#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/97/7009759.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_7009759
loop_
_publ_author_name
'Miller, Hamish A.'
'Laing, Norman'
'Parsons, Simon'
'Parkin, Andrew'
'Tasker, Peter A.'
'White, David J.'
_publ_section_title
;
 Supramolecular assemblies from ditopic ligands and transition metal
 salts †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3773
_journal_paper_doi               10.1039/b003436n
_journal_year                    2000
_chemical_formula_moiety         '[Ni(LCy)](SO4).2CHCl3'
_chemical_formula_sum            'C40 H58 Cl6 N4 Ni O8 S'
_chemical_formula_weight         1026.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.26(3)
_cell_angle_beta                 107.95(3)
_cell_angle_gamma                98.71(3)
_cell_formula_units_Z            2
_cell_length_a                   11.108(5)
_cell_length_b                   14.319(7)
_cell_length_c                   16.230(11)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     2368(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10618
_diffrn_reflns_theta_full        60.17
_diffrn_reflns_theta_max         60.17
_diffrn_reflns_theta_min         2.93
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.555
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00025(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1721P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2884
_refine_ls_wR_factor_ref         0.3271
_reflns_number_gt                3543
_reflns_number_total             6928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003436n.txt
_cod_data_source_block           hmcyni
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C80 H116 Cl12 N8 Ni2 O16 S2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2052.75
_cod_database_code               7009759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74615(12) 0.46983(10) 1.00936(9) 0.0267(4) Uani 1 1 d . . .
O1 O 0.8559(5) 0.4108(4) 1.0852(4) 0.0416(16) Uani 1 1 d . . .
C1 C 0.9714(7) 0.4527(7) 1.1441(6) 0.034(2) Uani 1 1 d . . .
C2 C 1.0236(8) 0.4044(6) 1.2095(6) 0.033(2) Uani 1 1 d . . .
C1A C 0.9551(8) 0.3095(7) 1.2178(7) 0.039(2) Uani 1 1 d . . .
H1A1 H 1.0192 0.2714 1.2405 0.047 Uiso 1 1 calc R . .
H1A2 H 0.8971 0.2731 1.1588 0.047 Uiso 1 1 calc R . .
N2A N 0.8766(7) 0.3225(6) 1.2796(5) 0.043(2) Uani 1 1 d . . .
H2A H 0.8327 0.2617 1.2772 0.052 Uiso 1 1 calc R . .
C3A C 0.9599(9) 0.3642(7) 1.3752(7) 0.046(2) Uani 1 1 d . . .
H3A1 H 1.0221 0.3234 1.3939 0.055 Uiso 1 1 calc R . .
H3A2 H 1.0092 0.4289 1.3802 0.055 Uiso 1 1 calc R . .
C4A C 0.8846(12) 0.3711(9) 1.4350(9) 0.069(4) Uani 1 1 d . . .
H4A1 H 0.8392 0.3062 1.4333 0.083 Uiso 1 1 calc R . .
H4A2 H 0.9430 0.3994 1.4960 0.083 Uiso 1 1 calc R . .
O5A O 0.7907(10) 0.4314(7) 1.4081(7) 0.085(3) Uani 1 1 d . . .
C6A C 0.7045(13) 0.3842(12) 1.3185(11) 0.088(5) Uani 1 1 d . . .
H6A1 H 0.6363 0.4202 1.2997 0.106 Uiso 1 1 calc R . .
H6A2 H 0.6632 0.3184 1.3179 0.106 Uiso 1 1 calc R . .
C7A C 0.7800(10) 0.3797(8) 1.2540(8) 0.055(3) Uani 1 1 d . . .
H7A1 H 0.7204 0.3505 1.1935 0.066 Uiso 1 1 calc R . .
H7A2 H 0.8222 0.4453 1.2549 0.066 Uiso 1 1 calc R . .
C3 C 1.1492(8) 0.4440(7) 1.2693(6) 0.039(2) Uani 1 1 d . . .
H3 H 1.1872 0.4085 1.3104 0.047 Uiso 1 1 calc R . .
C4 C 1.2211(7) 0.5339(6) 1.2708(6) 0.033(2) Uani 1 1 d . . .
C41 C 1.3553(9) 0.5767(7) 1.3425(6) 0.039(2) Uani 1 1 d . . .
C42 C 1.3331(11) 0.5930(9) 1.4331(8) 0.069(3) Uani 1 1 d . . .
H42A H 1.4153 0.6205 1.4804 0.103 Uiso 1 1 calc R . .
H42B H 1.2952 0.5315 1.4421 0.103 Uiso 1 1 calc R . .
H42C H 1.2749 0.6371 1.4333 0.103 Uiso 1 1 calc R . .
C43 C 1.4161(10) 0.6757(8) 1.3348(8) 0.061(3) Uani 1 1 d . . .
H43A H 1.4997 0.6994 1.3816 0.092 Uiso 1 1 calc R . .
H43B H 1.3600 0.7203 1.3405 0.092 Uiso 1 1 calc R . .
H43C H 1.4274 0.6708 1.2774 0.092 Uiso 1 1 calc R . .
C44 C 1.4452(9) 0.5089(10) 1.3421(8) 0.070(4) Uani 1 1 d . . .
H44A H 1.5286 0.5376 1.3879 0.105 Uiso 1 1 calc R . .
H44B H 1.4564 0.4968 1.2846 0.105 Uiso 1 1 calc R . .
H44C H 1.4091 0.4482 1.3534 0.105 Uiso 1 1 calc R . .
C5 C 1.1660(8) 0.5799(7) 1.2070(7) 0.043(2) Uani 1 1 d . . .
H5 H 1.2127 0.6400 1.2061 0.052 Uiso 1 1 calc R . .
C6 C 1.0428(8) 0.5428(6) 1.1417(6) 0.035(2) Uani 1 1 d . . .
C7 C 0.9910(8) 0.5980(7) 1.0805(6) 0.038(2) Uani 1 1 d . . .
H7 H 1.0452 0.6558 1.0818 0.045 Uiso 1 1 calc R . .
N8 N 0.8748(7) 0.5761(5) 1.0225(5) 0.0390(19) Uani 1 1 d . . .
C9 C 0.8239(8) 0.6351(8) 0.9595(7) 0.044(2) Uani 1 1 d . . .
H9 H 0.8161 0.6005 0.8996 0.053 Uiso 1 1 calc R . .
C10 C 0.9058(9) 0.7387(7) 0.9775(8) 0.049(3) Uani 1 1 d . . .
H10A H 0.9202 0.7733 1.0381 0.059 Uiso 1 1 calc R . .
H10B H 0.9904 0.7351 0.9717 0.059 Uiso 1 1 calc R . .
C11 C 0.8348(10) 0.7928(8) 0.9111(8) 0.057(3) Uani 1 1 d . . .
H11A H 0.8318 0.7625 0.8517 0.068 Uiso 1 1 calc R . .
H11B H 0.8839 0.8597 0.9258 0.068 Uiso 1 1 calc R . .
C12 C 0.6973(9) 0.7940(8) 0.9093(9) 0.062(3) Uani 1 1 d . . .
H12A H 0.6997 0.8318 0.9660 0.074 Uiso 1 1 calc R . .
H12B H 0.6546 0.8252 0.8621 0.074 Uiso 1 1 calc R . .
C13 C 0.6220(9) 0.6938(7) 0.8933(7) 0.043(2) Uani 1 1 d . . .
H13A H 0.6096 0.6591 0.8331 0.051 Uiso 1 1 calc R . .
H13B H 0.5362 0.6966 0.8972 0.051 Uiso 1 1 calc R . .
C14 C 0.6902(8) 0.6369(7) 0.9609(9) 0.052(3) Uani 1 1 d . . .
H14 H 0.6963 0.6694 1.0212 0.063 Uiso 1 1 calc R . .
N15 N 0.6331(7) 0.5333(5) 0.9455(6) 0.0422(19) Uani 1 1 d . . .
C16 C 0.5115(9) 0.4980(7) 0.8965(7) 0.043(2) Uani 1 1 d . . .
H16 H 0.4619 0.5414 0.8733 0.051 Uiso 1 1 calc R . .
C17 C 0.4493(8) 0.3988(6) 0.8758(6) 0.036(2) Uani 1 1 d . . .
C18 C 0.3257(8) 0.3657(6) 0.8074(6) 0.033(2) Uani 1 1 d . . .
H18 H 0.2863 0.4108 0.7786 0.039 Uiso 1 1 calc R . .
C19 C 0.2627(8) 0.2709(7) 0.7824(7) 0.044(2) Uani 1 1 d . . .
C191 C 0.1320(8) 0.2308(7) 0.7093(6) 0.041(2) Uani 1 1 d . . .
C192 C 0.1444(13) 0.1607(11) 0.6380(10) 0.091(5) Uani 1 1 d . . .
H19A H 0.2086 0.1909 0.6158 0.136 Uiso 1 1 calc R . .
H19B H 0.0615 0.1389 0.5902 0.136 Uiso 1 1 calc R . .
H19C H 0.1712 0.1057 0.6606 0.136 Uiso 1 1 calc R . .
C193 C 0.0793(12) 0.3130(10) 0.6644(11) 0.096(5) Uani 1 1 d . . .
H19D H 0.0664 0.3614 0.7082 0.145 Uiso 1 1 calc R . .
H19E H -0.0025 0.2851 0.6167 0.145 Uiso 1 1 calc R . .
H19F H 0.1415 0.3431 0.6405 0.145 Uiso 1 1 calc R . .
C194 C 0.0302(10) 0.1817(11) 0.7450(9) 0.081(4) Uani 1 1 d . . .
H19G H 0.0204 0.2284 0.7916 0.121 Uiso 1 1 calc R . .
H19H H 0.0589 0.1277 0.7688 0.121 Uiso 1 1 calc R . .
H19I H -0.0522 0.1582 0.6971 0.121 Uiso 1 1 calc R . .
C20 C 0.3238(8) 0.2046(7) 0.8298(6) 0.039(2) Uani 1 1 d . . .
H20 H 0.2814 0.1391 0.8155 0.046 Uiso 1 1 calc R . .
C21 C 0.4457(8) 0.2359(6) 0.8970(6) 0.034(2) Uani 1 1 d . . .
C1B C 0.5099(9) 0.1653(6) 0.9428(6) 0.039(2) Uani 1 1 d . . .
H1B1 H 0.4435 0.1143 0.9467 0.047 Uiso 1 1 calc R . .
H1B2 H 0.5651 0.1985 1.0034 0.047 Uiso 1 1 calc R . .
N2B N 0.5938(7) 0.1179(5) 0.8942(5) 0.0395(18) Uani 1 1 d . . .
H2B H 0.5448 0.0588 0.8596 0.047 Uiso 1 1 calc R . .
C3B C 0.6396(11) 0.1699(9) 0.8388(9) 0.063(3) Uani 1 1 d . . .
H3B1 H 0.6855 0.2351 0.8735 0.076 Uiso 1 1 calc R . .
H3B2 H 0.5648 0.1765 0.7905 0.076 Uiso 1 1 calc R . .
C4B C 0.7279(12) 0.1250(10) 0.7991(9) 0.071(4) Uani 1 1 d . . .
H4B1 H 0.6783 0.0651 0.7555 0.085 Uiso 1 1 calc R . .
H4B2 H 0.7625 0.1694 0.7678 0.085 Uiso 1 1 calc R . .
O5B O 0.8281(6) 0.1046(6) 0.8618(6) 0.062(2) Uani 1 1 d . . .
C6B C 0.7921(12) 0.0507(10) 0.9165(10) 0.078(4) Uani 1 1 d . . .
H6B1 H 0.8697 0.0443 0.9626 0.093 Uiso 1 1 calc R . .
H6B2 H 0.7451 -0.0144 0.8818 0.093 Uiso 1 1 calc R . .
C7B C 0.7030(11) 0.0997(12) 0.9617(9) 0.082(4) Uani 1 1 d . . .
H7B1 H 0.6715 0.0570 0.9956 0.098 Uiso 1 1 calc R . .
H7B2 H 0.7533 0.1609 1.0030 0.098 Uiso 1 1 calc R . .
C22 C 0.5128(7) 0.3326(6) 0.9208(6) 0.032(2) Uani 1 1 d . . .
O22 O 0.6257(5) 0.3573(4) 0.9846(4) 0.0394(15) Uani 1 1 d . . .
S1' S 0.6699(3) 0.0964(2) 1.19660(19) 0.0581(8) Uani 1 1 d . . .
O1' O 0.6293(10) 0.1696(7) 1.1464(7) 0.093(3) Uani 1 1 d . . .
O2' O 0.5597(9) 0.0427(7) 1.2159(6) 0.095(3) Uani 1 1 d . . .
O3' O 0.7240(9) 0.0280(7) 1.1499(6) 0.086(3) Uani 1 1 d . . .
O4' O 0.7681(7) 0.1488(6) 1.2826(5) 0.073(2) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N15 Ni1 O22 94.9(3) . . ?
N15 Ni1 O1 173.5(3) . . ?
O22 Ni1 O1 85.2(3) . . ?
N15 Ni1 N8 86.2(3) . . ?
O22 Ni1 N8 172.5(3) . . ?
O1 Ni1 N8 94.6(3) . . ?
C1 O1 Ni1 126.4(6) . . ?
O1 C1 C2 117.3(8) . . ?
O1 C1 C6 122.8(8) . . ?
C2 C1 C6 119.9(8) . . ?
C1 C2 C3 118.5(8) . . ?
C1 C2 C1A 123.7(8) . . ?
C3 C2 C1A 117.8(8) . . ?
C2 C1A N2A 112.4(7) . . ?
C7A N2A C3A 108.7(8) . . ?
C7A N2A C1A 114.3(7) . . ?
C3A N2A C1A 113.1(7) . . ?
C4A C3A N2A 112.9(9) . . ?
O5A C4A C3A 109.9(9) . . ?
C6A O5A C4A 107.2(10) . . ?
O5A C6A C7A 110.5(10) . . ?
N2A C7A C6A 109.4(9) . . ?
C4 C3 C2 123.3(9) . . ?
C5 C4 C3 116.4(8) . . ?
C5 C4 C41 122.8(8) . . ?
C3 C4 C41 120.8(8) . . ?
C44 C41 C43 110.5(9) . . ?
C44 C41 C4 111.3(8) . . ?
C43 C41 C4 112.9(8) . . ?
C44 C41 C42 109.5(9) . . ?
C43 C41 C42 105.7(9) . . ?
C4 C41 C42 106.5(7) . . ?
C4 C5 C6 123.8(8) . . ?
C5 C6 C7 119.7(8) . . ?
C5 C6 C1 118.0(9) . . ?
C7 C6 C1 122.2(8) . . ?
N8 C7 C6 125.7(8) . . ?
C7 N8 C9 124.4(8) . . ?
C7 N8 Ni1 125.9(7) . . ?
C9 N8 Ni1 109.7(6) . . ?
N8 C9 C14 105.0(7) . . ?
N8 C9 C10 115.9(8) . . ?
C14 C9 C10 111.7(8) . . ?
C11 C10 C9 109.3(8) . . ?
C10 C11 C12 113.6(9) . . ?
C13 C12 C11 110.6(9) . . ?
C12 C13 C14 112.3(9) . . ?
N15 C14 C9 102.1(8) . . ?
N15 C14 C13 117.3(8) . . ?
C9 C14 C13 110.5(8) . . ?
C16 N15 C14 120.7(8) . . ?
C16 N15 Ni1 127.2(7) . . ?
C14 N15 Ni1 111.9(6) . . ?
N15 C16 C17 124.7(9) . . ?
C16 C17 C22 119.9(8) . . ?
C16 C17 C18 119.3(8) . . ?
C22 C17 C18 120.7(8) . . ?
C19 C18 C17 122.2(9) . . ?
C18 C19 C20 117.4(9) . . ?
C18 C19 C191 124.8(9) . . ?
C20 C19 C191 117.8(8) . . ?
C192 C191 C19 110.4(9) . . ?
C192 C191 C194 109.2(10) . . ?
C19 C191 C194 111.7(8) . . ?
C192 C191 C193 105.3(11) . . ?
C19 C191 C193 111.1(8) . . ?
C194 C191 C193 108.9(9) . . ?
C21 C20 C19 121.1(8) . . ?
C22 C21 C20 121.7(8) . . ?
C22 C21 C1B 117.9(8) . . ?
C20 C21 C1B 120.3(8) . . ?
C21 C1B N2B 112.7(7) . . ?
C3B N2B C7B 109.5(9) . . ?
C3B N2B C1B 117.1(7) . . ?
C7B N2B C1B 107.2(8) . . ?
N2B C3B C4B 115.0(10) . . ?
O5B C4B C3B 112.0(11) . . ?
C4B O5B C6B 114.8(9) . . ?
O5B C6B C7B 111.2(10) . . ?
N2B C7B C6B 109.8(10) . . ?
O22 C22 C21 118.7(8) . . ?
O22 C22 C17 124.4(8) . . ?
C21 C22 C17 116.8(8) . . ?
C22 O22 Ni1 126.0(6) . . ?
O3' S1' O1' 111.9(6) . . ?
O3' S1' O4' 110.0(6) . . ?
O1' S1' O4' 107.0(6) . . ?
O3' S1' O2' 109.4(6) . . ?
O1' S1' O2' 111.1(6) . . ?
O4' S1' O2' 107.3(5) . . ?
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
Ni1 N15 1.824(8) . ?
Ni1 O22 1.832(6) . ?
Ni1 O1 1.854(6) . ?
Ni1 N8 1.859(7) . ?
O1 C1 1.321(10) . ?
C1 C2 1.385(12) . ?
C1 C6 1.422(12) . ?
C2 C3 1.399(13) . ?
C2 C1A 1.502(12) . ?
C1A N2A 1.527(10) . ?
N2A C7A 1.448(12) . ?
N2A C3A 1.507(13) . ?
C3A C4A 1.465(13) . ?
C4A O5A 1.462(14) . ?
O5A C6A 1.454(18) . ?
C6A C7A 1.530(15) . ?
C3 C4 1.400(12) . ?
C4 C5 1.355(13) . ?
C4 C41 1.541(12) . ?
C41 C44 1.496(14) . ?
C41 C43 1.517(14) . ?
C41 C42 1.552(14) . ?
C5 C6 1.408(13) . ?
C6 C7 1.407(13) . ?
C7 N8 1.298(11) . ?
N8 C9 1.464(11) . ?
C9 C14 1.497(12) . ?
C9 C10 1.549(13) . ?
C10 C11 1.521(15) . ?
C11 C12 1.522(14) . ?
C12 C13 1.487(13) . ?
C13 C14 1.550(14) . ?
C14 N15 1.470(11) . ?
N15 C16 1.309(12) . ?
C16 C17 1.419(12) . ?
C17 C22 1.428(12) . ?
C17 C18 1.427(12) . ?
C18 C19 1.362(12) . ?
C19 C20 1.436(14) . ?
C19 C191 1.520(13) . ?
C191 C192 1.460(16) . ?
C191 C194 1.550(13) . ?
C191 C193 1.576(15) . ?
C20 C21 1.405(13) . ?
C21 C22 1.399(12) . ?
C21 C1B 1.489(12) . ?
C1B N2B 1.557(11) . ?
N2B C3B 1.415(12) . ?
N2B C7B 1.452(13) . ?
C3B C4B 1.496(14) . ?
C4B O5B 1.363(14) . ?
O5B C6B 1.374(14) . ?
C6B C7B 1.582(16) . ?
C22 O22 1.311(10) . ?
S1' O3' 1.455(9) . ?
S1' O1' 1.468(9) . ?
S1' O4' 1.475(8) . ?
S1' O2' 1.489(8) . ?
