#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/58/2105870.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105870
loop_
_publ_author_name
'Rood, Jeffrey A.'
'Huttenstine, Ashley L.'
'Schmidt, Zachery A.'
'White, Michael R.'
'Oliver, Allen G.'
_publ_section_title
;
 Linear alkaline earth metal phosphinate coordination polymers: synthesis
 and structural characterization
;
_journal_coeditor_code           RY5058
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              602
_journal_page_last               607
_journal_paper_doi               10.1107/S2052520614004247
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C78 H74 Mg3 N2 O14 P6, 2(C3 H7 N O)'
_chemical_formula_sum            'C84 H88 Mg3 N4 O16 P6'
_chemical_formula_weight         1668.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.175(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7538(5)
_cell_length_b                   22.3294(9)
_cell_length_c                   15.0157(6)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.2995
_cell_measurement_theta_min      2.2952
_cell_volume                     4163.7(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)/enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 - ApexII CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57065
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Blessing, R.H. (1995) Acta Cryst. A51, 33-38.
Sheldrick, G.M. (2004) SADABS, University of G\:ottingen, Germany
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0358
_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)+(0.0431P)²+2.5214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6996
_reflns_number_total             8517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5058sup1.cif
_cod_data_source_block           jre01_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2105870
_cod_database_fobs_code          2105870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mg Mg1 0.99869(4) -0.00794(2) 0.16290(4) 0.01457(12) Uani d . 1 1
Mg Mg2 1.0000 0.0000 0.5000 0.01783(17) Uani d S 1 2
O O1 1.09739(10) 0.02028(6) 0.41398(8) 0.0225(3) Uani d . 1 1
O O2 1.13107(9) 0.00336(5) 0.25361(8) 0.0197(3) Uani d . 1 1
O O3 0.88239(10) -0.02296(6) 0.39026(9) 0.0283(3) Uani d . 1 1
O O4 0.88641(10) -0.03338(6) 0.22003(8) 0.0246(3) Uani d . 1 1
O O5 0.95821(10) 0.06232(5) 0.08776(8) 0.0218(3) Uani d . 1 1
O O6 0.97650(10) 0.06932(5) -0.07971(8) 0.0212(3) Uani d . 1 1
O O7 0.94997(11) 0.09176(6) 0.49545(9) 0.0286(3) Uani d . 1 1
P P1 0.94361(3) 0.097757(19) 0.00052(3) 0.01614(10) Uani d . 1 1
P P2 1.17315(3) 0.023039(19) 0.35201(3) 0.01561(10) Uani d . 1 1
P P3 0.82370(4) -0.03419(2) 0.29418(3) 0.02022(11) Uani d . 1 1
N N1 0.95680(15) 0.17377(8) 0.58609(14) 0.0381(4) Uani d . 1 1
C C1 1.01919(14) 0.16639(8) 0.02643(13) 0.0223(4) Uani d . 1 1
C C2 1.04539(17) 0.18888(9) 0.11533(16) 0.0350(5) Uani d . 1 1
H H2 1.0237 0.1679 0.1632 0.042 Uiso calc R 1 1
C C3 1.10332(19) 0.24203(11) 0.1342(2) 0.0510(7) Uani d . 1 1
H H3 1.1212 0.2571 0.1949 0.061 Uiso calc R 1 1
C C4 1.13479(19) 0.27277(10) 0.0655(2) 0.0535(8) Uani d . 1 1
H H4 1.1735 0.3093 0.0787 0.064 Uiso calc R 1 1
C C5 1.11031(19) 0.25081(11) -0.0225(2) 0.0514(7) Uani d . 1 1
H H5 1.1326 0.2721 -0.0698 0.062 Uiso calc R 1 1
C C6 1.05285(17) 0.19741(9) -0.04236(16) 0.0359(5) Uani d . 1 1
H H6 1.0367 0.1822 -0.1031 0.043 Uiso calc R 1 1
C C7 0.80305(13) 0.11749(7) -0.03526(12) 0.0169(3) Uani d . 1 1
C C8 0.75298(14) 0.12187(8) -0.12785(12) 0.0209(4) Uani d . 1 1
H H8 0.7935 0.1152 -0.1727 0.025 Uiso calc R 1 1
C C9 0.64410(15) 0.13586(8) -0.15485(13) 0.0245(4) Uani d . 1 1
H H9 0.6107 0.1392 -0.2180 0.029 Uiso calc R 1 1
C C10 0.58410(15) 0.14499(8) -0.08968(14) 0.0249(4) Uani d . 1 1
H H10 0.5097 0.1544 -0.1082 0.030 Uiso calc R 1 1
C C11 0.63287(15) 0.14033(8) 0.00225(14) 0.0269(4) Uani d . 1 1
H H11 0.5917 0.1464 0.0468 0.032 Uiso calc R 1 1
C C12 0.74190(15) 0.12677(8) 0.02984(13) 0.0229(4) Uani d . 1 1
H H12 0.7749 0.1238 0.0931 0.028 Uiso calc R 1 1
C C13 1.22130(14) 0.09937(8) 0.35160(12) 0.0202(4) Uani d . 1 1
C C14 1.1696(2) 0.14429(10) 0.38895(19) 0.0471(6) Uani d . 1 1
H H14 1.1083 0.1350 0.4123 0.056 Uiso calc R 1 1
C C15 1.2073(3) 0.20293(10) 0.3923(2) 0.0680(10) Uani d . 1 1
H H15 1.1710 0.2335 0.4176 0.082 Uiso calc R 1 1
C C16 1.2963(2) 0.21716(10) 0.35961(18) 0.0473(6) Uani d . 1 1
H H16 1.3216 0.2573 0.3624 0.057 Uiso calc R 1 1
C C17 1.34815(17) 0.17336(9) 0.32300(14) 0.0309(4) Uani d . 1 1
H H17 1.4098 0.1830 0.3003 0.037 Uiso calc R 1 1
C C18 1.31117(15) 0.11474(8) 0.31882(13) 0.0243(4) Uani d . 1 1
H H18 1.3479 0.0846 0.2931 0.029 Uiso calc R 1 1
C C19 1.29135(13) -0.02099(7) 0.39901(11) 0.0159(3) Uani d . 1 1
C C20 1.31658(14) -0.03485(8) 0.49216(12) 0.0200(4) Uani d . 1 1
H H20 1.2694 -0.0229 0.5295 0.024 Uiso calc R 1 1
C C21 1.41057(15) -0.06608(8) 0.53055(12) 0.0233(4) Uani d . 1 1
H H21 1.4271 -0.0756 0.5939 0.028 Uiso calc R 1 1
C C22 1.48013(14) -0.08324(8) 0.47623(13) 0.0227(4) Uani d . 1 1
H H22 1.5447 -0.1041 0.5026 0.027 Uiso calc R 1 1
C C23 1.45542(14) -0.06998(8) 0.38358(12) 0.0218(4) Uani d . 1 1
H H23 1.5030 -0.0818 0.3465 0.026 Uiso calc R 1 1
C C24 1.36133(14) -0.03940(7) 0.34483(12) 0.0186(3) Uani d . 1 1
H H24 1.3443 -0.0309 0.2812 0.022 Uiso calc R 1 1
C C25 0.71970(14) 0.02247(8) 0.26557(11) 0.0211(4) Uani d . 1 1
C C26 0.61237(15) 0.01006(9) 0.22486(12) 0.0241(4) Uani d . 1 1
H H26 0.5896 -0.0302 0.2127 0.029 Uiso calc R 1 1
C C27 0.53852(16) 0.05658(10) 0.20208(13) 0.0317(5) Uani d . 1 1
H H27 0.4654 0.0479 0.1744 0.038 Uiso calc R 1 1
C C28 0.57063(18) 0.11505(10) 0.21929(14) 0.0360(5) Uani d . 1 1
H H28 0.5201 0.1466 0.2023 0.043 Uiso calc R 1 1
C C29 0.67656(19) 0.12803(10) 0.26134(14) 0.0355(5) Uani d . 1 1
H H29 0.6984 0.1684 0.2738 0.043 Uiso calc R 1 1
C C30 0.75092(17) 0.08200(9) 0.28527(13) 0.0292(4) Uani d . 1 1
H H30 0.8232 0.0910 0.3151 0.035 Uiso calc R 1 1
C C31 0.75918(14) -0.10653(9) 0.28811(13) 0.0249(4) Uani d . 1 1
C C32 0.74700(16) -0.14253(9) 0.21063(14) 0.0314(4) Uani d . 1 1
H H32 0.7719 -0.1286 0.1593 0.038 Uiso calc R 1 1
C C33 0.69879(18) -0.19871(10) 0.20749(18) 0.0419(6) Uani d . 1 1
H H33 0.6909 -0.2229 0.1543 0.050 Uiso calc R 1 1
C C34 0.66265(19) -0.21911(11) 0.2816(2) 0.0490(7) Uani d . 1 1
H H34 0.6297 -0.2574 0.2794 0.059 Uiso calc R 1 1
C C35 0.6741(2) -0.18437(11) 0.3587(2) 0.0510(7) Uani d . 1 1
H H35 0.6486 -0.1988 0.4095 0.061 Uiso calc R 1 1
C C36 0.72264(18) -0.12813(10) 0.36308(17) 0.0384(5) Uani d . 1 1
H H36 0.7309 -0.1045 0.4169 0.046 Uiso calc R 1 1
C C37 0.94214(16) 0.11632(9) 0.56687(14) 0.0278(4) Uani d . 1 1
H H37 0.9238 0.0916 0.6125 0.033 Uiso calc R 1 1
C C38 0.9992(4) 0.21335(12) 0.5266(3) 0.1033(16) Uani d . 1 1
H H38A 1.0781 0.2132 0.5445 0.155 Uiso calc R 1 1
H H38B 0.9727 0.2541 0.5318 0.155 Uiso calc R 1 1
H H38C 0.9757 0.1996 0.4632 0.155 Uiso calc R 1 1
C C39 0.9491(2) 0.19871(11) 0.67293(19) 0.0534(7) Uani d . 1 1
H H39A 0.9268 0.1674 0.7105 0.080 Uiso calc R 1 1
H H39B 0.8958 0.2311 0.6629 0.080 Uiso calc R 1 1
H H39C 1.0194 0.2146 0.7045 0.080 Uiso calc R 1 1
O O1S 0.87614(12) 0.33669(6) 0.51849(12) 0.0409(4) Uani d . 1 1
N N1S 0.79771(11) 0.42513(7) 0.54072(10) 0.0203(3) Uani d . 1 1
C C1S 0.81493(14) 0.36639(8) 0.55259(13) 0.0250(4) Uani d . 1 1
H H1S 0.7764 0.3460 0.5906 0.030 Uiso calc R 1 1
C C2S 0.72425(15) 0.45667(8) 0.58514(13) 0.0255(4) Uani d . 1 1
H H2S1 0.6946 0.4286 0.6232 0.038 Uiso calc R 1 1
H H2S2 0.6655 0.4740 0.5386 0.038 Uiso calc R 1 1
H H2S3 0.7631 0.4887 0.6236 0.038 Uiso calc R 1 1
C C3S 0.85001(17) 0.46022(9) 0.48178(14) 0.0307(4) Uani d . 1 1
H H3S1 0.9000 0.4347 0.4582 0.046 Uiso calc R 1 1
H H3S2 0.8898 0.4933 0.5168 0.046 Uiso calc R 1 1
H H3S3 0.7955 0.4763 0.4306 0.046 Uiso calc R 1 1
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Mg1 O6 . 3_755 109.21(6)
O4 Mg1 O2 . . 110.24(6)
O6 Mg1 O2 3_755 . 107.69(6)
O4 Mg1 O5 . . 112.01(6)
O6 Mg1 O5 3_755 . 105.08(6)
O2 Mg1 O5 . . 112.36(6)
O3 Mg2 O3 3_756 . 180.0
O3 Mg2 O1 3_756 3_756 89.19(5)
O3 Mg2 O1 . 3_756 90.81(5)
O3 Mg2 O1 3_756 . 90.81(5)
O3 Mg2 O1 . . 89.19(5)
O1 Mg2 O1 3_756 . 180.0
O3 Mg2 O7 3_756 . 86.78(5)
O3 Mg2 O7 . . 93.22(5)
O1 Mg2 O7 3_756 . 90.72(5)
O1 Mg2 O7 . . 89.28(5)
O3 Mg2 O7 3_756 3_756 93.22(5)
O3 Mg2 O7 . 3_756 86.78(5)
O1 Mg2 O7 3_756 3_756 89.28(5)
O1 Mg2 O7 . 3_756 90.72(5)
O7 Mg2 O7 . 3_756 180.0
P2 O1 Mg2 . . 169.39(9)
P2 O2 Mg1 . . 141.60(8)
P3 O3 Mg2 . . 161.36(8)
P3 O4 Mg1 . . 155.27(9)
P1 O5 Mg1 . . 153.95(8)
P1 O6 Mg1 . 3_755 159.39(8)
C37 O7 Mg2 . . 118.81(13)
O5 P1 O6 . . 118.26(7)
O5 P1 C1 . . 107.74(8)
O6 P1 C1 . . 107.37(8)
O5 P1 C7 . . 107.75(7)
O6 P1 C7 . . 107.71(8)
C1 P1 C7 . . 107.59(8)
O1 P2 O2 . . 117.45(7)
O1 P2 C19 . . 109.68(8)
O2 P2 C19 . . 107.56(7)
O1 P2 C13 . . 108.06(8)
O2 P2 C13 . . 108.30(8)
C19 P2 C13 . . 105.10(8)
O3 P3 O4 . . 118.60(7)
O3 P3 C31 . . 108.82(9)
O4 P3 C31 . . 106.56(8)
O3 P3 C25 . . 106.96(8)
O4 P3 C25 . . 107.37(8)
C31 P3 C25 . . 108.18(8)
C37 N1 C38 . . 120.9(2)
C37 N1 C39 . . 122.56(19)
C38 N1 C39 . . 115.8(2)
C2 C1 C6 . . 118.99(18)
C2 C1 P1 . . 120.81(15)
C6 C1 P1 . . 120.19(15)
C1 C2 C3 . . 120.1(2)
C4 C3 C2 . . 120.4(2)
C3 C4 C5 . . 120.1(2)
C4 C5 C6 . . 120.2(2)
C1 C6 C5 . . 120.2(2)
C8 C7 C12 . . 119.01(16)
C8 C7 P1 . . 120.79(13)
C12 C7 P1 . . 120.17(13)
C7 C8 C9 . . 120.42(16)
C10 C9 C8 . . 120.12(17)
C11 C10 C9 . . 119.87(17)
C10 C11 C12 . . 120.36(17)
C11 C12 C7 . . 120.21(17)
C14 C13 C18 . . 118.10(18)
C14 C13 P2 . . 119.09(15)
C18 C13 P2 . . 122.75(13)
C13 C14 C15 . . 120.2(2)
C16 C15 C14 . . 120.8(2)
C17 C16 C15 . . 119.6(2)
C16 C17 C18 . . 120.20(19)
C17 C18 C13 . . 121.07(18)
C20 C19 C24 . . 119.03(15)
C20 C19 P2 . . 119.60(13)
C24 C19 P2 . . 121.31(13)
C19 C20 C21 . . 120.36(16)
C22 C21 C20 . . 119.98(17)
C23 C22 C21 . . 120.05(16)
C22 C23 C24 . . 120.18(16)
C23 C24 C19 . . 120.38(16)
C26 C25 C30 . . 119.01(18)
C26 C25 P3 . . 123.90(15)
C30 C25 P3 . . 117.08(14)
C27 C26 C25 . . 120.10(19)
C28 C27 C26 . . 120.44(19)
C27 C28 C29 . . 120.13(19)
C28 C29 C30 . . 120.0(2)
C29 C30 C25 . . 120.23(19)
C32 C31 C36 . . 118.61(19)
C32 C31 P3 . . 121.40(14)
C36 C31 P3 . . 119.97(16)
C31 C32 C33 . . 120.8(2)
C34 C33 C32 . . 119.8(2)
C33 C34 C35 . . 120.3(2)
C34 C35 C36 . . 120.5(2)
C35 C36 C31 . . 119.9(2)
O7 C37 N1 . . 126.11(19)
C1S N1S C2S . . 121.30(16)
C1S N1S C3S . . 121.78(16)
C2S N1S C3S . . 116.91(15)
O1S C1S N1S . . 125.34(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mg1 O4 . 1.9155(13)
Mg1 O6 3_755 1.9286(13)
Mg1 O2 . 1.9290(13)
Mg1 O5 . 1.9327(13)
Mg2 O3 3_756 2.0252(13)
Mg2 O3 . 2.0252(13)
Mg2 O1 3_756 2.0365(11)
Mg2 O1 . 2.0365(11)
Mg2 O7 . 2.1424(13)
Mg2 O7 3_756 2.1424(13)
O1 P2 . 1.4877(12)
O2 P2 . 1.5175(12)
O3 P3 . 1.4873(13)
O4 P3 . 1.5118(12)
O5 P1 . 1.5052(13)
O6 P1 . 1.5035(12)
O6 Mg1 3_755 1.9286(13)
O7 C37 . 1.229(2)
P1 C1 . 1.8049(18)
P1 C7 . 1.8048(17)
P2 C19 . 1.8034(17)
P2 C13 . 1.8121(18)
P3 C31 . 1.8057(19)
P3 C25 . 1.8124(19)
N1 C37 . 1.319(3)
N1 C38 . 1.446(3)
N1 C39 . 1.442(3)
C1 C2 . 1.394(3)
C1 C6 . 1.391(3)
C2 C3 . 1.393(3)
C3 C4 . 1.373(4)
C4 C5 . 1.376(4)
C5 C6 . 1.396(3)
C7 C8 . 1.395(2)
C7 C12 . 1.398(2)
C8 C9 . 1.391(2)
C9 C10 . 1.388(3)
C10 C11 . 1.383(3)
C11 C12 . 1.391(3)
C13 C14 . 1.387(3)
C13 C18 . 1.390(2)
C14 C15 . 1.392(3)
C15 C16 . 1.373(4)
C16 C17 . 1.365(3)
C17 C18 . 1.388(3)
C19 C20 . 1.397(2)
C19 C24 . 1.399(2)
C20 C21 . 1.393(3)
C21 C22 . 1.389(3)
C22 C23 . 1.387(3)
C23 C24 . 1.388(2)
C25 C26 . 1.394(3)
C25 C30 . 1.400(3)
C26 C27 . 1.391(3)
C27 C28 . 1.375(3)
C28 C29 . 1.385(3)
C29 C30 . 1.389(3)
C31 C32 . 1.393(3)
C31 C36 . 1.399(3)
C32 C33 . 1.393(3)
C33 C34 . 1.375(4)
C34 C35 . 1.374(4)
C35 C36 . 1.395(3)
O1S C1S . 1.222(2)
N1S C1S . 1.335(2)
N1S C2S . 1.450(2)
N1S C3S . 1.453(2)
