#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:49:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179395 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329279.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_4329279
loop_
_publ_author_name
'George J. Sopasis'
'Angelos B. Canaj'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Manolis M. Antonakis'
'Spiros A. Pergantis'
'Constantinos J. Milios'
_publ_section_title
;
 Heptanuclear Heterometallic [Cu6Ln] Clusters: Trapping Lanthanides into
 Copper Cages with Artificial Amino Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1021/ic300538q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C30 H60 Cu6 N9 O30 Tm , 6.75(C H4 O),     1.5 (C4 H10 O)'
_chemical_formula_sum            'C42.75 H102 Cu6 N9 O38.25 Tm'
_chemical_formula_weight         1904.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            2
_cell_length_a                   19.852(7)
_cell_length_b                   19.852(7)
_cell_length_c                   13.239(4)
_cell_measurement_reflns_used    11534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.56
_cell_volume                     4519(3)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41729
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a 
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1941
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0549
_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)+(0.0354P)²+20.8458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                3448
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_11.cif
_cod_data_source_block           gis739a
_cod_original_cell_volume        4518(3)
_cod_database_code               4329279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Tm Tm 0.6667 0.3333 0.7500 0.02214(12) Uani 1 6 d S . .
Cu Cu 0.83236(3) 0.46972(4) 0.86741(5) 0.03219(16) Uani 1 1 d . . .
O1 O 0.7712(3) 0.4606(3) 0.7500 0.0268(9) Uani 1 2 d S . .
H1 H 0.7536 0.4999 0.7500 0.032 Uiso 1 2 calc SR . .
O11 O 0.76122(19) 0.35606(19) 0.8782(2) 0.0297(7) Uani 1 1 d . . .
O21 O 0.7398(3) 0.2501(2) 0.9642(3) 0.0579(12) Uani 1 1 d . . .
N11 N 0.8903(3) 0.4520(3) 0.9752(4) 0.0480(12) Uani 1 1 d . A .
H11A H 0.9360 0.4582 0.9491 0.058 Uiso 1 1 calc R . .
H11B H 0.9027 0.4886 1.0252 0.058 Uiso 1 1 calc R . .
C11 C 0.7772(3) 0.3205(3) 0.9482(4) 0.0466(14) Uani 1 1 d . A .
C21 C 0.8449(5) 0.3729(4) 1.0201(6) 0.078(3) Uani 1 1 d . . .
C31 C 0.8848(9) 0.3385(11) 1.0622(11) 0.060(4) Uani 0.50 1 d P A 1
H31A H 0.9206 0.3728 1.1143 0.090 Uiso 0.50 1 calc PR A 1
H31B H 0.9143 0.3301 1.0094 0.090 Uiso 0.50 1 calc PR A 1
H31C H 0.8475 0.2885 1.0926 0.090 Uiso 0.50 1 calc PR A 1
C311 C 0.9101(11) 0.3387(12) 1.0064(13) 0.073(5) Uani 0.50 1 d P A 2
H31D H 0.9565 0.3704 1.0475 0.110 Uiso 0.50 1 calc PR A 2
H31E H 0.9252 0.3420 0.9353 0.110 Uiso 0.50 1 calc PR A 2
H31F H 0.8853 0.2844 1.0288 0.110 Uiso 0.50 1 calc PR A 2
C41 C 0.7941(10) 0.3884(13) 1.1214(12) 0.059(5) Uani 0.50 1 d P A 3
H41A H 0.7576 0.3384 1.1525 0.089 Uiso 0.50 1 calc PR A 3
H41B H 0.7654 0.4128 1.0950 0.089 Uiso 0.50 1 calc PR A 3
H41C H 0.8316 0.4225 1.1722 0.089 Uiso 0.50 1 calc PR A 3
C411 C 0.8220(12) 0.3678(12) 1.1136(12) 0.072(5) Uani 0.50 1 d P A 4
H41D H 0.7943 0.3131 1.1344 0.108 Uiso 0.50 1 calc PR A 4
H41E H 0.7873 0.3893 1.1195 0.108 Uiso 0.50 1 calc PR A 4
H41F H 0.8674 0.3971 1.1573 0.108 Uiso 0.50 1 calc PR A 4
O12 O 0.9151(2) 0.5750(2) 0.8353(3) 0.0438(9) Uani 1 1 d . . .
C12 C 0.9372(4) 0.6073(5) 0.7500 0.0432(19) Uani 1 2 d S . .
C22 C 0.9959(5) 0.6917(5) 0.7500 0.060(3) Uani 1 2 d S . .
H22A H 0.9893 0.7160 0.8010 0.090 Uiso 1 1 d R . .
H22C H 1.0477 0.6995 0.7500 0.090 Uiso 1 2 d SR . .
O13 O 0.9097(3) 0.4164(3) 0.7500 0.0367(12) Uani 1 2 d S . .
N13 N 0.9805(4) 0.4514(4) 0.7500 0.052(2) Uani 1 2 d S . .
O23 O 1.0097(6) 0.4551(6) 0.8500(7) 0.046(2) Uani 0.50 1 d P . .
O33 O 1.0266(6) 0.4870(8) 0.8062(9) 0.065(3) Uani 0.50 1 d P . .
O1M O 0.7441(6) 0.5787(5) 0.7804(8) 0.074(4) Uani 0.50 1 d P B -5
H1M H 0.6946 0.5516 0.7624 0.111 Uiso 0.50 1 d PR B -5
C1M C 0.7754(11) 0.6469(11) 0.7188(15) 0.103(7) Uiso 0.50 1 d P B -5
H1M1 H 0.7460 0.6738 0.7301 0.155 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7716 0.6321 0.6475 0.155 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8301 0.6816 0.7365 0.155 Uiso 0.50 1 calc PR B -5
O1E O 0.7589(19) 0.118(3) 0.2500 0.22(2) Uani 0.50 2 d SPD . 2
C1E C 0.7363(18) 0.126(2) 0.1600(7) 0.22(3) Uani 0.50 1 d PD . 2
H1E1 H 0.7378 0.1762 0.1502 0.264 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6857 0.0818 0.1385 0.264 Uiso 0.50 1 calc PR . 2
C2E C 0.805(2) 0.124(2) 0.118(3) 0.40(7) Uani 0.50 1 d PD . 2
H2E1 H 0.8021 0.1225 0.0440 0.601 Uiso 0.50 1 calc PR . 2
H2E2 H 0.8057 0.0782 0.1431 0.601 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8529 0.1712 0.1391 0.601 Uiso 0.50 1 calc PR . 2
O1S O 0.760(3) 0.090(3) 1.067(4) 0.36(4) Uani 0.50 1 d P C 3
H1S H 0.7486 0.1258 1.0685 0.542 Uiso 0.50 1 calc PR C 3
C1S C 0.832(5) 0.113(2) 0.983(5) 0.42(6) Uani 0.50 1 d P C 3
H1S1 H 0.8112 0.1064 0.9144 0.623 Uiso 0.50 1 calc PR C 3
H1S2 H 0.8539 0.0793 0.9934 0.623 Uiso 0.50 1 calc PR C 3
H1S3 H 0.8725 0.1676 0.9929 0.623 Uiso 0.50 1 calc PR C 3
O2S O 0.933(3) 0.095(3) 0.2500 0.17(2) Uiso 0.25 2 d SPD . .
H2S H 0.9708 0.0870 0.2500 0.249 Uiso 0.25 2 d SPR . .
C3S C 0.866(4) 0.024(4) 0.2500 0.13(3) Uiso 0.25 2 d SPD . .
H3S1 H 0.8633 -0.0062 0.3103 0.198 Uiso 0.25 1 d PR . .
H3S2 H 0.8238 0.0351 0.2500 0.198 Uiso 0.25 2 d SPR . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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
O1 Tm O1 120.0 2_655 .
O1 Tm O11 134.88(8) 2_655 10_557
O1 Tm O11 66.93(11) . 10_557
O11 Tm O11 90.00(16) 10_557 .
O1 Tm O11 71.71(11) 2_655 3_665
O11 Tm O11 138.59(6) 10_557 3_665
O11 Tm O11 75.52(12) . 3_665
O1 Tm O11 71.71(11) 2_655 12_667
O1 Tm O11 134.88(8) . 12_667
O1 Tm O11 66.93(11) 3_665 12_667
O11 Tm O11 75.52(12) 10_557 12_667
O11 Tm O11 138.59(6) . 12_667
O11 Tm O11 90.00(16) 3_665 12_667
O1 Tm O11 66.93(11) 2_655 2_655
O1 Tm O11 71.71(11) . 2_655
O1 Tm O11 134.89(8) 3_665 2_655
O11 Tm O11 138.59(6) 10_557 2_655
O11 Tm O11 75.52(12) . 2_655
O11 Tm O11 75.52(12) 3_665 2_655
O11 Tm O11 138.59(6) 12_667 2_655
O1 Tm O11 66.93(11) 2_655 11_657
O1 Tm O11 71.71(11) . 11_657
O1 Tm O11 134.89(8) 3_665 11_657
O11 Tm O11 75.52(12) 10_557 11_657
O11 Tm O11 138.59(6) . 11_657
O11 Tm O11 138.59(6) 3_665 11_657
O11 Tm O11 75.52(12) 12_667 11_657
O11 Tm O11 90.00(16) 2_655 11_657
O1 Tm Cu 32.77(6) 2_655 2_655
O1 Tm Cu 99.61(10) . 2_655
O1 Tm Cu 132.38(9) 3_665 2_655
O11 Tm Cu 154.43(8) 10_557 2_655
O11 Tm Cu 104.97(8) . 2_655
O11 Tm Cu 66.41(8) 3_665 2_655
O11 Tm Cu 104.09(8) 12_667 2_655
O11 Tm Cu 34.54(8) 2_655 2_655
O11 Tm Cu 79.63(8) 11_657 2_655
O1 Tm Cu 32.77(6) 2_655 11_657
O1 Tm Cu 99.61(10) . 11_657
O1 Tm Cu 132.38(9) 3_665 11_657
O11 Tm Cu 104.97(8) 10_557 11_657
O11 Tm Cu 154.43(8) . 11_657
O11 Tm Cu 104.09(8) 3_665 11_657
O11 Tm Cu 66.41(8) 12_667 11_657
O11 Tm Cu 79.63(8) 2_655 11_657
O11 Tm Cu 34.54(8) 11_657 11_657
Cu Tm Cu 54.16(3) 2_655 11_657
O1 Tm Cu 99.60(10) 2_655 3_665
O1 Tm Cu 132.38(9) . 3_665
O1 Tm Cu 32.77(6) 3_665 3_665
O11 Tm Cu 104.09(8) 10_557 3_665
O11 Tm Cu 66.41(8) . 3_665
O11 Tm Cu 34.54(8) 3_665 3_665
O11 Tm Cu 79.63(8) 12_667 3_665
O11 Tm Cu 104.97(8) 2_655 3_665
O11 Tm Cu 154.43(8) 11_657 3_665
Cu Tm Cu 100.904(19) 2_655 3_665
Cu Tm Cu 127.127(8) 11_657 3_665
O1 Cu O12 94.49(18) . .
O1 Cu N11 164.7(2) . .
O12 Cu N11 95.44(19) . .
O1 Cu O11 83.94(16) . .
O12 Cu O11 166.98(16) . .
N11 Cu O11 83.78(17) . .
O1 Cu O21 89.79(16) . 2_655
O12 Cu O21 103.35(17) . 2_655
N11 Cu O21 99.1(2) . 2_655
O11 Cu O21 89.59(16) . 2_655
O1 Cu Tm 41.03(13) . .
O12 Cu Tm 135.31(13) . .
N11 Cu Tm 127.19(14) . .
O11 Cu Tm 43.43(9) . .
O21 Cu Tm 84.42(10) 2_655 .
Cu O1 Cu 107.7(2) . 10_557
Cu O1 Tm 106.21(15) . .
Cu O1 Tm 106.20(15) 10_557 .
Cu O1 H1 112.1 . .
Cu O1 H1 112.1 10_557 .
Tm O1 H1 112.1 . .
C11 O11 Cu 116.3(3) . .
C11 O11 Tm 141.7(3) . .
Cu O11 Tm 102.03(13) . .
C11 O21 Cu 122.5(3) . 3_665
C21 N11 Cu 112.1(3) . .
C21 N11 H11A 109.2 . .
Cu N11 H11A 109.2 . .
C21 N11 H11B 109.2 . .
Cu N11 H11B 109.2 . .
H11A N11 H11B 107.9 . .
O21 C11 O11 124.7(5) . .
O21 C11 C21 119.0(5) . .
O11 C11 C21 116.2(5) . .
C411 C21 C31 80.9(12) . .
C411 C21 N11 117.6(11) . .
C31 C21 N11 118.9(9) . .
C411 C21 C11 112.3(10) . .
C31 C21 C11 115.6(9) . .
N11 C21 C11 109.2(5) . .
C411 C21 C311 111.3(12) . .
N11 C21 C311 101.1(9) . .
C11 C21 C311 103.8(8) . .
C31 C21 C41 106.8(10) . .
N11 C21 C41 102.3(9) . .
C11 C21 C41 101.6(8) . .
C311 C21 C41 137.1(9) . .
C21 C31 H31A 109.5 . .
C21 C31 H31B 109.5 . .
C21 C31 H31C 109.5 . .
C21 C311 H31D 109.5 . .
C21 C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C21 C311 H31F 109.5 . .
H31D C311 H31F 109.5 . .
H31E C311 H31F 109.5 . .
C21 C41 H41A 109.5 . .
C21 C41 H41B 109.5 . .
C21 C41 H41C 109.5 . .
C21 C411 H41D 109.5 . .
C21 C411 H41E 109.5 . .
C21 C411 H41F 109.5 . .
C12 O12 Cu 129.1(4) . .
O12 C12 O12 126.6(7) . 10_557
O12 C12 C22 116.7(4) . .
O12 C12 C22 116.7(4) 10_557 .
C12 C22 H22A 111.7 . .
C12 C22 H22C 110.7 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 83.6(13) 10_557 .
O33 N13 O13 135.2(7) 10_557 .
O33 N13 O13 135.2(7) . .
O33 N13 O23 113.6(9) . 10_557
O13 N13 O23 110.6(5) . 10_557
O33 N13 O23 113.6(9) 10_557 .
O13 N13 O23 110.6(5) . .
O23 N13 O23 135.2(10) 10_557 .
O33 O23 N13 50.8(11) . .
O23 O33 N13 95.5(15) . .
O23 O33 O33 136.7(14) . 10_557
N13 O33 O33 48.2(7) . 10_557
C1M O1M H1M 104.3 . .
C1E O1E C1E 130(4) . 10_556
O1E C1E C2E 88(3) . .
O1E C1E H1E1 114.0 . .
C2E C1E H1E1 114.0 . .
O1E C1E H1E2 114.0 . .
C2E C1E H1E2 114.0 . .
H1E1 C1E H1E2 111.2 . .
C1E C2E H2E1 109.5 . .
C1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S O2S H2S 107.2 . .
O2S C3S H3S1 111.0 . .
O2S C3S H3S2 105.8 . .
H3S1 C3S H3S2 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm O1 2.334(5) .
Tm O11 2.400(3) .
Tm Cu 3.4147(11) 2_655
Cu O1 1.925(3) .
Cu O12 1.953(4) .
Cu N11 1.972(5) .
Cu O11 1.980(3) .
Cu O21 2.264(4) 2_655
O1 Cu 1.925(3) 10_557
O1 H1 1.0000 .
O11 C11 1.296(6) .
O21 C11 1.231(7) .
O21 Cu 2.264(4) 3_665
N11 C21 1.488(9) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.547(8) .
C21 C411 1.306(19) .
C21 C31 1.395(16) .
C21 C311 1.75(2) .
C21 C41 1.795(18) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
C311 H31F 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
C411 H41F 0.9800 .
O12 C12 1.264(5) .
C12 C22 1.488(11) .
C22 H22A 0.8768 .
C22 H22C 0.9596 .
O13 N13 1.217(8) .
N13 O33 1.115(12) .
N13 O23 1.432(10) .
O23 O33 0.798(13) .
O33 O33 1.49(2) 10_557
O1M C1M 1.43(2) .
O1M H1M 0.8848 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.314(18) .
C1E C2E 1.49(2) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.68(9) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C3S 1.38(2) .
O2S H2S 0.8411 .
C3S H3S1 0.9842 .
C3S H3S2 0.9686 .
