#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320573.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_4320573
loop_
_publ_author_name
'Jun Tao'
'Jian-Xin Shi'
'Ming-Liang Tong'
'Xiao-Xia Zhang'
'Xiao-Ming Chen'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Zhongshan University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       '86 20 84113986'
_publ_section_title
;
 A New Inorganic-Organic Photoluminescent Material Constructed with
 Helical [Zn3(μ3-OH)(μ2-OH)] Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6328
_journal_page_last               6330
_journal_paper_doi               10.1021/ic010472u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C33 H23 N O12.5 Zn3'
_chemical_formula_weight         829.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.78
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.419(14)
_cell_length_b                   9.572(3)
_cell_length_c                   24.162(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     6572(5)
_computing_cell_refinement       'SHELXTL-plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXL-97  (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.457
_diffrn_measured_fraction_theta_max 0.457
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5764
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.5343
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²+4.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                3738
_reflns_number_total             5639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010472u.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+4.3563P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+4.3563P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C33 H23 N O12.50 Zn3'
_cod_database_code               4320573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.316561(19) 0.70560(7) 0.22002(2) 0.03445(18) Uani 1 d . . .
Zn2 Zn 0.254755(19) 0.76370(6) 0.10795(2) 0.03160(17) Uani 1 d . . .
Zn3 Zn 0.256466(19) 1.00168(7) 0.20490(3) 0.03630(18) Uani 1 d . . .
N1 N 0.24527(14) 0.5663(4) 0.07751(17) 0.0336(10) Uani 1 d . . .
O1 O 0.25669(10) 0.7903(3) 0.18910(13) 0.0309(8) Uani 1 d . . .
H1A H 0.2329 0.7520 0.2037 0.080 Uiso 1 d R . .
O2 O 0.29909(12) 0.5373(4) 0.25402(15) 0.0453(10) Uani 1 d . . .
H2A H 0.3136 0.4651 0.2430 0.080 Uiso 1 d R . .
O3 O 0.34922(12) 0.6715(4) 0.14917(15) 0.0478(10) Uani 1 d . . .
O4 O 0.31921(11) 0.8086(4) 0.08179(14) 0.0374(9) Uani 1 d . . .
O5 O 0.53555(12) 0.7920(5) 0.01478(17) 0.0661(14) Uani 1 d . . .
O6 O 0.72225(13) 0.5442(4) 0.12568(16) 0.0476(10) Uani 1 d . . .
O7 O 0.70121(12) 0.3629(4) 0.07363(15) 0.0411(9) Uani 1 d . . .
O8 O 0.31419(12) 1.0713(4) 0.17313(15) 0.0475(10) Uani 1 d . . .
O9 O 0.30729(14) 1.2624(4) 0.22418(19) 0.0627(13) Uani 1 d . . .
O10 O 0.51737(13) 1.3053(5) 0.1315(2) 0.0705(14) Uani 1 d . . .
O11 O 0.69892(13) 0.9670(5) 0.21486(16) 0.0659(13) Uani 1 d . . .
O12 O 0.64034(15) 0.8236(5) 0.24045(19) 0.0643(12) Uani 1 d . . .
C1 C 0.35351(17) 0.7463(5) 0.1063(2) 0.0339(12) Uani 1 d . . .
C2 C 0.40184(16) 0.7593(5) 0.0822(2) 0.0331(12) Uani 1 d . . .
C3 C 0.41019(17) 0.8360(6) 0.0342(2) 0.0374(13) Uani 1 d . . .
H3A H 0.3845 0.8821 0.0156 0.080 Uiso 1 d R . .
C4 C 0.45507(18) 0.8452(6) 0.0130(2) 0.0423(14) Uani 1 d . . .
H4A H 0.4607 0.8993 -0.0197 0.080 Uiso 1 d R . .
C5 C 0.49229(18) 0.7767(6) 0.0392(2) 0.0446(15) Uani 1 d . . .
C6 C 0.4847(2) 0.6980(7) 0.0869(3) 0.066(2) Uani 1 d . . .
H6A H 0.5101 0.6485 0.1045 0.080 Uiso 1 d R . .
C7 C 0.43936(19) 0.6910(7) 0.1072(2) 0.0550(18) Uani 1 d . . .
H7A H 0.4338 0.6376 0.1401 0.080 Uiso 1 d R . .
C8 C 0.57441(18) 0.7136(7) 0.0350(2) 0.0487(16) Uani 1 d . . .
C9 C 0.6029(2) 0.7699(7) 0.0762(3) 0.0604(18) Uani 1 d . . .
H9A H 0.5957 0.8590 0.0922 0.080 Uiso 1 d R . .
C10 C 0.6419(2) 0.6953(6) 0.0934(2) 0.0526(16) Uani 1 d . . .
H10A H 0.6620 0.7321 0.1222 0.080 Uiso 1 d R . .
C11 C 0.65322(16) 0.5681(5) 0.0702(2) 0.0325(12) Uani 1 d . . .
C12 C 0.62447(18) 0.5157(6) 0.0283(2) 0.0480(15) Uani 1 d . . .
H12A H 0.6323 0.4277 0.0117 0.080 Uiso 1 d R . .
C13 C 0.5847(2) 0.5885(7) 0.0106(3) 0.0558(17) Uani 1 d . . .
H13A H 0.5648 0.5521 -0.0184 0.080 Uiso 1 d R . .
C14 C 0.69513(17) 0.4870(6) 0.0919(2) 0.0329(12) Uani 1 d . . .
C15 C 0.32926(18) 1.1875(6) 0.1919(2) 0.0413(14) Uani 1 d . . .
C16 C 0.37780(16) 1.2277(5) 0.1730(2) 0.0351(13) Uani 1 d . . .
C17 C 0.40297(19) 1.3330(6) 0.2002(3) 0.0494(16) Uani 1 d . . .
H17A H 0.3882 1.3873 0.2284 0.080 Uiso 1 d R . .
C18 C 0.4497(2) 1.3585(6) 0.1858(3) 0.0572(18) Uani 1 d . . .
H18A H 0.4680 1.4292 0.2042 0.080 Uiso 1 d R . .
C19 C 0.46952(18) 1.2800(7) 0.1441(3) 0.0525(18) Uani 1 d . . .
C20 C 0.4449(2) 1.1792(7) 0.1158(2) 0.0540(17) Uani 1 d . . .
H20A H 0.4595 1.1286 0.0864 0.080 Uiso 1 d R . .
C21 C 0.39878(18) 1.1532(6) 0.1306(2) 0.0459(15) Uani 1 d . . .
H21A H 0.3810 1.0824 0.1116 0.080 Uiso 1 d R . .
C22 C 0.54929(18) 1.2082(6) 0.1522(2) 0.0490(16) Uani 1 d . . .
C23 C 0.59629(19) 1.2294(7) 0.1384(3) 0.0602(19) Uani 1 d . . .
H23A H 0.6043 1.3062 0.1148 0.080 Uiso 1 d R . .
C24 C 0.63065(19) 1.1407(7) 0.1591(3) 0.0568(18) Uani 1 d . . .
H24A H 0.6630 1.1547 0.1494 0.080 Uiso 1 d R . .
C25 C 0.61873(18) 1.0295(6) 0.1928(2) 0.0435(15) Uani 1 d . . .
C26 C 0.57175(19) 1.0071(7) 0.2052(2) 0.0536(16) Uani 1 d . . .
H26A H 0.5632 0.9284 0.2276 0.080 Uiso 1 d R . .
C27 C 0.53722(19) 1.0975(6) 0.1849(3) 0.0561(17) Uani 1 d . . .
H27A H 0.5048 1.0820 0.1935 0.080 Uiso 1 d R . .
C28 C 0.6563(2) 0.9341(7) 0.2169(2) 0.0502(16) Uani 1 d . . .
C29 C 0.22182(17) 0.5523(6) 0.0296(2) 0.0370(13) Uani 1 d . . .
H29A H 0.2037 0.6303 0.0162 0.080 Uiso 1 d R . .
C30 C 0.22218(17) 0.4304(6) -0.0012(2) 0.0381(13) Uani 1 d . . .
H30A H 0.2043 0.4242 -0.0350 0.080 Uiso 1 d R . .
C31 C 0.24840(17) 0.3154(5) 0.0164(2) 0.0309(12) Uani 1 d . . .
C32 C 0.2704(2) 0.3294(6) 0.0678(2) 0.0566(18) Uani 1 d . . .
H32A H 0.2871 0.2512 0.0833 0.080 Uiso 1 d R . .
C33 C 0.2684(2) 0.4544(6) 0.0966(2) 0.0588(18) Uani 1 d . . .
H33A H 0.2846 0.4618 0.1316 0.080 Uiso 1 d R . .
O1W O 0.5607(6) 0.6128(18) 0.2106(8) 0.206(8) Uiso 0.50 d P . .
H1WA H 0.5840 0.5806 0.1879 0.050 Uiso 0.50 d PR . .
H1WB H 0.5572 0.6483 0.2549 0.050 Uiso 0.50 d 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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O12 117.34(18) . 2_655 ?
O2 Zn1 O3 111.44(16) . . ?
O12 Zn1 O3 102.95(19) 2_655 . ?
O2 Zn1 O1 106.26(14) . . ?
O12 Zn1 O1 118.59(17) 2_655 . ?
O3 Zn1 O1 98.54(14) . . ?
O7 Zn2 O1 111.51(14) 3_455 . ?
O7 Zn2 O4 118.12(15) 3_455 . ?
O1 Zn2 O4 105.87(13) . . ?
O7 Zn2 N1 101.37(16) 3_455 . ?
O1 Zn2 N1 118.53(15) . . ?
O4 Zn2 N1 101.68(15) . . ?
O2 Zn3 O8 148.83(17) 4 . ?
O2 Zn3 O1 106.07(14) 4 . ?
O8 Zn3 O1 105.04(15) . . ?
O2 Zn3 O6 93.51(16) 4 3_455 ?
O8 Zn3 O6 87.59(15) . 3_455 ?
O1 Zn3 O6 91.33(14) . 3_455 ?
O2 Zn3 O11 92.15(15) 4 2_655 ?
O8 Zn3 O11 85.67(14) . 2_655 ?
O1 Zn3 O11 90.64(15) . 2_655 ?
O6 Zn3 O11 173.25(14) 3_455 2_655 ?
C29 N1 C33 117.2(5) . . ?
C29 N1 Zn2 117.8(3) . . ?
C33 N1 Zn2 123.7(4) . . ?
Zn2 O1 Zn1 109.09(14) . . ?
Zn2 O1 Zn3 108.08(15) . . ?
Zn1 O1 Zn3 109.33(14) . . ?
Zn2 O1 O9 135.95(17) . 4_545 ?
Zn1 O1 O9 103.71(16) . 4_545 ?
Zn3 O1 O9 87.21(13) . 4_545 ?
Zn1 O2 Zn3 127.34(19) . 4_545 ?
Zn1 O2 O9 133.22(18) . 1_545 ?
Zn3 O2 O9 92.25(15) 4_545 1_545 ?
C1 O3 Zn1 131.6(3) . . ?
C1 O4 Zn2 116.8(3) . . ?
C5 O5 C8 119.5(4) . . ?
C14 O6 Zn3 139.7(4) . 3_545 ?
C14 O7 Zn2 114.2(3) . 3_545 ?
C15 O8 Zn3 116.2(4) . . ?
C22 O10 C19 115.6(4) . . ?
C28 O11 Zn3 121.3(4) . 2_655 ?
C28 O12 Zn1 118.6(4) . 2_655 ?
O3 C1 O4 124.0(4) . . ?
O3 C1 C2 117.5(4) . . ?
O4 C1 C2 118.4(5) . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 119.7(5) . . ?
C3 C2 C1 122.1(4) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 120.1(5) . . ?
O5 C5 C4 115.7(5) . . ?
O5 C5 C6 124.0(5) . . ?
C4 C5 C6 120.3(5) . . ?
C7 C6 C5 118.2(5) . . ?
C2 C7 C6 122.5(5) . . ?
C13 C8 C9 121.6(5) . . ?
C13 C8 O5 119.1(6) . . ?
C9 C8 O5 119.2(6) . . ?
C10 C9 C8 118.4(6) . . ?
C9 C10 C11 121.8(6) . . ?
C10 C11 C12 118.5(5) . . ?
C10 C11 C14 120.1(5) . . ?
C12 C11 C14 121.4(5) . . ?
C11 C12 C13 120.7(5) . . ?
C8 C13 C12 119.0(6) . . ?
O6 C14 O7 123.4(5) . . ?
O6 C14 C11 118.7(5) . . ?
O7 C14 C11 117.9(5) . . ?
O9 C15 O8 124.2(5) . . ?
O9 C15 C16 121.0(5) . . ?
O8 C15 C16 114.8(5) . . ?
C21 C16 C17 119.7(5) . . ?
C21 C16 C15 119.7(5) . . ?
C17 C16 C15 120.4(5) . . ?
C16 C17 C18 119.5(6) . . ?
C19 C18 C17 118.9(6) . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 O10 119.8(6) . . ?
C18 C19 O10 117.8(6) . . ?
C19 C20 C21 118.5(6) . . ?
C20 C21 C16 121.0(6) . . ?
C27 C22 O10 124.0(5) . . ?
C27 C22 C23 119.9(5) . . ?
O10 C22 C23 116.1(5) . . ?
C24 C23 C22 119.9(6) . . ?
C23 C24 C25 120.5(5) . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 C28 120.8(5) . . ?
C26 C25 C28 119.9(6) . . ?
C25 C26 C27 120.2(6) . . ?
C22 C27 C26 120.3(5) . . ?
O11 C28 O12 124.8(6) . . ?
O11 C28 C25 120.6(6) . . ?
O12 C28 C25 114.5(5) . . ?
N1 C29 C30 122.9(5) . . ?
C29 C30 C31 120.7(5) . . ?
C32 C31 C30 115.4(4) . . ?
C32 C31 C31 121.9(6) . 7 ?
C30 C31 C31 122.6(6) . 7 ?
C33 C32 C31 120.8(5) . . ?
N1 C33 C32 122.8(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
Zn1 O2 1.878(3) . ?
Zn1 O12 1.912(4) 2_655 ?
Zn1 O3 1.985(4) . ?
Zn1 O1 2.019(3) . ?
Zn2 O7 1.968(3) 3_455 ?
Zn2 O1 1.977(3) . ?
Zn2 O4 1.993(3) . ?
Zn2 N1 2.044(4) . ?
Zn3 O2 1.907(3) 4 ?
Zn3 O8 1.939(4) . ?
Zn3 O1 2.059(3) . ?
Zn3 O6 2.174(4) 3_455 ?
Zn3 O11 2.326(4) 2_655 ?
N1 C29 1.335(6) . ?
N1 C33 1.336(7) . ?
O1 O9 2.806(5) 4_545 ?
O2 Zn3 1.907(3) 4_545 ?
O2 O9 2.739(5) 1_545 ?
O3 C1 1.267(6) . ?
O4 C1 1.281(6) . ?
O5 C5 1.379(6) . ?
O5 C8 1.416(6) . ?
O6 C14 1.243(6) . ?
O6 Zn3 2.174(4) 3_545 ?
O7 C14 1.279(6) . ?
O7 Zn2 1.968(3) 3_545 ?
O8 C15 1.273(6) . ?
O9 C15 1.236(6) . ?
O10 C22 1.388(6) . ?
O10 C19 1.419(6) . ?
O11 C28 1.254(7) . ?
O11 Zn3 2.326(4) 2_655 ?
O12 C28 1.286(7) . ?
O12 Zn1 1.912(4) 2_655 ?
C1 C2 1.504(6) . ?
C2 C7 1.383(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.389(7) . ?
C5 C6 1.396(7) . ?
C6 C7 1.387(7) . ?
C8 C13 1.367(8) . ?
C8 C9 1.385(8) . ?
C9 C10 1.376(8) . ?
C10 C11 1.380(7) . ?
C11 C12 1.387(7) . ?
C11 C14 1.509(7) . ?
C12 C13 1.390(7) . ?
C15 C16 1.509(7) . ?
C16 C21 1.388(7) . ?
C16 C17 1.395(7) . ?
C17 C18 1.398(7) . ?
C18 C19 1.382(8) . ?
C19 C20 1.370(9) . ?
C20 C21 1.385(7) . ?
C22 C27 1.368(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.383(8) . ?
C24 C25 1.385(8) . ?
C25 C26 1.389(7) . ?
C25 C28 1.515(7) . ?
C26 C27 1.393(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.392(7) . ?
C31 C32 1.388(7) . ?
C31 C31 1.486(9) 7 ?
C32 C33 1.386(7) . ?
