#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209716.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_7209716
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible polycarboxylic acids with metal ions.
 V. polymeric frameworks of 5-(3,5-dicarboxybenzyloxy)-3-pyridine
 carboxylic acid with Cd(ii), Cu(ii), Co(ii), Mn(ii) and Ni(ii) ions;
 synthesis, structure, and magnetic properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2863
_journal_paper_doi               10.1039/c3ce27023h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C30 H36 Co3 N2 O24, 2(C4 H9 N O), 4(H2 O)'
_chemical_formula_sum            'C38 H62 Co3 N4 O30'
_chemical_formula_weight         1231.71
_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                 112.6012(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5175(2)
_cell_length_b                   17.8600(3)
_cell_length_c                   12.3435(2)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.28
_cell_volume                     2547.62(7)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. 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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22627
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+0.9433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                4429
_reflns_number_total             6039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27023h.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209716
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 0.5000 0.01320(14) Uani 1 2 d S . .
O2 O 1.16262(16) -0.03838(11) 0.50766(16) 0.0177(4) Uani 1 1 d . . .
H2A H 1.1523 -0.0220 0.4420 0.026 Uiso 1 1 d R . .
H2B H 1.1914 -0.0821 0.5209 0.026 Uiso 1 1 d R . .
O3 O 0.99822(16) 0.07750(11) 0.37195(15) 0.0175(4) Uani 1 1 d . . .
O4 O 1.14158(17) 0.04259(12) 0.31590(17) 0.0230(4) Uani 1 1 d . . .
C5 C 1.0555(2) 0.08329(15) 0.3079(2) 0.0156(5) Uani 1 1 d . . .
C6 C 1.0161(2) 0.14214(15) 0.2128(2) 0.0145(5) Uani 1 1 d . . .
C7 C 0.9184(2) 0.18521(16) 0.1973(2) 0.0161(5) Uani 1 1 d . . .
H7 H 0.8788 0.1787 0.2487 0.019 Uiso 1 1 calc R . .
C8 C 0.8782(2) 0.23790(16) 0.1068(2) 0.0155(5) Uani 1 1 d . . .
C9 C 0.9386(2) 0.24859(16) 0.0332(2) 0.0159(5) Uani 1 1 d . . .
H9 H 0.9122 0.2845 -0.0281 0.019 Uiso 1 1 calc R . .
C10 C 1.0377(2) 0.20640(15) 0.0502(2) 0.0150(5) Uani 1 1 d . . .
C11 C 1.0760(2) 0.15366(16) 0.1397(2) 0.0164(5) Uani 1 1 d . . .
H11 H 1.1436 0.1252 0.1512 0.020 Uiso 1 1 calc R . .
C12 C 0.7716(2) 0.28265(16) 0.0907(2) 0.0181(6) Uani 1 1 d . . .
O13 O 0.73383(16) 0.32823(11) 0.00439(16) 0.0190(4) Uani 1 1 d . . .
O14 O 0.72582(17) 0.27172(12) 0.16384(16) 0.0228(5) Uani 1 1 d . . .
C15 C 1.1006(2) 0.21637(16) -0.0308(2) 0.0177(6) Uani 1 1 d . . .
H15A H 1.0888 0.2675 -0.0642 0.021 Uiso 1 1 calc R . .
H15B H 1.1846 0.2077 0.0114 0.021 Uiso 1 1 calc R . .
O16 O 1.05110(16) 0.16110(12) -0.12227(16) 0.0194(4) Uani 1 1 d . . .
C17 C 1.1018(2) 0.15274(16) -0.2018(2) 0.0165(5) Uani 1 1 d . . .
C18 C 1.0506(2) 0.09924(16) -0.2879(2) 0.0163(5) Uani 1 1 d . . .
H18 H 0.9843 0.0735 -0.2875 0.020 Uiso 1 1 calc R . .
N19 N 1.09035(19) 0.08235(13) -0.37114(17) 0.0155(5) Uani 1 1 d . . .
C20 C 1.1844(2) 0.11884(16) -0.3707(2) 0.0162(5) Uani 1 1 d . . .
H20 H 1.2141 0.1066 -0.4287 0.019 Uiso 1 1 calc R . .
C21 C 1.2397(2) 0.17380(16) -0.2885(2) 0.0171(5) Uani 1 1 d . . .
C22 C 1.1966(2) 0.19260(16) -0.2027(2) 0.0165(5) Uani 1 1 d . . .
H22 H 1.2309 0.2312 -0.1473 0.020 Uiso 1 1 calc R . .
C23 C 1.3467(2) 0.21287(17) -0.2892(2) 0.0179(6) Uani 1 1 d . . .
O24 O 1.39737(17) 0.18194(12) -0.34791(17) 0.0223(4) Uani 1 1 d . . .
O25 O 1.37613(17) 0.27250(12) -0.23119(17) 0.0232(4) Uani 1 1 d . . .
Co26 Co 0.56249(3) 0.29553(2) 0.15740(3) 0.01822(13) Uani 1 1 d . . .
O27 O 0.55651(17) 0.39011(12) 0.04687(17) 0.0234(4) Uani 1 1 d . . .
H27A H 0.6115 0.3772 0.0202 0.035 Uiso 1 1 d R . .
H27B H 0.5691 0.4374 0.0743 0.036 Uiso 1 1 d R . .
O28 O 0.57802(17) 0.19632(12) 0.25733(17) 0.0219(4) Uani 1 1 d . . .
H28A H 0.6381 0.2007 0.3268 0.033 Uiso 1 1 d R . .
H28B H 0.5113 0.1985 0.2691 0.033 Uiso 1 1 d R . .
O29 O 0.63327(18) 0.35721(13) 0.31270(17) 0.0277(5) Uani 1 1 d . . .
H29A H 0.6989 0.3843 0.3343 0.042 Uiso 1 1 d R . .
H29B H 0.5835 0.3799 0.3387 0.042 Uiso 1 1 d R . .
O30 O 0.4843(2) 0.23410(13) 0.00340(18) 0.0310(5) Uani 1 1 d . . .
H30A H 0.5000 0.1856 -0.0028 0.046 Uiso 1 1 d R . .
H30B H 0.4565 0.2555 -0.0680 0.046 Uiso 1 1 d R . .
O31 O 0.8367(2) 0.06155(15) 0.8622(2) 0.0378(6) Uani 1 1 d . . .
H31A H 0.9070 0.0829 0.8944 0.057 Uiso 1 1 d R . .
H31B H 0.8344 0.0308 0.8037 0.057 Uiso 1 1 d R . .
O32 O 0.3813(2) 0.03328(16) 0.3615(2) 0.0411(6) Uani 1 1 d . . .
H32A H 0.3075 0.0488 0.3397 0.062 Uiso 1 1 d R . .
H32B H 0.4282 0.0654 0.4155 0.062 Uiso 1 1 d R . .
O33 O 0.4852(8) 0.4053(5) 0.4183(8) 0.050(3) Uiso 0.709(8) 1 d P A 1
C34 C 0.4102(4) 0.4592(3) 0.3715(4) 0.0259(11) Uiso 0.709(8) 1 d P A 1
C35 C 0.4152(6) 0.5012(4) 0.2525(6) 0.042(2) Uiso 0.709(8) 1 d P A 1
H35A H 0.4290 0.5549 0.2678 0.063 Uiso 0.709(8) 1 calc PR A 1
H35B H 0.3415 0.4938 0.1861 0.063 Uiso 0.709(8) 1 calc PR A 1
H35C H 0.4781 0.4796 0.2339 0.063 Uiso 0.709(8) 1 calc PR A 1
N36 N 0.3327(3) 0.4783(2) 0.4179(3) 0.0323(12) Uiso 0.709(8) 1 d P A 1
C37 C 0.3300(9) 0.4370(6) 0.5211(8) 0.042(3) Uiso 0.709(8) 1 d P A 1
H37A H 0.3842 0.3949 0.5391 0.063 Uiso 0.709(8) 1 calc PR A 1
H37B H 0.2516 0.4182 0.5036 0.063 Uiso 0.709(8) 1 calc PR A 1
H37C H 0.3523 0.4708 0.5888 0.063 Uiso 0.709(8) 1 calc PR A 1
C38 C 0.2584(5) 0.5433(3) 0.3803(5) 0.0373(13) Uiso 0.709(8) 1 d P A 1
H38A H 0.3056 0.5888 0.4000 0.056 Uiso 0.709(8) 1 calc PR A 1
H38B H 0.2041 0.5440 0.4202 0.056 Uiso 0.709(8) 1 calc PR A 1
H38C H 0.2150 0.5410 0.2953 0.056 Uiso 0.709(8) 1 calc PR A 1
O33' O 0.4780(10) 0.4054(6) 0.4109(10) 0.000(2) Uiso 0.291(8) 1 d P A 2
C34' C 0.4052(10) 0.4455(7) 0.4195(11) 0.029(3) Uiso 0.291(8) 1 d P A 2
C35' C 0.3408(16) 0.4436(11) 0.5091(16) 0.029(5) Uiso 0.291(8) 1 d P A 2
H35D H 0.3617 0.3976 0.5558 0.044 Uiso 0.291(8) 1 calc PR A 2
H35E H 0.2569 0.4449 0.4650 0.044 Uiso 0.291(8) 1 calc PR A 2
H35F H 0.3643 0.4871 0.5612 0.044 Uiso 0.291(8) 1 calc PR A 2
N36' N 0.3668(10) 0.4996(7) 0.3346(10) 0.041(3) Uiso 0.291(8) 1 d P A 2
C37' C 0.4024(9) 0.5055(6) 0.2728(9) 0.007(2) Uiso 0.291(8) 1 d P A 2
H37D H 0.4366 0.4578 0.2634 0.011 Uiso 0.291(8) 1 calc PR A 2
H37E H 0.4626 0.5441 0.2983 0.011 Uiso 0.291(8) 1 calc PR A 2
H37F H 0.3421 0.5202 0.1977 0.011 Uiso 0.291(8) 1 calc PR A 2
C38' C 0.2800(10) 0.5562(7) 0.3366(10) 0.027(3) Uiso 0.291(8) 1 d P A 2
H38D H 0.2773 0.5973 0.2830 0.040 Uiso 0.291(8) 1 calc PR A 2
H38E H 0.3021 0.5758 0.4164 0.040 Uiso 0.291(8) 1 calc PR A 2
H38F H 0.2036 0.5326 0.3116 0.040 Uiso 0.291(8) 1 calc PR A 2
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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O3 180.00(8) . 3_756
O3 Co1 O2 88.79(7) . .
O3 Co1 O2 91.21(7) 3_756 .
O3 Co1 O2 91.21(7) . 3_756
O3 Co1 O2 88.79(7) 3_756 3_756
O2 Co1 O2 180.0 . 3_756
O3 Co1 N19 92.52(8) . 3_755
O3 Co1 N19 87.48(8) 3_756 3_755
O2 Co1 N19 92.01(8) . 3_755
O2 Co1 N19 87.99(8) 3_756 3_755
O3 Co1 N19 87.48(8) . 1_556
O3 Co1 N19 92.52(8) 3_756 1_556
O2 Co1 N19 87.99(8) . 1_556
O2 Co1 N19 92.01(8) 3_756 1_556
N19 Co1 N19 179.999(1) 3_755 1_556
Co1 O2 H2A 93.3 . .
Co1 O2 H2B 129.5 . .
H2A O2 H2B 114.2 . .
C5 O3 Co1 133.21(18) . .
O3 C5 O4 125.0(2) . .
O3 C5 C6 116.8(2) . .
O4 C5 C6 118.2(2) . .
C11 C6 C7 119.5(2) . .
C11 C6 C5 120.7(2) . .
C7 C6 C5 119.8(2) . .
C6 C7 C8 120.5(2) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C9 119.5(2) . .
C7 C8 C12 119.5(2) . .
C9 C8 C12 121.0(2) . .
C10 C9 C8 119.9(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 120.0(2) . .
C11 C10 C15 120.1(2) . .
C9 C10 C15 119.9(2) . .
C10 C11 C6 120.6(2) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
O14 C12 O13 125.0(3) . .
O14 C12 C8 116.7(2) . .
O13 C12 C8 118.3(2) . .
C12 O14 Co26 131.29(18) . .
O16 C15 C10 105.1(2) . .
O16 C15 H15A 110.7 . .
C10 C15 H15A 110.7 . .
O16 C15 H15B 110.7 . .
C10 C15 H15B 110.7 . .
H15A C15 H15B 108.8 . .
C17 O16 C15 117.2(2) . .
O16 C17 C22 125.8(2) . .
O16 C17 C18 114.7(2) . .
C22 C17 C18 119.5(2) . .
N19 C18 C17 122.9(2) . .
N19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C18 N19 C20 118.1(2) . .
C18 N19 Co1 118.63(18) . 1_554
C20 N19 Co1 123.22(17) . 1_554
N19 C20 C21 122.4(2) . .
N19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C20 C21 C22 119.4(2) . .
C20 C21 C23 121.1(2) . .
C22 C21 C23 119.5(2) . .
C17 C22 C21 117.5(2) . .
C17 C22 H22 121.2 . .
C21 C22 H22 121.2 . .
O25 C23 O24 126.7(3) . .
O25 C23 C21 117.0(2) . .
O24 C23 C21 116.3(2) . .
C23 O24 Co26 127.64(19) . 4_665
O14 Co26 O24 179.14(8) . 4_466
O14 Co26 O30 92.17(9) . .
O24 Co26 O30 87.72(9) 4_466 .
O14 Co26 O29 90.51(8) . .
O24 Co26 O29 89.59(8) 4_466 .
O30 Co26 O29 177.24(9) . .
O14 Co26 O28 86.41(8) . .
O24 Co26 O28 92.74(8) 4_466 .
O30 Co26 O28 89.80(8) . .
O29 Co26 O28 89.72(8) . .
O14 Co26 O27 88.78(8) . .
O24 Co26 O27 92.07(8) 4_466 .
O30 Co26 O27 86.87(8) . .
O29 Co26 O27 93.84(8) . .
O28 Co26 O27 174.04(8) . .
Co26 O27 H27A 100.7 . .
Co26 O27 H27B 122.6 . .
H27A O27 H27B 109.2 . .
Co26 O28 H28A 109.7 . .
Co26 O28 H28B 100.0 . .
H28A O28 H28B 109.2 . .
Co26 O29 H29A 124.8 . .
Co26 O29 H29B 117.3 . .
H29A O29 H29B 109.2 . .
Co26 O30 H30A 123.0 . .
Co26 O30 H30B 122.6 . .
H30A O30 H30B 109.9 . .
H31A O31 H31B 109.7 . .
H32A O32 H32B 109.0 . .
O33 C34 N36 120.5(6) . .
O33 C34 C35 117.1(6) . .
N36 C34 C35 122.5(5) . .
C34 N36 C38 123.1(4) . .
C34 N36 C37 119.9(5) . .
C38 N36 C37 116.7(5) . .
O33' C34' N36' 114.2(13) . .
O33' C34' C35' 130.8(13) . .
N36' C34' C35' 115.0(11) . .
C34' C35' H35D 109.5 . .
C34' C35' H35E 109.3 . .
H35D C35' H35E 109.5 . .
C34' C35' H35F 109.6 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
C37' N36' C34' 121.1(13) . .
C37' N36' C38' 118.1(12) . .
C34' N36' C38' 120.6(11) . .
N36' C37' H37D 109.5 . .
N36' C37' H37E 109.5 . .
H37D C37' H37E 109.5 . .
N36' C37' H37F 109.5 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
N36' C38' H38D 109.4 . .
N36' C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
N36' C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0946(18) .
Co1 O3 2.0947(18) 3_756
Co1 O2 2.1152(18) .
Co1 O2 2.1152(18) 3_756
Co1 N19 2.142(2) 3_755
Co1 N19 2.142(2) 1_556
O2 H2A 0.8239 .
O2 H2B 0.8494 .
O3 C5 1.260(3) .
O4 C5 1.272(3) .
C5 C6 1.510(4) .
C6 C11 1.391(4) .
C6 C7 1.394(4) .
C7 C8 1.398(4) .
C7 H7 0.9500 .
C8 C9 1.400(4) .
C8 C12 1.502(4) .
C9 C10 1.397(4) .
C9 H9 0.9500 .
C10 C11 1.390(4) .
C10 C15 1.502(4) .
C11 H11 0.9500 .
C12 O14 1.257(3) .
C12 O13 1.278(3) .
O14 Co26 2.060(2) .
C15 O16 1.448(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
O16 C17 1.367(3) .
C17 C22 1.387(4) .
C17 C18 1.389(4) .
C18 N19 1.338(3) .
C18 H18 0.9500 .
N19 C20 1.343(4) .
N19 Co1 2.142(2) 1_554
C20 C21 1.390(4) .
C20 H20 0.9500 .
C21 C22 1.402(4) .
C21 C23 1.512(4) .
C22 H22 0.9500 .
C23 O25 1.257(4) .
C23 O24 1.260(3) .
O24 Co26 2.082(2) 4_665
Co26 O24 2.082(2) 4_466
Co26 O30 2.085(2) .
Co26 O29 2.090(2) .
Co26 O28 2.125(2) .
Co26 O27 2.154(2) .
O27 H27A 0.9000 .
O27 H27B 0.9005 .
O28 H28A 0.9004 .
O28 H28B 0.9020 .
O29 H29A 0.9017 .
O29 H29B 0.8995 .
O30 H30A 0.8987 .
O30 H30B 0.8985 .
O31 H31A 0.8994 .
O31 H31B 0.8988 .
O32 H32A 0.9014 .
O32 H32B 0.9030 .
O33 C34 1.314(10) .
C34 N36 1.347(6) .
C34 C35 1.672(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
N36 C38 1.448(7) .
N36 C37 1.484(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O33' C34' 1.195(18) .
C34' N36' 1.370(18) .
C34' C35' 1.60(2) .
C35' H35D 0.9800 .
C35' H35E 0.9800 .
C35' H35F 0.9800 .
N36' C37' 1.026(15) .
N36' C38' 1.491(16) .
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O4 0.82 1.90 2.699(3) 163 .
O2 H2B O13 0.85 1.94 2.743(3) 158 2_745
O27 H27A O13 0.90 1.84 2.705(3) 161 .
O27 H27B O32 0.90 1.89 2.783(3) 172 2_655
O28 H28A O13 0.90 2.12 2.954(3) 154 4_566
O28 H28B O25 0.90 1.77 2.644(3) 163 4_466
O29 H29A O31 0.90 1.89 2.787(3) 173 4_565
O29 H29B O33 0.90 1.90 2.781(10) 165 .
O30 H30A O33 0.90 1.86 2.703(10) 155 4_565
O30 H30B O25 0.90 1.90 2.770(3) 163 1_455
O31 H31A O16 0.90 2.35 3.163(3) 150 1_556
O31 H31B O4 0.90 2.08 2.971(3) 170 3_756
O32 H32A O4 0.90 1.99 2.837(3) 157 1_455
O32 H32B O27 0.90 1.96 2.839(3) 164 4_566
