#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305311.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_4305311
loop_
_publ_author_name
'Sankaranarayanapillai Sarish'
'Sharanappa Nembenna'
'Selvarajan Nagendran'
'Herbert W. Roesky'
'Aritra Pal'
'Regine Herbst-Irmer'
'Arne Ringe'
'Jörg Magull'
_publ_section_title
;
A Reactivity Change of a Strontium Monohydroxide by Umpolung to an Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5971
_journal_page_last               5977
_journal_paper_doi               10.1021/ic800284u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C90 H110 N4 O4 Sr2'
_chemical_formula_weight         1487.06
_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                94.260(10)
_cell_angle_beta                 110.540(10)
_cell_angle_gamma                116.630(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8290(10)
_cell_length_b                   12.9120(10)
_cell_length_c                   15.2050(10)
_cell_measurement_reflns_used    6067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.076
_cell_measurement_theta_min      3.230
_cell_volume                     2026.1(4)
_computing_cell_refinement       'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18352
_diffrn_reflns_theta_full        59.42
_diffrn_reflns_theta_max         59.42
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.8155
_exptl_absorpt_correction_T_min  0.7410
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0510
_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)+(0.0972P)²+1.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                4600
_reflns_number_total             5471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800284u-file002_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2026.1(3)
_cod_database_code               4305311
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
Sr1 Sr 0.90027(3) 0.94364(3) 0.36503(2) 0.02404(18) Uani 1 1 d . . .
N1 N 0.6585(3) 0.7929(3) 0.2632(2) 0.0233(8) Uani 1 1 d . . .
N2 N 0.8004(3) 1.0603(3) 0.2697(2) 0.0253(8) Uani 1 1 d . . .
O1 O 0.9395(3) 0.8765(3) 0.5063(2) 0.0384(8) Uani 1 1 d D . .
H1 H 0.917(5) 0.810(3) 0.519(4) 0.048(17) Uiso 1 1 d D . .
O2 O 0.9879(3) 0.9056(3) 0.2485(2) 0.0305(7) Uani 1 1 d . . .
C1 C 0.6935(4) 1.0180(4) 0.1887(3) 0.0238(10) Uani 1 1 d . . .
C2 C 0.6654(4) 1.1039(4) 0.1352(3) 0.0296(11) Uani 1 1 d . . .
H2A H 0.7238 1.1866 0.1777 0.044 Uiso 0.50 1 calc PR . .
H2B H 0.5757 1.0825 0.1176 0.044 Uiso 0.50 1 calc PR . .
H2C H 0.6786 1.0980 0.0757 0.044 Uiso 0.50 1 calc PR . .
H2D H 0.5950 1.0581 0.0697 0.044 Uiso 0.50 1 calc PR . .
H2E H 0.7430 1.1623 0.1298 0.044 Uiso 0.50 1 calc PR . .
H2F H 0.6401 1.1468 0.1716 0.044 Uiso 0.50 1 calc PR . .
C3 C 0.5966(4) 0.8944(4) 0.1450(3) 0.0244(10) Uani 1 1 d D . .
H3A H 0.529(3) 0.877(4) 0.0841(18) 0.020(11) Uiso 1 1 d D . .
C4 C 0.5774(4) 0.7926(4) 0.1803(3) 0.0222(9) Uani 1 1 d . . .
C5 C 0.4513(4) 0.6769(4) 0.1165(3) 0.0312(11) Uani 1 1 d . . .
H5A H 0.4361 0.6168 0.1534 0.047 Uiso 0.50 1 calc PR . .
H5B H 0.4565 0.6461 0.0583 0.047 Uiso 0.50 1 calc PR . .
H5C H 0.3801 0.6933 0.0968 0.047 Uiso 0.50 1 calc PR . .
H5D H 0.4123 0.6873 0.0522 0.047 Uiso 0.50 1 calc PR . .
H5E H 0.3920 0.6581 0.1474 0.047 Uiso 0.50 1 calc PR . .
H5F H 0.4684 0.6108 0.1088 0.047 Uiso 0.50 1 calc PR . .
C6 C 0.6218(4) 0.6866(4) 0.2964(3) 0.0251(10) Uani 1 1 d . . .
C7 C 0.6728(4) 0.6116(4) 0.2857(3) 0.0273(10) Uani 1 1 d . . .
C8 C 0.6476(4) 0.5163(4) 0.3285(3) 0.0310(11) Uani 1 1 d . . .
H8A H 0.6826 0.4665 0.3222 0.037 Uiso 1 1 calc R . .
C9 C 0.5732(5) 0.4927(4) 0.3796(3) 0.0357(11) Uani 1 1 d . . .
H9A H 0.5565 0.4270 0.4078 0.043 Uiso 1 1 calc R . .
C10 C 0.5234(4) 0.5662(4) 0.3893(3) 0.0329(11) Uani 1 1 d . . .
H10A H 0.4718 0.5498 0.4242 0.039 Uiso 1 1 calc R . .
C11 C 0.5465(4) 0.6627(4) 0.3496(3) 0.0282(10) Uani 1 1 d . . .
C12 C 0.8789(4) 1.1888(4) 0.3098(3) 0.0241(10) Uani 1 1 d . . .
C13 C 0.8396(4) 1.2509(4) 0.3588(3) 0.0274(10) Uani 1 1 d . . .
C14 C 0.9138(4) 1.3764(4) 0.3921(3) 0.0338(11) Uani 1 1 d . . .
H14A H 0.8867 1.4197 0.4230 0.041 Uiso 1 1 calc R . .
C15 C 1.0262(4) 1.4386(4) 0.3809(3) 0.0367(12) Uani 1 1 d . . .
H15A H 1.0740 1.5242 0.4018 0.044 Uiso 1 1 calc R . .
C16 C 1.0691(4) 1.3769(4) 0.3397(3) 0.0342(12) Uani 1 1 d . . .
H16A H 1.1487 1.4204 0.3352 0.041 Uiso 1 1 calc R . .
C17 C 0.9974(4) 1.2510(4) 0.3042(3) 0.0281(10) Uani 1 1 d . . .
C18 C 1.0003(4) 0.8733(4) 0.1765(3) 0.0267(10) Uani 1 1 d . . .
C19 C 1.1303(4) 0.9018(4) 0.1864(3) 0.0279(10) Uani 1 1 d . . .
C20 C 1.1650(4) 0.9211(4) 0.1095(3) 0.0368(12) Uani 1 1 d . . .
H20A H 1.1048 0.9162 0.0487 0.044 Uiso 1 1 calc R . .
C21 C 1.2866(5) 0.9472(5) 0.1213(4) 0.0454(14) Uani 1 1 d . . .
H21A H 1.3103 0.9616 0.0689 0.054 Uiso 1 1 calc R . .
C22 C 1.3740(5) 0.9524(4) 0.2088(4) 0.0414(13) Uani 1 1 d . . .
H22A H 1.4565 0.9675 0.2158 0.050 Uiso 1 1 calc R . .
C23 C 1.3414(4) 0.9358(4) 0.2862(4) 0.0388(12) Uani 1 1 d . . .
H23A H 1.4021 0.9408 0.3467 0.047 Uiso 1 1 calc R . .
C24 C 1.2209(4) 0.9120(4) 0.2757(3) 0.0330(11) Uani 1 1 d . . .
H24A H 1.1997 0.9026 0.3296 0.040 Uiso 1 1 calc R . .
C25 C 0.8860(4) 0.8046(4) 0.0804(3) 0.0291(10) Uani 1 1 d . . .
C26 C 0.7818(4) 0.8233(4) 0.0579(3) 0.0349(11) Uani 1 1 d . . .
H26A H 0.7852 0.8811 0.1030 0.042 Uiso 1 1 calc R . .
C27 C 0.6735(5) 0.7575(5) -0.0301(4) 0.0414(12) Uani 1 1 d . . .
H27A H 0.6037 0.7722 -0.0462 0.050 Uiso 1 1 calc R . .
C28 C 0.6659(5) 0.6704(4) -0.0951(3) 0.0393(13) Uani 1 1 d . . .
H28A H 0.5909 0.6252 -0.1552 0.047 Uiso 1 1 calc R . .
C29 C 0.7670(4) 0.6495(4) -0.0723(3) 0.0366(12) Uani 1 1 d . . .
H29A H 0.7612 0.5889 -0.1164 0.044 Uiso 1 1 calc R . .
C30 C 0.8772(4) 0.7160(4) 0.0145(3) 0.0330(11) Uani 1 1 d . . .
H30A H 0.9471 0.7015 0.0294 0.040 Uiso 1 1 calc R . .
C70 C 0.7518(4) 0.6294(4) 0.2277(3) 0.0287(10) Uani 1 1 d . . .
H70A H 0.7666 0.7048 0.2074 0.034 Uiso 1 1 calc R . .
C71 C 0.8844(4) 0.6453(5) 0.2896(4) 0.0366(11) Uani 1 1 d . . .
H71A H 0.9283 0.7098 0.3501 0.055 Uiso 1 1 calc R . .
H71B H 0.9366 0.6664 0.2527 0.055 Uiso 1 1 calc R . .
H71C H 0.8729 0.5698 0.3054 0.055 Uiso 1 1 calc R . .
C72 C 0.6792(5) 0.5245(4) 0.1345(3) 0.0388(12) Uani 1 1 d . . .
H72A H 0.5973 0.5185 0.0933 0.058 Uiso 1 1 calc R . .
H72B H 0.6618 0.4490 0.1524 0.058 Uiso 1 1 calc R . .
H72C H 0.7322 0.5392 0.0985 0.058 Uiso 1 1 calc R . .
C110 C 0.4951(4) 0.7439(4) 0.3675(3) 0.0291(10) Uani 1 1 d . . .
H11A H 0.4982 0.7924 0.3192 0.035 Uiso 1 1 calc R . .
C111 C 0.5824(5) 0.8317(4) 0.4700(3) 0.0386(12) Uani 1 1 d . . .
H11B H 0.6712 0.8780 0.4771 0.058 Uiso 1 1 calc R . .
H11C H 0.5802 0.7864 0.5189 0.058 Uiso 1 1 calc R . .
H11D H 0.5518 0.8869 0.4796 0.058 Uiso 1 1 calc R . .
C112 C 0.3554(5) 0.6740(5) 0.3541(4) 0.0384(12) Uani 1 1 d . . .
H11E H 0.3249 0.7302 0.3601 0.058 Uiso 1 1 calc R . .
H11F H 0.3509 0.6310 0.4043 0.058 Uiso 1 1 calc R . .
H11G H 0.3009 0.6158 0.2892 0.058 Uiso 1 1 calc R . .
C130 C 0.7240(4) 1.1823(4) 0.3808(3) 0.0295(10) Uani 1 1 d . . .
H13A H 0.6679 1.1001 0.3335 0.035 Uiso 1 1 calc R . .
C141 C 0.6420(5) 1.2407(4) 0.3707(4) 0.0373(12) Uani 1 1 d . . .
H14B H 0.6118 1.2493 0.3044 0.056 Uiso 1 1 calc R . .
H14C H 0.6940 1.3203 0.4181 0.056 Uiso 1 1 calc R . .
H14D H 0.5675 1.1899 0.3830 0.056 Uiso 1 1 calc R . .
C142 C 0.7711(5) 1.1669(4) 0.4844(3) 0.0359(11) Uani 1 1 d . . .
H14E H 0.8184 1.1238 0.4888 0.054 Uiso 1 1 calc R . .
H14F H 0.6966 1.1206 0.4982 0.054 Uiso 1 1 calc R . .
H14G H 0.8284 1.2464 0.5323 0.054 Uiso 1 1 calc R . .
C170 C 1.0465(4) 1.1845(4) 0.2587(3) 0.0310(11) Uani 1 1 d . . .
H17A H 1.0125 1.1031 0.2707 0.037 Uiso 1 1 calc R . .
C171 C 0.9926(5) 1.1640(5) 0.1486(3) 0.0378(12) Uani 1 1 d . . .
H17B H 0.8982 1.1141 0.1196 0.057 Uiso 1 1 calc R . .
H17C H 1.0275 1.1230 0.1216 0.057 Uiso 1 1 calc R . .
H17D H 1.0173 1.2418 0.1337 0.057 Uiso 1 1 calc R . .
C172 C 1.1940(5) 1.2448(5) 0.3046(4) 0.0423(13) Uani 1 1 d . . .
H17E H 1.2272 1.2615 0.3758 0.063 Uiso 1 1 calc R . .
H17F H 1.2307 1.3206 0.2873 0.063 Uiso 1 1 calc R . .
H17G H 1.2185 1.1910 0.2799 0.063 Uiso 1 1 calc R . .
C201 C 1.0165(6) 0.5033(6) 0.0951(4) 0.0544(15) Uani 1 1 d . . .
H201 H 1.0272 0.5052 0.1604 0.065 Uiso 1 1 calc R . .
C202 C 1.1070(5) 0.5962(6) 0.0762(4) 0.0531(15) Uani 1 1 d . . .
H202 H 1.1806 0.6621 0.1287 0.064 Uiso 1 1 calc R . .
C203 C 1.0910(6) 0.5932(6) -0.0175(5) 0.0558(15) Uani 1 1 d . . .
H203 H 1.1534 0.6574 -0.0301 0.067 Uiso 1 1 calc R . .
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'
Sr Sr -0.3528 1.8200 '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 Sr1 O1 75.94(13) . 2_776 ?
O1 Sr1 O2 118.48(12) . . ?
O1 Sr1 O2 110.72(11) 2_776 . ?
O1 Sr1 N1 100.94(11) . . ?
O1 Sr1 N1 146.76(12) 2_776 . ?
O2 Sr1 N1 99.92(10) . . ?
O1 Sr1 N2 145.09(12) . . ?
O1 Sr1 N2 90.63(11) 2_776 . ?
O2 Sr1 N2 96.38(10) . . ?
N1 Sr1 N2 72.99(11) . . ?
O1 Sr1 C6 78.70(11) . . ?
O1 Sr1 C6 144.35(11) 2_776 . ?
O2 Sr1 C6 103.25(10) . . ?
N1 Sr1 C6 23.85(11) . . ?
N2 Sr1 C6 96.17(11) . . ?
O1 Sr1 Sr1 38.25(8) . 2_776 ?
O1 Sr1 Sr1 37.69(8) 2_776 2_776 ?
O2 Sr1 Sr1 121.75(7) . 2_776 ?
N1 Sr1 Sr1 130.80(8) . 2_776 ?
N2 Sr1 Sr1 121.59(7) . 2_776 ?
C6 Sr1 Sr1 113.27(7) . 2_776 ?
C4 N1 C6 119.6(3) . . ?
C4 N1 Sr1 129.5(3) . . ?
C6 N1 Sr1 109.7(2) . . ?
C1 N2 C12 117.3(4) . . ?
C1 N2 Sr1 129.0(3) . . ?
C12 N2 Sr1 113.6(2) . . ?
Sr1 O1 Sr1 104.06(13) . 2_776 ?
C18 O2 Sr1 164.9(3) . . ?
N2 C1 C3 125.2(4) . . ?
N2 C1 C2 120.1(4) . . ?
C3 C1 C2 114.7(4) . . ?
C4 C3 C1 131.0(4) . . ?
N1 C4 C3 124.9(4) . . ?
N1 C4 C5 120.0(4) . . ?
C3 C4 C5 115.1(4) . . ?
C11 C6 C7 119.2(4) . . ?
C11 C6 N1 120.4(4) . . ?
C7 C6 N1 120.0(4) . . ?
C11 C6 Sr1 122.5(3) . . ?
C7 C6 Sr1 94.8(2) . . ?
N1 C6 Sr1 46.42(18) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C70 118.6(4) . . ?
C6 C7 C70 122.5(4) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 C10 118.9(5) . . ?
C11 C10 C9 122.0(4) . . ?
C10 C11 C6 119.3(4) . . ?
C10 C11 C110 119.3(4) . . ?
C6 C11 C110 121.4(4) . . ?
C17 C12 C13 120.4(4) . . ?
C17 C12 N2 119.7(4) . . ?
C13 C12 N2 119.7(4) . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 C130 120.6(4) . . ?
C12 C13 C130 120.7(4) . . ?
C15 C14 C13 120.9(4) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C17 121.0(4) . . ?
C16 C17 C12 118.5(4) . . ?
C16 C17 C170 120.2(4) . . ?
C12 C17 C170 121.3(4) . . ?
O2 C18 C19 119.5(4) . . ?
O2 C18 C25 120.5(4) . . ?
C19 C18 C25 120.0(4) . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 C18 121.8(4) . . ?
C24 C19 C18 119.1(4) . . ?
C21 C20 C19 120.2(5) . . ?
C22 C21 C20 120.3(5) . . ?
C21 C22 C23 119.9(5) . . ?
C24 C23 C22 120.2(5) . . ?
C23 C24 C19 120.3(4) . . ?
C26 C25 C30 119.2(4) . . ?
C26 C25 C18 119.3(4) . . ?
C30 C25 C18 121.4(4) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 C28 120.5(5) . . ?
C29 C28 C27 119.9(4) . . ?
C28 C29 C30 120.5(5) . . ?
C29 C30 C25 120.1(5) . . ?
C7 C70 C71 111.8(4) . . ?
C7 C70 C72 111.5(3) . . ?
C71 C70 C72 110.0(4) . . ?
C11 C110 C112 113.1(4) . . ?
C11 C110 C111 109.9(4) . . ?
C112 C110 C111 110.1(4) . . ?
C13 C130 C141 113.9(4) . . ?
C13 C130 C142 109.3(4) . . ?
C141 C130 C142 110.1(4) . . ?
C171 C170 C17 111.2(4) . . ?
C171 C170 C172 110.8(4) . . ?
C17 C170 C172 113.8(4) . . ?
C202 C201 C203 119.5(5) . 2_765 ?
C203 C202 C201 120.0(5) . . ?
C202 C203 C201 120.5(6) . 2_765 ?
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
Sr1 O1 2.351(3) . ?
Sr1 O1 2.381(3) 2_776 ?
Sr1 O2 2.531(3) . ?
Sr1 N1 2.565(3) . ?
Sr1 N2 2.601(4) . ?
Sr1 C6 3.332(4) . ?
Sr1 Sr1 3.7306(9) 2_776 ?
N1 C4 1.322(5) . ?
N1 C6 1.431(6) . ?
N2 C1 1.319(5) . ?
N2 C12 1.435(5) . ?
O1 Sr1 2.381(3) 2_776 ?
O2 C18 1.229(5) . ?
C1 C3 1.420(6) . ?
C1 C2 1.520(6) . ?
C3 C4 1.409(6) . ?
C4 C5 1.518(6) . ?
C6 C11 1.416(6) . ?
C6 C7 1.418(6) . ?
C7 C8 1.397(6) . ?
C7 C70 1.518(6) . ?
C8 C9 1.379(7) . ?
C9 C10 1.387(7) . ?
C10 C11 1.382(7) . ?
C11 C110 1.521(6) . ?
C12 C17 1.403(6) . ?
C12 C13 1.412(6) . ?
C13 C14 1.394(6) . ?
C13 C130 1.520(6) . ?
C14 C15 1.381(7) . ?
C15 C16 1.376(7) . ?
C16 C17 1.400(6) . ?
C17 C170 1.522(6) . ?
C18 C19 1.485(6) . ?
C18 C25 1.486(6) . ?
C19 C20 1.393(6) . ?
C19 C24 1.393(6) . ?
C20 C21 1.380(7) . ?
C21 C22 1.379(8) . ?
C22 C23 1.381(7) . ?
C23 C24 1.380(7) . ?
C25 C26 1.394(7) . ?
C25 C30 1.401(6) . ?
C26 C27 1.383(7) . ?
C27 C28 1.385(7) . ?
C28 C29 1.375(7) . ?
C29 C30 1.382(6) . ?
C70 C71 1.534(6) . ?
C70 C72 1.539(6) . ?
C110 C112 1.527(6) . ?
C110 C111 1.530(6) . ?
C130 C141 1.521(7) . ?
C130 C142 1.540(6) . ?
C170 C171 1.520(6) . ?
C170 C172 1.531(6) . ?
C201 C202 1.380(9) . ?
C201 C203 1.395(8) 2_765 ?
C202 C203 1.361(8) . ?
C203 C201 1.395(8) 2_765 ?
