#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:05:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179612 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/76/4507676.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_4507676
loop_
_publ_author_name
'Zhang, Zhi-Hui'
'Chen, Sheng-Chun'
'He, Ming-Yang'
'Chen, Qun'
'Du, Miao'
_publ_section_title
;
 Coordination Assembly of ZnII/CdIITerephthalate with
 Bis-Pyridinecarboxamide Tectons: Establishing Net Entanglements from [3 +
 3] Interpenetration to High-Connected Self-Penetration
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              996
_journal_paper_doi               10.1021/cg4000445
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C28 H18 Cd F4 N4 O7, H2 O'
_chemical_formula_sum            'C28 H20 Cd F4 N4 O8'
_chemical_formula_weight         728.89
_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                 116.4960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.924(3)
_cell_length_b                   10.8697(12)
_cell_length_c                   18.562(2)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.24
_cell_volume                     5403.4(10)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Scheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22867
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0238
_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)+(0.0285P)²+13.5814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                6016
_reflns_number_total             6301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4000445_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4507676
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.26021(7) 0.75240(18) 0.32479(12) 0.0223(4) Uani 1 1 d .
H1 H 0.2787 0.6896 0.3592 0.027 Uiso 1 1 calc R
C2 C 0.20877(7) 0.75132(18) 0.29596(13) 0.0226(4) Uani 1 1 d .
H2 H 0.1932 0.6888 0.3106 0.027 Uiso 1 1 calc R
C3 C 0.25752(7) 0.93293(18) 0.25866(12) 0.0209(4) Uani 1 1 d .
H3 H 0.2741 0.9960 0.2468 0.025 Uiso 1 1 calc R
C4 C 0.20578(7) 0.93931(18) 0.22720(12) 0.0207(4) Uani 1 1 d .
H4 H 0.1883 1.0053 0.1951 0.025 Uiso 1 1 calc R
C5 C 0.18068(7) 0.84524(17) 0.24468(11) 0.0165(3) Uani 1 1 d .
C6 C 0.12470(7) 0.83497(17) 0.20830(11) 0.0170(3) Uani 1 1 d .
C7 C 0.04259(7) 0.9281(2) 0.13418(13) 0.0266(4) Uani 1 1 d .
H7A H 0.0324 0.8548 0.1009 0.032 Uiso 1 1 calc R
H7B H 0.0296 0.9988 0.0991 0.032 Uiso 1 1 calc R
C8 C 0.02002(7) 0.92486(19) 0.19295(13) 0.0241(4) Uani 1 1 d .
C9 C 0.00832(8) 0.81617(19) 0.22061(17) 0.0322(5) Uani 1 1 d .
C10 C 0.01024(7) 1.03278(18) 0.22329(12) 0.0227(4) Uani 1 1 d .
C11 C 0.48469(7) 0.83610(17) 0.47827(12) 0.0178(4) Uani 1 1 d .
H11 H 0.4692 0.8019 0.5073 0.021 Uiso 1 1 calc R
C12 C 0.53536(7) 0.86254(17) 0.51841(11) 0.0169(3) Uani 1 1 d .
H12 H 0.5533 0.8470 0.5732 0.020 Uiso 1 1 calc R
C13 C 0.47986(7) 0.90666(18) 0.35790(11) 0.0178(3) Uani 1 1 d .
H13 H 0.4610 0.9220 0.3032 0.021 Uiso 1 1 calc R
C14 C 0.53053(7) 0.93554(17) 0.39312(11) 0.0166(3) Uani 1 1 d .
H27 H 0.5451 0.9693 0.3626 0.020 Uiso 1 1 calc R
C15 C 0.55894(6) 0.91275(16) 0.47522(10) 0.0140(3) Uani 1 1 d .
C16 C 0.61363(6) 0.94340(16) 0.52037(10) 0.0139(3) Uani 1 1 d .
C17 C 0.69346(7) 0.96219(19) 0.51483(12) 0.0205(4) Uani 1 1 d .
H22A H 0.7052 0.9829 0.5712 0.025 Uiso 1 1 calc R
H22B H 0.6986 1.0332 0.4877 0.025 Uiso 1 1 calc R
C18 C 0.72311(7) 0.85380(18) 0.50723(11) 0.0181(3) Uani 1 1 d .
C19 C 0.72801(7) 0.7463(2) 0.55042(11) 0.0211(4) Uani 1 1 d .
C20 C 0.75393(7) 0.64516(19) 0.54359(12) 0.0206(4) Uani 1 1 d .
C21 C 0.37456(7) 0.56777(17) 0.52572(10) 0.0167(3) Uani 1 1 d .
C22 C 0.34789(8) 0.58116(17) 0.57092(12) 0.0211(4) Uani 1 1 d .
H19 H 0.3307 0.6538 0.5676 0.025 Uiso 1 1 calc R
C23 C 0.34698(7) 0.48641(18) 0.62079(11) 0.0193(4) Uani 1 1 d .
H18 H 0.3284 0.4954 0.6494 0.023 Uiso 1 1 calc R
C24 C 0.40014(7) 0.45820(18) 0.53106(11) 0.0190(4) Uani 1 1 d .
H16 H 0.4171 0.4474 0.5000 0.023 Uiso 1 1 calc R
C25 C 0.40032(7) 0.36499(17) 0.58270(11) 0.0177(3) Uani 1 1 d .
H45 H 0.4183 0.2932 0.5871 0.021 Uiso 1 1 calc R
C26 C 0.37370(7) 0.37816(16) 0.62814(10) 0.0151(3) Uani 1 1 d .
C27 C 0.37457(7) 0.27604(17) 0.68419(10) 0.0152(3) Uani 1 1 d .
C28 C 0.37605(7) 0.67107(17) 0.47232(12) 0.0186(4) Uani 1 1 d .
Cd1 Cd 0.370301(4) 0.829975(11) 0.344031(7) 0.01290(5) Uani 1 1 d .
F1 F 0.01209(6) 0.70697(13) 0.18940(13) 0.0519(5) Uani 1 1 d .
F2 F 0.02034(5) 1.14148(12) 0.19868(9) 0.0324(3) Uani 1 1 d .
F3 F 0.70654(5) 0.74035(13) 0.60071(8) 0.0346(3) Uani 1 1 d .
F4 F 0.75658(5) 0.54352(12) 0.58693(8) 0.0324(3) Uani 1 1 d .
N1 N 0.28452(6) 0.84004(14) 0.30534(10) 0.0172(3) Uani 1 1 d .
N2 N 0.09730(6) 0.93461(16) 0.17419(12) 0.0256(4) Uani 1 1 d .
H2A H 0.1119 1.0034 0.1757 0.031 Uiso 1 1 calc R
N3 N 0.45695(6) 0.85770(14) 0.39918(9) 0.0160(3) Uani 1 1 d .
N4 N 0.64046(6) 0.93259(15) 0.47949(9) 0.0164(3) Uani 1 1 d .
H4A H 0.6259 0.9072 0.4305 0.020 Uiso 1 1 calc R
O1 O 0.10538(5) 0.73535(13) 0.20974(9) 0.0253(3) Uani 1 1 d .
O2 O 0.63133(5) 0.97388(12) 0.59258(8) 0.0173(3) Uani 1 1 d .
O3 O 0.37216(7) 0.77939(14) 0.49057(10) 0.0314(3) Uani 1 1 d .
O4 O 0.38058(6) 0.64260(13) 0.40942(8) 0.0231(3) Uani 1 1 d .
O5 O 0.36164(5) 0.30254(13) 0.73864(8) 0.0205(3) Uani 1 1 d .
O6 O 0.38854(6) 0.17106(11) 0.67313(8) 0.0194(3) Uani 1 1 d .
O7 O 0.35856(5) 0.98712(12) 0.25241(8) 0.0178(3) Uani 1 1 d .
O8 O 0.39395(11) 0.8752(2) 0.64604(14) 0.0660(7) Uani 1 1 d D
H8A H 0.3995 0.8249 0.6841 0.079 Uiso 1 1 d RD
H8B H 0.3949 0.8400 0.6058 0.079 Uiso 1 1 d RD
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'
F F 0.0171 0.0103 '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'
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
N1 C1 C2 122.95(18) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C5 119.02(18) . .
C1 C2 H2 120.5 . .
C5 C2 H2 120.5 . .
N1 C3 C4 123.06(18) . .
N1 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C5 C4 C3 118.76(18) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C2 118.33(17) . .
C4 C5 C6 123.98(17) . .
C2 C5 C6 117.62(16) . .
O1 C6 N2 121.86(17) . .
O1 C6 C5 119.60(17) . .
N2 C6 C5 118.53(16) . .
N2 C7 C8 113.03(18) . .
N2 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N2 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C10 C8 C9 115.7(2) . .
C10 C8 C7 120.94(19) . .
C9 C8 C7 123.34(19) . .
F1 C9 C9 117.81(13) . 2
F1 C9 C8 120.4(2) . .
C9 C9 C8 121.82(14) 2 .
F2 C10 C10 118.83(11) . 2
F2 C10 C8 118.91(19) . .
C10 C10 C8 122.26(12) 2 .
N3 C11 C12 122.92(17) . .
N3 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C11 C12 C15 118.96(17) . .
C11 C12 H12 120.5 . .
C15 C12 H12 120.5 . .
N3 C13 C14 123.13(17) . .
N3 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C15 118.52(16) . .
C13 C14 H27 120.7 . .
C15 C14 H27 120.7 . .
C12 C15 C14 118.61(16) . .
C12 C15 C16 118.02(15) . .
C14 C15 C16 123.34(16) . .
O2 C16 N4 124.09(16) . .
O2 C16 C15 119.50(15) . .
N4 C16 C15 116.39(15) . .
N4 C17 C18 110.53(15) . .
N4 C17 H22A 109.5 . .
C18 C17 H22A 109.5 . .
N4 C17 H22B 109.5 . .
C18 C17 H22B 109.5 . .
H22A C17 H22B 108.1 . .
C19 C18 C20 116.18(18) . 7_666
C19 C18 C17 121.01(17) . .
C20 C18 C17 122.80(18) 7_666 .
F3 C19 C20 118.98(18) . .
F3 C19 C18 118.65(17) . .
C20 C19 C18 122.37(17) . .
F4 C20 C19 118.86(17) . .
F4 C20 C18 119.69(18) . 7_666
C19 C20 C18 121.45(19) . 7_666
C24 C21 C22 119.18(16) . .
C24 C21 C28 120.33(16) . .
C22 C21 C28 120.49(17) . .
C23 C22 C21 120.46(17) . .
C23 C22 H19 119.8 . .
C21 C22 H19 119.8 . .
C22 C23 C26 120.55(17) . .
C22 C23 H18 119.7 . .
C26 C23 H18 119.7 . .
C25 C24 C21 120.23(17) . .
C25 C24 H16 119.9 . .
C21 C24 H16 119.9 . .
C24 C25 C26 120.71(17) . .
C24 C25 H45 119.6 . .
C26 C25 H45 119.6 . .
C23 C26 C25 118.82(16) . .
C23 C26 C27 121.28(16) . .
C25 C26 C27 119.90(16) . .
O6 C27 O5 125.19(16) . .
O6 C27 C26 117.15(15) . .
O5 C27 C26 117.66(16) . .
O3 C28 O4 122.75(17) . .
O3 C28 C21 119.37(18) . .
O4 C28 C21 117.88(16) . .
O4 Cd1 O7 165.84(5) . .
O4 Cd1 N1 94.18(5) . .
O7 Cd1 N1 87.37(5) . .
O4 Cd1 N3 91.25(5) . .
O7 Cd1 N3 90.10(5) . .
N1 Cd1 N3 167.60(5) . .
O4 Cd1 O5 80.62(5) . 6_565
O7 Cd1 O5 85.23(5) . 6_565
N1 Cd1 O5 94.28(5) . 6_565
N3 Cd1 O5 97.59(5) . 6_565
O4 Cd1 O2 122.68(5) . 5_676
O7 Cd1 O2 71.48(4) . 5_676
N1 Cd1 O2 81.50(5) . 5_676
N3 Cd1 O2 86.19(5) . 5_676
O5 Cd1 O2 156.45(5) 6_565 5_676
O4 Cd1 O3 50.79(5) . .
O7 Cd1 O3 143.15(5) . .
N1 Cd1 O3 81.28(5) . .
N3 Cd1 O3 93.63(5) . .
O5 Cd1 O3 130.31(5) 6_565 .
O2 Cd1 O3 72.21(4) 5_676 .
C3 N1 C1 117.76(16) . .
C3 N1 Cd1 119.73(12) . .
C1 N1 Cd1 122.43(13) . .
C6 N2 C7 120.74(17) . .
C6 N2 H2A 119.6 . .
C7 N2 H2A 119.6 . .
C13 N3 C11 117.85(16) . .
C13 N3 Cd1 123.22(12) . .
C11 N3 Cd1 118.53(12) . .
C16 N4 C17 122.38(15) . .
C16 N4 H4A 118.8 . .
C17 N4 H4A 118.8 . .
C16 O2 Cd1 131.21(12) . 5_676
C28 O3 Cd1 83.29(12) . .
C28 O4 Cd1 102.89(12) . .
C27 O5 Cd1 124.46(12) . 6_566
H8A O8 H8B 111.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.342(2) .
C1 C2 1.386(3) .
C1 H1 0.9300 .
C2 C5 1.393(3) .
C2 H2 0.9300 .
C3 N1 1.341(2) .
C3 C4 1.391(3) .
C3 H3 0.9300 .
C4 C5 1.390(3) .
C4 H4 0.9300 .
C5 C6 1.505(2) .
C6 O1 1.233(2) .
C6 N2 1.335(3) .
C7 N2 1.467(2) .
C7 C8 1.518(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C10 1.388(3) .
C8 C9 1.394(3) .
C9 F1 1.347(3) .
C9 C9 1.387(5) 2
C10 F2 1.349(2) .
C10 C10 1.379(4) 2
C11 N3 1.346(2) .
C11 C12 1.389(3) .
C11 H11 0.9300 .
C12 C15 1.394(2) .
C12 H12 0.9300 .
C13 N3 1.345(2) .
C13 C14 1.393(2) .
C13 H13 0.9300 .
C14 C15 1.397(2) .
C14 H27 0.9300 .
C15 C16 1.506(2) .
C16 O2 1.246(2) .
C16 N4 1.333(2) .
C17 N4 1.456(2) .
C17 C18 1.519(3) .
C17 H22A 0.9700 .
C17 H22B 0.9700 .
C18 C19 1.387(3) .
C18 C20 1.393(3) 7_666
C19 F3 1.350(2) .
C19 C20 1.383(3) .
C20 F4 1.348(2) .
C20 C18 1.393(3) 7_666
C21 C24 1.395(3) .
C21 C22 1.400(3) .
C21 C28 1.512(2) .
C22 C23 1.393(3) .
C22 H19 0.9300 .
C23 C26 1.395(3) .
C23 H18 0.9300 .
C24 C25 1.393(3) .
C24 H16 0.9300 .
C25 C26 1.402(2) .
C25 H45 0.9300 .
C26 C27 1.514(2) .
C27 O6 1.263(2) .
C27 O5 1.266(2) .
C28 O3 1.245(2) .
C28 O4 1.272(2) .
Cd1 O4 2.3201(14) .
Cd1 O7 2.3238(13) .
Cd1 N1 2.3393(16) .
Cd1 N3 2.3438(15) .
Cd1 O5 2.3487(13) 6_565
Cd1 O2 2.4461(13) 5_676
Cd1 O3 2.7511(16) .
N2 H2A 0.8600 .
N4 H4A 0.8600 .
O2 Cd1 2.4461(13) 5_676
O5 Cd1 2.3487(13) 6_566
O8 H8A 0.8499 .
O8 H8B 0.8501 .
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
N2 H2A O4 0.86 2.27 2.979(2) 139.8 4
N2 H2A O5 0.86 2.55 3.243(2) 138.8 7_566
O8 H8A O1 0.85 2.14 2.927(3) 153.3 7_566
N4 H4A O6 0.86 1.97 2.803(2) 163.8 5_666
O8 H8B O3 0.85 2.04 2.857(3) 159.8 .
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
N1 C1 C2 C5 -0.2(3) . .
N1 C3 C4 C5 -0.1(3) . .
C3 C4 C5 C2 2.8(3) . .
C3 C4 C5 C6 -174.01(18) . .
C1 C2 C5 C4 -2.6(3) . .
C1 C2 C5 C6 174.35(18) . .
C4 C5 C6 O1 161.08(19) . .
C2 C5 C6 O1 -15.7(3) . .
C4 C5 C6 N2 -18.0(3) . .
C2 C5 C6 N2 165.20(19) . .
N2 C7 C8 C10 85.8(2) . .
N2 C7 C8 C9 -93.5(2) . .
C10 C8 C9 F1 173.9(2) . .
C7 C8 C9 F1 -6.8(3) . .
C10 C8 C9 C9 -4.9(4) . 2
C7 C8 C9 C9 174.5(3) . 2
C9 C8 C10 F2 -179.56(19) . .
C7 C8 C10 F2 1.1(3) . .
C9 C8 C10 C10 -0.7(3) . 2
C7 C8 C10 C10 180.0(2) . 2
N3 C11 C12 C15 -0.6(3) . .
N3 C13 C14 C15 -0.1(3) . .
C11 C12 C15 C14 0.5(3) . .
C11 C12 C15 C16 178.61(16) . .
C13 C14 C15 C12 -0.2(3) . .
C13 C14 C15 C16 -178.21(16) . .
C12 C15 C16 O2 -30.2(2) . .
C14 C15 C16 O2 147.82(18) . .
C12 C15 C16 N4 148.16(17) . .
C14 C15 C16 N4 -33.9(2) . .
N4 C17 C18 C19 -68.6(2) . .
N4 C17 C18 C20 110.4(2) . 7_666
C20 C18 C19 F3 179.89(17) 7_666 .
C17 C18 C19 F3 -1.1(3) . .
C20 C18 C19 C20 -0.3(3) 7_666 .
C17 C18 C19 C20 178.69(18) . .
F3 C19 C20 F4 0.5(3) . .
C18 C19 C20 F4 -179.30(18) . .
F3 C19 C20 C18 -179.88(18) . 7_666
C18 C19 C20 C18 0.3(3) . 7_666
C24 C21 C22 C23 0.2(3) . .
C28 C21 C22 C23 -179.31(18) . .
C21 C22 C23 C26 1.7(3) . .
C22 C21 C24 C25 -2.0(3) . .
C28 C21 C24 C25 177.49(17) . .
C21 C24 C25 C26 1.9(3) . .
C22 C23 C26 C25 -1.8(3) . .
C22 C23 C26 C27 177.89(17) . .
C24 C25 C26 C23 0.0(3) . .
C24 C25 C26 C27 -179.72(17) . .
C23 C26 C27 O6 162.73(17) . .
C25 C26 C27 O6 -17.6(2) . .
C23 C26 C27 O5 -17.8(3) . .
C25 C26 C27 O5 161.94(17) . .
C24 C21 C28 O3 -150.6(2) . .
C22 C21 C28 O3 28.9(3) . .
C24 C21 C28 O4 30.4(3) . .
C22 C21 C28 O4 -150.17(19) . .
C4 C3 N1 C1 -2.8(3) . .
C4 C3 N1 Cd1 173.99(15) . .
C2 C1 N1 C3 2.9(3) . .
C2 C1 N1 Cd1 -173.73(15) . .
O4 Cd1 N1 C3 -175.90(14) . .
O7 Cd1 N1 C3 -10.01(14) . .
N3 Cd1 N1 C3 68.4(3) . .
O5 Cd1 N1 C3 -95.02(14) 6_565 .
O2 Cd1 N1 C3 61.66(14) 5_676 .
O3 Cd1 N1 C3 134.83(15) . .
O4 Cd1 N1 C1 0.72(16) . .
O7 Cd1 N1 C1 166.61(15) . .
N3 Cd1 N1 C1 -115.0(3) . .
O5 Cd1 N1 C1 81.60(15) 6_565 .
O2 Cd1 N1 C1 -121.73(16) 5_676 .
O3 Cd1 N1 C1 -48.56(15) . .
O1 C6 N2 C7 -2.2(3) . .
C5 C6 N2 C7 176.82(18) . .
C8 C7 N2 C6 76.6(2) . .
C14 C13 N3 C11 0.1(3) . .
C14 C13 N3 Cd1 172.73(14) . .
C12 C11 N3 C13 0.3(3) . .
C12 C11 N3 Cd1 -172.76(14) . .
O4 Cd1 N3 C13 141.13(14) . .
O7 Cd1 N3 C13 -24.77(14) . .
N1 Cd1 N3 C13 -102.9(3) . .
O5 Cd1 N3 C13 60.42(15) 6_565 .
O2 Cd1 N3 C13 -96.21(14) 5_676 .
O3 Cd1 N3 C13 -168.09(14) . .
O4 Cd1 N3 C11 -46.25(14) . .
O7 Cd1 N3 C11 147.85(13) . .
N1 Cd1 N3 C11 69.8(3) . .
O5 Cd1 N3 C11 -126.95(13) 6_565 .
O2 Cd1 N3 C11 76.42(13) 5_676 .
O3 Cd1 N3 C11 4.54(14) . .
O2 C16 N4 C17 -3.4(3) . .
C15 C16 N4 C17 178.38(16) . .
C18 C17 N4 C16 125.43(18) . .
N4 C16 O2 Cd1 101.83(19) . 5_676
C15 C16 O2 Cd1 -80.0(2) . 5_676
O4 C28 O3 Cd1 5.05(19) . .
C21 C28 O3 Cd1 -173.94(17) . .
O4 Cd1 O3 C28 -3.00(11) . .
O7 Cd1 O3 C28 173.33(11) . .
N1 Cd1 O3 C28 99.73(13) . .
N3 Cd1 O3 C28 -91.65(13) . .
O5 Cd1 O3 C28 11.51(15) 6_565 .
O2 Cd1 O3 C28 -176.46(13) 5_676 .
O3 C28 O4 Cd1 -6.1(2) . .
C21 C28 O4 Cd1 172.90(14) . .
O7 Cd1 O4 C28 -167.99(18) . .
N1 Cd1 O4 C28 -72.18(13) . .
N3 Cd1 O4 C28 96.66(12) . .
O5 Cd1 O4 C28 -165.84(13) 6_565 .
O2 Cd1 O4 C28 10.40(14) 5_676 .
O3 Cd1 O4 C28 2.99(11) . .
O6 C27 O5 Cd1 8.5(3) . 6_566
C26 C27 O5 Cd1 -170.97(11) . 6_566
