#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:25:57 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345061.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_4345061
loop_
_publ_author_name
'Firmino, Ana D. G.'
'Mendes, Ricardo F.'
'Antunes, Margarida M.'
'Barbosa, Paula C.'
'Vilela, Sérgio M F'
'Valente, Anabela A.'
'Figueiredo, Filipe M. L.'
'Tomé, João P C'
'Paz, Filipe A Almeida'
_publ_section_title
;
 Robust Multifunctional Yttrium-Based Metal-Organic Frameworks with
 Breathing Effect.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1193
_journal_page_last               1208
_journal_paper_doi               10.1021/acs.inorgchem.6b02199
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '2(C12 H11 O12 P4 Y), 5(H2 O)'
_chemical_formula_sum            'C24 H32 O29 P8 Y2'
_chemical_formula_weight         1210.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   mixed
_audit_creation_date             '29 December 2016'
_audit_creation_method           'SHELXL-2014, manual editing plus enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 114.979(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2274(9)
_cell_length_b                   23.952(2)
_cell_length_c                   10.4430(10)
_cell_measurement_reflns_used    7118
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.31
_cell_volume                     2092.2(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       'ω / φ scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1348
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         3.528
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6605
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0640
_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)+(0.0340P)²+6.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3661
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02199_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345061.cif.
;
_cod_original_cell_volume        2092.2(4)
_cod_database_code               4345061
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Y1 Y 0.27699(5) 0.04959(2) 1.04280(5) 0.01183(11) Uani 1 1 d . . .
P1 P 0.37841(15) 0.17405(5) 0.89778(15) 0.0207(3) Uani 1 1 d . . .
P2 P 0.85314(14) 0.06716(5) 0.80762(13) 0.0159(3) Uani 1 1 d . . .
P3 P 0.69650(13) 0.45323(5) 0.72123(12) 0.0148(2) Uani 1 1 d . . .
P4 P 1.20625(18) 0.33387(5) 0.73069(18) 0.0331(4) Uani 1 1 d . . .
O1 O 0.3653(4) 0.11622(13) 0.9447(4) 0.0237(8) Uani 1 1 d . . .
O2 O 0.3836(5) 0.22057(15) 0.9991(5) 0.0455(12) Uani 1 1 d . . .
H2 H 0.3395 0.2096 1.0504 0.068 Uiso 1 1 calc R U .
O3 O 0.2314(4) 0.18438(16) 0.7549(5) 0.0433(11) Uani 1 1 d . . .
H3 H 0.2422 0.2151 0.7209 0.065 Uiso 1 1 calc R U .
O4 O 0.7695(4) 0.01866(12) 0.8373(4) 0.0229(8) Uani 1 1 d . . .
O5 O 1.0301(4) 0.06991(14) 0.8949(4) 0.0270(8) Uani 1 1 d . . .
O6 O 0.8310(4) 0.06623(15) 0.6501(3) 0.0259(8) Uani 1 1 d . . .
H6 H 0.7338 0.0620 0.5962 0.039 Uiso 1 1 calc R U .
O7 O 0.5308(3) 0.44699(12) 0.7140(3) 0.0161(6) Uani 1 1 d . . .
O8 O 0.8076(4) 0.48018(15) 0.8656(4) 0.0327(9) Uani 1 1 d . . .
H8 H 0.8094 0.5150 0.8561 0.049 Uiso 1 1 calc R U .
O9 O 0.7018(4) 0.48524(12) 0.6003(3) 0.0207(7) Uani 1 1 d . . .
O10 O 1.2386(4) 0.38973(13) 0.6859(4) 0.0253(8) Uani 1 1 d . . .
O11 O 1.2077(6) 0.28558(16) 0.6380(6) 0.0722(18) Uani 1 1 d . . .
O12 O 1.3382(5) 0.3235(2) 0.8862(6) 0.0772(19) Uani 1 1 d . . .
H12 H 1.3291 0.2909 0.9115 0.116 Uiso 1 1 calc R U .
C1 C 0.5563(5) 0.17943(19) 0.8679(5) 0.0191(10) Uani 1 1 d . . .
C2 C 0.6152(6) 0.23000(19) 0.8456(6) 0.0225(11) Uani 1 1 d . . .
H2A H 0.5657 0.2637 0.8541 0.027 Uiso 1 1 calc R U .
C3 C 0.7463(6) 0.23247(19) 0.8108(5) 0.0203(10) Uani 1 1 d . . .
C4 C 0.8152(5) 0.18143(19) 0.8010(5) 0.0206(10) Uani 1 1 d . . .
H4 H 0.9034 0.1817 0.7766 0.025 Uiso 1 1 calc R U .
C5 C 0.7596(5) 0.13058(18) 0.8255(5) 0.0169(10) Uani 1 1 d . . .
C6 C 0.6283(6) 0.12970(19) 0.8571(5) 0.0199(10) Uani 1 1 d . . .
H6A H 0.5872 0.0951 0.8714 0.024 Uiso 1 1 calc R U .
C7 C 0.8091(6) 0.28607(19) 0.7823(6) 0.0227(11) Uani 1 1 d . . .
C8 C 0.7282(6) 0.33701(18) 0.7633(5) 0.0201(10) Uani 1 1 d . . .
H8A H 0.6290 0.3381 0.7706 0.024 Uiso 1 1 calc R U .
C9 C 0.7889(5) 0.38610(18) 0.7341(5) 0.0175(10) Uani 1 1 d . . .
C10 C 0.9325(6) 0.38494(19) 0.7194(6) 0.0236(11) Uani 1 1 d . . .
H10 H 0.9726 0.4180 0.6958 0.028 Uiso 1 1 calc R U .
C11 C 1.0165(6) 0.3350(2) 0.7394(6) 0.0265(12) Uani 1 1 d . . .
C12 C 0.9551(6) 0.2867(2) 0.7716(6) 0.0281(12) Uani 1 1 d . . .
H12A H 1.0143 0.2530 0.7869 0.034 Uiso 1 1 calc R U .
O1W O 0.5323(5) 0.4405(4) 0.9744(5) 0.106(3) Uani 1 1 d D . .
H1X H 0.514(10) 0.447(4) 0.879(3) 0.159 Uiso 1 1 d D U .
H1Y H 0.434(5) 0.435(5) 0.980(9) 0.159 Uiso 1 1 d D U .
O2W O 0.0948(6) 0.4170(3) 0.0858(6) 0.0458(14) Uani 0.8 1 d . . P
O3W O 0.073(2) 0.3794(9) 0.089(2) 0.030(4) Uani 0.2 1 d . . P
O4W O 0.3553(15) 0.3786(6) 0.0345(13) 0.043(4) Uani 0.3 1 d . . P
O5W O 0.256(3) 0.4505(10) -0.011(3) 0.057(6) Uani 0.2 1 d . . P
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'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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
O5 Y1 O4 99.82(13) 1_455 3_657
O5 Y1 O9 92.33(13) 1_455 2_646
O4 Y1 O9 87.77(12) 3_657 2_646
O5 Y1 O10 85.16(13) 1_455 4_466
O4 Y1 O10 88.77(12) 3_657 4_466
O9 Y1 O10 175.31(12) 2_646 4_466
O5 Y1 O1 89.42(12) 1_455 .
O4 Y1 O1 170.76(12) 3_657 .
O9 Y1 O1 91.99(12) 2_646 .
O10 Y1 O1 91.94(12) 4_466 .
O5 Y1 O7 164.39(12) 1_455 4_566
O4 Y1 O7 87.88(12) 3_657 4_566
O9 Y1 O7 101.58(11) 2_646 4_566
O10 Y1 O7 81.43(12) 4_466 4_566
O1 Y1 O7 83.12(12) . 4_566
O1 P1 O2 115.7(2) . .
O1 P1 O3 107.7(2) . .
O2 P1 O3 108.0(3) . .
O1 P1 C1 109.3(2) . .
O2 P1 C1 107.7(2) . .
O3 P1 C1 108.2(2) . .
O4 P2 O5 115.7(2) . .
O4 P2 O6 110.8(2) . .
O5 P2 O6 105.29(19) . .
O4 P2 C5 108.82(19) . .
O5 P2 C5 110.4(2) . .
O6 P2 C5 105.4(2) . .
O9 P3 O7 113.76(18) . .
O9 P3 O8 111.2(2) . .
O7 P3 O8 109.2(2) . .
O9 P3 C9 109.75(19) . .
O7 P3 C9 110.75(19) . .
O8 P3 C9 101.5(2) . .
O10 P4 O11 115.4(2) . .
O10 P4 O12 107.1(2) . .
O11 P4 O12 109.0(3) . .
O10 P4 C11 109.4(2) . .
O11 P4 C11 108.5(3) . .
O12 P4 C11 107.2(3) . .
P1 O1 Y1 155.9(2) . .
P1 O2 H2 109.5 . .
P1 O3 H3 109.5 . .
P2 O4 Y1 158.7(2) . 3_657
P2 O5 Y1 163.1(2) . 1_655
P2 O6 H6 109.5 . .
P3 O7 Y1 136.39(18) . 4_565
P3 O8 H8 109.5 . .
P3 O9 Y1 166.2(2) . 2_656
P4 O10 Y1 155.7(2) . 4_665
P4 O12 H12 109.5 . .
C2 C1 C6 120.0(4) . .
C2 C1 P1 122.8(3) . .
C6 C1 P1 117.0(3) . .
C1 C2 C3 121.5(4) . .
C1 C2 H2A 119.3 . .
C3 C2 H2A 119.3 . .
C4 C3 C2 116.7(4) . .
C4 C3 C7 120.7(4) . .
C2 C3 C7 122.6(4) . .
C5 C4 C3 122.6(4) . .
C5 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C6 C5 C4 119.1(4) . .
C6 C5 P2 121.3(3) . .
C4 C5 P2 119.5(3) . .
C5 C6 C1 120.2(4) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
C12 C7 C8 117.0(4) . .
C12 C7 C3 119.7(4) . .
C8 C7 C3 123.3(4) . .
C9 C8 C7 121.8(4) . .
C9 C8 H8A 119.1 . .
C7 C8 H8A 119.1 . .
C8 C9 C10 119.7(4) . .
C8 C9 P3 123.4(3) . .
C10 C9 P3 116.8(3) . .
C11 C10 C9 119.6(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 119.5(4) . .
C12 C11 P4 120.4(4) . .
C10 C11 P4 120.0(3) . .
C11 C12 C7 122.2(4) . .
C11 C12 H12A 118.9 . .
C7 C12 H12A 118.9 . .
H1X O1W H1Y 110.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O5 2.200(3) 1_455
Y1 O4 2.209(3) 3_657
Y1 O9 2.212(3) 2_646
Y1 O10 2.217(3) 4_466
Y1 O1 2.228(3) .
Y1 O7 2.270(3) 4_566
P1 O1 1.491(3) .
P1 O2 1.524(4) .
P1 O3 1.555(4) .
P1 C1 1.800(4) .
P2 O4 1.497(3) .
P2 O5 1.498(3) .
P2 O6 1.570(3) .
P2 C5 1.795(5) .
P3 O9 1.496(3) .
P3 O7 1.506(3) .
P3 O8 1.561(4) .
P3 C9 1.798(4) .
P4 O10 1.489(3) .
P4 O11 1.512(5) .
P4 O12 1.585(5) .
P4 C11 1.791(5) .
O2 H2 0.8400 .
O3 H3 0.8400 .
O4 Y1 2.209(3) 3_657
O5 Y1 2.200(3) 1_655
O6 H6 0.8400 .
O7 Y1 2.270(3) 4_565
O8 H8 0.8400 .
O9 Y1 2.212(3) 2_656
O10 Y1 2.217(3) 4_665
O12 H12 0.8400 .
C1 C2 1.387(6) .
C1 C6 1.392(6) .
C2 C3 1.403(6) .
C2 H2A 0.9500 .
C3 C4 1.402(6) .
C3 C7 1.490(6) .
C4 C5 1.387(6) .
C4 H4 0.9500 .
C5 C6 1.384(6) .
C6 H6A 0.9500 .
C7 C12 1.397(6) .
C7 C8 1.401(6) .
C8 C9 1.391(6) .
C8 H8A 0.9500 .
C9 C10 1.397(6) .
C10 C11 1.392(6) .
C10 H10 0.9500 .
C11 C12 1.392(6) .
C12 H12A 0.9500 .
O1W H1X 0.946(10) .
O1W H1Y 0.947(10) .
O2W O3W 0.927(19) .
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 H2 O11 0.84 1.81 2.598(5) 156.0 4_466
O3 H3 O11 0.84 1.86 2.681(6) 164.1 1_455
O6 H6 O1W 0.84 1.76 2.593(6) 174.1 4_565
O8 H8 O2W 0.84 1.83 2.598(7) 151.0 3_666
O12 H12 O2 0.84 1.88 2.688(6) 160.7 1_655
O1W H1X O7 0.946(10) 1.80(3) 2.718(5) 164(9) .
O1W H1Y O5W 0.947(10) 1.71(4) 2.62(2) 160(10) 1_556
O1W H1Y O4W 0.947(10) 1.74(8) 2.476(15) 132(9) 1_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2 P1 O1 Y1 40.2(6) .
O3 P1 O1 Y1 -80.8(6) .
C1 P1 O1 Y1 162.0(5) .
O5 P2 O4 Y1 26.5(6) 3_657
O6 P2 O4 Y1 146.2(5) 3_657
C5 P2 O4 Y1 -98.3(6) 3_657
O4 P2 O5 Y1 7.8(8) 1_655
O6 P2 O5 Y1 -114.9(8) 1_655
C5 P2 O5 Y1 131.8(7) 1_655
O9 P3 O7 Y1 22.2(3) 4_565
O8 P3 O7 Y1 147.0(2) 4_565
C9 P3 O7 Y1 -102.0(3) 4_565
O7 P3 O9 Y1 95.7(9) 2_656
O8 P3 O9 Y1 -28.1(9) 2_656
C9 P3 O9 Y1 -139.6(8) 2_656
O11 P4 O10 Y1 8.5(6) 4_665
O12 P4 O10 Y1 130.0(5) 4_665
C11 P4 O10 Y1 -114.2(5) 4_665
O1 P1 C1 C2 -169.3(4) .
O2 P1 C1 C2 -42.8(5) .
O3 P1 C1 C2 73.7(5) .
O1 P1 C1 C6 15.4(5) .
O2 P1 C1 C6 141.9(4) .
O3 P1 C1 C6 -101.6(4) .
C6 C1 C2 C3 0.6(8) .
P1 C1 C2 C3 -174.5(4) .
C1 C2 C3 C4 -0.5(8) .
C1 C2 C3 C7 178.2(5) .
C2 C3 C4 C5 -0.7(8) .
C7 C3 C4 C5 -179.5(5) .
C3 C4 C5 C6 1.9(7) .
C3 C4 C5 P2 179.0(4) .
O4 P2 C5 C6 -2.0(5) .
O5 P2 C5 C6 -129.9(4) .
O6 P2 C5 C6 116.9(4) .
O4 P2 C5 C4 -179.1(4) .
O5 P2 C5 C4 53.0(4) .
O6 P2 C5 C4 -60.2(4) .
C4 C5 C6 C1 -1.8(7) .
P2 C5 C6 C1 -178.9(4) .
C2 C1 C6 C5 0.6(8) .
P1 C1 C6 C5 176.0(4) .
C4 C3 C7 C12 -12.0(8) .
C2 C3 C7 C12 169.3(5) .
C4 C3 C7 C8 167.2(5) .
C2 C3 C7 C8 -11.5(8) .
C12 C7 C8 C9 0.5(8) .
C3 C7 C8 C9 -178.7(5) .
C7 C8 C9 C10 1.7(8) .
C7 C8 C9 P3 -175.5(4) .
O9 P3 C9 C8 -138.9(4) .
O7 P3 C9 C8 -12.5(5) .
O8 P3 C9 C8 103.3(4) .
O9 P3 C9 C10 43.8(4) .
O7 P3 C9 C10 170.3(4) .
O8 P3 C9 C10 -73.9(4) .
C8 C9 C10 C11 -2.4(8) .
P3 C9 C10 C11 174.9(4) .
C9 C10 C11 C12 1.0(8) .
C9 C10 C11 P4 -176.5(4) .
O10 P4 C11 C12 176.5(4) .
O11 P4 C11 C12 49.8(6) .
O12 P4 C11 C12 -67.7(5) .
O10 P4 C11 C10 -6.0(6) .
O11 P4 C11 C10 -132.7(5) .
O12 P4 C11 C10 109.8(5) .
C10 C11 C12 C7 1.2(9) .
P4 C11 C12 C7 178.7(4) .
C8 C7 C12 C11 -1.9(8) .
C3 C7 C12 C11 177.3(5) .
