#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:22:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179575 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/40/4504027.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_4504027
loop_
_publ_author_name
'Huang, Kexuan'
'Xu, Zhengjiang'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Guest-Induced Helical Metallacyclic Chains in a Porous Coordination Solid
 Constructed from a Flexible Ester-Containing Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              202
_journal_paper_doi               10.1021/cg060667i
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C30 H24 Co N6 O8 S2, C4 H8 O'
_chemical_formula_sum            'C34 H32 Co N6 O9 S2'
_chemical_formula_weight         791.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 91.100(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.267(2)
_cell_length_b                   19.111(4)
_cell_length_c                   14.501(3)
_cell_measurement_reflns_used    688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.22
_cell_measurement_theta_min      2.55
_cell_volume                     3676.0(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19559
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0411P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                3212
_reflns_number_total             7203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060667isi20061002_034319.cif
_cod_data_source_block           yy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4504027
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
Co1 Co 0.75322(5) 0.06264(4) 0.75429(5) 0.0443(2) Uani 1 1 d .
C1 C 0.8967(4) -0.0269(3) 0.8802(4) 0.0636(18) Uani 1 1 d .
H1 H 0.8555 -0.0098 0.9262 0.076 Uiso 1 1 calc R
C2 C 0.9730(5) -0.0719(3) 0.9059(5) 0.0732(19) Uani 1 1 d .
H2 H 0.9818 -0.0856 0.9671 0.088 Uiso 1 1 calc R
C3 C 1.0360(4) -0.0961(3) 0.8390(5) 0.0643(18) Uani 1 1 d .
H3 H 1.0893 -0.1258 0.8541 0.077 Uiso 1 1 calc R
C4 C 1.0187(4) -0.0758(3) 0.7504(4) 0.0532(16) Uani 1 1 d .
C5 C 0.9397(4) -0.0308(3) 0.7318(4) 0.0519(15) Uani 1 1 d .
H5 H 0.9289 -0.0166 0.6711 0.062 Uiso 1 1 calc R
C6 C 1.0812(5) -0.0996(4) 0.6716(5) 0.069(2) Uani 1 1 d .
C7 C 1.2258(5) -0.1593(4) 0.6256(4) 0.079(2) Uani 1 1 d .
H7A H 1.1884 -0.1856 0.5791 0.095 Uiso 1 1 calc R
H7B H 1.2552 -0.1186 0.5964 0.095 Uiso 1 1 calc R
C8 C 0.9280(4) 0.1725(3) 0.7669(4) 0.0526(16) Uani 1 1 d .
H8 H 0.9119 0.1706 0.8290 0.063 Uiso 1 1 calc R
C9 C 1.0093(4) 0.2133(3) 0.7423(5) 0.0524(16) Uani 1 1 d .
C10 C 1.0336(5) 0.2161(3) 0.6516(5) 0.0685(19) Uani 1 1 d .
H10 H 1.0883 0.2425 0.6328 0.082 Uiso 1 1 calc R
C11 C 0.9772(5) 0.1800(3) 0.5893(5) 0.079(2) Uani 1 1 d .
H11 H 0.9919 0.1819 0.5269 0.095 Uiso 1 1 calc R
C12 C 0.8971(4) 0.1403(3) 0.6198(4) 0.0627(17) Uani 1 1 d .
H12 H 0.8592 0.1151 0.5766 0.075 Uiso 1 1 calc R
C13 C 0.5633(4) 0.1537(3) 0.7781(4) 0.0477(15) Uani 1 1 d .
H13 H 0.5782 0.1430 0.8394 0.057 Uiso 1 1 calc R
C14 C 0.4786(4) 0.1943(3) 0.7587(4) 0.0468(14) Uani 1 1 d .
C15 C 0.4558(4) 0.2088(3) 0.6683(4) 0.0612(17) Uani 1 1 d .
H15 H 0.3995 0.2355 0.6524 0.073 Uiso 1 1 calc R
C16 C 0.5178(5) 0.1831(3) 0.6014(4) 0.0697(18) Uani 1 1 d .
H16 H 0.5041 0.1922 0.5394 0.084 Uiso 1 1 calc R
C17 C 0.6000(4) 0.1440(3) 0.6276(4) 0.0603(17) Uani 1 1 d .
H17 H 0.6411 0.1269 0.5815 0.072 Uiso 1 1 calc R
C18 C 0.4202(4) 0.2197(3) 0.8385(5) 0.0562(17) Uani 1 1 d .
C19 C 0.2904(7) 0.0017(5) 0.8643(7) 0.141(4) Uani 1 1 d .
H19A H 0.3531 0.0047 0.8996 0.169 Uiso 1 1 calc R
H19B H 0.2759 -0.0473 0.8531 0.169 Uiso 1 1 calc R
C21 C 0.1747(8) 0.0871(5) 0.8666(8) 0.144(4) Uani 1 1 d .
H21A H 0.1900 0.1300 0.8996 0.172 Uiso 1 1 calc R
H21B H 0.1020 0.0827 0.8610 0.172 Uiso 1 1 calc R
C22 C 0.2183(7) 0.0896(5) 0.7750(7) 0.130(3) Uani 1 1 d .
H22A H 0.2453 0.1357 0.7620 0.155 Uiso 1 1 calc R
H22B H 0.1688 0.0775 0.7276 0.155 Uiso 1 1 calc R
C23 C 0.3012(7) 0.0355(5) 0.7812(6) 0.137(4) Uani 1 1 d .
H23A H 0.2950 0.0026 0.7306 0.164 Uiso 1 1 calc R
H23B H 0.3667 0.0578 0.7787 0.164 Uiso 1 1 calc R
C24 C 0.5775(4) -0.0458(3) 0.7424(4) 0.0493(15) Uani 1 1 d .
H24 H 0.5822 -0.0348 0.6802 0.059 Uiso 1 1 calc R
C25 C 0.6296(4) -0.0302(3) 0.8896(4) 0.0621(17) Uani 1 1 d .
H25 H 0.6714 -0.0080 0.9327 0.074 Uiso 1 1 calc R
C26 C 0.5609(5) -0.0783(3) 0.9211(5) 0.076(2) Uani 1 1 d .
H26 H 0.5573 -0.0886 0.9836 0.092 Uiso 1 1 calc R
C27 C 0.4987(4) -0.1103(3) 0.8591(5) 0.0635(18) Uani 1 1 d .
H27 H 0.4512 -0.1425 0.8787 0.076 Uiso 1 1 calc R
C28 C 0.5064(4) -0.0947(3) 0.7676(5) 0.0492(15) Uani 1 1 d .
C29 C 0.4453(5) -0.1280(3) 0.6939(5) 0.0623(18) Uani 1 1 d .
C30 C 0.3021(5) -0.2014(3) 0.6660(5) 0.084(2) Uani 1 1 d .
H30A H 0.3431 -0.2211 0.6178 0.101 Uiso 1 1 calc R
H30B H 0.2713 -0.2398 0.6988 0.101 Uiso 1 1 calc R
C31 C 0.7367(5) -0.0102(3) 0.5585(4) 0.0623(18) Uani 1 1 d .
C32 C 0.7539(4) 0.1410(3) 0.9488(4) 0.0423(14) Uani 1 1 d .
C40 C 1.0660(5) 0.2502(3) 0.8148(6) 0.0680(19) Uani 1 1 d .
C41 C 0.2844(4) 0.2888(3) 0.8845(5) 0.077(2) Uani 1 1 d .
H41A H 0.3239 0.3184 0.9259 0.092 Uiso 1 1 calc R
H41B H 0.2575 0.2502 0.9198 0.092 Uiso 1 1 calc R
C45 C 1.2023(4) 0.3292(3) 0.8415(5) 0.077(2) Uani 1 1 d .
H45A H 1.1598 0.3480 0.8892 0.092 Uiso 1 1 calc R
H45B H 1.2304 0.3682 0.8079 0.092 Uiso 1 1 calc R
N1 N 0.8717(3) 0.1362(2) 0.7081(3) 0.0483(12) Uani 1 1 d .
N2 N 0.8779(3) -0.0064(2) 0.7955(3) 0.0470(12) Uani 1 1 d .
N3 N 0.6396(3) -0.0137(2) 0.8016(3) 0.0465(12) Uani 1 1 d .
N4 N 0.6246(3) 0.1290(2) 0.7134(3) 0.0455(12) Uani 1 1 d .
N5 N 0.7482(3) 0.0170(2) 0.6273(3) 0.0505(13) Uani 1 1 d .
N6 N 0.7574(3) 0.1077(2) 0.8826(3) 0.0510(13) Uani 1 1 d .
O1 O 0.3661(3) -0.1622(2) 0.7294(3) 0.0685(12) Uani 1 1 d .
O2 O 0.3467(3) 0.26274(19) 0.8112(3) 0.0623(11) Uani 1 1 d .
O3 O 0.4369(3) 0.2034(2) 0.9167(3) 0.0827(14) Uani 1 1 d .
O4 O 1.0623(3) -0.0851(3) 0.5928(3) 0.1015(18) Uani 1 1 d .
O5 O 1.1586(3) -0.1374(2) 0.6996(3) 0.0750(13) Uani 1 1 d .
O10 O 0.4637(3) -0.1271(3) 0.6141(3) 0.0989(18) Uani 1 1 d .
O11 O 1.0480(3) 0.2483(3) 0.8945(4) 0.108(2) Uani 1 1 d .
O12 O 1.1420(3) 0.2876(2) 0.7797(3) 0.0697(13) Uani 1 1 d .
O15 O 0.2138(5) 0.0308(5) 0.9144(4) 0.167(3) Uani 1 1 d .
S1 S 0.72221(18) -0.05065(11) 0.46217(13) 0.1082(8) Uani 1 1 d .
S2 S 0.74764(13) 0.18946(9) 1.03990(12) 0.0712(5) Uani 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'
S S 0.1246 0.1234 '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
N5 Co1 N6 179.37(19) . .
N5 Co1 N2 90.00(17) . .
N6 Co1 N2 89.87(18) . .
N5 Co1 N4 89.51(17) . .
N6 Co1 N4 90.60(17) . .
N2 Co1 N4 178.10(16) . .
N5 Co1 N3 89.27(18) . .
N6 Co1 N3 90.12(18) . .
N2 Co1 N3 91.93(16) . .
N4 Co1 N3 86.22(16) . .
N5 Co1 N1 90.54(18) . .
N6 Co1 N1 90.06(18) . .
N2 Co1 N1 85.91(16) . .
N4 Co1 N1 95.93(16) . .
N3 Co1 N1 177.83(16) . .
N2 C1 C2 124.7(6) . .
N2 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C3 C2 C1 118.3(6) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C4 C3 C2 118.6(6) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 118.5(6) . .
C3 C4 C6 123.4(6) . .
C5 C4 C6 118.0(6) . .
N2 C5 C4 124.0(6) . .
N2 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
O4 C6 O5 124.8(7) . .
O4 C6 C4 123.4(7) . .
O5 C6 C4 111.8(6) . .
C30 C7 O5 107.4(6) 1_655 .
C30 C7 H7A 110.2 1_655 .
O5 C7 H7A 110.2 . .
C30 C7 H7B 110.2 1_655 .
O5 C7 H7B 110.2 . .
H7A C7 H7B 108.5 . .
N1 C8 C9 124.3(6) . .
N1 C8 H8 117.8 . .
C9 C8 H8 117.8 . .
C10 C9 C8 118.2(6) . .
C10 C9 C40 123.2(6) . .
C8 C9 C40 118.7(6) . .
C11 C10 C9 119.2(6) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 118.9(6) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
N1 C12 C11 123.3(6) . .
N1 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N4 C13 C14 123.6(5) . .
N4 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C15 C14 C13 118.0(5) . .
C15 C14 C18 124.8(6) . .
C13 C14 C18 117.1(6) . .
C14 C15 C16 118.7(6) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 118.9(6) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
N4 C17 C16 124.3(6) . .
N4 C17 H17 117.8 . .
C16 C17 H17 117.8 . .
O3 C18 O2 124.6(6) . .
O3 C18 C14 124.3(6) . .
O2 C18 C14 111.1(6) . .
C23 C19 O15 111.3(8) . .
C23 C19 H19A 109.4 . .
O15 C19 H19A 109.4 . .
C23 C19 H19B 109.4 . .
O15 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
O15 C21 C22 109.4(7) . .
O15 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
O15 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C21 C22 C23 102.9(7) . .
C21 C22 H22A 111.2 . .
C23 C22 H22A 111.2 . .
C21 C22 H22B 111.2 . .
C23 C22 H22B 111.2 . .
H22A C22 H22B 109.1 . .
C19 C23 C22 106.6(7) . .
C19 C23 H23A 110.4 . .
C22 C23 H23A 110.4 . .
C19 C23 H23B 110.4 . .
C22 C23 H23B 110.4 . .
H23A C23 H23B 108.6 . .
N3 C24 C28 124.1(6) . .
N3 C24 H24 118.0 . .
C28 C24 H24 118.0 . .
N3 C25 C26 123.8(6) . .
N3 C25 H25 118.1 . .
C26 C25 H25 118.1 . .
C27 C26 C25 118.7(6) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 119.4(6) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C24 117.9(6) . .
C27 C28 C29 124.1(6) . .
C24 C28 C29 118.0(6) . .
O10 C29 O1 123.7(6) . .
O10 C29 C28 125.6(6) . .
O1 C29 C28 110.7(6) . .
C7 C30 O1 112.1(5) 1_455 .
C7 C30 H30A 109.2 1_455 .
O1 C30 H30A 109.2 . .
C7 C30 H30B 109.2 1_455 .
O1 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
N5 C31 S1 178.4(6) . .
N6 C32 S2 178.5(5) . .
O11 C40 O12 123.6(7) . .
O11 C40 C9 125.1(7) . .
O12 C40 C9 111.3(6) . .
O2 C41 C45 107.4(5) . 1_455
O2 C41 H41A 110.2 . .
C45 C41 H41A 110.2 1_455 .
O2 C41 H41B 110.2 . .
C45 C41 H41B 110.2 1_455 .
H41A C41 H41B 108.5 . .
O12 C45 C41 112.1(5) . 1_655
O12 C45 H45A 109.2 . .
C41 C45 H45A 109.2 1_655 .
O12 C45 H45B 109.2 . .
C41 C45 H45B 109.2 1_655 .
H45A C45 H45B 107.9 . .
C8 N1 C12 116.1(5) . .
C8 N1 Co1 122.2(4) . .
C12 N1 Co1 121.3(4) . .
C1 N2 C5 115.9(5) . .
C1 N2 Co1 124.5(4) . .
C5 N2 Co1 119.6(4) . .
C25 N3 C24 116.1(5) . .
C25 N3 Co1 122.4(4) . .
C24 N3 Co1 121.4(4) . .
C17 N4 C13 116.4(5) . .
C17 N4 Co1 124.0(4) . .
C13 N4 Co1 119.5(4) . .
C31 N5 Co1 173.7(5) . .
C32 N6 Co1 170.4(4) . .
C29 O1 C30 117.4(5) . .
C18 O2 C41 114.8(5) . .
C6 O5 C7 114.3(5) . .
C40 O12 C45 118.2(5) . .
C21 O15 C19 108.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.037(5) .
Co1 N6 2.050(5) .
Co1 N2 2.190(4) .
Co1 N4 2.198(4) .
Co1 N3 2.216(4) .
Co1 N1 2.223(4) .
C1 N2 1.308(7) .
C1 C2 1.375(7) .
C1 H1 0.9300 .
C2 C3 1.373(8) .
C2 H2 0.9300 .
C3 C4 1.357(8) .
C3 H3 0.9300 .
C4 C5 1.379(7) .
C4 C6 1.496(8) .
C5 N2 1.331(6) .
C5 H5 0.9300 .
C6 O4 1.197(7) .
C6 O5 1.315(7) .
C7 C30 1.412(7) 1_655
C7 O5 1.469(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N1 1.319(6) .
C8 C9 1.383(7) .
C8 H8 0.9300 .
C9 C10 1.361(8) .
C9 C40 1.463(8) .
C10 C11 1.351(8) .
C10 H10 0.9300 .
C11 C12 1.386(7) .
C11 H11 0.9300 .
C12 N1 1.331(6) .
C12 H12 0.9300 .
C13 N4 1.340(6) .
C13 C14 1.390(7) .
C13 H13 0.9300 .
C14 C15 1.368(7) .
C14 C18 1.487(8) .
C15 C16 1.373(7) .
C15 H15 0.9300 .
C16 C17 1.371(7) .
C16 H16 0.9300 .
C17 N4 1.311(7) .
C17 H17 0.9300 .
C18 O3 1.192(7) .
C18 O2 1.330(6) .
C19 C23 1.376(10) .
C19 O15 1.378(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 O15 1.376(9) .
C21 C22 1.459(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.510(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N3 1.328(6) .
C24 C28 1.382(7) .
C24 H24 0.9300 .
C25 N3 1.323(6) .
C25 C26 1.379(7) .
C25 H25 0.9300 .
C26 C27 1.354(8) .
C26 H26 0.9300 .
C27 C28 1.366(8) .
C27 H27 0.9300 .
C28 C29 1.472(8) .
C29 O10 1.188(7) .
C29 O1 1.349(7) .
C30 C7 1.412(7) 1_455
C30 O1 1.447(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N5 1.133(7) .
C31 S1 1.605(7) .
C32 N6 1.154(6) .
C32 S2 1.616(6) .
C40 O11 1.186(8) .
C40 O12 1.344(7) .
C41 O2 1.447(6) .
C41 C45 1.465(7) 1_455
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C45 O12 1.431(6) .
C45 C41 1.465(7) 1_655
C45 H45A 0.9700 .
C45 H45B 0.9700 .
