3) 0.5707(4) 0.0406(19) Uani 1 1 d . . .
N14 N -0.1793(3) -0.0423(3) 0.6117(4) 0.054(2) Uani 1 1 d . . .
C15 C -0.1023(3) -0.1583(3) 0.5793(4) 0.0320(16) Uani 1 1 d . . .
N15 N -0.0726(3) -0.1717(3) 0.6189(4) 0.0453(17) Uani 1 1 d . . .
C21 C -0.0477(10) 0.0380(8) 0.8505(10) 0.123(9) Uani 0.75 1 d P . .
N21 N -0.0758(13) 0.0582(10) 0.8914(13) 0.224(17) Uani 0.75 1 d P . .
C23 C 0.0000 0.0000 0.6639(7) 0.030(3) Uani 1 4 d S . .
N23 N 0.0000 0.0000 0.6070(6) 0.034(3) Uani 1 4 d S . .
C24 C -0.0791 0.0034 0.7402 0.055(3) Uani 1 1 d . . .
N24 N -0.1183(3) 0.0087(3) 0.7235(5) 0.065(2) Uani 1 1 d . . .
O41 O -0.2220(3) -0.0392(2) 0.7519(3) 0.0533(16) Uani 1 1 d . . .
N42 N -0.2224(3) -0.0342(3) 0.8202(4) 0.0453(17) Uani 1 1 d . . .
C43 C -0.2652(4) -0.0253(5) 0.8526(5) 0.067(3) Uani 1 1 d . . .
H43 H -0.2947 -0.0205 0.8278 0.081 Uiso 1 1 calc R . .
C44 C -0.2658(4) -0.0231(5) 0.9226(5) 0.074(3) Uani 1 1 d . . .
H44 H -0.2965 -0.0180 0.9447 0.089 Uiso 1 1 calc R . .
C45 C -0.2225(4) -0.0283(4) 0.9625(4) 0.050(2) Uani 1 1 d . . .
C46 C -0.1784(4) -0.0353(6) 0.9259(6) 0.084(4) Uani 1 1 d . . .
H46 H -0.1478 -0.0370 0.9490 0.100 Uiso 1 1 calc R . .
C47 C -0.1795(5) -0.0401(5) 0.8526(6) 0.074(3) Uani 1 1 d . . .
H47 H -0.1501 -0.0472 0.8283 0.088 Uiso 1 1 calc R . .
O48 O -0.2145(3) 0.0627(2) 0.7655(3) 0.0576(18) Uani 1 1 d . . .
N49 N -0.2044(3) 0.1109(3) 0.7759(4) 0.0477(17) Uani 1 1 d . . .
C50 C -0.2384(4) 0.1395(4) 0.8093(6) 0.060(3) Uani 1 1 d . . .
H50 H -0.2675 0.1247 0.8267 0.073 Uiso 1 1 calc R . .
C51 C -0.2306(4) 0.1901(4) 0.8179(6) 0.063(3) Uani 1 1 d . . .
H51 H -0.2545 0.2092 0.8412 0.076 Uiso 1 1 calc R . .
C52 C -0.1876(3) 0.2133(3) 0.7923(5) 0.048(2) Uani 1 1 d . . .
C53 C -0.1521(3) 0.1824(3) 0.7601(5) 0.047(2) Uani 1 1 d . . .
H53 H -0.1224 0.1964 0.7432 0.057 Uiso 1 1 calc R . .
C54 C -0.1606(3) 0.1317(3) 0.7534(5) 0.047(2) Uani 1 1 d . . .
H54 H -0.1362 0.1113 0.7332 0.057 Uiso 1 1 calc R . .
C55 C -0.1799(4) 0.2686(3) 0.7988(5) 0.053(2) Uani 1 1 d . . .
C56 C -0.2092(4) 0.2990(4) 0.8387(6) 0.067(3) Uani 1 1 d . . .
H56 H -0.2348 0.2843 0.8645 0.080 Uiso 1 1 calc R . .
C57 C -0.2029(5) 0.3502(4) 0.8429(7) 0.075(3) Uani 1 1 d . . .
H57 H -0.2232 0.3694 0.8718 0.090 Uiso 1 1 calc R . .
N58 N -0.1671(3) 0.3720(3) 0.8050(6) 0.076(3) Uani 1 1 d . . .
C59 C -0.1366(4) 0.3445(4) 0.7645(8) 0.087(4) Uani 1 1 d . . .
H59 H -0.1116 0.3601 0.7387 0.104 Uiso 1 1 calc R . .
C60 C -0.1428(4) 0.2926(4) 0.7615(7) 0.067(3) Uani 1 1 d . . .
H60 H -0.1215 0.2736 0.7338 0.081 Uiso 1 1 calc R . .
O61 O -0.1598(3) 0.4220(3) 0.8061(6) 0.101(3) Uani 1 1 d . . .
O62 O -0.2667(3) 0.0204(2) 0.6450(4) 0.0591(17) Uani 1 1 d D . .
C63A C -0.2963(10) -0.0204(11) 0.616(2) 0.115(16) Uani 0.52(4) 1 d PD A 1
H63A H -0.3285 -0.0077 0.6014 0.173 Uiso 0.52(4) 1 calc PR A 1
H63B H -0.3010 -0.0462 0.6496 0.173 Uiso 0.52(4) 1 calc PR A 1
H63C H -0.2788 -0.0342 0.5767 0.173 Uiso 0.52(4) 1 calc PR A 1
C63B C -0.2772(12) 0.0184(11) 0.5714(10) 0.085(11) Uani 0.48(4) 1 d PD A 2
H63D H -0.3128 0.0220 0.5639 0.128 Uiso 0.48(4) 1 calc PR A 2
H63E H -0.2661 -0.0134 0.5533 0.128 Uiso 0.48(4) 1 calc PR A 2
H63F H -0.2597 0.0453 0.5486 0.128 Uiso 0.48(4) 1 calc PR A 2
O1 O 0.0000 0.0000 1.0000 0.094(8) Uani 1 8 d S . .
O2 O -0.194(3) -0.357(3) 0.5000 0.34(3) Uani 0.66 2 d SPU . .
O3 O -0.109(3) -0.453(3) 0.5000 0.36(4) Uani 0.66 2 d SPU . .
O4 O -0.2654(18) -0.3359(17) 0.5000 0.219(17) Uani 0.66 2 d SPU . .
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
C11 W1 C11 76.8(5) 10_556 .
C11 W1 C13 138.4(3) 10_556 .
C11 W1 C13 138.4(3) . .
C11 W1 C14 69.8(3) 10_556 .
C11 W1 C14 116.7(4) . .
C13 W1 C14 72.9(3) . .
C11 W1 C14 116.7(4) 10_556 10_556
C11 W1 C14 69.8(3) . 10_556
C13 W1 C14 72.9(3) . 10_556
C14 W1 C14 79.5(4) . 10_556
C11 W1 C15 85.6(3) 10_556 .
C11 W1 C15 144.3(3) . .
C13 W1 C15 73.0(2) . .
C14 W1 C15 84.7(3) . .
C14 W1 C15 145.3(3) 10_556 .
C11 W1 C15 144.3(3) 10_556 10_556
C11 W1 C15 85.6(3) . 10_556
C13 W1 C15 73.0(2) . 10_556
C14 W1 C15 145.3(3) . 10_556
C14 W1 C15 84.7(3) 10_556 10_556
C15 W1 C15 91.4(4) . 10_556
C11 W1 C12 72.9(4) 10_556 .
C11 W1 C12 72.9(4) . .
C13 W1 C12 129.5(4) . .
C14 W1 C12 137.3(2) . .
C14 W1 C12 137.3(2) 10_556 .
C15 W1 C12 72.4(3) . .
C15 W1 C12 72.3(3) 10_556 .
C23 W2 C21 132.4(8) . 2
C23 W2 C21 132.4(8) . .
C21 W2 C21 95.1(16) 2 .
C23 W2 C21 132.4(8) . 3
C21 W2 C21 62.9(9) 2 3
C21 W2 C21 62.9(9) . 3
C23 W2 C21 132.4(8) . 4
C21 W2 C21 62.9(9) 2 4
C21 W2 C21 62.9(9) . 4
C21 W2 C21 95.1(16) 3 4
C23 W2 C24 72.361(17) . 3
C21 W2 C24 77.9(6) 2 3
C21 W2 C24 128.2(4) . 3
C21 W2 C24 68.7(7) 3 3
C21 W2 C24 140.6(5) 4 3
C23 W2 C24 72.361(17) . 4
C21 W2 C24 128.2(4) 2 4
C21 W2 C24 77.9(6) . 4
C21 W2 C24 140.6(5) 3 4
C21 W2 C24 68.7(7) 4 4
C24 W2 C24 144.72(3) 3 4
C23 W2 C24 72.361(17) . .
C21 W2 C24 140.6(5) 2 .
C21 W2 C24 68.7(7) . .
C21 W2 C24 77.9(6) 3 .
C21 W2 C24 128.2(4) 4 .
C24 W2 C24 84.732(10) 3 .
C24 W2 C24 84.731(10) 4 .
C23 W2 C24 72.362(17) . 2
C21 W2 C24 68.7(7) 2 2
C21 W2 C24 140.6(5) . 2
C21 W2 C24 128.2(4) 3 2
C21 W2 C24 77.9(6) 4 2
C24 W2 C24 84.730(10) 3 2
C24 W2 C24 84.734(10) 4 2
C24 W2 C24 144.72(3) . 2
N23 Co3 N23 180.0 . 9_556
N23 Co3 N13 90.002(1) . 9_556
N23 Co3 N13 90.000(1) 9_556 9_556
N23 Co3 N13 90.0 . 11_556
N23 Co3 N13 90.0 9_556 11_556
N13 Co3 N13 90.0 9_556 11_556
N23 Co3 N13 90.000(1) . .
N23 Co3 N13 89.998(1) 9_556 .
N13 Co3 N13 179.998(1) 9_556 .
N13 Co3 N13 89.998(1) 11_556 .
N23 Co3 N13 90.0 . 3
N23 Co3 N13 90.0 9_556 3
N13 Co3 N13 90.000(1) 9_556 3
N13 Co3 N13 179.995(1) 11_556 3
N13 Co3 N13 89.998(1) . 3
O41 Co4 N15 172.9(3) . 4
O41 Co4 N14 90.3(3) . .
N15 Co4 N14 93.4(3) 4 .
O41 Co4 O48 81.6(2) . .
N15 Co4 O48 94.3(3) 4 .
N14 Co4 O48 171.3(3) . .
O41 Co4 N24 95.0(3) . .
N15 Co4 N24 90.9(3) 4 .
N14 Co4 N24 91.9(4) . .
O48 Co4 N24 92.1(3) . .
O41 Co4 O62 86.6(3) . .
N15 Co4 O62 87.6(3) 4 .
N14 Co4 O62 87.8(3) . .
O48 Co4 O62 88.4(3) . .
N24 Co4 O62 178.4(3) . .
N11 C11 W1 178.1(9) . .
N12 C12 W1 178.6(12) . .
N13 C13 W1 179.1(8) . .
C13 N13 Co3 176.7(8) . .
N14 C14 W1 176.4(8) . .
C14 N14 Co4 179.3(9) . .
N15 C15 W1 175.9(6) . .
C15 N15 Co4 175.0(6) . 3
N21 C21 W2 177(2) . .
N23 C23 W2 180.000(2) . .
C23 N23 Co3 180.000(2) . .
N24 C24 W2 175.1(5) . .
C24 N24 Co4 175.3(8) . .
N42 O41 Co4 123.9(5) . .
C47 N42 C43 122.6(9) . .
C47 N42 O41 117.4(8) . .
C43 N42 O41 120.0(8) . .
N42 C43 C44 119.8(10) . .
N42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C43 C44 C45 122.8(10) . .
C43 C44 H44 118.6 . .
C45 C44 H44 118.6 . .
C46 C45 C44 115.1(9) . .
C46 C45 C45 121.0(6) . 10_557
C44 C45 C45 123.8(5) . 10_557
C45 C46 C47 120.6(11) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
N42 C47 C46 119.1(10) . .
N42 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
N49 O48 Co4 130.7(5) . .
O48 N49 C50 118.9(7) . .
O48 N49 C54 121.2(7) . .
C50 N49 C54 119.9(8) . .
N49 C50 C51 120.8(9) . .
N49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C50 C51 C52 121.0(9) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C51 C52 C53 117.1(8) . .
C51 C52 C55 121.3(8) . .
C53 C52 C55 121.7(8) . .
C54 C53 C52 120.4(8) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
N49 C54 C53 120.7(7) . .
N49 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C56 C55 C60 115.7(9) . .
C56 C55 C52 123.8(9) . .
C60 C55 C52 120.5(8) . .
C55 C56 C57 123.5(10) . .
C55 C56 H56 118.3 . .
C57 C56 H56 118.3 . .
N58 C57 C56 118.9(10) . .
N58 C57 H57 120.5 . .
C56 C57 H57 120.5 . .
C57 N58 O61 121.5(9) . .
C57 N58 C59 121.1(9) . .
O61 N58 C59 117.4(9) . .
N58 C59 C60 119.5(10) . .
N58 C59 H59 120.2 . .
C60 C59 H59 120.2 . .
C55 C60 C59 121.3(9) . .
C55 C60 H60 119.3 . .
C59 C60 H60 119.3 . .
C63A O62 C63B 59.0(18) . .
C63A O62 Co4 125.8(13) . .
C63B O62 Co4 122.6(13) . .
O62 C63A H63A 109.5 . .
O62 C63A H63B 109.5 . .
H63A C63A H63B 109.5 . .
O62 C63A H63C 109.5 . .
H63A C63A H63C 109.5 . .
H63B C63A H63C 109.5 . .
O62 C63B H63D 109.5 . .
O62 C63B H63E 109.5 . .
H63D C63B H63E 109.5 . .
O62 C63B H63F 109.5 . .
H63D C63B H63F 109.5 . .
H63E C63B H63F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C11 2.143(9) 10_556
W1 C11 2.143(9) .
W1 C13 2.149(10) .
W1 C14 2.152(8) .
W1 C14 2.152(8) 10_556
W1 C15 2.154(8) .
W1 C15 2.154(8) 10_556
W1 C12 2.161(13) .
W2 C23 2.152(15) .
W2 C21 2.189(18) 2
W2 C21 2.189(18) .
W2 C21 2.189(18) 3
W2 C21 2.189(18) 4
W2 C24 2.2029(2) 3
W2 C24 2.2029(2) 4
W2 C24 2.2029(2) .
W2 C24 2.2030(2) 2
Co3 N23 2.080(11) .
Co3 N23 2.080(11) 9_556
Co3 N13 2.096(9) 9_556
Co3 N13 2.096(9) 11_556
Co3 N13 2.096(9) .
Co3 N13 2.096(9) 3
Co4 O41 2.064(6) .
Co4 N15 2.098(7) 4
Co4 N14 2.100(7) .
Co4 O48 2.104(6) .
Co4 N24 2.113(10) .
Co4 O62 2.119(7) .
C11 N11 1.146(12) .
C12 N12 1.156(16) .
C13 N13 1.147(13) .
C14 N14 1.172(10) .
C15 N15 1.158(10) .
N15 Co4 2.098(7) 3
C21 N21 1.22(3) .
C23 N23 1.107(18) .
C24 N24 1.099(10) .
O41 N42 1.335(9) .
N42 C47 1.310(14) .
N42 C43 1.319(12) .
C43 C44 1.363(14) .
C43 H43 0.9300 .
C44 C45 1.393(14) .
C44 H44 0.9300 .
C45 C46 1.381(14) .
C45 C45 1.458(17) 10_557
C46 C47 1.431(15) .
C46 H46 0.9300 .
C47 H47 0.9300 .
O48 N49 1.320(9) .
N49 C50 1.345(11) .
N49 C54 1.357(11) .
C50 C51 1.367(14) .
C50 H50 0.9300 .
C51 C52 1.389(13) .
C51 H51 0.9300 .
C52 C53 1.396(12) .
C52 C55 1.486(12) .
C53 C54 1.371(12) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56 1.361(13) .
C55 C60 1.378(14) .
C56 C57 1.371(14) .
C56 H56 0.9300 .
C57 N58 1.333(14) .
C57 H57 0.9300 .
N58 O61 1.339(11) .
N58 C59 1.344(14) .
C59 C60 1.388(14) .
C59 H59 0.9300 .
C60 H60 0.9300 .
O62 C63A 1.451(17) .
O62 C63B 1.458(17) .
C63A H63A 0.9600 .
C63A H63B 0.9600 .
C63A H63C 0.9600 .
C63B H63D 0.9600 .
C63B H63E 0.9600 .
C63B H63F 0.9600 .
