#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503022.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_4503022
loop_
_publ_author_name
'Cui, Jiehu'
'Lu, Zhenzhong'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Five Novel Coordination Polymers Based on a C-Centered Triangular
 Flexible Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1022
_journal_paper_doi               10.1021/cg201552g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C60 H52 Cd3 N4 O16'
_chemical_formula_sum            'C60 H52 Cd3 N4 O16'
_chemical_formula_weight         1422.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 116.342(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3185(13)
_cell_length_b                   9.4298(9)
_cell_length_c                   25.8321(19)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.251
_cell_volume                     2907.4(5)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+2.9280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                5000
_reflns_number_total             5728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201552g_si_002.cif
_cod_data_source_block           4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4503022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.2032(4) -0.1470(5) 0.62559(19) 0.0422(10) Uani 1 1 d .
C2 C 0.2516(4) -0.0404(5) 0.67307(19) 0.0421(10) Uani 1 1 d .
C3 C 0.3483(4) -0.0638(7) 0.7205(2) 0.0672(16) Uani 1 1 d .
H3 H 0.3879 -0.1471 0.7235 0.081 Uiso 1 1 calc R
C4 C 0.3896(4) 0.0340(7) 0.7650(3) 0.0696(17) Uani 1 1 d .
H4 H 0.4572 0.0160 0.7971 0.083 Uiso 1 1 calc R
C5 C 0.3340(4) 0.1548(5) 0.76269(19) 0.0410(10) Uani 1 1 d .
C6 C 0.2363(5) 0.1793(6) 0.7146(2) 0.0657(16) Uani 1 1 d .
H6 H 0.1967 0.2623 0.7120 0.079 Uiso 1 1 calc R
C7 C 0.1949(5) 0.0840(6) 0.6695(2) 0.0653(15) Uani 1 1 d .
H7 H 0.1287 0.1036 0.6368 0.078 Uiso 1 1 calc R
C8 C 0.3704(3) 0.2626(5) 0.81133(19) 0.0415(10) Uani 1 1 d .
H8 H 0.3495 0.3558 0.7928 0.050 Uiso 1 1 calc R
C9 C 0.3047(4) 0.2448(5) 0.84663(19) 0.0429(10) Uani 1 1 d .
C10 C 0.2649(5) 0.1172(6) 0.8543(3) 0.0673(16) Uani 1 1 d .
H10 H 0.2761 0.0366 0.8368 0.081 Uiso 1 1 calc R
C11 C 0.2075(5) 0.1059(6) 0.8881(3) 0.0645(15) Uani 1 1 d .
H11 H 0.1795 0.0183 0.8920 0.077 Uiso 1 1 calc R
C12 C 0.1918(4) 0.2206(5) 0.9154(2) 0.0439(10) Uani 1 1 d .
C13 C 0.2309(5) 0.3493(6) 0.9070(3) 0.0633(15) Uani 1 1 d .
H13 H 0.2197 0.4296 0.9247 0.076 Uiso 1 1 calc R
C14 C 0.2857(5) 0.3619(6) 0.8736(3) 0.0627(15) Uani 1 1 d .
H14 H 0.3109 0.4506 0.8687 0.075 Uiso 1 1 calc R
C15 C 0.1335(4) 0.2092(5) 0.95321(19) 0.0430(10) Uani 1 1 d .
C16 C 0.4966(4) 0.2688(5) 0.85014(18) 0.0411(10) Uani 1 1 d .
C17 C 0.5581(4) 0.3738(6) 0.8416(2) 0.0555(13) Uani 1 1 d .
H17 H 0.5231 0.4377 0.8114 0.067 Uiso 1 1 calc R
C18 C 0.6722(4) 0.3866(6) 0.8771(2) 0.0558(13) Uani 1 1 d .
H18 H 0.7128 0.4601 0.8714 0.067 Uiso 1 1 calc R
C19 C 0.7258(3) 0.2887(5) 0.92149(18) 0.0394(9) Uani 1 1 d .
C20 C 0.6643(4) 0.1820(5) 0.9295(2) 0.0498(11) Uani 1 1 d .
H20 H 0.6993 0.1159 0.9587 0.060 Uiso 1 1 calc R
C21 C 0.5506(4) 0.1718(5) 0.8943(2) 0.0525(12) Uani 1 1 d .
H21 H 0.5098 0.0991 0.9003 0.063 Uiso 1 1 calc R
C22 C 0.8476(3) 0.3037(4) 0.96045(17) 0.0340(8) Uani 1 1 d .
C23 C 0.0443(6) -0.4959(6) 0.6502(3) 0.0708(17) Uani 1 1 d .
H23 H 0.0717 -0.5747 0.6389 0.085 Uiso 1 1 calc R
C24 C 0.0370(6) -0.5024(7) 0.7021(3) 0.079(2) Uani 1 1 d .
H24 H 0.0565 -0.5855 0.7237 0.095 Uiso 1 1 calc R
C25 C 0.0016(5) -0.3876(6) 0.7218(2) 0.0599(13) Uani 1 1 d .
C26 C -0.0317(7) -0.2700(8) 0.6856(3) 0.085(2) Uani 1 1 d .
H26 H -0.0584 -0.1896 0.6963 0.102 Uiso 1 1 calc R
C27 C -0.0252(5) -0.2731(6) 0.6341(3) 0.082(2) Uani 1 1 d .
H27 H -0.0493 -0.1940 0.6103 0.098 Uiso 1 1 calc R
C28 C 0.4103(5) 0.7354(6) 0.8625(3) 0.37(2) Uani 1 1 d R
H28 H 0.4514 0.7280 0.8415 0.444 Uiso 1 1 calc R
C29 C 0.4207(5) 0.7742(6) 0.9570(3) 0.378(19) Uani 1 1 d R
H29A H 0.4392 0.8689 0.9719 0.566 Uiso 1 1 calc R
H29B H 0.4518 0.7076 0.9883 0.566 Uiso 1 1 calc R
H29C H 0.3407 0.7636 0.9377 0.566 Uiso 1 1 calc R
C30 C 0.5817(5) 0.7398(6) 0.9385(3) 0.45(2) Uani 1 1 d R
H30A H 0.6071 0.6496 0.9569 0.668 Uiso 1 1 calc R
H30B H 0.6162 0.8143 0.9661 0.668 Uiso 1 1 calc R
H30C H 0.6017 0.7497 0.9073 0.668 Uiso 1 1 calc R
Cd1 Cd 0.07287(2) -0.34797(3) 0.545413(12) 0.03326(11) Uani 1 1 d .
Cd2 Cd 0.0000 0.0000 0.5000 0.03288(13) Uani 1 2 d S
N1 N 0.0145(4) -0.3849(5) 0.61635(19) 0.0556(10) Uani 1 1 d .
N2 N 0.4658(8) 0.7484(12) 0.9171(5) 0.159(4) Uani 1 1 d .
O1 O 0.1161(3) -0.1134(4) 0.58083(13) 0.0547(8) Uani 1 1 d .
O2 O 0.2436(3) -0.2681(4) 0.63132(16) 0.0632(10) Uani 1 1 d .
O3 O 0.8983(3) 0.4156(4) 0.95970(15) 0.051 Uani 1 1 d .
O4 O 0.8979(3) 0.2068(3) 0.99502(14) 0.0468(7) Uani 1 1 d .
O5 O 0.0822(3) 0.0962(4) 0.95129(16) 0.0628(10) Uani 1 1 d .
O6 O 0.1404(3) 0.3146(4) 0.98325(16) 0.0581(9) Uani 1 1 d .
O7 O 0.3252(11) 0.5851(10) 0.7398(4) 0.263(7) Uani 1 1 d .
H7D H 0.3229 0.6280 0.7681 0.316 Uiso 1 1 d R
H7A H 0.2589 0.5704 0.7139 0.395 Uiso 1 1 d R
O8 O 0.3133(11) 0.7319(12) 0.8365(5) 0.225(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 C1 O1 120.9(4) . .
O2 C1 C2 120.9(4) . .
O1 C1 C2 118.0(4) . .
C3 C2 C7 118.4(5) . .
C3 C2 C1 121.9(4) . .
C7 C2 C1 119.7(4) . .
C2 C3 C4 121.0(5) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 121.3(5) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 117.9(5) . .
C4 C5 C8 124.3(4) . .
C6 C5 C8 117.8(4) . .
C5 C6 C7 121.5(5) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C2 C7 C6 119.9(5) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C5 C8 C9 111.3(4) . .
C5 C8 C16 115.0(4) . .
C9 C8 C16 111.5(3) . .
C5 C8 H8 106.1 . .
C9 C8 H8 106.1 . .
C16 C8 H8 106.1 . .
C10 C9 C14 117.4(4) . .
C10 C9 C8 123.1(4) . .
C14 C9 C8 119.5(4) . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 121.2(5) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 117.8(4) . .
C11 C12 C15 121.7(4) . .
C13 C12 C15 120.6(4) . .
C14 C13 C12 121.6(5) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C9 121.2(5) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
O6 C15 O5 126.5(4) . .
O6 C15 C12 115.7(4) . .
O5 C15 C12 117.8(4) . .
C17 C16 C21 118.7(4) . .
C17 C16 C8 119.1(4) . .
C21 C16 C8 122.2(4) . .
C16 C17 C18 121.1(5) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C19 119.7(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 119.2(4) . .
C20 C19 C22 120.9(4) . .
C18 C19 C22 119.9(4) . .
C19 C20 C21 120.4(4) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C21 C16 120.8(4) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
O4 C22 O3 120.3(4) . .
O4 C22 C19 119.6(4) . .
O3 C22 C19 120.0(4) . .
N1 C23 C24 123.4(5) . .
N1 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C25 C24 C23 120.6(5) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 116.3(5) . .
C24 C25 C25 122.2(4) . 2_556
C26 C25 C25 121.5(4) . 2_556
C27 C26 C25 119.7(6) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
N1 C27 C26 123.4(5) . .
N1 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
O8 C28 N2 126.3(9) . .
O8 C28 H28 116.8 . .
N2 C28 H28 116.8 . .
N2 C29 H29A 109.5 . .
N2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O6 Cd1 O3 87.90(13) 4 2_646
O6 Cd1 N1 175.86(15) 4 .
O3 Cd1 N1 91.33(15) 2_646 .
O6 Cd1 O1 92.33(13) 4 .
O3 Cd1 O1 156.94(12) 2_646 .
N1 Cd1 O1 86.80(15) . .
O6 Cd1 O3 84.82(13) 4 4_455
O3 Cd1 O3 79.16(12) 2_646 4_455
N1 Cd1 O3 99.04(14) . 4_455
O1 Cd1 O3 123.83(11) . 4_455
O6 Cd1 O2 95.76(14) 4 .
O3 Cd1 O2 103.73(12) 2_646 .
N1 Cd1 O2 80.47(15) . .
O1 Cd1 O2 53.29(12) . .
O3 Cd1 O2 177.06(11) 4_455 .
O6 Cd1 O4 97.67(12) 4 4_455
O3 Cd1 O4 129.51(11) 2_646 4_455
N1 Cd1 O4 85.96(13) . 4_455
O1 Cd1 O4 73.31(11) . 4_455
O3 Cd1 O4 51.80(10) 4_455 4_455
O2 Cd1 O4 125.26(11) . 4_455
O6 Cd1 Cd2 76.11(9) 4 .
O3 Cd1 Cd2 159.13(9) 2_646 .
N1 Cd1 Cd2 105.56(11) . .
O1 Cd1 Cd2 39.74(8) . .
O3 Cd1 Cd2 86.02(8) 4_455 .
O2 Cd1 Cd2 91.32(9) . .
O4 Cd1 Cd2 42.47(7) 4_455 .
O5 Cd2 O5 180.00(13) 4 2_556
O5 Cd2 O1 88.66(13) 4 3_556
O5 Cd2 O1 91.34(13) 2_556 3_556
O5 Cd2 O1 91.34(13) 4 .
O5 Cd2 O1 88.66(13) 2_556 .
O1 Cd2 O1 180.000(1) 3_556 .
O5 Cd2 O4 92.82(13) 4 4_455
O5 Cd2 O4 87.18(13) 2_556 4_455
O1 Cd2 O4 101.64(12) 3_556 4_455
O1 Cd2 O4 78.36(12) . 4_455
O5 Cd2 O4 87.18(13) 4 2_656
O5 Cd2 O4 92.82(13) 2_556 2_656
O1 Cd2 O4 78.36(12) 3_556 2_656
O1 Cd2 O4 101.64(12) . 2_656
O4 Cd2 O4 180.0 4_455 2_656
O5 Cd2 Cd1 109.40(10) 4 3_556
O5 Cd2 Cd1 70.60(10) 2_556 3_556
O1 Cd2 Cd1 42.39(9) 3_556 3_556
O1 Cd2 Cd1 137.61(9) . 3_556
O4 Cd2 Cd1 134.24(8) 4_455 3_556
O4 Cd2 Cd1 45.76(8) 2_656 3_556
O5 Cd2 Cd1 70.60(10) 4 .
O5 Cd2 Cd1 109.40(10) 2_556 .
O1 Cd2 Cd1 137.61(9) 3_556 .
O1 Cd2 Cd1 42.39(9) . .
O4 Cd2 Cd1 45.76(8) 4_455 .
O4 Cd2 Cd1 134.24(8) 2_656 .
Cd1 Cd2 Cd1 180.0 3_556 .
C23 N1 C27 116.5(5) . .
C23 N1 Cd1 122.8(4) . .
C27 N1 Cd1 118.2(4) . .
C28 N2 C30 115.5(9) . .
C28 N2 C29 126.4(8) . .
C30 N2 C29 118.1(8) . .
C1 O1 Cd2 161.2(3) . .
C1 O1 Cd1 95.0(3) . .
Cd2 O1 Cd1 97.87(12) . .
C1 O2 Cd1 89.7(3) . .
C22 O3 Cd1 158.2(3) . 2_666
C22 O3 Cd1 93.9(3) . 4_656
Cd1 O3 Cd1 100.84(11) 2_666 4_656
C22 O4 Cd2 139.8(3) . 2_656
C22 O4 Cd1 93.6(3) . 4_656
Cd2 O4 Cd1 91.77(10) 2_656 4_656
C15 O5 Cd2 136.8(3) . 2_556
C15 O6 Cd1 129.5(3) . 4_556
H7D 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
C1 O2 1.243(6) .
C1 O1 1.262(5) .
C1 C2 1.493(6) .
C2 C3 1.345(7) .
C2 C7 1.376(7) .
C3 C4 1.382(7) .
C3 H3 0.9300 .
C4 C5 1.345(7) .
C4 H4 0.9300 .
C5 C6 1.363(7) .
C5 C8 1.519(6) .
C6 C7 1.376(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.527(6) .
C8 C16 1.529(6) .
C8 H8 0.9800 .
C9 C10 1.365(7) .
C9 C14 1.387(7) .
C10 C11 1.397(7) .
C10 H10 0.9300 .
C11 C12 1.357(7) .
C11 H11 0.9300 .
C12 C13 1.374(7) .
C12 C15 1.498(6) .
C13 C14 1.361(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O6 1.239(6) .
C15 O5 1.254(6) .
C16 C17 1.365(7) .
C16 C21 1.388(7) .
C17 C18 1.389(7) .
C17 H17 0.9300 .
C18 C19 1.396(7) .
C18 H18 0.9300 .
C19 C20 1.370(6) .
C19 C22 1.488(6) .
C20 C21 1.380(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O4 1.246(5) .
C22 O3 1.257(5) .
C23 N1 1.307(7) .
C23 C24 1.389(8) .
C23 H23 0.9300 .
C24 C25 1.365(8) .
C24 H24 0.9300 .
C25 C26 1.389(9) .
C25 C25 1.477(10) 2_556
C26 C27 1.372(8) .
C26 H26 0.9300 .
C27 N1 1.349(7) .
C27 H27 0.9300 .
C28 O8 1.162(13) .
C28 N2 1.275(11) .
C28 H28 0.9300 .
C29 N2 1.425(13) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N2 1.392(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Cd1 O6 2.184(3) 4
Cd1 O3 2.276(3) 2_646
Cd1 N1 2.312(4) .
Cd1 O1 2.365(3) .
Cd1 O3 2.479(3) 4_455
Cd1 O2 2.487(4) .
Cd1 O4 2.491(3) 4_455
Cd1 Cd2 3.4748(4) .
Cd2 O5 2.198(3) 4
Cd2 O5 2.198(3) 2_556
Cd2 O1 2.243(3) 3_556
Cd2 O1 2.243(3) .
Cd2 O4 2.347(3) 4_455
Cd2 O4 2.347(3) 2_656
Cd2 Cd1 3.4748(4) 3_556
O3 Cd1 2.276(3) 2_666
O3 Cd1 2.479(3) 4_656
O4 Cd2 2.347(3) 2_656
O4 Cd1 2.491(3) 4_656
O5 Cd2 2.198(3) 2_556
O6 Cd1 2.184(3) 4_556
O7 H7D 0.8500 .
O7 H7A 0.8500 .
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 8.5(8) . .
O1 C1 C2 C3 -175.5(5) . .
O2 C1 C2 C7 -169.4(5) . .
O1 C1 C2 C7 6.6(7) . .
C7 C2 C3 C4 0.4(9) . .
C1 C2 C3 C4 -177.6(6) . .
C2 C3 C4 C5 1.0(11) . .
C3 C4 C5 C6 -1.2(10) . .
C3 C4 C5 C8 176.0(6) . .
C4 C5 C6 C7 0.2(9) . .
C8 C5 C6 C7 -177.2(6) . .
C3 C2 C7 C6 -1.3(9) . .
C1 C2 C7 C6 176.6(5) . .
C5 C6 C7 C2 1.1(10) . .
C4 C5 C8 C9 -99.4(6) . .
C6 C5 C8 C9 77.8(6) . .
C4 C5 C8 C16 28.6(7) . .
C6 C5 C8 C16 -154.2(5) . .
C5 C8 C9 C10 30.8(7) . .
C16 C8 C9 C10 -99.1(6) . .
C5 C8 C9 C14 -150.7(5) . .
C16 C8 C9 C14 79.5(6) . .
C14 C9 C10 C11 -0.1(9) . .
C8 C9 C10 C11 178.5(5) . .
C9 C10 C11 C12 -1.5(10) . .
C10 C11 C12 C13 2.2(9) . .
C10 C11 C12 C15 -178.1(5) . .
C11 C12 C13 C14 -1.3(9) . .
C15 C12 C13 C14 179.0(5) . .
C12 C13 C14 C9 -0.3(10) . .
C10 C9 C14 C13 1.0(9) . .
C8 C9 C14 C13 -177.7(5) . .
C11 C12 C15 O6 168.4(5) . .
C13 C12 C15 O6 -11.9(7) . .
C11 C12 C15 O5 -12.1(7) . .
C13 C12 C15 O5 167.6(5) . .
C5 C8 C16 C17 100.2(5) . .
C9 C8 C16 C17 -131.9(5) . .
C5 C8 C16 C21 -80.4(5) . .
C9 C8 C16 C21 47.5(6) . .
C21 C16 C17 C18 -1.8(8) . .
C8 C16 C17 C18 177.6(5) . .
C16 C17 C18 C19 1.6(9) . .
C17 C18 C19 C20 -0.5(8) . .
C17 C18 C19 C22 -178.8(5) . .
C18 C19 C20 C21 -0.4(8) . .
C22 C19 C20 C21 177.8(4) . .
C19 C20 C21 C16 0.3(8) . .
C17 C16 C21 C20 0.8(8) . .
C8 C16 C21 C20 -178.6(4) . .
C20 C19 C22 O4 11.0(6) . .
C18 C19 C22 O4 -170.8(4) . .
C20 C19 C22 O3 -166.7(4) . .
C18 C19 C22 O3 11.5(6) . .
N1 C23 C24 C25 -2.7(12) . .
C23 C24 C25 C26 3.4(11) . .
C23 C24 C25 C25 -176.7(7) . 2_556
C24 C25 C26 C27 -1.6(11) . .
C25 C25 C26 C27 178.6(7) 2_556 .
C25 C26 C27 N1 -1.3(12) . .
O6 Cd1 Cd2 O5 3.72(15) 4 4
O3 Cd1 Cd2 O5 -37.3(3) 2_646 4
N1 Cd1 Cd2 O5 179.80(16) . 4
O1 Cd1 Cd2 O5 114.99(18) . 4
O3 Cd1 Cd2 O5 -81.92(14) 4_455 4
O2 Cd1 Cd2 O5 99.32(15) . 4
O4 Cd1 Cd2 O5 -114.56(15) 4_455 4
O6 Cd1 Cd2 O5 -176.28(15) 4 2_556
O3 Cd1 Cd2 O5 142.7(3) 2_646 2_556
N1 Cd1 Cd2 O5 -0.20(16) . 2_556
O1 Cd1 Cd2 O5 -65.01(18) . 2_556
O3 Cd1 Cd2 O5 98.08(14) 4_455 2_556
O2 Cd1 Cd2 O5 -80.68(15) . 2_556
O4 Cd1 Cd2 O5 65.44(15) 4_455 2_556
O6 Cd1 Cd2 O1 68.73(18) 4 3_556
O3 Cd1 Cd2 O1 27.7(3) 2_646 3_556
N1 Cd1 Cd2 O1 -115.19(19) . 3_556
O1 Cd1 Cd2 O1 180.0 . 3_556
O3 Cd1 Cd2 O1 -16.90(16) 4_455 3_556
O2 Cd1 Cd2 O1 164.34(17) . 3_556
O4 Cd1 Cd2 O1 -49.55(18) 4_455 3_556
O6 Cd1 Cd2 O1 -111.27(18) 4 .
O3 Cd1 Cd2 O1 -152.3(3) 2_646 .
N1 Cd1 Cd2 O1 64.81(19) . .
O3 Cd1 Cd2 O1 163.10(16) 4_455 .
O2 Cd1 Cd2 O1 -15.66(17) . .
O4 Cd1 Cd2 O1 130.45(18) 4_455 .
O6 Cd1 Cd2 O4 118.28(15) 4 4_455
O3 Cd1 Cd2 O4 77.3(3) 2_646 4_455
N1 Cd1 Cd2 O4 -65.64(16) . 4_455
O1 Cd1 Cd2 O4 -130.45(18) . 4_455
O3 Cd1 Cd2 O4 32.64(13) 4_455 4_455
O2 Cd1 Cd2 O4 -146.11(15) . 4_455
O6 Cd1 Cd2 O4 -61.72(15) 4 2_656
O3 Cd1 Cd2 O4 -102.7(3) 2_646 2_656
N1 Cd1 Cd2 O4 114.36(16) . 2_656
O1 Cd1 Cd2 O4 49.55(18) . 2_656
O3 Cd1 Cd2 O4 -147.36(13) 4_455 2_656
O2 Cd1 Cd2 O4 33.89(15) . 2_656
O4 Cd1 Cd2 O4 180.0 4_455 2_656
O6 Cd1 Cd2 Cd1 -174(10) 4 3_556
O3 Cd1 Cd2 Cd1 145(10) 2_646 3_556
N1 Cd1 Cd2 Cd1 2(10) . 3_556
O1 Cd1 Cd2 Cd1 -63(10) . 3_556
O3 Cd1 Cd2 Cd1 100(10) 4_455 3_556
O2 Cd1 Cd2 Cd1 -79(10) . 3_556
O4 Cd1 Cd2 Cd1 67(10) 4_455 3_556
C24 C23 N1 C27 -0.2(10) . .
C24 C23 N1 Cd1 161.6(6) . .
C26 C27 N1 C23 2.2(10) . .
C26 C27 N1 Cd1 -160.5(6) . .
O6 Cd1 N1 C23 -55(2) 4 .
O3 Cd1 N1 C23 24.1(5) 2_646 .
O1 Cd1 N1 C23 -132.9(5) . .
O3 Cd1 N1 C23 103.4(5) 4_455 .
O2 Cd1 N1 C23 -79.6(5) . .
O4 Cd1 N1 C23 153.7(5) 4_455 .
Cd2 Cd1 N1 C23 -168.3(5) . .
O6 Cd1 N1 C27 107(2) 4 .
O3 Cd1 N1 C27 -174.3(4) 2_646 .
O1 Cd1 N1 C27 28.7(4) . .
O3 Cd1 N1 C27 -95.1(4) 4_455 .
O2 Cd1 N1 C27 82.0(4) . .
O4 Cd1 N1 C27 -44.8(4) 4_455 .
Cd2 Cd1 N1 C27 -6.7(5) . .
O8 C28 N2 C30 175.7(9) . .
O8 C28 N2 C29 -6.1(19) . .
O2 C1 O1 Cd2 -121.9(9) . .
C2 C1 O1 Cd2 62.1(12) . .
O2 C1 O1 Cd1 11.1(5) . .
C2 C1 O1 Cd1 -165.0(4) . .
O5 Cd2 O1 C1 73.8(10) 4 .
O5 Cd2 O1 C1 -106.2(10) 2_556 .
O1 Cd2 O1 C1 -89(21) 3_556 .
O4 Cd2 O1 C1 166.4(10) 4_455 .
O4 Cd2 O1 C1 -13.6(10) 2_656 .
Cd1 Cd2 O1 C1 -47.4(11) 3_556 .
Cd1 Cd2 O1 C1 132.6(11) . .
O5 Cd2 O1 Cd1 -58.78(15) 4 .
O5 Cd2 O1 Cd1 121.22(15) 2_556 .
O1 Cd2 O1 Cd1 138(21) 3_556 .
O4 Cd2 O1 Cd1 33.82(12) 4_455 .
O4 Cd2 O1 Cd1 -146.18(12) 2_656 .
Cd1 Cd2 O1 Cd1 180.0 3_556 .
O6 Cd1 O1 C1 -101.3(3) 4 .
O3 Cd1 O1 C1 -11.2(5) 2_646 .
N1 Cd1 O1 C1 74.6(3) . .
O3 Cd1 O1 C1 173.4(3) 4_455 .
O2 Cd1 O1 C1 -5.9(3) . .
O4 Cd1 O1 C1 161.4(3) 4_455 .
Cd2 Cd1 O1 C1 -166.2(4) . .
O6 Cd1 O1 Cd2 64.88(15) 4 .
O3 Cd1 O1 Cd2 155.0(3) 2_646 .
N1 Cd1 O1 Cd2 -119.18(16) . .
O3 Cd1 O1 Cd2 -20.44(19) 4_455 .
O2 Cd1 O1 Cd2 160.3(2) . .
O4 Cd1 O1 Cd2 -32.44(12) 4_455 .
O1 C1 O2 Cd1 -10.5(5) . .
C2 C1 O2 Cd1 165.5(4) . .
O6 Cd1 O2 C1 94.6(3) 4 .
O3 Cd1 O2 C1 -176.2(3) 2_646 .
N1 Cd1 O2 C1 -87.2(3) . .
O1 Cd1 O2 C1 6.0(3) . .
O3 Cd1 O2 C1 -7(3) 4_455 .
O4 Cd1 O2 C1 -9.1(4) 4_455 .
Cd2 Cd1 O2 C1 18.4(3) . .
O4 C22 O3 Cd1 -138.6(7) . 2_666
C19 C22 O3 Cd1 39.0(10) . 2_666
O4 C22 O3 Cd1 -6.0(4) . 4_656
C19 C22 O3 Cd1 171.6(3) . 4_656
O3 C22 O4 Cd2 -91.1(5) . 2_656
C19 C22 O4 Cd2 91.2(5) . 2_656
O3 C22 O4 Cd1 6.0(4) . 4_656
C19 C22 O4 Cd1 -171.7(3) . 4_656
O6 C15 O5 Cd2 -9.7(9) . 2_556
C12 C15 O5 Cd2 170.9(3) . 2_556
O5 C15 O6 Cd1 1.6(8) . 4_556
C12 C15 O6 Cd1 -179.0(3) . 4_556
