#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205920.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_7205920
loop_
_publ_author_name
'Furman, Joshua D.'
'Burwood, Ryan P.'
'Tang, Min'
'Mikhailovsky, Alexander A.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Understanding ligand-centred photoluminescence through flexibility and
 bonding of anthraquinone inorganic--organic frameworks
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6595
_journal_paper_doi               10.1039/c0jm03907a
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C16 H14 Ca O10'
_chemical_formula_weight         406.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.145(6)
_cell_angle_beta                 95.804(6)
_cell_angle_gamma                97.105(6)
_cell_formula_units_Z            2
_cell_length_a                   5.960(2)
_cell_length_b                   7.634(3)
_cell_length_c                   18.603(7)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.89
_cell_volume                     835.5(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega 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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6129
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0509
_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)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2131
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm03907a.txt
_cod_data_source_block           CaAQDC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        835.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ca1 Ca 0.01213(10) 0.26769(7) 1.04132(3) 0.01654(18) Uani 1 1 d . . .
C1 C 0.6884(5) 0.3306(4) 0.78485(17) 0.0226(7) Uani 1 1 d . . .
H1 H 0.8315 0.3957 0.7927 0.027 Uiso 1 1 calc R . .
C2 C 0.5723(5) 0.2767(3) 0.84306(16) 0.0170(7) Uani 1 1 d . . .
C3 C 0.3530(5) 0.1825(4) 0.83117(17) 0.0180(7) Uani 1 1 d . . .
C4 C 0.2585(5) 0.1416(4) 0.76142(17) 0.0231(7) Uani 1 1 d . . .
H4 H 0.1142 0.0785 0.7536 0.028 Uiso 1 1 calc R . .
C5 C 0.3768(5) 0.1938(4) 0.70275(17) 0.0240(7) Uani 1 1 d . . .
C6 C 0.2704(6) 0.1454(4) 0.62827(18) 0.0316(8) Uani 1 1 d . . .
C7 C 0.3997(6) 0.2041(4) 0.56716(18) 0.0315(8) Uani 1 1 d . . .
C8 C 0.3061(6) 0.1657(5) 0.49654(19) 0.0404(9) Uani 1 1 d . . .
H8 H 0.1591 0.1075 0.4879 0.049 Uiso 1 1 calc R . .
C9 C 0.4297(7) 0.2134(5) 0.4390(2) 0.0505(11) Uani 1 1 d . . .
H9 H 0.3654 0.1874 0.3920 0.061 Uiso 1 1 calc R . .
C10 C 0.6455(8) 0.2985(5) 0.4511(2) 0.0537(12) Uani 1 1 d . . .
H10 H 0.7287 0.3284 0.4123 0.064 Uiso 1 1 calc R . .
C11 C 0.7407(7) 0.3403(5) 0.5206(2) 0.0463(10) Uani 1 1 d . . .
H11 H 0.8872 0.3997 0.5283 0.056 Uiso 1 1 calc R . .
C12 C 0.6196(6) 0.2944(4) 0.57910(18) 0.0320(8) Uani 1 1 d . . .
C13 C 0.7244(6) 0.3457(5) 0.65262(19) 0.0350(9) Uani 1 1 d . . .
C14 C 0.5935(5) 0.2885(4) 0.71416(17) 0.0244(8) Uani 1 1 d . . .
C15 C 0.6889(5) 0.3018(4) 0.91869(17) 0.0168(7) Uani 1 1 d . . .
C16 C 0.2163(5) 0.1346(4) 0.89378(16) 0.0176(7) Uani 1 1 d . . .
O1 O 0.0841(4) 0.0587(4) 0.61889(14) 0.0555(8) Uani 1 1 d . . .
O2 O 0.9125(4) 0.4300(4) 0.66229(14) 0.0578(8) Uani 1 1 d . . .
O3 O 0.6881(3) 0.1670(2) 0.95728(11) 0.0231(5) Uani 1 1 d . . .
O4 O 0.7935(3) 0.4496(2) 0.93883(11) 0.0232(5) Uani 1 1 d . . .
O5 O 0.2042(3) 0.2595(3) 0.93706(11) 0.0261(5) Uani 1 1 d . . .
O6 O 0.1237(3) -0.0191(3) 0.89812(12) 0.0290(6) Uani 1 1 d . . .
O7 O -0.2439(4) 0.3960(3) 1.10960(14) 0.0285(6) Uani 1 1 d D . .
H7A H -0.251(5) 0.497(4) 1.0962(17) 0.034 Uiso 1 1 d D . .
H7B H -0.214(5) 0.385(4) 1.1575(19) 0.034 Uiso 1 1 d D . .
O8 O 0.3471(4) 0.1697(3) 1.09909(13) 0.0292(6) Uani 1 1 d D . .
H8A H 0.472(6) 0.228(4) 1.0913(18) 0.035 Uiso 1 1 d D . .
H8B H 0.350(6) 0.073(4) 1.0879(18) 0.035 Uiso 1 1 d D . .
O9 O 0.2223(7) 0.6670(5) 0.7472(2) 0.0962(16) Uani 1 1 d D . .
H9A H 0.161(9) 0.582(7) 0.716(3) 0.115 Uiso 1 1 d D . .
H9B H 0.348(9) 0.692(8) 0.744(3) 0.115 Uiso 1 1 d D . .
O10 O 0.6948(8) 0.8097(6) 0.7490(2) 0.0966(14) Uani 1 1 d D . .
H10A H 0.690(10) 0.831(8) 0.790(3) 0.116 Uiso 1 1 d D . .
H10B H 0.825(9) 0.765(8) 0.753(3) 0.116 Uiso 1 1 d D . .
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'
Ca Ca 0.2262 0.3064 '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
O6 Ca1 O4 141.88(8) 2_557 2_667 ?
O6 Ca1 O5 123.82(8) 2_557 . ?
O4 Ca1 O5 86.09(7) 2_667 . ?
O6 Ca1 O8 76.57(8) 2_557 . ?
O4 Ca1 O8 85.18(8) 2_667 . ?
O5 Ca1 O8 83.50(8) . . ?
O6 Ca1 O7 81.33(8) 2_557 . ?
O4 Ca1 O7 79.80(8) 2_667 . ?
O5 Ca1 O7 150.30(8) . . ?
O8 Ca1 O7 120.75(9) . . ?
O6 Ca1 O3 81.54(8) 2_557 1_455 ?
O4 Ca1 O3 129.78(7) 2_667 1_455 ?
O5 Ca1 O3 82.27(8) . 1_455 ?
O8 Ca1 O3 140.81(8) . 1_455 ?
O7 Ca1 O3 86.89(8) . 1_455 ?
O6 Ca1 O4 129.09(8) 2_557 1_455 ?
O4 Ca1 O4 78.82(8) 2_667 1_455 ?
O5 Ca1 O4 72.68(7) . 1_455 ?
O8 Ca1 O4 151.99(8) . 1_455 ?
O7 Ca1 O4 78.99(8) . 1_455 ?
O3 Ca1 O4 51.06(6) 1_455 1_455 ?
O6 Ca1 C15 106.75(8) 2_557 1_455 ?
O4 Ca1 C15 104.60(8) 2_667 1_455 ?
O5 Ca1 C15 72.43(8) . 1_455 ?
O8 Ca1 C15 153.06(8) . 1_455 ?
O7 Ca1 C15 85.96(9) . 1_455 ?
O3 Ca1 C15 25.70(7) 1_455 1_455 ?
O4 Ca1 C15 25.89(7) 1_455 1_455 ?
O6 Ca1 Ca1 155.29(6) 2_557 2_567 ?
O4 Ca1 Ca1 42.77(5) 2_667 2_567 ?
O5 Ca1 Ca1 75.70(5) . 2_567 ?
O8 Ca1 Ca1 124.10(6) . 2_567 ?
O7 Ca1 Ca1 76.21(6) . 2_567 ?
O3 Ca1 Ca1 87.07(5) 1_455 2_567 ?
O4 Ca1 Ca1 36.05(4) 1_455 2_567 ?
C15 Ca1 Ca1 61.87(6) 1_455 2_567 ?
O6 Ca1 Ca1 56.14(6) 2_557 2_557 ?
O4 Ca1 Ca1 149.67(6) 2_667 2_557 ?
O5 Ca1 Ca1 68.31(5) . 2_557 ?
O8 Ca1 Ca1 76.29(6) . 2_557 ?
O7 Ca1 Ca1 130.36(6) . 2_557 ?
O3 Ca1 Ca1 64.52(5) 1_455 2_557 ?
O4 Ca1 Ca1 107.12(5) 1_455 2_557 ?
C15 Ca1 Ca1 83.56(6) 1_455 2_557 ?
Ca1 Ca1 Ca1 136.18(4) 2_567 2_557 ?
O6 Ca1 H7A 97.6(7) 2_557 . ?
O4 Ca1 H7A 67.6(7) 2_667 . ?
O5 Ca1 H7A 134.8(7) . . ?
O8 Ca1 H7A 127.3(7) . . ?
O7 Ca1 H7A 16.4(6) . . ?
O3 Ca1 H7A 87.3(7) 1_455 . ?
O4 Ca1 H7A 66.7(7) 1_455 . ?
C15 Ca1 H7A 79.3(7) 1_455 . ?
Ca1 Ca1 H7A 59.9(7) 2_567 . ?
Ca1 Ca1 H7A 142.5(7) 2_557 . ?
O6 Ca1 H8B 68.2(7) 2_557 . ?
O4 Ca1 H8B 99.6(7) 2_667 . ?
O5 Ca1 H8B 78.9(7) . . ?
O8 Ca1 H8B 15.5(7) . . ?
O7 Ca1 H8B 129.0(7) . . ?
O3 Ca1 H8B 125.3(7) 1_455 . ?
O4 Ca1 H8B 151.6(7) 1_455 . ?
C15 Ca1 H8B 140.7(7) 1_455 . ?
Ca1 Ca1 H8B 135.1(7) 2_567 . ?
Ca1 Ca1 H8B 60.8(7) 2_557 . ?
H7A Ca1 H8B 139.2(10) . . ?
C2 C1 C14 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C14 C1 H1 119.6 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 C15 120.0(3) . . ?
C3 C2 C15 120.0(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C16 119.9(3) . . ?
C2 C3 C16 120.5(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C14 119.9(3) . . ?
C4 C5 C6 119.2(3) . . ?
C14 C5 C6 120.9(3) . . ?
O1 C6 C7 121.7(3) . . ?
O1 C6 C5 120.5(3) . . ?
C7 C6 C5 117.8(3) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C6 120.1(3) . . ?
C12 C7 C6 121.0(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 C13 119.0(3) . . ?
C7 C12 C13 121.5(3) . . ?
O2 C13 C12 121.0(3) . . ?
O2 C13 C14 121.4(3) . . ?
C12 C13 C14 117.6(3) . . ?
C5 C14 C1 119.2(3) . . ?
C5 C14 C13 121.2(3) . . ?
C1 C14 C13 119.5(3) . . ?
O3 C15 O4 123.1(3) . . ?
O3 C15 C2 116.7(2) . . ?
O4 C15 C2 120.0(3) . . ?
O3 C15 Ca1 56.10(15) . 1_655 ?
O4 C15 Ca1 69.02(16) . 1_655 ?
C2 C15 Ca1 159.36(18) . 1_655 ?
O6 C16 O5 125.7(3) . . ?
O6 C16 C3 118.9(3) . . ?
O5 C16 C3 115.4(3) . . ?
C15 O3 Ca1 98.20(17) . 1_655 ?
C15 O4 Ca1 171.8(2) . 2_667 ?
C15 O4 Ca1 85.09(17) . 1_655 ?
Ca1 O4 Ca1 101.18(8) 2_667 1_655 ?
C16 O5 Ca1 130.90(19) . . ?
C16 O6 Ca1 154.7(2) . 2_557 ?
Ca1 O7 H7A 108(2) . . ?
Ca1 O7 H7B 113(2) . . ?
H7A O7 H7B 115(3) . . ?
Ca1 O8 H8A 117(2) . . ?
Ca1 O8 H8B 109(3) . . ?
H8A O8 H8B 108(3) . . ?
H9A O9 H9B 112(6) . . ?
H10A O10 H10B 97(6) . . ?
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
Ca1 O6 2.311(2) 2_557 ?
Ca1 O4 2.329(2) 2_667 ?
Ca1 O5 2.354(2) . ?
Ca1 O8 2.374(2) . ?
Ca1 O7 2.378(2) . ?
Ca1 O3 2.405(2) 1_455 ?
Ca1 O4 2.687(2) 1_455 ?
Ca1 C15 2.867(3) 1_455 ?
Ca1 Ca1 3.8826(17) 2_567 ?
Ca1 Ca1 4.3434(19) 2_557 ?
Ca1 H7A 2.75(3) . ?
Ca1 H8B 2.72(3) . ?
C1 C2 1.380(4) . ?
C1 C14 1.398(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.408(4) . ?
C2 C15 1.506(4) . ?
C3 C4 1.380(4) . ?
C3 C16 1.508(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C14 1.396(4) . ?
C5 C6 1.490(4) . ?
C6 O1 1.217(4) . ?
C6 C7 1.477(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.399(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.476(5) . ?
C13 O2 1.218(4) . ?
C13 C14 1.486(4) . ?
C15 O3 1.256(3) . ?
C15 O4 1.257(3) . ?
C15 Ca1 2.867(3) 1_655 ?
C16 O6 1.240(3) . ?
C16 O5 1.260(3) . ?
O3 Ca1 2.405(2) 1_655 ?
O4 Ca1 2.329(2) 2_667 ?
O4 Ca1 2.687(2) 1_655 ?
O6 Ca1 2.311(2) 2_557 ?
O7 H7A 0.82(3) . ?
O7 H7B 0.90(3) . ?
O8 H8A 0.84(3) . ?
O8 H8B 0.77(3) . ?
O9 H9A 0.88(5) . ?
O9 H9B 0.76(5) . ?
O10 H10A 0.78(5) . ?
O10 H10B 0.88(5) . ?
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
O7 H7A O5 0.82(3) 1.96(3) 2.762(3) 169(3) 2_567
O7 H7B O9 0.90(3) 1.82(4) 2.702(5) 166(3) 2_567
O8 H8A O7 0.84(3) 1.99(3) 2.797(3) 159(3) 1_655
O8 H8B O3 0.77(3) 1.99(3) 2.749(3) 168(4) 2_657
O9 H9A O2 0.88(5) 1.95(5) 2.784(4) 155(5) 1_455
O9 H9B O10 0.76(5) 2.14(5) 2.887(6) 168(7) .
O10 H10A O8 0.78(5) 2.10(5) 2.868(5) 168(6) 2_667
O10 H10B O9 0.88(5) 2.58(5) 3.456(7) 170(5) 1_655
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 -1.8(4) . . . . ?
C14 C1 C2 C15 171.9(3) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C15 C2 C3 C4 -172.2(3) . . . . ?
C1 C2 C3 C16 -175.3(3) . . . . ?
C15 C2 C3 C16 11.0(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C16 C3 C4 C5 176.2(3) . . . . ?
C3 C4 C5 C14 0.0(5) . . . . ?
C3 C4 C5 C6 179.3(3) . . . . ?
C4 C5 C6 O1 -1.3(5) . . . . ?
C14 C5 C6 O1 178.0(3) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C14 C5 C6 C7 -1.2(5) . . . . ?
O1 C6 C7 C8 2.2(5) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
O1 C6 C7 C12 -176.0(3) . . . . ?
C5 C6 C7 C12 3.2(5) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
C6 C7 C8 C9 -177.2(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C10 C11 C12 C13 -178.3(3) . . . . ?
C8 C7 C12 C11 -1.3(5) . . . . ?
C6 C7 C12 C11 176.9(3) . . . . ?
C8 C7 C12 C13 177.3(3) . . . . ?
C6 C7 C12 C13 -4.5(5) . . . . ?
C11 C12 C13 O2 1.4(5) . . . . ?
C7 C12 C13 O2 -177.3(3) . . . . ?
C11 C12 C13 C14 -177.7(3) . . . . ?
C7 C12 C13 C14 3.6(5) . . . . ?
C4 C5 C14 C1 -0.3(4) . . . . ?
C6 C5 C14 C1 -179.6(3) . . . . ?
C4 C5 C14 C13 179.8(3) . . . . ?
C6 C5 C14 C13 0.5(5) . . . . ?
C2 C1 C14 C5 1.2(4) . . . . ?
C2 C1 C14 C13 -178.9(3) . . . . ?
O2 C13 C14 C5 179.2(3) . . . . ?
C12 C13 C14 C5 -1.6(5) . . . . ?
O2 C13 C14 C1 -0.6(5) . . . . ?
C12 C13 C14 C1 178.5(3) . . . . ?
C1 C2 C15 O3 -125.6(3) . . . . ?
C3 C2 C15 O3 48.1(3) . . . . ?
C1 C2 C15 O4 49.8(4) . . . . ?
C3 C2 C15 O4 -136.6(3) . . . . ?
C1 C2 C15 Ca1 -61.4(6) . . . 1_655 ?
C3 C2 C15 Ca1 112.3(5) . . . 1_655 ?
C4 C3 C16 O6 51.5(4) . . . . ?
C2 C3 C16 O6 -131.8(3) . . . . ?
C4 C3 C16 O5 -127.4(3) . . . . ?
C2 C3 C16 O5 49.4(4) . . . . ?
O4 C15 O3 Ca1 -17.7(3) . . . 1_655 ?
C2 C15 O3 Ca1 157.5(2) . . . 1_655 ?
O3 C15 O4 Ca1 156.0(11) . . . 2_667 ?
C2 C15 O4 Ca1 -19.1(15) . . . 2_667 ?
Ca1 C15 O4 Ca1 140.3(13) 1_655 . . 2_667 ?
O3 C15 O4 Ca1 15.7(3) . . . 1_655 ?
C2 C15 O4 Ca1 -159.4(2) . . . 1_655 ?
O6 C16 O5 Ca1 -0.4(4) . . . . ?
C3 C16 O5 Ca1 178.40(18) . . . . ?
O6 Ca1 O5 C16 16.7(3) 2_557 . . . ?
O4 Ca1 O5 C16 171.3(3) 2_667 . . . ?
O8 Ca1 O5 C16 85.8(3) . . . . ?
O7 Ca1 O5 C16 -127.2(3) . . . . ?
O3 Ca1 O5 C16 -57.6(3) 1_455 . . . ?
O4 Ca1 O5 C16 -109.2(3) 1_455 . . . ?
C15 Ca1 O5 C16 -82.0(3) 1_455 . . . ?
Ca1 Ca1 O5 C16 -146.6(3) 2_567 . . . ?
Ca1 Ca1 O5 C16 8.0(2) 2_557 . . . ?
O5 C16 O6 Ca1 -33.0(6) . . . 2_557 ?
C3 C16 O6 Ca1 148.2(3) . . . 2_557 ?
