#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007521.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_7007521
loop_
_publ_author_name
'Wu, Chuan-De'
'Lin, Wenbin'
_publ_section_title
;
 Homochiral porous solids based on 1D coordination polymers built from
 46-membered macrocycles.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4563
_journal_page_last               4569
_journal_paper_doi               10.1039/b606817k
_journal_year                    2006
_chemical_formula_sum            'C82 H90 Cl2 N4 Ni O11'
_chemical_formula_weight         1437.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.6823(8)
_cell_length_b                   18.6823(8)
_cell_length_c                   25.475(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      2.64
_cell_volume                     7700.3(8)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.1377
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22247
_diffrn_reflns_theta_full        20.49
_diffrn_reflns_theta_max         20.49
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_coef       0.0017(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_gt           0.1121
_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)+(0.1443P)²+10.5863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                2853
_reflns_number_total             4999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606817k.txt
_cod_data_source_block           new1
_cod_original_cell_volume        7700.1(8)
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               7007521
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1749
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 1.0000 2.02454(11) 2.1667 0.0693(8) Uani 1 2 d S . .
Cl Cl 0.8690(2) 1.9631(2) 2.11848(11) 0.0930(12) Uani 1 1 d . . .
O1 O 1.2867(13) 2.6367(12) 1.7526(5) 0.231(8) Uani 1 1 d . . .
O2 O 1.4441(12) 2.7743(10) 1.8154(8) 0.243(8) Uani 1 1 d . . .
N1 N 1.0453(9) 2.9666(8) 2.1153(3) 0.095(4) Uani 1 1 d . . .
N2 N 1.0482(8) 2.1267(7) 2.1154(4) 0.077(3) Uani 1 1 d . . .
C1 C 1.0232(9) 2.9530(8) 2.0633(4) 0.098(5) Uani 1 1 d . . .
H1A H 0.9862 2.9699 2.0506 0.117 Uiso 1 1 calc R . .
C2 C 1.0503(11) 2.9178(9) 2.0298(4) 0.112(6) Uani 1 1 d . . .
H2A H 1.0329 2.9104 1.9942 0.134 Uiso 1 1 calc R . .
C3 C 1.1061(13) 2.8906(10) 2.0475(5) 0.116(6) Uani 1 1 d . . .
C4 C 1.1270(13) 2.9019(11) 2.1005(5) 0.124(6) Uani 1 1 d . . .
H4A H 1.1640 2.8858 2.1145 0.149 Uiso 1 1 calc R . .
C5 C 1.0943(12) 2.9355(11) 2.1311(5) 0.108(5) Uani 1 1 d . . .
H5A H 1.1061 2.9383 2.1676 0.130 Uiso 1 1 calc R . .
C6 C 1.1368(13) 2.8465(10) 2.0142(5) 0.144(8) Uani 1 1 d . . .
H6A H 1.1769 2.8351 2.0285 0.172 Uiso 1 1 calc R . .
C7 C 1.1108(12) 2.8217(10) 1.9642(5) 0.123(6) Uani 1 1 d . . .
H7A H 1.0656 2.8260 1.9509 0.148 Uiso 1 1 calc R . .
C8 C 1.1503(19) 2.7886(13) 1.9303(6) 0.172(10) Uani 1 1 d . . .
C9 C 1.2189(18) 2.7748(10) 1.9491(7) 0.177(12) Uani 1 1 d . . .
H9A H 1.2408 2.7926 1.9833 0.213 Uiso 1 1 calc R . .
C10 C 1.2514(16) 2.7365(11) 1.9175(8) 0.182(11) Uani 1 1 d . . .
H10A H 1.2888 2.7222 1.9330 0.219 Uiso 1 1 calc R . .
C13 C 1.126(3) 2.7705(18) 1.8789(6) 0.28(2) Uani 1 1 d . . .
H13A H 1.0812 2.7748 1.8647 0.340 Uiso 1 1 calc R . .
C11 C 1.1780(17) 2.7422(16) 1.8456(5) 0.35(3) Uani 1 1 d G . .
C12 C 1.2322(12) 2.7187(10) 1.8658(3) 0.215(14) Uani 1 1 d G . .
C14 C 1.2648(12) 2.6823(11) 1.8333(4) 0.231(13) Uani 1 1 d GD . .
C15 C 1.2431(16) 2.6695(13) 1.7805(4) 0.41(3) Uani 1 1 d G . .
C16 C 1.1888(17) 2.6931(16) 1.7603(4) 0.270(19) Uani 1 1 d G . .
H16A H 1.1740 2.6843 1.7242 0.324 Uiso 1 1 calc R . .
C17 C 1.1563(17) 2.7294(18) 1.7928(5) 0.65(7) Uani 1 1 d G . .
H17A H 1.1192 2.7455 1.7790 0.785 Uiso 1 1 calc R . .
C18 C 1.2801(17) 2.6323(16) 1.6974(6) 0.198(10) Uani 1 1 d . . .
H18A H 1.2214 2.6079 1.6871 0.237 Uiso 1 1 calc R . .
H18B H 1.3111 2.6887 1.6824 0.237 Uiso 1 1 calc R . .
C19 C 1.3118(19) 2.5838(16) 1.6772(7) 0.231(13) Uani 1 1 d . . .
H19A H 1.3050 2.5798 1.6390 0.347 Uiso 1 1 calc R . .
H19B H 1.2819 2.5284 1.6926 0.347 Uiso 1 1 calc R . .
H19C H 1.3706 2.6094 1.6859 0.347 Uiso 1 1 calc R . .
C20 C 1.517(4) 2.866(2) 1.7479(15) 0.52(5) Uani 1 1 d D . .
H20A H 1.5622 2.8825 1.7224 0.774 Uiso 1 1 calc R . .
H20B H 1.5305 2.9118 1.7719 0.774 Uiso 1 1 calc R . .
H20C H 1.4657 2.8506 1.7293 0.774 Uiso 1 1 calc R . .
C21 C 1.507(2) 2.7924(18) 1.7789(12) 0.48(5) Uani 1 1 d D . .
H21A H 1.4920 2.7445 1.7555 0.580 Uiso 1 1 calc R . .
H21B H 1.5595 2.8061 1.7971 0.580 Uiso 1 1 calc R . .
C22 C 1.3228(12) 2.6512(10) 1.8545(6) 0.251(12) Uiso 1 1 d GD . .
C23 C 1.4074(12) 2.6948(9) 1.8450(6) 0.204(9) Uiso 1 1 d G . .
C24 C 1.4579(9) 2.6670(14) 1.8659(8) 0.270(15) Uiso 1 1 d G . .
H24A H 1.5158 2.6968 1.8594 0.324 Uiso 1 1 calc R . .
C25 C 1.4239(14) 2.5957(14) 1.8963(8) 0.263(15) Uiso 1 1 d G . .
H25A H 1.4584 2.5768 1.9106 0.316 Uiso 1 1 calc R . .
C26 C 1.3393(15) 2.5522(9) 1.9058(5) 0.226(16) Uani 1 1 d G . .
C27 C 1.2888(10) 2.5799(9) 1.8849(6) 0.228(17) Uani 1 1 d G . .
C28 C 1.315(2) 2.4883(15) 1.9326(7) 0.183(12) Uani 1 1 d . . .
H28A H 1.3512 2.4684 1.9413 0.219 Uiso 1 1 calc R . .
C29 C 1.237(2) 2.4486(11) 1.9487(6) 0.123(7) Uani 1 1 d . . .
C30 C 1.1774(16) 2.4678(13) 1.9326(7) 0.139(7) Uani 1 1 d . . .
H30A H 1.1220 2.4378 1.9449 0.167 Uiso 1 1 calc R . .
C31 C 1.202(2) 2.5309(14) 1.8989(7) 0.210(14) Uani 1 1 d . . .
H31A H 1.1630 2.5435 1.8842 0.251 Uiso 1 1 calc R . .
C32 C 1.2017(14) 2.3714(10) 1.9869(6) 0.121(6) Uani 1 1 d . . .
H32A H 1.2433 2.3588 1.9965 0.145 Uiso 1 1 calc R . .
C33 C 1.1386(13) 2.3262(10) 2.0063(6) 0.122(7) Uani 1 1 d . . .
H33A H 1.0965 2.3362 1.9938 0.147 Uiso 1 1 calc R . .
C34 C 1.0023(10) 2.1592(9) 2.1026(5) 0.083(4) Uani 1 1 d . . .
H34A H 0.9497 2.1390 2.1185 0.100 Uiso 1 1 calc R . .
C35 C 1.0296(13) 2.2221(11) 2.0663(7) 0.109(5) Uani 1 1 d . . .
H35A H 0.9927 2.2408 2.0563 0.130 Uiso 1 1 calc R . .
C36 C 1.1051(14) 2.2591(10) 2.0439(6) 0.100(5) Uani 1 1 d . . .
C37 C 1.1554(12) 2.2252(11) 2.0585(5) 0.116(6) Uani 1 1 d . . .
H37A H 1.2093 2.2473 2.0441 0.140 Uiso 1 1 calc R . .
C38 C 1.1247(9) 2.1569(9) 2.0955(5) 0.087(4) Uani 1 1 d . . .
H38A H 1.1580 2.1339 2.1054 0.105 Uiso 1 1 calc R . .
O3 O 1.036(4) 2.545(3) 1.370(2) 0.33(2) Uiso 0.50 1 d PD . .
C39 C 1.052(3) 2.500(3) 1.3945(18) 0.174(16) Uiso 0.50 1 d PD . .
C40 C 1.0958(19) 2.4519(19) 1.4042(11) 0.111(10) Uiso 0.50 1 d PD . .
O4 O 1.127(3) 2.353(3) 1.8141(18) 0.28(2) Uiso 0.50 1 d PD . .
H4B H 1.1703 2.3494 1.8143 0.427 Uiso 0.50 1 calc PR . .
C41 C 1.074(3) 2.429(3) 1.7776(19) 0.21(2) Uiso 0.50 1 d PD . .
H41A H 1.0945 2.4770 1.7544 0.309 Uiso 0.50 1 calc PR . .
H41B H 1.0599 2.4426 1.8119 0.309 Uiso 0.50 1 calc PR . .
H41C H 1.0248 2.3823 1.7621 0.309 Uiso 0.50 1 calc PR . .
C42 C 1.136(4) 2.407(5) 1.784(4) 0.39(6) Uiso 0.50 1 d PD . .
H42A H 1.1472 2.3925 1.7491 0.467 Uiso 0.50 1 calc PR . .
H42B H 1.1869 2.4582 1.7952 0.467 Uiso 0.50 1 calc PR . .
C44 C 1.742(3) 2.844(3) 1.982(2) 0.22(2) Uiso 0.50 1 d PD . .
H44A H 1.7613 2.8181 2.0073 0.326 Uiso 0.50 1 calc PR . .
H44B H 1.6927 2.8434 1.9953 0.326 Uiso 0.50 1 calc PR . .
H44C H 1.7859 2.9016 1.9760 0.326 Uiso 0.50 1 calc PR . .
O101 O 1.0033(16) 2.6184(16) 1.7022(10) 0.157(9) Uiso 0.50 1 d P . .
O102 O 1.035(7) 2.468(6) 1.682(5) 0.53(6) Uiso 0.50 1 d P . .
O103 O 1.408(4) 3.006(4) 1.7389(19) 0.39(3) Uiso 0.50 1 d PD . .
O104 O 1.336(3) 2.936(3) 1.8302(15) 0.260(16) Uiso 0.50 1 d PD . .
C43 C 1.722(4) 2.798(4) 1.931(2) 0.22(2) Uiso 0.50 1 d PD . .
H43A H 1.7734 2.8030 1.9162 0.270 Uiso 0.50 1 calc PR . .
H43B H 1.6831 2.7390 1.9378 0.270 Uiso 0.50 1 calc PR . .
O5 O 1.692(3) 2.824(4) 1.899(2) 0.32(2) Uiso 0.50 1 d PD . .
H5B H 1.6807 2.7966 1.8717 0.486 Uiso 0.50 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N2 Ni1 N2 92.4(7) 6_769 . ?
N2 Ni1 N1 88.9(4) 6_769 6_759 ?
N2 Ni1 N1 178.2(6) . 6_759 ?
N2 Ni1 N1 178.2(6) 6_769 1_545 ?
N2 Ni1 N1 88.9(4) . 1_545 ?
N1 Ni1 N1 89.8(6) 6_759 1_545 ?
N2 Ni1 Cl 89.3(4) 6_769 6_769 ?
N2 Ni1 Cl 88.2(4) . 6_769 ?
N1 Ni1 Cl 90.7(4) 6_759 6_769 ?
N1 Ni1 Cl 91.9(4) 1_545 6_769 ?
N2 Ni1 Cl 88.2(3) 6_769 . ?
N2 Ni1 Cl 89.3(3) . . ?
N1 Ni1 Cl 91.9(4) 6_759 . ?
N1 Ni1 Cl 90.7(4) 1_545 . ?
Cl Ni1 Cl 176.4(2) 6_769 . ?
C18 O1 C15 118.0(16) . . ?
C21 O2 C23 119(2) . . ?
C5 N1 C1 114.2(11) . . ?
C5 N1 Ni1 123.8(8) . 1_565 ?
C1 N1 Ni1 121.9(9) . 1_565 ?
C34 N2 C38 120.9(11) . . ?
C34 N2 Ni1 119.3(10) . . ?
C38 N2 Ni1 119.8(11) . . ?
C2 C1 N1 124.1(14) . . ?
C1 C2 C3 119.8(12) . . ?
C4 C3 C2 116.6(13) . . ?
C4 C3 C6 118.8(15) . . ?
C2 C3 C6 124.4(13) . . ?
C5 C4 C3 118.8(15) . . ?
C4 C5 N1 126.3(12) . . ?
C7 C6 C3 123.7(16) . . ?
C6 C7 C8 121.9(16) . . ?
C13 C8 C7 119(2) . . ?
C13 C8 C9 118(2) . . ?
C7 C8 C9 122.6(15) . . ?
C10 C9 C8 122(2) . . ?
C12 C10 C9 124(2) . . ?
C8 C13 C11 114(2) . . ?
C12 C11 C17 120.0 . . ?
C12 C11 C13 125.4(12) . . ?
C17 C11 C13 113.9(13) . . ?
C10 C12 C14 124.8(13) . . ?
C10 C12 C11 115.1(13) . . ?
C14 C12 C11 120.0 . . ?
C12 C14 C15 120.0 . . ?
C12 C14 C22 122.0(10) . . ?
C15 C14 C22 117.9(11) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 O1 127.8(11) . . ?
C14 C15 O1 112.0(12) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C11 120.0 . . ?
C19 C18 O1 110.6(19) . . ?
O2 C21 C20 106(2) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C14 121.3(14) . . ?
C27 C22 C14 118.6(14) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 O2 120.3(16) . . ?
C22 C23 O2 119.5(16) . . ?
C23 C24 C25 120.00(5) . . ?
C26 C25 C24 120.0 . . ?
C28 C26 C27 125(2) . . ?
C28 C26 C25 115(2) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.00(5) . . ?
C26 C27 C31 114.9(15) . . ?
C22 C27 C31 125.1(15) . . ?
C26 C28 C29 119(3) . . ?
C28 C29 C30 124(2) . . ?
C28 C29 C32 123(2) . . ?
C30 C29 C32 113(2) . . ?
C31 C30 C29 117(2) . . ?
C30 C31 C27 120(3) . . ?
C33 C32 C29 137(2) . . ?
C32 C33 C36 139(2) . . ?
N2 C34 C35 120.7(15) . . ?
C36 C35 C34 124.6(16) . . ?
C35 C36 C37 114.6(15) . . ?
C35 C36 C33 128(2) . . ?
C37 C36 C33 118(2) . . ?
C36 C37 C38 120.2(16) . . ?
N2 C38 C37 118.8(14) . . ?
O3 C39 C40 155(5) . . ?
O4 C42 C41 122(3) . . ?
O5 C43 C44 112(6) . . ?
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 N2 2.107(11) 6_769 ?
Ni1 N2 2.107(11) . ?
Ni1 N1 2.126(10) 6_759 ?
Ni1 N1 2.126(10) 1_545 ?
Ni1 Cl 2.450(3) 6_769 ?
Ni1 Cl 2.450(3) . ?
O1 C18 1.409(16) . ?
O1 C15 1.429(17) . ?
O2 C21 1.41(3) . ?
O2 C23 1.49(2) . ?
N1 C5 1.367(16) . ?
N1 C1 1.371(13) . ?
N1 Ni1 2.126(10) 1_565 ?
N2 C34 1.317(17) . ?
N2 C38 1.346(15) . ?
C1 C2 1.322(16) . ?
C2 C3 1.44(2) . ?
C3 C4 1.393(19) . ?
C3 C6 1.483(19) . ?
C4 C5 1.327(17) . ?
C6 C7 1.359(18) . ?
C7 C8 1.46(2) . ?
C8 C13 1.37(2) . ?
C8 C9 1.50(3) . ?
C9 C10 1.40(2) . ?
C10 C12 1.36(2) . ?
C13 C11 1.57(2) . ?
C11 C12 1.3900 . ?
C11 C17 1.3900 . ?
C12 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C22 1.561(15) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C18 C19 1.40(3) . ?
C20 C21 1.51(2) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C28 1.25(2) . ?
C26 C27 1.3900 . ?
C27 C31 1.45(4) . ?
C28 C29 1.33(3) . ?
C29 C30 1.39(3) . ?
C29 C32 1.58(2) . ?
C30 C31 1.34(2) . ?
C32 C33 1.16(2) . ?
C33 C36 1.45(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.35(2) . ?
C36 C37 1.42(2) . ?
C37 C38 1.45(2) . ?
O3 C39 1.21(2) . ?
C39 C40 1.50(2) . ?
O4 C42 1.21(2) . ?
C41 C42 1.41(2) . ?
C44 C43 1.49(2) . ?
O101 O101 1.81(5) 6_768 ?
O102 O102 1.4(2) 6_768 ?
C43 O5 1.22(2) . ?
