#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223011.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_7223011
loop_
_publ_author_name
'Ye, Run-Ping'
'Zhang, Xin'
'Zhai, Ji-Quan'
'Qin, Ye-Yan'
'Zhang, Lei'
'Yao, Yuan-Gen'
'Zhang, Jian'
_publ_section_title
;
 N-donor ligands enhancing luminescence properties of seven Zn/Cd(ii) MOFs
 based on a large rigid π-conjugated carboxylate ligand
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9155
_journal_paper_doi               10.1039/C5CE01884F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C29 H23 Cd N3 O5, H2O'
_chemical_formula_sum            'C29 H25 Cd N3 O6'
_chemical_formula_weight         623.91
_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
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.647(5)
_cell_angle_beta                 95.448(4)
_cell_angle_gamma                107.156(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1604(6)
_cell_length_b                   11.2134(6)
_cell_length_c                   12.1942(7)
_cell_measurement_reflns_used    3333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3570
_cell_measurement_theta_min      2.9380
_cell_volume                     1276.19(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.886
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0477
_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)+(0.0686P)²+2.0721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3912
_reflns_number_total             4486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01884f2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223010--7223016.cif.
;
_cod_original_cell_volume        1276.19(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223011
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 0.62162(3) 0.67550(3) 0.53724(3) 0.02416(15) Uani 1 1 d .
O1 O 0.7336(4) 0.5974(4) 0.4040(3) 0.0381(9) Uani 1 1 d .
O2 O 0.8935(4) 0.7204(4) 0.5526(3) 0.0386(9) Uani 1 1 d .
O3 O 1.4117(3) 0.5371(3) 0.4154(3) 0.0301(8) Uani 1 1 d .
O4 O 1.3902(4) 0.6982(4) 0.5447(3) 0.0351(9) Uani 1 1 d .
O5 O 0.7458(4) 0.3728(5) 0.0744(4) 0.0530(12) Uani 1 1 d .
N1 N 0.9801(4) 0.3938(4) 0.1178(3) 0.0292(10) Uani 1 1 d .
N2 N 0.6652(5) 0.7656(4) 0.7279(3) 0.0298(10) Uani 1 1 d .
N3 N 0.6632(5) 0.8634(4) 1.4639(4) 0.0318(10) Uani 1 1 d .
C1 C 0.8579(5) 0.6420(5) 0.4571(4) 0.0280(11) Uani 1 1 d .
C2 C 0.9634(5) 0.5933(4) 0.3998(4) 0.0226(10) Uani 1 1 d .
C3 C 1.1005(5) 0.6266(4) 0.4554(4) 0.0218(10) Uani 1 1 d .
H3 H 1.1296 0.6823 0.5283 0.026 Uiso 1 1 calc R
C4 C 1.1933(5) 0.5754(5) 0.4008(4) 0.0238(10) Uani 1 1 d .
C5 C 1.3406(5) 0.6055(5) 0.4588(4) 0.0245(10) Uani 1 1 d .
C6 C 1.1516(5) 0.4967(5) 0.2907(4) 0.0256(11) Uani 1 1 d .
H6 H 1.2141 0.4625 0.2548 0.031 Uiso 1 1 calc R
C7 C 1.0169(5) 0.4687(5) 0.2335(4) 0.0250(10) Uani 1 1 d .
C8 C 0.9217(5) 0.5139(5) 0.2894(4) 0.0264(11) Uani 1 1 d .
H8 H 0.8298 0.4910 0.2530 0.032 Uiso 1 1 calc R
C9 C 0.8532(6) 0.3562(5) 0.0481(4) 0.0323(12) Uani 1 1 d .
C10 C 1.0864(6) 0.3574(6) 0.0569(4) 0.0357(13) Uani 1 1 d .
H10A H 1.1213 0.2989 0.0897 0.043 Uiso 1 1 calc R
H10B H 1.1642 0.4329 0.0579 0.043 Uiso 1 1 calc R
C11 C 1.0070(6) 0.2919(5) -0.0616(4) 0.0341(12) Uani 1 1 d .
C12 C 0.8712(6) 0.2903(5) -0.0646(5) 0.0341(12) Uani 1 1 d .
C13 C 0.7731(7) 0.2351(6) -0.1654(5) 0.0438(15) Uani 1 1 d .
H13 H 0.6815 0.2356 -0.1673 0.053 Uiso 1 1 calc R
C14 C 0.8161(7) 0.1800(6) -0.2618(5) 0.0468(16) Uani 1 1 d .
H14 H 0.7528 0.1408 -0.3296 0.056 Uiso 1 1 calc R
C15 C 0.9532(8) 0.1826(6) -0.2579(5) 0.0472(16) Uani 1 1 d .
H15 H 0.9808 0.1462 -0.3242 0.057 Uiso 1 1 calc R
C16 C 1.0512(7) 0.2376(6) -0.1584(5) 0.0417(14) Uani 1 1 d .
H16 H 1.1431 0.2381 -0.1568 0.050 Uiso 1 1 calc R
C17 C 0.5737(7) 0.7254(6) 0.7944(5) 0.0461(15) Uani 1 1 d .
H17 H 0.4941 0.6544 0.7624 0.055 Uiso 1 1 calc R
C18 C 0.5934(8) 0.7859(8) 0.9097(6) 0.061(2) Uani 1 1 d .
H18 H 0.5263 0.7558 0.9528 0.073 Uiso 1 1 calc R
C19 C 0.7114(8) 0.8904(6) 0.9614(5) 0.0488(16) Uani 1 1 d .
C20 C 0.8033(8) 0.9300(6) 0.8918(5) 0.0534(18) Uani 1 1 d .
H20 H 0.8834 1.0011 0.9217 0.064 Uiso 1 1 calc R
C21 C 0.7793(7) 0.8660(6) 0.7772(5) 0.0418(14) Uani 1 1 d .
H21 H 0.8455 0.8944 0.7328 0.050 Uiso 1 1 calc R
C22 C 0.7428(12) 0.9586(9) 1.0867(6) 0.087(3) Uani 1 1 d .
H22A H 0.7171 0.8935 1.1288 0.105 Uiso 1 1 calc R
H22B H 0.8431 1.0009 1.1080 0.105 Uiso 1 1 calc R
C23 C 0.6770(10) 1.0515(7) 1.1234(6) 0.070(2) Uani 1 1 d .
H23A H 0.5770 1.0082 1.1125 0.084 Uiso 1 1 calc R
H23B H 0.6929 1.1117 1.0759 0.084 Uiso 1 1 calc R
C24 C 0.7290(7) 1.1284(5) 1.2496(4) 0.0429(15) Uani 1 1 d .
H24A H 0.8278 1.1766 1.2600 0.052 Uiso 1 1 calc R
H24B H 0.6795 1.1900 1.2686 0.052 Uiso 1 1 calc R
C25 C 0.7070(6) 1.0411(5) 1.3293(4) 0.0319(12) Uani 1 1 d .
C26 C 0.5760(7) 0.9786(6) 1.3464(5) 0.0450(15) Uani 1 1 d .
H26 H 0.4989 0.9945 1.3130 0.054 Uiso 1 1 calc R
C27 C 0.5579(7) 0.8930(6) 1.4126(5) 0.0439(14) Uani 1 1 d .
H27 H 0.4675 0.8526 1.4228 0.053 Uiso 1 1 calc R
C28 C 0.7905(6) 0.9275(6) 1.4489(5) 0.0394(13) Uani 1 1 d .
H28 H 0.8666 0.9115 1.4839 0.047 Uiso 1 1 calc R
C29 C 0.8159(6) 1.0155(6) 1.3851(5) 0.0410(14) Uani 1 1 d .
H29 H 0.9074 1.0585 1.3793 0.049 Uiso 1 1 calc R
O1W O 0.5764(16) 0.6350(14) 0.2015(10) 0.246(7) 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'
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
O1 Cd1 N2 137.82(15) . .
O1 Cd1 O3 86.64(13) . 1_455
N2 Cd1 O3 130.41(14) . 1_455
O1 Cd1 N3 87.53(15) . 1_554
N2 Cd1 N3 101.60(15) . 1_554
O3 Cd1 N3 100.75(14) 1_455 1_554
O1 Cd1 O4 136.93(13) . 1_455
N2 Cd1 O4 85.23(14) . 1_455
O3 Cd1 O4 54.41(12) 1_455 1_455
N3 Cd1 O4 83.23(14) 1_554 1_455
O1 Cd1 O3 83.63(13) . 2_766
N2 Cd1 O3 86.64(13) . 2_766
O3 Cd1 O3 76.38(13) 1_455 2_766
N3 Cd1 O3 170.83(12) 1_554 2_766
O4 Cd1 O3 101.64(12) 1_455 2_766
O1 Cd1 O2 52.92(13) . .
N2 Cd1 O2 86.52(14) . .
O3 Cd1 O2 139.06(12) 1_455 .
N3 Cd1 O2 85.29(14) 1_554 .
O4 Cd1 O2 164.22(12) 1_455 .
O3 Cd1 O2 91.27(12) 2_766 .
O1 Cd1 C5 111.82(14) . 1_455
N2 Cd1 C5 109.22(15) . 1_455
O3 Cd1 C5 27.56(13) 1_455 1_455
N3 Cd1 C5 90.43(15) 1_554 1_455
O4 Cd1 C5 26.96(13) 1_455 1_455
O3 Cd1 C5 90.62(13) 2_766 1_455
O2 Cd1 C5 164.23(13) . 1_455
C1 O1 Cd1 100.8(3) . .
C1 O2 Cd1 82.7(3) . .
C5 O3 Cd1 92.9(3) . 1_655
C5 O3 Cd1 117.5(3) . 2_766
Cd1 O3 Cd1 103.62(13) 1_655 2_766
C5 O4 Cd1 89.9(3) . 1_655
C9 N1 C7 127.2(4) . .
C9 N1 C10 112.1(4) . .
C7 N1 C10 120.5(4) . .
C21 N2 C17 117.2(5) . .
C21 N2 Cd1 121.3(4) . .
C17 N2 Cd1 121.4(4) . .
C28 N3 C27 115.0(5) . .
C28 N3 Cd1 121.5(4) . 1_556
C27 N3 Cd1 121.9(4) . 1_556
O2 C1 O1 123.1(5) . .
O2 C1 C2 120.4(5) . .
O1 C1 C2 116.5(5) . .
C8 C2 C3 120.3(4) . .
C8 C2 C1 118.5(4) . .
C3 C2 C1 121.2(4) . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C6 C4 C3 120.3(4) . .
C6 C4 C5 118.6(4) . .
C3 C4 C5 121.0(4) . .
O4 C5 O3 122.4(5) . .
O4 C5 C4 119.4(4) . .
O3 C5 C4 118.2(4) . .
O4 C5 Cd1 63.2(3) . 1_655
O3 C5 Cd1 59.6(2) . 1_655
C4 C5 Cd1 171.2(3) . 1_655
C4 C6 C7 120.3(4) . .
C4 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 119.7(4) . .
C8 C7 N1 121.5(4) . .
C6 C7 N1 118.8(4) . .
C7 C8 C2 120.0(4) . .
C7 C8 H8 120.0 . .
C2 C8 H8 120.0 . .
O5 C9 N1 127.0(5) . .
O5 C9 C12 126.6(5) . .
N1 C9 C12 106.5(5) . .
N1 C10 C11 102.6(4) . .
N1 C10 H10A 111.2 . .
C11 C10 H10A 111.2 . .
N1 C10 H10B 111.2 . .
C11 C10 H10B 111.2 . .
H10A C10 H10B 109.2 . .
C12 C11 C16 120.9(5) . .
C12 C11 C10 109.1(5) . .
C16 C11 C10 130.0(5) . .
C11 C12 C13 121.4(5) . .
C11 C12 C9 109.7(5) . .
C13 C12 C9 128.9(6) . .
C14 C13 C12 118.0(6) . .
C14 C13 H13 121.0 . .
C12 C13 H13 121.0 . .
C13 C14 C15 120.1(6) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C16 122.2(6) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C11 C16 C15 117.4(6) . .
C11 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
N2 C17 C18 122.2(6) . .
N2 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C19 C18 C17 120.9(6) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 C18 115.9(5) . .
C20 C19 C22 120.0(7) . .
C18 C19 C22 124.1(7) . .
C19 C20 C21 121.1(6) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
N2 C21 C20 122.7(6) . .
N2 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C23 C22 C19 117.4(7) . .
C23 C22 H22A 108.0 . .
C19 C22 H22A 108.0 . .
C23 C22 H22B 108.0 . .
C19 C22 H22B 108.0 . .
H22A C22 H22B 107.2 . .
C22 C23 C24 113.8(7) . .
C22 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
C22 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C25 C24 C23 111.9(5) . .
C25 C24 H24A 109.2 . .
C23 C24 H24A 109.2 . .
C25 C24 H24B 109.2 . .
C23 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C26 C25 C29 116.2(5) . .
C26 C25 C24 121.4(5) . .
C29 C25 C24 122.4(5) . .
C27 C26 C25 120.3(6) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
N3 C27 C26 124.0(6) . .
N3 C27 H27 118.0 . .
C26 C27 H27 118.0 . .
N3 C28 C29 123.9(6) . .
N3 C28 H28 118.1 . .
C29 C28 H28 118.1 . .
C28 C29 C25 120.6(6) . .
C28 C29 H29 119.7 . .
C25 C29 H29 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.240(4) .
Cd1 N2 2.266(4) .
Cd1 O3 2.367(3) 1_455
Cd1 N3 2.407(4) 1_554
Cd1 O4 2.446(4) 1_455
Cd1 O3 2.509(4) 2_766
Cd1 O2 2.638(4) .
Cd1 C5 2.741(5) 1_455
O1 C1 1.262(6) .
O2 C1 1.243(6) .
O3 C5 1.270(6) .
O3 Cd1 2.367(3) 1_655
O3 Cd1 2.509(4) 2_766
O4 C5 1.243(6) .
O4 Cd1 2.446(4) 1_655
O5 C9 1.221(7) .
N1 C9 1.370(7) .
N1 C7 1.426(6) .
N1 C10 1.472(7) .
N2 C21 1.332(7) .
N2 C17 1.334(7) .
N3 C28 1.333(7) .
N3 C27 1.349(7) .
N3 Cd1 2.407(4) 1_556
C1 C2 1.503(7) .
C2 C8 1.389(7) .
C2 C3 1.394(7) .
C3 C4 1.390(7) .
C3 H3 0.9300 .
C4 C6 1.384(7) .
C4 C5 1.501(7) .
C5 Cd1 2.741(5) 1_655
C6 C7 1.387(7) .
C6 H6 0.9300 .
C7 C8 1.386(7) .
C8 H8 0.9300 .
C9 C12 1.466(8) .
C10 C11 1.497(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.372(8) .
C11 C16 1.383(8) .
C12 C13 1.399(8) .
C13 C14 1.376(9) .
C13 H13 0.9300 .
C14 C15 1.381(9) .
C14 H14 0.9300 .
C15 C16 1.387(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.388(9) .
C17 H17 0.9300 .
C18 C19 1.383(10) .
C18 H18 0.9300 .
C19 C20 1.364(9) .
C19 C22 1.508(9) .
C20 C21 1.386(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.413(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.544(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.511(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.368(8) .
C25 C29 1.378(8) .
C26 C27 1.367(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.367(8) .
C28 H28 0.9300 .
C29 H29 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
N2 Cd1 O1 C1 -14.9(4) . .
O3 Cd1 O1 C1 -169.4(3) 1_455 .
N3 Cd1 O1 C1 89.7(3) 1_554 .
O4 Cd1 O1 C1 167.0(3) 1_455 .
O3 Cd1 O1 C1 -92.7(3) 2_766 .
O2 Cd1 O1 C1 3.7(3) . .
C5 Cd1 O1 C1 179.2(3) 1_455 .
O1 Cd1 O2 C1 -3.7(3) . .
N2 Cd1 O2 C1 163.8(3) . .
O3 Cd1 O2 C1 6.8(4) 1_455 .
N3 Cd1 O2 C1 -94.2(3) 1_554 .
O4 Cd1 O2 C1 -137.6(4) 1_455 .
O3 Cd1 O2 C1 77.3(3) 2_766 .
C5 Cd1 O2 C1 -19.5(6) 1_455 .
O1 Cd1 N2 C21 51.9(5) . .
O3 Cd1 N2 C21 -162.5(4) 1_455 .
N3 Cd1 N2 C21 -47.4(5) 1_554 .
O4 Cd1 N2 C21 -129.4(5) 1_455 .
O3 Cd1 N2 C21 128.6(5) 2_766 .
O2 Cd1 N2 C21 37.1(4) . .
C5 Cd1 N2 C21 -141.9(4) 1_455 .
O1 Cd1 N2 C17 -132.2(4) . .
O3 Cd1 N2 C17 13.4(5) 1_455 .
N3 Cd1 N2 C17 128.5(5) 1_554 .
O4 Cd1 N2 C17 46.5(5) 1_455 .
O3 Cd1 N2 C17 -55.5(5) 2_766 .
O2 Cd1 N2 C17 -147.0(5) . .
C5 Cd1 N2 C17 34.0(5) 1_455 .
Cd1 O2 C1 O1 6.3(5) . .
Cd1 O2 C1 C2 -172.4(4) . .
Cd1 O1 C1 O2 -7.5(6) . .
Cd1 O1 C1 C2 171.3(3) . .
O2 C1 C2 C8 -174.9(5) . .
O1 C1 C2 C8 6.2(7) . .
O2 C1 C2 C3 5.0(7) . .
O1 C1 C2 C3 -173.8(4) . .
C8 C2 C3 C4 -2.4(7) . .
C1 C2 C3 C4 177.6(4) . .
C2 C3 C4 C6 2.7(7) . .
C2 C3 C4 C5 -178.2(4) . .
Cd1 O4 C5 O3 7.1(5) 1_655 .
Cd1 O4 C5 C4 -170.5(4) 1_655 .
Cd1 O3 C5 O4 -7.3(5) 1_655 .
Cd1 O3 C5 O4 99.6(5) 2_766 .
Cd1 O3 C5 C4 170.3(4) 1_655 .
Cd1 O3 C5 C4 -82.8(5) 2_766 .
Cd1 O3 C5 Cd1 107.0(2) 2_766 1_655
C6 C4 C5 O4 162.9(5) . .
C3 C4 C5 O4 -16.2(7) . .
C6 C4 C5 O3 -14.7(7) . .
C3 C4 C5 O3 166.1(4) . .
C6 C4 C5 Cd1 58(2) . 1_655
C3 C4 C5 Cd1 -121(2) . 1_655
C3 C4 C6 C7 0.3(7) . .
C5 C4 C6 C7 -178.8(4) . .
C4 C6 C7 C8 -3.6(7) . .
C4 C6 C7 N1 176.2(4) . .
C9 N1 C7 C8 -0.4(8) . .
C10 N1 C7 C8 174.1(5) . .
C9 N1 C7 C6 179.8(5) . .
C10 N1 C7 C6 -5.7(7) . .
C6 C7 C8 C2 3.8(7) . .
N1 C7 C8 C2 -176.0(4) . .
C3 C2 C8 C7 -0.8(7) . .
C1 C2 C8 C7 179.1(4) . .
C7 N1 C9 O5 -5.2(9) . .
C10 N1 C9 O5 179.9(6) . .
C7 N1 C9 C12 175.6(5) . .
C10 N1 C9 C12 0.6(6) . .
C9 N1 C10 C11 0.2(6) . .
C7 N1 C10 C11 -175.1(4) . .
N1 C10 C11 C12 -1.1(6) . .
N1 C10 C11 C16 179.3(6) . .
C16 C11 C12 C13 -0.5(9) . .
C10 C11 C12 C13 179.8(5) . .
C16 C11 C12 C9 -178.8(5) . .
C10 C11 C12 C9 1.5(6) . .
O5 C9 C12 C11 179.4(6) . .
N1 C9 C12 C11 -1.4(6) . .
O5 C9 C12 C13 1.3(10) . .
N1 C9 C12 C13 -179.4(5) . .
C11 C12 C13 C14 1.1(9) . .
C9 C12 C13 C14 179.0(6) . .
C12 C13 C14 C15 -1.4(9) . .
C13 C14 C15 C16 1.1(10) . .
C12 C11 C16 C15 0.2(9) . .
C10 C11 C16 C15 179.9(6) . .
C14 C15 C16 C11 -0.6(9) . .
C21 N2 C17 C18 1.2(9) . .
Cd1 N2 C17 C18 -174.8(5) . .
N2 C17 C18 C19 -1.1(11) . .
C17 C18 C19 C20 1.2(10) . .
C17 C18 C19 C22 -177.9(7) . .
C18 C19 C20 C21 -1.5(10) . .
C22 C19 C20 C21 177.7(7) . .
C17 N2 C21 C20 -1.5(9) . .
Cd1 N2 C21 C20 174.5(5) . .
C19 C20 C21 N2 1.7(11) . .
C20 C19 C22 C23 99.3(11) . .
C18 C19 C22 C23 -81.6(11) . .
C19 C22 C23 C24 -172.7(7) . .
C22 C23 C24 C25 -58.8(10) . .
C23 C24 C25 C26 -70.1(8) . .
C23 C24 C25 C29 107.2(7) . .
C29 C25 C26 C27 -2.2(9) . .
C24 C25 C26 C27 175.3(5) . .
C28 N3 C27 C26 2.1(9) . .
Cd1 N3 C27 C26 -163.9(5) 1_556 .
C25 C26 C27 N3 -0.4(10) . .
C27 N3 C28 C29 -1.2(9) . .
Cd1 N3 C28 C29 164.8(5) 1_556 .
N3 C28 C29 C25 -1.4(9) . .
C26 C25 C29 C28 3.0(8) . .
C24 C25 C29 C28 -174.4(5) . .
