#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:48:48 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700152.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_7700152
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 Structural diversity, magnetic property, or luminescence sensing of
 Co(ii) and Cd(ii) coordination polymers derived from designed
 3,3'-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10220
_journal_page_last               10234
_journal_paper_doi               10.1039/c9dt01736d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C33 H22 Cd N4 O8'
_chemical_formula_weight         714.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                111.600(8)
_cell_angle_beta                 107.093(8)
_cell_angle_gamma                97.355(9)
_cell_formula_units_Z            2
_cell_length_a                   10.450(2)
_cell_length_b                   12.239(3)
_cell_length_c                   12.888(3)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.67
_cell_measurement_theta_min      3.04
_cell_volume                     1412.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54105
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.396
_diffrn_reflns_theta_min         3.038
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7471
_exptl_transmission_factor_min   0.6942
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         13659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0457P)²+0.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9954
_reflns_number_total             13659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01736d2.cif
_cod_data_source_block           cd+z19-2_pl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700150--7700154.cif.
;
_cod_database_code               7700152
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.97233(2) 0.36249(2) 1.36129(2) 0.02750(4) Uani 1 1 d . .
C1 C 0.89159(14) 0.12170(12) 1.18981(12) 0.0271(2) Uani 1 1 d . .
C2 C 0.86874(13) -0.00697(12) 1.10167(11) 0.0257(2) Uani 1 1 d . .
C3 C 0.73948(14) -0.07507(13) 1.01209(12) 0.0295(3) Uani 1 1 d . .
H3 H 0.6627 -0.0436 1.0078 0.035 Uiso 1 1 calc R U
C4 C 0.72755(13) -0.19044(14) 0.92967(11) 0.0315(3) Uani 1 1 d . .
C5 C 0.83810(15) -0.24159(14) 0.93363(12) 0.0333(3) Uani 1 1 d . .
H5 H 0.8277 -0.3192 0.8768 0.040 Uiso 1 1 calc R U
C6 C 0.96548(14) -0.17323(13) 1.02539(12) 0.0305(3) Uani 1 1 d . .
C7 C 0.98179(13) -0.05645(12) 1.10833(12) 0.0281(3) Uani 1 1 d . .
H7 H 1.0681 -0.0113 1.1683 0.034 Uiso 1 1 calc R U
C8 C 1.18476(16) -0.18286(14) 1.13548(15) 0.0366(3) Uani 1 1 d . .
C9 C 1.1694(2) -0.20788(19) 1.2282(2) 0.0522(5) Uani 1 1 d . .
H9 H 1.0833 -0.2493 1.2199 0.063 Uiso 1 1 calc R U
C10 C 1.2825(2) -0.1710(2) 1.3326(2) 0.0615(5) Uani 1 1 d . .
H10 H 1.2729 -0.1874 1.3953 0.074 Uiso 1 1 calc R U
C11 C 1.4099(2) -0.1099(2) 1.34433(17) 0.0506(4) Uani 1 1 d . .
H11 H 1.4869 -0.0878 1.4138 0.061 Uiso 1 1 calc R U
C12 C 1.42400(15) -0.08117(14) 1.25330(14) 0.0357(3) Uani 1 1 d . .
C13 C 1.31012(15) -0.11844(13) 1.14717(14) 0.0328(3) Uani 1 1 d . .
H13 H 1.3187 -0.1001 1.0852 0.039 Uiso 1 1 calc R U
C14 C 1.56183(17) -0.00920(16) 1.27101(17) 0.0425(4) Uani 1 1 d . .
C15 C 0.55712(13) -0.27750(12) 0.72945(11) 0.0271(3) Uani 1 1 d . .
C16 C 0.42069(13) -0.34434(12) 0.65807(11) 0.0263(2) Uani 1 1 d . .
H16 H 0.3630 -0.3714 0.6915 0.032 Uiso 1 1 calc R U
C17 C 0.37041(13) -0.37077(13) 0.53705(12) 0.0281(3) Uani 1 1 d . .
C18 C 0.22662(14) -0.45171(13) 0.45910(12) 0.0308(3) Uani 1 1 d . .
C19 C 0.45598(17) -0.32606(19) 0.48931(14) 0.0472(4) Uani 1 1 d . .
H19 H 0.4230 -0.3430 0.4082 0.057 Uiso 1 1 calc R U
C20 C 0.59041(17) -0.2563(2) 0.56246(15) 0.0513(5) Uani 1 1 d . .
H20 H 0.6460 -0.2242 0.5304 0.062 Uiso 1 1 calc R U
C21 C 0.64379(15) -0.23329(16) 0.68293(14) 0.0385(3) Uani 1 1 d . .
H21 H 0.7355 -0.1893 0.7310 0.046 Uiso 1 1 calc R U
C22 C 0.92397(17) 0.50189(16) 1.18151(15) 0.0401(4) Uani 1 1 d . .
H22 H 1.0135 0.5532 1.2244 0.048 Uiso 1 1 calc R U
C23 C 0.83216(17) 0.50205(16) 1.08238(15) 0.0404(4) Uani 1 1 d . .
H23 H 0.8465 0.5525 1.0454 0.049 Uiso 1 1 calc R U
C24 C 0.73953(15) 0.36269(13) 1.12634(11) 0.0286(3) Uani 1 1 d . .
H24 H 0.6764 0.2992 1.1228 0.034 Uiso 1 1 calc R U
C25 C 0.58593(14) 0.37938(12) 0.94786(11) 0.0265(2) Uani 1 1 d . .
C26 C 0.46970(16) 0.30125(15) 0.93641(13) 0.0357(3) Uani 1 1 d . .
H26 H 0.4743 0.2715 0.9939 0.043 Uiso 1 1 calc R U
C27 C 0.34599(16) 0.26666(15) 0.83981(14) 0.0361(3) Uani 1 1 d . .
H27 H 0.2683 0.2134 0.8323 0.043 Uiso 1 1 calc R U
C28 C 0.33844(14) 0.31155(13) 0.75479(11) 0.0283(3) Uani 1 1 d . .
C29 C 0.45457(17) 0.39176(16) 0.76774(13) 0.0373(3) Uani 1 1 d . .
H29 H 0.4494 0.4233 0.7115 0.045 Uiso 1 1 calc R U
C30 C 0.57821(16) 0.42541(15) 0.86368(13) 0.0364(3) Uani 1 1 d . .
H30 H 0.6559 0.4789 0.8715 0.044 Uiso 1 1 calc R U
C31 C 0.17363(16) 0.34098(14) 0.59172(13) 0.0348(3) Uani 1 1 d . .
H31 H 0.2279 0.4161 0.6080 0.042 Uiso 1 1 calc R U
C32 C 0.1036(2) 0.17353(19) 0.6057(2) 0.0646(7) Uani 1 1 d . .
H32 H 0.0980 0.1111 0.6303 0.077 Uiso 1 1 calc R U
C33 C 0.0060(2) 0.18186(19) 0.51408(19) 0.0618(6) Uani 1 1 d . .
H33 H -0.0790 0.1246 0.4648 0.074 Uiso 1 1 calc R U
N1 N 0.86542(13) 0.41488(11) 1.20914(10) 0.0308(2) Uani 1 1 d . .
N2 N 0.71332(12) 0.41271(11) 1.04710(10) 0.0277(2) Uani 1 1 d . .
N3 N 0.21183(13) 0.27568(12) 0.65439(11) 0.0327(3) Uani 1 1 d . .
N4 N 0.05118(14) 0.28645(12) 0.50503(11) 0.0371(3) Uani 1 1 d . .
O1 O 0.79065(12) 0.15822(10) 1.21302(12) 0.0407(3) Uani 1 1 d . .
O2 O 1.01193(10) 0.19030(9) 1.23914(9) 0.0353(2) Uani 1 1 d . .
O3 O 0.59490(11) -0.26016(12) 0.84721(9) 0.0436(3) Uani 1 1 d . .
O4 O 0.14239(10) -0.46439(10) 0.51095(10) 0.0336(2) Uani 1 1 d . .
O5 O 0.19521(13) -0.50869(14) 0.35014(10) 0.0559(4) Uani 1 1 d . .
O6 O 1.07366(12) -0.22675(11) 1.02634(11) 0.0459(3) Uani 1 1 d . .
O7 O 1.55774(12) 0.02159(13) 1.18363(13) 0.0494(3) Uani 1 1 d . .
H7A H 1.6352 0.0612 1.1975 0.074 Uiso 1 1 calc R U
O8 O 1.66624(15) 0.01517(17) 1.35700(15) 0.0746(5) 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
O2 Cd1 N1 95.32(5) . .
O2 Cd1 O4 125.50(4) . 1_666
N1 Cd1 O4 106.50(4) . 1_666
O2 Cd1 N4 82.43(5) . 1_656
N1 Cd1 N4 171.63(4) . 1_656
O4 Cd1 N4 81.21(5) 1_666 1_656
O2 Cd1 O4 152.31(4) . 2_657
N1 Cd1 O4 94.69(4) . 2_657
O4 Cd1 O4 75.62(4) 1_666 2_657
N4 Cd1 O4 83.95(5) 1_656 2_657
O2 Cd1 O1 53.25(4) . .
N1 Cd1 O1 80.44(5) . .
O4 Cd1 O1 173.02(4) 1_666 .
N4 Cd1 O1 91.83(5) 1_656 .
O4 Cd1 O1 103.40(4) 2_657 .
O2 C1 O1 121.63(13) . .
O2 C1 C2 118.05(12) . .
O1 C1 C2 120.32(12) . .
C7 C2 C3 119.90(13) . .
C7 C2 C1 118.34(11) . .
C3 C2 C1 121.72(12) . .
C4 C3 C2 118.70(13) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C5 C4 C3 122.66(12) . .
C5 C4 O3 119.73(14) . .
C3 C4 O3 117.33(14) . .
C4 C5 C6 117.74(13) . .
C4 C5 H5 121.1 . .
C6 C5 H5 121.1 . .
O6 C6 C7 122.59(12) . .
O6 C6 C5 116.23(13) . .
C7 C6 C5 121.15(13) . .
C6 C7 C2 119.82(12) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
C13 C8 C9 121.20(16) . .
C13 C8 O6 118.64(15) . .
C9 C8 O6 120.13(16) . .
C10 C9 C8 119.52(18) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.02(19) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.37(17) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 119.90(15) . .
C11 C12 C14 119.22(15) . .
C13 C12 C14 120.88(15) . .
C8 C13 C12 118.92(15) . .
C8 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
O8 C14 O7 124.18(17) . .
O8 C14 C12 122.81(18) . .
O7 C14 C12 113.00(14) . .
O3 C15 C21 124.63(12) . .
O3 C15 C16 114.15(12) . .
C21 C15 C16 121.22(12) . .
C17 C16 C15 119.97(12) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C19 119.40(12) . .
C16 C17 C18 119.29(13) . .
C19 C17 C18 121.26(13) . .
O5 C18 O4 122.02(13) . .
O5 C18 C17 120.32(14) . .
O4 C18 C17 117.52(12) . .
C20 C19 C17 119.94(14) . .
C20 C19 H19 120.0 . .
C17 C19 H19 120.0 . .
C19 C20 C21 121.17(15) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C15 C21 C20 118.22(13) . .
C15 C21 H21 120.9 . .
C20 C21 H21 120.9 . .
C23 C22 N1 109.89(14) . .
C23 C22 H22 125.1 . .
N1 C22 H22 125.1 . .
C22 C23 N2 106.43(14) . .
C22 C23 H23 126.8 . .
N2 C23 H23 126.8 . .
N1 C24 N2 111.71(13) . .
N1 C24 H24 124.1 . .
N2 C24 H24 124.1 . .
C30 C25 C26 119.69(12) . .
C30 C25 N2 120.49(13) . .
C26 C25 N2 119.82(12) . .
C25 C26 C27 120.52(13) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 119.88(14) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 119.46(13) . .
C27 C28 N3 120.32(14) . .
C29 C28 N3 120.22(12) . .
C28 C29 C30 120.57(13) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C25 C30 C29 119.87(15) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
N4 C31 N3 112.32(14) . .
N4 C31 H31 123.8 . .
N3 C31 H31 123.8 . .
C33 C32 N3 106.12(17) . .
C33 C32 H32 126.9 . .
N3 C32 H32 126.9 . .
C32 C33 N4 110.09(16) . .
C32 C33 H33 125.0 . .
N4 C33 H33 125.0 . .
C24 N1 C22 105.66(12) . .
C24 N1 Cd1 127.52(10) . .
C22 N1 Cd1 126.68(10) . .
C24 N2 C23 106.31(12) . .
C24 N2 C25 126.16(12) . .
C23 N2 C25 127.53(12) . .
C31 N3 C32 106.27(13) . .
C31 N3 C28 125.51(13) . .
C32 N3 C28 128.16(13) . .
C31 N4 C33 105.17(13) . .
C31 N4 Cd1 120.00(11) . 1_454
C33 N4 Cd1 134.16(11) . 1_454
C1 O1 Cd1 85.63(8) . .
C1 O2 Cd1 99.47(9) . .
C15 O3 C4 120.01(11) . .
C18 O4 Cd1 101.51(9) . 1_444
C18 O4 Cd1 145.69(10) . 2_657
Cd1 O4 Cd1 104.38(4) 1_444 2_657
C6 O6 C8 116.75(11) . .
C14 O7 H7A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2923(11) .
Cd1 N1 2.3079(12) .
Cd1 O4 2.3195(11) 1_666
Cd1 N4 2.3548(13) 1_656
Cd1 O4 2.3947(12) 2_657
Cd1 O1 2.5770(13) .
C1 O2 1.2479(16) .
C1 O1 1.2687(18) .
C1 C2 1.5015(19) .
C2 C7 1.3899(19) .
C2 C3 1.3924(17) .
C3 C4 1.382(2) .
C3 H3 0.9300 .
C4 C5 1.380(2) .
C4 O3 1.3938(15) .
C5 C6 1.3897(19) .
C5 H5 0.9300 .
C6 O6 1.3765(18) .
C6 C7 1.3857(19) .
C7 H7 0.9300 .
C8 C13 1.376(2) .
C8 C9 1.384(3) .
C8 O6 1.3924(19) .
C9 C10 1.376(3) .
C9 H9 0.9300 .
C10 C11 1.379(3) .
C10 H10 0.9300 .
C11 C12 1.383(3) .
C11 H11 0.9300 .
C12 C13 1.393(2) .
C12 C14 1.495(2) .
C13 H13 0.9300 .
C14 O8 1.213(2) .
C14 O7 1.304(2) .
C15 O3 1.3760(16) .
C15 C21 1.380(2) .
C15 C16 1.3872(17) .
C16 C17 1.3845(18) .
C16 H16 0.9300 .
C17 C19 1.387(2) .
C17 C18 1.4991(18) .
C18 O5 1.2311(18) .
C18 O4 1.2777(19) .
C19 C20 1.383(2) .
C19 H19 0.9300 .
C20 C21 1.389(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.354(2) .
C22 N1 1.370(2) .
C22 H22 0.9300 .
C23 N2 1.378(2) .
C23 H23 0.9300 .
C24 N1 1.3172(17) .
C24 N2 1.3534(17) .
C24 H24 0.9300 .
C25 C30 1.3824(19) .
C25 C26 1.380(2) .
C25 N2 1.4318(17) .
C26 C27 1.388(2) .
C26 H26 0.9300 .
C27 C28 1.3828(19) .
C27 H27 0.9300 .
C28 C29 1.386(2) .
C28 N3 1.4297(17) .
C29 C30 1.385(2) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 N4 1.3126(19) .
C31 N3 1.3483(19) .
C31 H31 0.9300 .
C32 C33 1.360(2) .
C32 N3 1.371(2) .
C32 H32 0.9300 .
C33 N4 1.365(2) .
C33 H33 0.9300 .
N4 Cd1 2.3547(13) 1_454
O4 Cd1 2.3195(11) 1_444
O4 Cd1 2.3947(12) 2_657
O7 H7A 0.8200 .
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
C21 H21 O2 0.93 2.56 3.3513(19) 143.8 2_757
C22 H22 O5 0.93 2.50 3.075(2) 119.9 1_666
C24 H24 O1 0.93 2.64 3.1379(19) 114.5 .
C26 H26 O3 0.93 2.41 3.2462(19) 150.1 2_657
C31 H31 O4 0.93 2.35 2.948(2) 121.7 1_565
C33 H33 O8 0.93 2.52 3.428(2) 164.9 1_354
O7 H7A O1 0.82 1.80 2.6102(17) 170.9 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_4
O2 C1 C2 C7 21.63(19) .
O1 C1 C2 C7 -158.06(14) .
O2 C1 C2 C3 -156.08(13) .
O1 C1 C2 C3 24.2(2) .
C7 C2 C3 C4 -1.4(2) .
C1 C2 C3 C4 176.31(13) .
C2 C3 C4 C5 1.0(2) .
C2 C3 C4 O3 174.89(12) .
C3 C4 C5 C6 0.5(2) .
O3 C4 C5 C6 -173.28(13) .
C4 C5 C6 O6 -179.70(14) .
C4 C5 C6 C7 -1.6(2) .
O6 C6 C7 C2 179.21(14) .
C5 C6 C7 C2 1.2(2) .
C3 C2 C7 C6 0.3(2) .
C1 C2 C7 C6 -177.46(13) .
C13 C8 C9 C10 -2.0(3) .
O6 C8 C9 C10 175.64(18) .
C8 C9 C10 C11 -0.1(3) .
C9 C10 C11 C12 2.4(3) .
C10 C11 C12 C13 -2.6(3) .
C10 C11 C12 C14 176.89(19) .
C9 C8 C13 C12 1.9(2) .
O6 C8 C13 C12 -175.85(13) .
C11 C12 C13 C8 0.4(2) .
C14 C12 C13 C8 -179.00(14) .
C11 C12 C14 O8 7.6(3) .
C13 C12 C14 O8 -172.96(18) .
C11 C12 C14 O7 -173.79(17) .
C13 C12 C14 O7 5.7(2) .
O3 C15 C16 C17 -178.48(14) .
C21 C15 C16 C17 1.9(2) .
C15 C16 C17 C19 -2.4(2) .
C15 C16 C17 C18 174.98(13) .
C16 C17 C18 O5 -155.97(16) .
C19 C17 C18 O5 21.3(2) .
C16 C17 C18 O4 19.9(2) .
C19 C17 C18 O4 -162.80(15) .
C16 C17 C19 C20 0.3(3) .
C18 C17 C19 C20 -176.98(18) .
C17 C19 C20 C21 2.3(3) .
O3 C15 C21 C20 -178.90(17) .
C16 C15 C21 C20 0.7(3) .
C19 C20 C21 C15 -2.8(3) .
N1 C22 C23 N2 -0.1(2) .
C30 C25 C26 C27 1.3(2) .
N2 C25 C26 C27 -179.06(14) .
C25 C26 C27 C28 -0.6(3) .
C26 C27 C28 C29 -0.6(2) .
C26 C27 C28 N3 179.46(15) .
C27 C28 C29 C30 1.1(2) .
N3 C28 C29 C30 -178.95(15) .
C26 C25 C30 C29 -0.8(2) .
N2 C25 C30 C29 179.58(14) .
C28 C29 C30 C25 -0.4(3) .
N3 C32 C33 N4 0.0(3) .
N2 C24 N1 C22 -0.65(17) .
N2 C24 N1 Cd1 -176.59(9) .
C23 C22 N1 C24 0.5(2) .
C23 C22 N1 Cd1 176.44(12) .
N1 C24 N2 C23 0.60(18) .
N1 C24 N2 C25 -178.58(13) .
C22 C23 N2 C24 -0.29(19) .
C22 C23 N2 C25 178.87(14) .
C30 C25 N2 C24 -171.00(14) .
C26 C25 N2 C24 9.4(2) .
C30 C25 N2 C23 10.0(2) .
C26 C25 N2 C23 -169.65(17) .
N4 C31 N3 C32 -1.7(2) .
N4 C31 N3 C28 -179.19(14) .
C33 C32 N3 C31 1.0(3) .
C33 C32 N3 C28 178.38(18) .
C27 C28 N3 C31 154.60(16) .
C29 C28 N3 C31 -25.3(2) .
C27 C28 N3 C32 -22.3(3) .
C29 C28 N3 C32 157.8(2) .
N3 C31 N4 C33 1.7(2) .
N3 C31 N4 Cd1 -170.23(10) 1_454
C32 C33 N4 C31 -1.0(3) .
C32 C33 N4 Cd1 169.24(16) 1_454
O2 C1 O1 Cd1 -1.23(14) .
C2 C1 O1 Cd1 178.44(12) .
O1 C1 O2 Cd1 1.40(16) .
C2 C1 O2 Cd1 -178.28(10) .
C21 C15 O3 C4 2.2(2) .
C16 C15 O3 C4 -177.49(14) .
C5 C4 O3 C15 -80.10(19) .
C3 C4 O3 C15 105.81(16) .
O5 C18 O4 Cd1 12.78(17) 1_444
C17 C18 O4 Cd1 -163.02(10) 1_444
O5 C18 O4 Cd1 -125.62(16) 2_657
C17 C18 O4 Cd1 58.6(2) 2_657
C7 C6 O6 C8 24.0(2) .
C5 C6 O6 C8 -157.92(14) .
C13 C8 O6 C6 -111.00(16) .
C9 C8 O6 C6 71.3(2) .
