#------------------------------------------------------------------------------
#$Date: 2019-11-16 05:02:29 +0200 (Sat, 16 Nov 2019) $
#$Revision: 227930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701953.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_7701953
loop_
_publ_author_name
'Kan, Wei-Qiu'
'He, Yuan-Chun'
'Wen, Shizheng'
'Zhao, Pu Su'
_publ_section_title
;
 A series of host-guest coordination polymers containing viologens:
 syntheses, crystal Structures, thermo/photochromism and influence factors
 of the thermo/photochromic behaviors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03929E
_journal_year                    2019
_chemical_formula_moiety         'C29 H22 Cd N O7,2(H2 O)'
_chemical_formula_sum            'C29 H26 Cd N O9'
_chemical_formula_weight         644.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.271(3)
_cell_angle_beta                 93.539(3)
_cell_angle_gamma                112.827(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3139(6)
_cell_length_b                   11.5987(7)
_cell_length_c                   12.5480(9)
_cell_measurement_reflns_used    8535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7845
_cell_measurement_theta_min      3.0103
_cell_volume                     1311.80(15)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28502
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                3856
_reflns_number_total             4658
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9dt03929e2.cif
_cod_data_source_block           compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1311.80(14)
_cod_database_code               7701953
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
Cd1 Cd 0.58276(2) 0.36729(2) 0.943193(19) 0.01406(7) Uani 1 1 d .
C1 C 0.5382(3) 0.2823(3) 1.1644(2) 0.0145(6) Uani 1 1 d .
C2 C 0.5953(3) 0.2319(3) 1.2479(2) 0.0152(6) Uani 1 1 d .
C3 C 0.5811(3) 0.1023(3) 1.2098(3) 0.0207(7) Uani 1 1 d .
H3 H 0.5317 0.0499 1.1374 0.025 Uiso 1 1 calc R
C4 C 0.6384(3) 0.0500(3) 1.2768(3) 0.0254(8) Uani 1 1 d .
H4 H 0.6264 -0.0370 1.2507 0.030 Uiso 1 1 calc R
C5 C 0.7138(4) 0.1292(3) 1.3833(3) 0.0329(8) Uani 1 1 d .
H5 H 0.7555 0.0964 1.4287 0.039 Uiso 1 1 calc R
C6 C 0.7275(3) 0.2575(3) 1.4225(3) 0.0268(8) Uani 1 1 d .
H6 H 0.7788 0.3097 1.4944 0.032 Uiso 1 1 calc R
C7 C 0.6664(3) 0.3107(3) 1.3574(3) 0.0191(7) Uani 1 1 d .
C8 C 0.6836(3) 0.4490(3) 1.4092(2) 0.0152(6) Uani 1 1 d .
C9 C 0.7202(3) 0.5434(3) 1.3534(3) 0.0187(7) Uani 1 1 d .
H9 H 0.7321 0.5206 1.2791 0.022 Uiso 1 1 calc R
C10 C 0.7391(3) 0.6716(3) 1.4083(2) 0.0182(7) Uani 1 1 d .
H10 H 0.7647 0.7339 1.3705 0.022 Uiso 1 1 calc R
C11 C 0.7201(3) 0.7073(3) 1.5192(2) 0.0163(6) Uani 1 1 d .
C12 C 0.6821(3) 0.6128(3) 1.5734(2) 0.0182(7) Uani 1 1 d .
H12 H 0.6684 0.6348 1.6473 0.022 Uiso 1 1 calc R
C13 C 0.6644(3) 0.4864(3) 1.5189(2) 0.0200(7) Uani 1 1 d .
H13 H 0.6386 0.4245 1.5571 0.024 Uiso 1 1 calc R
C14 C 0.7409(3) 0.8443(3) 1.5802(2) 0.0196(7) Uani 1 1 d .
H14A H 0.7247 0.8871 1.5272 0.024 Uiso 1 1 calc R
H14B H 0.6738 0.8426 1.6313 0.024 Uiso 1 1 calc R
C15 C 0.9241(3) 1.0382(3) 1.7146(2) 0.0150(6) Uani 1 1 d .
C16 C 1.0681(3) 1.1067(3) 1.7622(2) 0.0140(6) Uani 1 1 d .
H16 H 1.1305 1.0677 1.7431 0.017 Uiso 1 1 calc R
C17 C 1.1204(3) 1.2326(3) 1.8380(2) 0.0109(6) Uani 1 1 d .
C18 C 1.0270(3) 1.2914(3) 1.8677(2) 0.0115(6) Uani 1 1 d .
H18 H 1.0613 1.3764 1.9176 0.014 Uiso 1 1 calc R
C19 C 0.8824(3) 1.2214(3) 1.8216(2) 0.0114(6) Uani 1 1 d .
C20 C 0.8300(3) 1.0959(3) 1.7432(2) 0.0140(6) Uani 1 1 d .
H20 H 0.7335 1.0514 1.7104 0.017 Uiso 1 1 calc R
C21 C 0.7769(3) 1.2777(3) 1.8602(2) 0.0139(6) Uani 1 1 d .
C22 C 1.2774(3) 1.3051(3) 1.8879(2) 0.0137(6) Uani 1 1 d .
C23 C 1.0055(3) 0.9374(3) 1.9703(2) 0.0150(6) Uani 1 1 d .
C24 C 0.8873(3) 0.8235(3) 1.9135(3) 0.0219(7) Uani 1 1 d .
H24 H 0.7970 0.8236 1.9091 0.026 Uiso 1 1 calc R
C25 C 0.9010(3) 0.7099(3) 1.8632(3) 0.0233(7) Uani 1 1 d .
H25 H 0.8199 0.6336 1.8251 0.028 Uiso 1 1 calc R
C26 C 1.1470(3) 0.8154(3) 1.9229(3) 0.0217(7) Uani 1 1 d .
H26 H 1.2357 0.8120 1.9268 0.026 Uiso 1 1 calc R
C27 C 1.1391(3) 0.9321(3) 1.9737(3) 0.0214(7) Uani 1 1 d .
H27 H 1.2220 1.0073 2.0102 0.026 Uiso 1 1 calc R
C28 C 1.0414(3) 0.5801(3) 1.8185(3) 0.0222(7) Uani 1 1 d .
H28A H 1.1416 0.5967 1.8230 0.027 Uiso 1 1 calc R
H28B H 1.0001 0.5217 1.8622 0.027 Uiso 1 1 calc R
C29 C 0.9674(4) 0.5142(4) 1.6995(3) 0.0414(10) Uani 1 1 d .
H29A H 0.9773 0.4333 1.6711 0.062 Uiso 1 1 calc R
H29B H 1.0093 0.5709 1.6556 0.062 Uiso 1 1 calc R
H29C H 0.8677 0.4959 1.6947 0.062 Uiso 1 1 calc R
N1 N 1.0303(2) 0.7072(2) 1.86834(19) 0.0145(5) Uani 1 1 d .
O1 O 0.5960(2) 0.2784(2) 1.07881(17) 0.0222(5) Uani 1 1 d .
O2 O 0.4422(2) 0.32013(19) 1.18305(17) 0.0208(5) Uani 1 1 d .
O3 O 0.88524(19) 0.91458(18) 1.64178(17) 0.0208(5) Uani 1 1 d .
O4 O 0.64587(19) 1.21034(19) 1.81737(17) 0.0192(5) Uani 1 1 d .
O5 O 0.82186(19) 1.38716(18) 1.93569(17) 0.0181(5) Uani 1 1 d .
O6 O 1.3277(2) 1.42473(19) 1.93990(19) 0.0283(5) Uani 1 1 d .
O7 O 1.35155(19) 1.23978(19) 1.87328(18) 0.0232(5) Uani 1 1 d .
O1W O 0.59279(16) 0.45496(15) 0.79404(13) 0.0207(5) Uani 1 1 d D
H1A H 0.5708 0.5199 0.8047 0.031 Uiso 1 1 d RD
H1B H 0.5467 0.3911 0.7355 0.031 Uiso 1 1 d RD
O2W O 0.51899(16) 1.20681(15) 1.61704(13) 0.0481(7) Uani 1 1 d RD
H2A H 0.5555 1.1891 1.6695 0.072 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'
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
O7 Cd1 O1 95.63(8) 1_444 .
O7 Cd1 O6 125.33(7) 1_444 2_778
O1 Cd1 O6 94.73(8) . 2_778
O7 Cd1 O1W 88.60(7) 1_444 .
O1 Cd1 O1W 172.87(6) . .
O6 Cd1 O1W 87.44(7) 2_778 .
O7 Cd1 O5 145.01(7) 1_444 1_544
O1 Cd1 O5 84.35(7) . 1_544
O6 Cd1 O5 89.39(7) 2_778 1_544
O1W Cd1 O5 88.89(6) . 1_544
O7 Cd1 O4 90.20(7) 1_444 1_544
O1 Cd1 O4 90.35(7) . 1_544
O6 Cd1 O4 143.21(7) 2_778 1_544
O1W Cd1 O4 83.89(6) . 1_544
O5 Cd1 O4 54.84(6) 1_544 1_544
O7 Cd1 C21 117.65(8) 1_444 1_544
O1 Cd1 C21 86.13(7) . 1_544
O6 Cd1 C21 116.52(8) 2_778 1_544
O1W Cd1 C21 86.82(7) . 1_544
O5 Cd1 C21 27.36(7) 1_544 1_544
O4 Cd1 C21 27.50(7) 1_544 1_544
O2 C1 O1 126.4(3) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 113.3(2) . .
C3 C2 C7 119.7(3) . .
C3 C2 C1 117.2(3) . .
C7 C2 C1 123.0(2) . .
C4 C3 C2 121.7(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 C4 C3 118.8(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 121.9(3) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 117.7(3) . .
C6 C7 C8 117.6(3) . .
C2 C7 C8 124.6(3) . .
C13 C8 C9 117.8(3) . .
C13 C8 C7 118.5(3) . .
C9 C8 C7 123.7(3) . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 120.6(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 118.5(2) . .
C12 C11 C14 119.8(3) . .
C10 C11 C14 121.7(3) . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 121.9(3) . .
C12 C13 H13 119.0 . .
C8 C13 H13 119.0 . .
O3 C14 C11 107.7(2) . .
O3 C14 H14A 110.2 . .
C11 C14 H14A 110.2 . .
O3 C14 H14B 110.2 . .
C11 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
O3 C15 C16 115.5(2) . .
O3 C15 C20 124.7(2) . .
C16 C15 C20 119.8(2) . .
C15 C16 C17 120.9(2) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C18 119.8(2) . .
C16 C17 C22 119.8(2) . .
C18 C17 C22 120.3(2) . .
C19 C18 C17 119.1(2) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 121.2(2) . .
C18 C19 C21 120.2(2) . .
C20 C19 C21 118.5(2) . .
C15 C20 C19 119.1(2) . .
C15 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
O5 C21 O4 122.5(2) . .
O5 C21 C19 119.1(2) . .
O4 C21 C19 118.4(2) . .
O5 C21 Cd1 61.19(12) . 1_566
O4 C21 Cd1 61.39(13) . 1_566
C19 C21 Cd1 175.0(2) . 1_566
O6 C22 O7 123.3(3) . .
O6 C22 C17 119.4(2) . .
O7 C22 C17 117.2(2) . .
C24 C23 C27 117.4(2) . .
C24 C23 C23 122.3(3) . 2_779
C27 C23 C23 120.3(3) . 2_779
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N1 C25 C24 120.8(3) . .
N1 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
N1 C26 C27 121.3(2) . .
N1 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C23 119.7(3) . .
C26 C27 H27 120.1 . .
C23 C27 H27 120.1 . .
C29 C28 N1 112.4(2) . .
C29 C28 H28A 109.1 . .
N1 C28 H28A 109.1 . .
C29 C28 H28B 109.1 . .
N1 C28 H28B 109.1 . .
H28A C28 H28B 107.9 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 N1 C25 120.2(2) . .
C26 N1 C28 120.1(2) . .
C25 N1 C28 119.7(2) . .
C1 O1 Cd1 129.40(17) . .
C15 O3 C14 118.11(19) . .
C21 O4 Cd1 91.11(15) . 1_566
C21 O5 Cd1 91.44(15) . 1_566
C22 O6 Cd1 171.7(2) . 2_778
C22 O7 Cd1 111.68(17) . 1_666
Cd1 O1W H1A 115.6 . .
Cd1 O1W H1B 106.8 . .
H1A O1W H1B 115.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.2283(19) 1_444
Cd1 O1 2.232(2) .
Cd1 O6 2.250(2) 2_778
Cd1 O1W 2.3436(16) .
Cd1 O5 2.3964(17) 1_544
Cd1 O4 2.4005(17) 1_544
Cd1 C21 2.734(2) 1_544
C1 O2 1.241(3) .
C1 O1 1.259(3) .
C1 C2 1.518(4) .
C2 C3 1.396(4) .
C2 C7 1.398(4) .
C3 C4 1.383(4) .
C3 H3 0.9300 .
C4 C5 1.379(4) .
C4 H4 0.9300 .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.397(4) .
C6 H6 0.9300 .
C7 C8 1.497(4) .
C8 C13 1.381(4) .
C8 C9 1.396(4) .
C9 C10 1.393(4) .
C9 H9 0.9300 .
C10 C11 1.392(4) .
C10 H10 0.9300 .
C11 C12 1.381(4) .
C11 C14 1.495(4) .
C12 C13 1.378(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.436(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.367(3) .
C15 C16 1.385(4) .
C15 C20 1.393(3) .
C16 C17 1.386(4) .
C16 H16 0.9300 .
C17 C18 1.398(3) .
C17 C22 1.504(4) .
C18 C19 1.387(4) .
C18 H18 0.9300 .
C19 C20 1.396(4) .
C19 C21 1.515(3) .
C20 H20 0.9300 .
C21 O5 1.257(3) .
C21 O4 1.263(3) .
C21 Cd1 2.734(2) 1_566
C22 O6 1.242(3) .
C22 O7 1.260(3) .
C23 C24 1.374(4) .
C23 C27 1.401(4) .
C23 C23 1.500(5) 2_779
C24 C25 1.368(4) .
C24 H24 0.9300 .
C25 N1 1.344(3) .
C25 H25 0.9300 .
C26 N1 1.329(4) .
C26 C27 1.372(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.485(4) .
C28 N1 1.494(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O4 Cd1 2.4005(17) 1_566
O5 Cd1 2.3964(17) 1_566
O6 Cd1 2.250(2) 2_778
O7 Cd1 2.2283(19) 1_666
O1W H1A 0.8486 .
O1W H1B 0.8430 .
O2W H2A 0.8471 .
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
O2 C1 C2 C3 119.6(3) . .
O1 C1 C2 C3 -59.3(3) . .
O2 C1 C2 C7 -63.6(4) . .
O1 C1 C2 C7 117.5(3) . .
C7 C2 C3 C4 -1.4(4) . .
C1 C2 C3 C4 175.4(3) . .
C2 C3 C4 C5 -1.2(5) . .
C3 C4 C5 C6 1.9(5) . .
C4 C5 C6 C7 0.2(5) . .
C5 C6 C7 C2 -2.8(5) . .
C5 C6 C7 C8 178.1(3) . .
C3 C2 C7 C6 3.4(4) . .
C1 C2 C7 C6 -173.3(3) . .
C3 C2 C7 C8 -177.6(3) . .
C1 C2 C7 C8 5.8(4) . .
C6 C7 C8 C13 -43.3(4) . .
C2 C7 C8 C13 137.6(3) . .
C6 C7 C8 C9 135.7(3) . .
C2 C7 C8 C9 -43.4(4) . .
C13 C8 C9 C10 1.2(4) . .
C7 C8 C9 C10 -177.8(2) . .
C8 C9 C10 C11 -0.8(4) . .
C9 C10 C11 C12 0.0(4) . .
C9 C10 C11 C14 179.5(2) . .
C10 C11 C12 C13 0.4(4) . .
C14 C11 C12 C13 -179.2(2) . .
C11 C12 C13 C8 0.1(4) . .
C9 C8 C13 C12 -0.9(4) . .
C7 C8 C13 C12 178.2(3) . .
C12 C11 C14 O3 85.2(3) . .
C10 C11 C14 O3 -94.3(3) . .
O3 C15 C16 C17 -179.5(2) . .
C20 C15 C16 C17 -0.2(4) . .
C15 C16 C17 C18 0.4(4) . .
C15 C16 C17 C22 -179.6(3) . .
C16 C17 C18 C19 1.0(4) . .
C22 C17 C18 C19 -179.0(2) . .
C17 C18 C19 C20 -2.6(4) . .
C17 C18 C19 C21 174.4(2) . .
O3 C15 C20 C19 177.9(3) . .
C16 C15 C20 C19 -1.4(4) . .
C18 C19 C20 C15 2.8(4) . .
C21 C19 C20 C15 -174.2(3) . .
C18 C19 C21 O5 -1.2(4) . .
C20 C19 C21 O5 175.8(3) . .
C18 C19 C21 O4 -179.2(3) . .
C20 C19 C21 O4 -2.1(4) . .
C16 C17 C22 O6 167.6(3) . .
C18 C17 C22 O6 -12.4(4) . .
C16 C17 C22 O7 -11.8(4) . .
C18 C17 C22 O7 168.2(3) . .
C27 C23 C24 C25 0.4(5) . .
C23 C23 C24 C25 -177.9(3) 2_779 .
C23 C24 C25 N1 0.0(5) . .
N1 C26 C27 C23 1.3(5) . .
C24 C23 C27 C26 -1.0(5) . .
C23 C23 C27 C26 177.3(3) 2_779 .
C27 C26 N1 C25 -0.9(5) . .
C27 C26 N1 C28 -177.1(3) . .
C24 C25 N1 C26 0.2(5) . .
C24 C25 N1 C28 176.4(3) . .
C29 C28 N1 C26 -130.3(3) . .
C29 C28 N1 C25 53.5(4) . .
O2 C1 O1 Cd1 12.1(4) . .
C2 C1 O1 Cd1 -169.10(17) . .
O7 Cd1 O1 C1 -67.0(2) 1_444 .
O6 Cd1 O1 C1 59.2(2) 2_778 .
O5 Cd1 O1 C1 148.1(2) 1_544 .
O4 Cd1 O1 C1 -157.2(2) 1_544 .
C21 Cd1 O1 C1 175.6(2) 1_544 .
C16 C15 O3 C14 -173.2(3) . .
C20 C15 O3 C14 7.5(4) . .
C11 C14 O3 C15 -172.6(2) . .
O5 C21 O4 Cd1 -3.5(3) . 1_566
C19 C21 O4 Cd1 174.3(2) . 1_566
O4 C21 O5 Cd1 3.5(3) . 1_566
C19 C21 O5 Cd1 -174.3(2) . 1_566
O6 C22 O7 Cd1 -3.2(4) . 1_666
C17 C22 O7 Cd1 176.13(19) . 1_666
