#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509866.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_4509866
loop_
_publ_author_name
'Meng, Wei'
'Xu, Zhouqing'
'Ding, Jie'
'Wu, Dongqing'
'Han, Xiao'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 A Systematic Research on the Synthesis, Structures, and Application in
 Photocatalysis of Cluster-Based Coordination Complexes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              730
_journal_paper_doi               10.1021/cg401601d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C27 H22 Cd2 N O12'
_chemical_formula_weight         777.26
_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                 127.642(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.001(3)
_cell_length_b                   8.5304(17)
_cell_length_c                   23.469(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2695.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18775
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+4.9804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                5078
_reflns_number_total             6402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401601d_si_005.cif
_cod_data_source_block           1
_cod_original_cell_volume        2695.1(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4509866
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
Cd1 Cd 0.17349(4) 1.29753(7) 0.57493(3) 0.03897(19) Uani 1 1 d . . .
Cd2 Cd 0.41098(4) 1.12069(6) 0.72082(3) 0.02781(17) Uani 1 1 d . . .
N1 N 0.4459(5) 1.0936(7) 0.8321(3) 0.0343(14) Uani 1 1 d . A .
O1 O 0.2408(4) 1.0545(6) 0.6415(3) 0.0431(13) Uani 1 1 d . A .
O3 O 0.4295(5) 0.8536(6) 0.7218(4) 0.0558(19) Uani 1 1 d . A .
O2 O 0.1295(6) 0.8719(8) 0.5756(3) 0.077(3) Uani 1 1 d . A .
O4 O 0.4245(4) 0.5999(6) 0.7313(3) 0.0352(12) Uani 1 1 d . . .
O5 O -0.1853(5) 0.8131(9) 0.7835(4) 0.0626(18) Uani 1 1 d . . .
O11 O 0.3184(4) 1.3463(6) 0.6969(3) 0.0359(11) Uani 1 1 d . A .
O7 O 0.2682(5) 0.2257(7) 1.0408(3) 0.0455(14) Uani 1 1 d . . .
O8 O 0.3994(5) 0.3757(8) 1.1199(3) 0.0506(16) Uani 1 1 d . . .
O6 O -0.0655(5) 0.8241(10) 0.9009(4) 0.067(2) Uani 1 1 d . . .
O9 O 0.1413(10) 1.5550(10) 0.5401(6) 0.112(4) Uani 1 1 d . A .
O12 O 0.2794(18) 0.762(2) 0.5480(13) 0.255(10) Uani 1 1 d G . .
O10A O 0.0369(14) 1.262(4) 0.4555(9) 0.065(10) Uani 0.35(2) 1 d PU A 1
O10B O 0.0694(10) 1.124(2) 0.4825(6) 0.079(5) Uani 0.65(2) 1 d P A 2
C1 C 0.3389(6) 0.6701(8) 0.8034(4) 0.0311(15) Uani 1 1 d . . .
H1 H 0.3968 0.6111 0.8315 0.037 Uiso 1 1 calc R . .
C2 C 0.2739(6) 0.6753(9) 0.8212(4) 0.0310(15) Uani 1 1 d . . .
C3 C 0.1869(5) 0.7621(9) 0.7778(4) 0.0298(14) Uani 1 1 d . . .
C4 C 0.1668(6) 0.8407(9) 0.7180(4) 0.0319(15) Uani 1 1 d . . .
H4 H 0.1078 0.8967 0.6886 0.038 Uiso 1 1 calc R . .
C5 C 0.2317(5) 0.8381(8) 0.7009(4) 0.0286(14) Uani 1 1 d . A .
C6 C 0.3185(5) 0.7518(8) 0.7442(4) 0.0277(14) Uani 1 1 d . A .
C7 C 0.2980(5) 0.5779(8) 0.8855(4) 0.0281(14) Uani 1 1 d . . .
C8 C 0.3795(7) 0.5993(10) 0.9517(5) 0.0432(19) Uani 1 1 d . . .
H8 H 0.4281 0.6682 0.9604 0.052 Uiso 1 1 calc R . .
C9 C 0.3928(6) 0.5188(10) 1.0088(4) 0.0444(19) Uani 1 1 d . . .
H9 H 0.4494 0.5370 1.0556 0.053 Uiso 1 1 calc R . .
C10 C 0.3216(6) 0.4108(9) 0.9961(4) 0.0338(16) Uani 1 1 d . . .
C11 C 0.2397(7) 0.3863(10) 0.9262(5) 0.045(2) Uani 1 1 d . . .
H11 H 0.1917 0.3143 0.9162 0.053 Uiso 1 1 calc R . .
C12 C 0.2280(6) 0.4678(10) 0.8707(4) 0.0417(18) Uani 1 1 d . . .
H12 H 0.1731 0.4487 0.8234 0.050 Uiso 1 1 calc R . .
C13 C 0.1151(6) 0.7739(9) 0.7947(4) 0.0329(15) Uani 1 1 d . . .
C14 C 0.1435(7) 0.8444(12) 0.8584(5) 0.049(2) Uani 1 1 d . . .
H14 H 0.2078 0.8823 0.8915 0.059 Uiso 1 1 calc R . .
C15 C 0.0742(7) 0.8576(12) 0.8720(5) 0.051(2) Uani 1 1 d . . .
H15 H 0.0922 0.9062 0.9139 0.061 Uiso 1 1 calc R . .
C16 C -0.0205(6) 0.7989(10) 0.8236(5) 0.0406(18) Uani 1 1 d . . .
C17 C -0.0478(6) 0.7278(10) 0.7607(5) 0.0429(19) Uani 1 1 d . . .
H17 H -0.1111 0.6856 0.7285 0.051 Uiso 1 1 calc R . .
C18 C 0.0204(6) 0.7198(9) 0.7460(5) 0.0411(18) Uani 1 1 d . . .
H18 H 0.0011 0.6772 0.7027 0.049 Uiso 1 1 calc R . .
C19 C 0.5279(7) 1.0204(11) 0.8829(4) 0.045(2) Uani 1 1 d . . .
H19 H 0.5715 0.9907 0.8734 0.055 Uiso 1 1 calc R A .
C20 C 0.5534(7) 0.9847(11) 0.9500(4) 0.048(2) Uani 1 1 d . A .
H20 H 0.6141 0.9370 0.9846 0.058 Uiso 1 1 calc R . .
C21 C 0.4898(5) 1.0194(9) 0.9654(3) 0.0306(15) Uani 1 1 d . . .
C22 C 0.4008(7) 1.0938(13) 0.9105(5) 0.057(3) Uani 1 1 d . A .
H22 H 0.3541 1.1201 0.9175 0.069 Uiso 1 1 calc R . .
C23 C 0.3831(7) 1.1276(12) 0.8457(5) 0.054(3) Uani 1 1 d . . .
H23 H 0.3238 1.1769 0.8100 0.065 Uiso 1 1 calc R A .
C24 C 0.3947(5) 0.7371(9) 0.7308(4) 0.0297(15) Uani 1 1 d . . .
C25 C 0.2011(5) 0.9262(9) 0.6349(4) 0.0326(15) Uani 1 1 d . . .
C26 C 0.3298(6) 0.3315(10) 1.0567(4) 0.0374(17) Uani 1 1 d . . .
C27 C -0.0961(7) 0.8147(11) 0.8370(5) 0.046(2) Uani 1 1 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'
Cd Cd -0.8075 1.2024 '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
O7 Cd1 O6 174.8(2) 4_575 2_556
O7 Cd1 O9 91.5(3) 4_575 .
O6 Cd1 O9 86.5(3) 2_556 .
O7 Cd1 O10B 85.0(4) 4_575 .
O6 Cd1 O10B 91.5(4) 2_556 .
O9 Cd1 O10B 113.5(5) . .
O7 Cd1 O10A 87.9(5) 4_575 .
O6 Cd1 O10A 87.1(5) 2_556 .
O9 Cd1 O10A 81.3(8) . .
O10B Cd1 O10A 32.4(7) . .
O7 Cd1 O11 90.1(2) 4_575 .
O6 Cd1 O11 94.8(2) 2_556 .
O9 Cd1 O11 96.1(3) . .
O10B Cd1 O11 150.0(4) . .
O10A Cd1 O11 176.7(6) . .
O7 Cd1 O1 89.7(2) 4_575 .
O6 Cd1 O1 93.5(3) 2_556 .
O9 Cd1 O1 165.2(3) . .
O10B Cd1 O1 81.3(4) . .
O10A Cd1 O1 113.5(8) . .
O11 Cd1 O1 69.16(18) . .
O8 Cd2 O3 87.0(2) 4_575 .
O8 Cd2 O4 79.3(2) 4_575 2_656
O3 Cd2 O4 78.5(2) . 2_656
O8 Cd2 N1 170.7(2) 4_575 .
O3 Cd2 N1 87.2(2) . .
O4 Cd2 N1 92.5(2) 2_656 .
O8 Cd2 O11 97.0(2) 4_575 .
O3 Cd2 O11 153.0(2) . .
O4 Cd2 O11 128.57(19) 2_656 .
N1 Cd2 O11 91.4(2) . .
O8 Cd2 O1 84.1(2) 4_575 .
O3 Cd2 O1 82.3(2) . .
O4 Cd2 O1 155.0(2) 2_656 .
N1 Cd2 O1 102.3(2) . .
O11 Cd2 O1 71.6(2) . .
C19 N1 C23 116.7(6) . .
C19 N1 Cd2 118.2(5) . .
C23 N1 Cd2 124.4(5) . .
C25 O1 Cd2 128.2(5) . .
C25 O1 Cd1 131.8(5) . .
Cd2 O1 Cd1 99.94(19) . .
C24 O3 Cd2 136.1(5) . .
C24 O4 Cd2 107.0(4) . 2_646
Cd2 O11 Cd1 101.19(19) . .
C26 O7 Cd1 128.3(5) . 4_576
C26 O8 Cd2 131.0(5) . 4_576
C27 O6 Cd1 119.4(6) . 2_546
C6 C1 C2 121.3(7) . .
C6 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C3 C2 C1 118.6(6) . .
C3 C2 C7 122.1(6) . .
C1 C2 C7 119.3(6) . .
C2 C3 C4 119.2(6) . .
C2 C3 C13 121.1(6) . .
C4 C3 C13 119.7(6) . .
C5 C4 C3 122.3(7) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 118.3(6) . .
C4 C5 C25 117.1(6) . .
C6 C5 C25 124.5(6) . .
C5 C6 C1 120.2(6) . .
C5 C6 C24 123.6(6) . .
C1 C6 C24 116.2(6) . .
C8 C7 C12 120.9(7) . .
C8 C7 C2 122.6(7) . .
C12 C7 C2 116.5(7) . .
C7 C8 C9 120.1(8) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.4(8) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 118.0(7) . .
C11 C10 C26 120.2(7) . .
C9 C10 C26 121.7(7) . .
C10 C11 C12 120.5(8) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 119.9(8) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C18 C13 C14 120.2(7) . .
C18 C13 C3 119.4(7) . .
C14 C13 C3 120.4(7) . .
C13 C14 C15 119.3(8) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 120.3(8) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.0(7) . .
C15 C16 C27 120.7(8) . .
C17 C16 C27 119.3(8) . .
C16 C17 C18 119.6(8) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C13 C18 C17 120.6(8) . .
C13 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
N1 C19 C20 124.0(7) . .
N1 C19 H19 118.0 . .
C20 C19 H19 118.0 . .
C21 C20 C19 120.2(7) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 116.0(6) . .
C20 C21 C21 123.5(8) . 3_677
C22 C21 C21 120.5(8) . 3_677
C23 C22 C21 119.3(7) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
N1 C23 C22 123.7(8) . .
N1 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
O3 C24 O4 120.8(6) . .
O3 C24 C6 121.8(7) . .
O4 C24 C6 117.4(6) . .
O1 C25 O2 123.3(7) . .
O1 C25 C5 119.5(6) . .
O2 C25 C5 116.8(7) . .
O7 C26 O8 125.2(7) . .
O7 C26 C10 117.6(7) . .
O8 C26 C10 117.1(7) . .
O5 C27 O6 124.6(8) . .
O5 C27 C16 117.2(8) . .
O6 C27 C16 118.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.202(5) 4_575
Cd1 O6 2.240(6) 2_556
Cd1 O9 2.290(8) .
Cd1 O10B 2.308(12) .
Cd1 O10A 2.321(16) .
Cd1 O11 2.413(5) .
Cd1 O1 2.422(5) .
Cd2 O8 2.254(5) 4_575
Cd2 O3 2.298(6) .
Cd2 O4 2.298(5) 2_656
Cd2 N1 2.308(6) .
Cd2 O11 2.327(5) .
Cd2 O1 2.361(5) .
N1 C19 1.313(10) .
N1 C23 1.321(10) .
O1 C25 1.245(9) .
O3 C24 1.239(9) .
O2 C25 1.251(9) .
O4 C24 1.272(9) .
O4 Cd2 2.298(5) 2_646
O5 C27 1.246(11) .
O7 C26 1.254(10) .
O7 Cd1 2.202(5) 4_576
O8 C26 1.263(10) .
O8 Cd2 2.254(5) 4_576
O6 C27 1.253(11) .
O6 Cd1 2.240(6) 2_546
C1 C6 1.393(10) .
C1 C2 1.402(10) .
C1 H1 0.9300 .
C2 C3 1.391(10) .
C2 C7 1.543(9) .
C3 C4 1.397(10) .
C3 C13 1.499(9) .
C4 C5 1.385(9) .
C4 H4 0.9300 .
C5 C6 1.386(10) .
C5 C25 1.499(10) .
C6 C24 1.515(9) .
C7 C8 1.317(12) .
C7 C12 1.384(10) .
C8 C9 1.396(11) .
C8 H8 0.9300 .
C9 C10 1.400(11) .
C9 H9 0.9300 .
C10 C11 1.372(11) .
C10 C26 1.503(10) .
C11 C12 1.379(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.364(11) .
C13 C14 1.396(11) .
C14 C15 1.401(11) .
C14 H14 0.9300 .
C15 C16 1.379(12) .
C15 H15 0.9300 .
C16 C17 1.387(12) .
C16 C27 1.505(11) .
C17 C18 1.399(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.387(10) .
C19 H19 0.9300 .
C20 C21 1.366(10) .
C20 H20 0.9300 .
C21 C22 1.404(11) .
C21 C21 1.476(12) 3_677
C22 C23 1.388(11) .
C22 H22 0.9300 .
C23 H23 0.9300 .
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_4
O8 Cd2 N1 C19 2.8(19) 4_575 .
O3 Cd2 N1 C19 53.8(7) . .
O4 Cd2 N1 C19 -24.5(7) 2_656 .
O11 Cd2 N1 C19 -153.2(7) . .
O1 Cd2 N1 C19 135.2(7) . .
O8 Cd2 N1 C23 -167.6(13) 4_575 .
O3 Cd2 N1 C23 -116.6(8) . .
O4 Cd2 N1 C23 165.1(8) 2_656 .
O11 Cd2 N1 C23 36.4(8) . .
O1 Cd2 N1 C23 -35.2(8) . .
O8 Cd2 O1 C25 108.8(6) 4_575 .
O3 Cd2 O1 C25 21.0(6) . .
O4 Cd2 O1 C25 60.7(8) 2_656 .
N1 Cd2 O1 C25 -64.3(7) . .
O11 Cd2 O1 C25 -151.8(7) . .
O8 Cd2 O1 Cd1 -67.4(2) 4_575 .
O3 Cd2 O1 Cd1 -155.2(2) . .
O4 Cd2 O1 Cd1 -115.5(4) 2_656 .
N1 Cd2 O1 Cd1 119.4(2) . .
O11 Cd2 O1 Cd1 32.01(19) . .
O7 Cd1 O1 C25 -117.0(7) 4_575 .
O6 Cd1 O1 C25 58.9(7) 2_556 .
O9 Cd1 O1 C25 148.2(11) . .
O10B Cd1 O1 C25 -32.1(7) . .
O10A Cd1 O1 C25 -29.4(8) . .
O11 Cd1 O1 C25 152.7(7) . .
O7 Cd1 O1 Cd2 59.0(2) 4_575 .
O6 Cd1 O1 Cd2 -125.1(3) 2_556 .
O9 Cd1 O1 Cd2 -35.7(12) . .
O10B Cd1 O1 Cd2 143.9(4) . .
O10A Cd1 O1 Cd2 146.6(5) . .
O11 Cd1 O1 Cd2 -31.27(19) . .
O8 Cd2 O3 C24 -134.1(9) 4_575 .
O4 Cd2 O3 C24 146.2(9) 2_656 .
N1 Cd2 O3 C24 53.1(9) . .
O11 Cd2 O3 C24 -34.5(12) . .
O1 Cd2 O3 C24 -49.7(9) . .
O8 Cd2 O11 Cd1 49.0(2) 4_575 .
O3 Cd2 O11 Cd1 -48.2(5) . .
O4 Cd2 O11 Cd1 130.9(2) 2_656 .
N1 Cd2 O11 Cd1 -134.7(2) . .
O1 Cd2 O11 Cd1 -32.29(18) . .
O7 Cd1 O11 Cd2 -57.7(2) 4_575 .
O6 Cd1 O11 Cd2 123.8(3) 2_556 .
O9 Cd1 O11 Cd2 -149.2(3) . .
O10B Cd1 O11 Cd2 22.4(8) . .
O10A Cd1 O11 Cd2 -112(12) . .
O1 Cd1 O11 Cd2 31.93(19) . .
C6 C1 C2 C3 1.1(12) . .
C6 C1 C2 C7 177.8(7) . .
C1 C2 C3 C4 0.2(11) . .
C7 C2 C3 C4 -176.4(7) . .
C1 C2 C3 C13 -179.2(7) . .
C7 C2 C3 C13 4.2(11) . .
C2 C3 C4 C5 -1.4(12) . .
C13 C3 C4 C5 178.0(7) . .
C3 C4 C5 C6 1.2(11) . .
C3 C4 C5 C25 179.6(7) . .
C4 C5 C6 C1 0.1(11) . .
C25 C5 C6 C1 -178.1(7) . .
C4 C5 C6 C24 178.9(7) . .
C25 C5 C6 C24 0.8(11) . .
C2 C1 C6 C5 -1.2(11) . .
C2 C1 C6 C24 179.8(7) . .
C3 C2 C7 C8 -122.7(9) . .
C1 C2 C7 C8 60.8(10) . .
C3 C2 C7 C12 55.8(10) . .
C1 C2 C7 C12 -120.8(8) . .
C12 C7 C8 C9 -4.7(13) . .
C2 C7 C8 C9 173.7(7) . .
C7 C8 C9 C10 2.2(13) . .
C8 C9 C10 C11 0.5(13) . .
C8 C9 C10 C26 -175.1(7) . .
C9 C10 C11 C12 -0.8(13) . .
C26 C10 C11 C12 175.0(8) . .
C10 C11 C12 C7 -1.6(13) . .
C8 C7 C12 C11 4.4(13) . .
C2 C7 C12 C11 -174.0(7) . .
C2 C3 C13 C18 -119.1(9) . .
C4 C3 C13 C18 61.5(10) . .
C2 C3 C13 C14 63.1(11) . .
C4 C3 C13 C14 -116.3(9) . .
C18 C13 C14 C15 0.6(13) . .
C3 C13 C14 C15 178.3(8) . .
C13 C14 C15 C16 1.2(14) . .
C14 C15 C16 C17 -0.6(14) . .
C14 C15 C16 C27 -179.0(8) . .
C15 C16 C17 C18 -1.7(13) . .
C27 C16 C17 C18 176.8(8) . .
C14 C13 C18 C17 -2.9(13) . .
C3 C13 C18 C17 179.3(7) . .
C16 C17 C18 C13 3.4(13) . .
C23 N1 C19 C20 -3.2(14) . .
Cd2 N1 C19 C20 -174.4(8) . .
N1 C19 C20 C21 3.0(16) . .
C19 C20 C21 C22 -1.1(14) . .
C19 C20 C21 C21 177.9(10) . 3_677
C20 C21 C22 C23 -0.3(14) . .
C21 C21 C22 C23 -179.3(10) 3_677 .
C19 N1 C23 C22 1.7(15) . .
Cd2 N1 C23 C22 172.2(8) . .
C21 C22 C23 N1 0.0(17) . .
Cd2 O3 C24 O4 -176.7(6) . .
Cd2 O3 C24 C6 0.9(13) . .
Cd2 O4 C24 O3 32.4(8) 2_646 .
Cd2 O4 C24 C6 -145.3(5) 2_646 .
C5 C6 C24 O3 51.8(11) . .
C1 C6 C24 O3 -129.2(8) . .
C5 C6 C24 O4 -130.5(8) . .
C1 C6 C24 O4 48.4(9) . .
Cd2 O1 C25 O2 -141.9(8) . .
Cd1 O1 C25 O2 33.1(12) . .
Cd2 O1 C25 C5 45.1(10) . .
Cd1 O1 C25 C5 -139.9(6) . .
C4 C5 C25 O1 104.3(9) . .
C6 C5 C25 O1 -77.5(10) . .
C4 C5 C25 O2 -69.1(10) . .
C6 C5 C25 O2 109.1(10) . .
Cd1 O7 C26 O8 52.7(11) 4_576 .
Cd1 O7 C26 C10 -128.4(6) 4_576 .
Cd2 O8 C26 O7 -30.0(12) 4_576 .
Cd2 O8 C26 C10 151.0(5) 4_576 .
C11 C10 C26 O7 10.9(11) . .
C9 C10 C26 O7 -173.5(8) . .
C11 C10 C26 O8 -170.0(8) . .
C9 C10 C26 O8 5.6(11) . .
Cd1 O6 C27 O5 10.5(14) 2_546 .
Cd1 O6 C27 C16 -167.4(6) 2_546 .
C15 C16 C27 O5 154.8(9) . .
C17 C16 C27 O5 -23.6(13) . .
C15 C16 C27 O6 -27.1(13) . .
C17 C16 C27 O6 154.5(9) . .
