#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:30:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179532 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/01/4500167.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_4500167
loop_
_publ_author_name
'Yao, Xiao-Qiang'
'Cao, Da-Peng'
'Hu, Jin-Song'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Chiral and Porous Coordination Polymers Based on an N-Centered Triangular
 Rigid Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              231
_journal_paper_doi               10.1021/cg1011764
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C27 H31 Cd N9 O11'
_chemical_formula_weight         770.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 104.943(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.042(4)
_cell_length_b                   15.420(3)
_cell_length_c                   8.9800(15)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.34
_cell_volume                     3617.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9802
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0571
_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)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4062
_reflns_number_total             5520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1011764_si_002.cif
_cod_data_source_block           1
_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_cell_volume        3617.9(10)
_cod_original_sg_symbol_H-M      ' C2 '
_cod_database_code               4500167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.2938(3) 0.2408(6) 0.4244(10) 0.057(2) Uani 1 1 d .
H1 H 0.2699 0.2097 0.3507 0.068 Uiso 1 1 calc R
C2 C 0.3272(2) 0.3307(5) 0.5961(8) 0.0390(16) Uani 1 1 d .
H2 H 0.3314 0.3753 0.6680 0.047 Uiso 1 1 calc R
C3 C 0.3450(3) 0.2313(6) 0.4542(9) 0.052(2) Uani 1 1 d .
H3 H 0.3624 0.1918 0.4080 0.062 Uiso 1 1 calc R
C4 C 0.1886(3) 0.2990(6) 0.8542(9) 0.0484(19) Uani 1 1 d .
H4 H 0.1990 0.3520 0.9014 0.058 Uiso 1 1 calc R
C5 C 0.1701(3) 0.2347(6) 0.9190(9) 0.0483(19) Uani 1 1 d .
H5 H 0.1647 0.2332 1.0171 0.058 Uiso 1 1 calc R
C6 C 0.1736(3) 0.1980(5) 0.6875(9) 0.0451(19) Uani 1 1 d .
H6 H 0.1712 0.1659 0.5982 0.054 Uiso 1 1 calc R
C7 C 0.1831(3) 0.5323(5) 0.3026(9) 0.049(2) Uani 1 1 d .
H7 H 0.1591 0.5495 0.3546 0.059 Uiso 1 1 calc R
C8 C 0.2452(3) 0.4686(5) 0.2483(9) 0.0477(19) Uani 1 1 d .
H8 H 0.2730 0.4324 0.2530 0.057 Uiso 1 1 calc R
C9 C 0.2308(3) 0.5299(5) 0.1458(9) 0.0467(19) Uani 1 1 d .
H9 H 0.2453 0.5434 0.0654 0.056 Uiso 1 1 calc R
C10 C 0.4190(3) 0.3038(5) 0.6322(9) 0.0425(17) Uani 1 1 d .
C11 C 0.4541(3) 0.2375(5) 0.6352(9) 0.0453(17) Uani 1 1 d .
H11 H 0.4431 0.1845 0.5889 0.054 Uiso 1 1 calc R
C12 C 0.5056(3) 0.2504(5) 0.7075(9) 0.0455(18) Uani 1 1 d .
H12 H 0.5290 0.2061 0.7096 0.055 Uiso 1 1 calc R
C13 C 0.5219(3) 0.3296(5) 0.7767(9) 0.0448(18) Uani 1 1 d .
C14 C 0.4868(3) 0.3959(5) 0.7736(9) 0.0449(18) Uani 1 1 d .
H14 H 0.4978 0.4489 0.8199 0.054 Uiso 1 1 calc R
C15 C 0.4354(3) 0.3830(5) 0.7013(8) 0.042(2) Uani 1 1 d .
H15 H 0.4119 0.4273 0.6993 0.050 Uiso 1 1 calc R
C16 C 0.5964(3) 0.4231(5) 0.8408(9) 0.0446(19) Uani 1 1 d .
C17 C 0.5886(3) 0.4642(6) 0.6988(10) 0.053(2) Uani 1 1 d .
H17 H 0.5692 0.4372 0.6103 0.064 Uiso 1 1 calc R
C18 C 0.6098(3) 0.5455(5) 0.6892(9) 0.0486(19) Uani 1 1 d .
H18 H 0.6046 0.5729 0.5942 0.058 Uiso 1 1 calc R
C19 C 0.6387(3) 0.5857(6) 0.8216(10) 0.051(2) Uani 1 1 d .
C20 C 0.6466(3) 0.5447(5) 0.9636(9) 0.0446(18) Uani 1 1 d .
H20 H 0.6659 0.5716 1.0522 0.054 Uiso 1 1 calc R
C21 C 0.6254(3) 0.4634(6) 0.9732(10) 0.048(2) Uani 1 1 d .
H21 H 0.6306 0.4359 1.0682 0.057 Uiso 1 1 calc R
C22 C 0.1613(3) 0.6409(5) 0.1050(8) 0.0372(16) Uani 1 1 d .
C23 C 0.1843(3) 0.7007(5) 0.0283(8) 0.0431(17) Uani 1 1 d .
H23 H 0.2188 0.6955 0.0316 0.052 Uiso 1 1 calc R
C24 C 0.1556(3) 0.7684(5) -0.0532(9) 0.0481(19) Uani 1 1 d .
H24 H 0.1710 0.8084 -0.1045 0.058 Uiso 1 1 calc R
C25 C 0.1040(3) 0.7762(5) -0.0581(11) 0.048(2) Uani 1 1 d .
C26 C 0.0811(3) 0.7163(5) 0.0186(9) 0.0475(19) Uani 1 1 d .
H26 H 0.0465 0.7215 0.0153 0.057 Uiso 1 1 calc R
C27 C 0.1097(3) 0.6486(5) 0.1001(9) 0.0450(18) Uani 1 1 d .
H27 H 0.0944 0.6086 0.1514 0.054 Uiso 1 1 calc R
Cd1 Cd 0.206527(18) 0.36273(3) 0.52078(6) 0.04425(15) Uani 1 1 d .
N1 N 0.2825(2) 0.3032(4) 0.5192(7) 0.0439(14) Uani 1 1 d .
N2 N 0.3663(2) 0.2899(4) 0.5639(7) 0.0432(15) Uani 1 1 d .
N3 N 0.5742(2) 0.3426(4) 0.8554(7) 0.0436(17) Uani 1 1 d .
N4 N 0.1905(3) 0.2778(5) 0.7087(8) 0.0487(18) Uani 1 1 d .
N5 N 0.1605(2) 0.1694(5) 0.8090(7) 0.0493(16) Uani 1 1 d .
N6 N 0.2153(2) 0.4640(4) 0.3454(7) 0.0459(16) Uani 1 1 d .
N7 N 0.1896(2) 0.5707(4) 0.1808(7) 0.0473(16) Uani 1 1 d .
N8 N 0.1234(2) 0.2779(5) 0.3013(7) 0.0515(17) Uani 1 1 d .
N9 N 0.2275(2) 0.5061(4) 0.7237(8) 0.0466(16) Uani 1 1 d .
O1 O 0.2623(2) 0.4642(4) 0.7139(6) 0.0481(13) Uani 1 1 d .
O2 O 0.1813(2) 0.4898(4) 0.6551(6) 0.045 Uani 1 1 d .
O3 O 0.23584(18) 0.5755(4) 0.7905(6) 0.043 Uani 1 1 d .
O4 O 0.1673(2) 0.2476(4) 0.3226(6) 0.0517(14) Uani 1 1 d .
O5 O 0.11974(16) 0.3526(5) 0.3804(5) 0.0475(13) Uani 1 1 d .
O6 O 0.0825(2) 0.2428(4) 0.2092(9) 0.076 Uani 1 1 d .
O7 O 0.1564(2) 0.0622(4) 0.3620(6) 0.0490(13) Uani 1 1 d .
H7D H 0.1586 0.1166 0.3503 0.059 Uiso 1 1 d R
H7B H 0.1862 0.0407 0.3930 0.059 Uiso 1 1 d R
O8 O 0.9785(4) 0.5105(7) 0.1450(12) 0.051(3) Uani 0.50 1 d P
H8D H 0.9559 0.4924 0.1879 0.061 Uiso 0.50 1 d PR
H8A H 1.0070 0.4863 0.1868 0.061 Uiso 0.50 1 d PR
O9 O 0.0585(4) 0.5000(7) 0.3207(13) 0.052(3) Uani 0.50 1 d P
H9D H 0.0771 0.4568 0.3589 0.062 Uiso 0.50 1 d PR
H9A H 0.0445 0.4791 0.2323 0.062 Uiso 0.50 1 d PR
O10 O 0.0563(4) 0.5526(8) 0.6312(12) 0.057(3) Uani 0.50 1 d P
H10B H 0.0416 0.5635 0.5382 0.068 Uiso 0.50 1 d PR
H10D H 0.0825 0.5258 0.6171 0.068 Uiso 0.50 1 d PR
O11 O 0.0118(4) 0.2169(7) 0.4286(13) 0.052(3) Uani 0.50 1 d P
H11B H 0.0241 0.1958 0.5179 0.063 Uiso 0.50 1 d PR
H11D H 0.0345 0.2158 0.3784 0.063 Uiso 0.50 1 d PR
O12 O 0.0012(2) 0.1378(3) 0.0690(6) 0.0527(14) Uani 1 1 d .
H12D H 0.0239 0.1766 0.0996 0.063 Uiso 1 1 d R
H12A H -0.0158 0.1464 -0.0175 0.063 Uiso 1 1 d R
O13 O 0.9768(4) 0.3047(7) 0.2695(13) 0.054(3) Uani 0.50 1 d P
H13A H 0.9446 0.3109 0.2528 0.065 Uiso 0.50 1 d PR
H13B H 0.9898 0.2957 0.3650 0.065 Uiso 0.50 1 d PR
O14 O 0.0000 0.3474(5) 1.0000 0.050(2) Uani 1 2 d S
H14B H 0.0299 0.3290 1.0026 0.060 Uiso 0.50 1 d PR
H14C H -0.0216 0.3240 0.9250 0.060 Uiso 0.50 1 d PR
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
C3 C1 N1 109.6(7) . .
C3 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
N1 C2 N2 114.5(7) . .
N1 C2 H2 122.7 . .
N2 C2 H2 122.7 . .
C1 C3 N2 107.2(7) . .
C1 C3 H3 126.4 . .
N2 C3 H3 126.4 . .
C5 C4 N4 110.9(8) . .
C5 C4 H4 124.6 . .
N4 C4 H4 124.6 . .
C4 C5 N5 104.8(7) . .
C4 C5 H5 127.6 . .
N5 C5 H5 127.6 . .
N5 C6 N4 110.8(8) . .
N5 C6 H6 124.6 . .
N4 C6 H6 124.6 . .
N7 C7 N6 112.1(7) . .
N7 C7 H7 124.0 . .
N6 C7 H7 124.0 . .
C9 C8 N6 112.3(7) . .
C9 C8 H8 123.9 . .
N6 C8 H8 123.9 . .
C8 C9 N7 106.2(7) . .
C8 C9 H9 126.9 . .
N7 C9 H9 126.9 . .
C11 C10 C15 120.0(7) . .
C11 C10 N2 120.2(8) . .
C15 C10 N2 119.7(7) . .
C12 C11 C10 120.0(8) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0(7) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.0(7) . .
C12 C13 N3 120.5(7) . .
C14 C13 N3 119.5(7) . .
C15 C14 C13 120.0(7) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.0(6) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C17 C16 C21 120.0(7) . .
C17 C16 N3 121.5(8) . .
C21 C16 N3 118.5(7) . .
C18 C17 C16 120.0(8) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0(8) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0(8) . .
C20 C19 N5 120.9(8) . 3
C18 C19 N5 119.1(7) . 3
C19 C20 C21 120.0(8) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 120.0(8) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C23 C22 C27 120.0(7) . .
C23 C22 N7 119.8(6) . .
C27 C22 N7 120.1(6) . .
C22 C23 C24 120.0(7) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0(7) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C25 C24 120.0(8) . .
C26 C25 N3 119.4(7) . 3_454
C24 C25 N3 120.5(7) . 3_454
C25 C26 C27 120.0(8) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C22 120.0(7) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
N1 Cd1 N4 96.9(2) . .
N1 Cd1 N6 91.0(2) . .
N4 Cd1 N6 171.0(3) . .
N1 Cd1 O5 138.6(2) . .
N4 Cd1 O5 90.3(2) . .
N6 Cd1 O5 86.7(2) . .
N1 Cd1 O2 133.5(2) . .
N4 Cd1 O2 88.0(2) . .
N6 Cd1 O2 83.4(2) . .
O5 Cd1 O2 87.2(2) . .
N1 Cd1 O1 82.7(2) . .
N4 Cd1 O1 92.4(2) . .
N6 Cd1 O1 84.2(2) . .
O5 Cd1 O1 137.8(2) . .
O2 Cd1 O1 50.85(18) . .
N1 Cd1 O4 85.9(2) . .
N4 Cd1 O4 89.6(2) . .
N6 Cd1 O4 95.4(2) . .
O5 Cd1 O4 53.4(2) . .
O2 Cd1 O4 140.51(18) . .
O1 Cd1 O4 168.58(17) . .
C2 N1 C1 103.5(6) . .
C2 N1 Cd1 126.1(5) . .
C1 N1 Cd1 129.8(5) . .
C2 N2 C3 105.2(6) . .
C2 N2 C10 127.2(7) . .
C3 N2 C10 127.5(6) . .
C16 N3 C25 119.9(6) . 3_546
C16 N3 C13 118.3(6) . .
C25 N3 C13 121.8(6) 3_546 .
C6 N4 C4 105.5(7) . .
C6 N4 Cd1 124.2(6) . .
C4 N4 Cd1 129.7(6) . .
C6 N5 C5 108.0(7) . .
C6 N5 C19 125.0(8) . 3_445
C5 N5 C19 127.1(7) . 3_445
C8 N6 C7 103.0(6) . .
C8 N6 Cd1 132.8(5) . .
C7 N6 Cd1 123.7(5) . .
C7 N7 C9 106.1(6) . .
C7 N7 C22 126.0(6) . .
C9 N7 C22 127.8(6) . .
O4 N8 O6 123.9(7) . .
O4 N8 O5 115.5(6) . .
O6 N8 O5 120.6(5) . .
O1 N9 O3 118.4(6) . .
O1 N9 O2 124.6(7) . .
O3 N9 O2 116.5(6) . .
N9 O1 Cd1 92.6(5) . .
N9 O2 Cd1 91.8(4) . .
N8 O4 Cd1 93.2(5) . .
N8 O5 Cd1 97.9(4) . .
H7D O7 H7B 109.5 . .
H8D O8 H8A 109.4 . .
H9D O9 H9A 98.8 . .
H10B O10 H10D 98.4 . .
O11 O11 H11B 51.2 2_556 .
O11 O11 H11D 158.9 2_556 .
H11B O11 H11D 109.4 . .
O12 O12 H12D 100.0 2 .
O12 O12 H12A 32.3 2 .
H12D O12 H12A 112.4 . .
H13A O13 H13B 109.5 . .
H14B O14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.348(10) .
C1 N1 1.372(10) .
C1 H1 0.9300 .
C2 N1 1.299(9) .
C2 N2 1.325(8) .
C2 H2 0.9300 .
C3 N2 1.351(10) .
C3 H3 0.9300 .
C4 C5 1.313(11) .
C4 N4 1.360(11) .
C4 H4 0.9300 .
C5 N5 1.386(11) .
C5 H5 0.9300 .
C6 N5 1.308(10) .
C6 N4 1.310(11) .
C6 H6 0.9300 .
C7 N7 1.295(10) .
C7 N6 1.359(9) .
C7 H7 0.9300 .
C8 C9 1.306(10) .
C8 N6 1.334(9) .
C8 H8 0.9300 .
C9 N7 1.383(9) .
C9 H9 0.9300 .
C10 C11 1.390(11) .
C10 C15 1.390(11) .
C10 N2 1.415(9) .
C11 C12 1.390(11) .
C11 H11 0.9300 .
C12 C13 1.390(11) .
C12 H12 0.9300 .
C13 C14 1.390(10) .
C13 N3 1.421(9) .
C14 C15 1.390(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.390(11) .
C16 C21 1.390(12) .
C16 N3 1.400(10) .
C17 C18 1.390(11) .
C17 H17 0.9300 .
C18 C19 1.390(12) .
C18 H18 0.9300 .
C19 C20 1.390(11) .
C19 N5 1.435(11) 3
C20 C21 1.390(11) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.390(10) .
C22 C27 1.390(10) .
C22 N7 1.397(9) .
C23 C24 1.390(10) .
C23 H23 0.9300 .
C24 C25 1.390(11) .
C24 H24 0.9300 .
C25 C26 1.390(11) .
C25 N3 1.408(10) 3_454
C26 C27 1.390(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
Cd1 N1 2.253(6) .
Cd1 N4 2.265(6) .
Cd1 N6 2.273(6) .
Cd1 O5 2.366(4) .
Cd1 O2 2.487(6) .
Cd1 O1 2.526(5) .
Cd1 O4 2.544(6) .
N3 C25 1.408(10) 3_546
N5 C19 1.435(11) 3_445
N8 O4 1.242(8) .
N8 O6 1.316(9) .
N8 O5 1.370(9) .
N9 O1 1.162(8) .
N9 O3 1.219(8) .
N9 O2 1.268(8) .
O7 H7D 0.8500 .
O7 H7B 0.8496 .
O8 H8D 0.8497 .
O8 H8A 0.8502 .
O9 H9D 0.8504 .
O9 H9A 0.8500 .
O10 H10B 0.8433 .
O10 H10D 0.8592 .
O11 O11 1.58(2) 2_556
O11 H11B 0.8498 .
O11 H11D 0.8502 .
O12 O12 1.223(10) 2
O12 H12D 0.8501 .
O12 H12A 0.8044 .
O13 H13A 0.8500 .
O13 H13B 0.8501 .
O14 H14B 0.8501 .
O14 H14C 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
N1 C1 C3 N2 -2.3(10) . .
N4 C4 C5 N5 0.7(9) . .
N6 C8 C9 N7 2.2(10) . .
C15 C10 C11 C12 0.0(11) . .
N2 C10 C11 C12 -177.6(7) . .
C10 C11 C12 C13 0.0(12) . .
C11 C12 C13 C14 0.0(11) . .
C11 C12 C13 N3 177.9(7) . .
C12 C13 C14 C15 0.0(11) . .
N3 C13 C14 C15 -177.9(6) . .
C13 C14 C15 C10 0.0(11) . .
C11 C10 C15 C14 0.0(11) . .
N2 C10 C15 C14 177.6(7) . .
C21 C16 C17 C18 0.0(13) . .
N3 C16 C17 C18 177.8(8) . .
C16 C17 C18 C19 0.0(13) . .
C17 C18 C19 C20 0.0(13) . .
C17 C18 C19 N5 179.7(7) . 3
C18 C19 C20 C21 0.0(12) . .
N5 C19 C20 C21 -179.7(7) 3 .
C19 C20 C21 C16 0.0(13) . .
C17 C16 C21 C20 0.0(13) . .
N3 C16 C21 C20 -177.8(7) . .
C27 C22 C23 C24 0.0(12) . .
N7 C22 C23 C24 177.0(8) . .
C22 C23 C24 C25 0.0(13) . .
C23 C24 C25 C26 0.0(13) . .
C23 C24 C25 N3 -177.8(8) . 3_454
C24 C25 C26 C27 0.0(14) . .
N3 C25 C26 C27 177.8(8) 3_454 .
C25 C26 C27 C22 0.0(13) . .
C23 C22 C27 C26 0.0(12) . .
N7 C22 C27 C26 -177.0(8) . .
N2 C2 N1 C1 -2.2(9) . .
N2 C2 N1 Cd1 -173.5(5) . .
C3 C1 N1 C2 2.7(9) . .
C3 C1 N1 Cd1 173.5(6) . .
N4 Cd1 N1 C2 -93.7(6) . .
N6 Cd1 N1 C2 81.9(6) . .
O5 Cd1 N1 C2 168.0(5) . .
O2 Cd1 N1 C2 0.0(7) . .
O1 Cd1 N1 C2 -2.2(6) . .
O4 Cd1 N1 C2 177.2(6) . .
N4 Cd1 N1 C1 97.3(7) . .
N6 Cd1 N1 C1 -87.1(7) . .
O5 Cd1 N1 C1 -1.0(9) . .
O2 Cd1 N1 C1 -169.0(6) . .
O1 Cd1 N1 C1 -171.2(7) . .
O4 Cd1 N1 C1 8.2(7) . .
N1 C2 N2 C3 0.9(9) . .
N1 C2 N2 C10 -178.0(7) . .
C1 C3 N2 C2 0.9(9) . .
C1 C3 N2 C10 179.7(7) . .
C11 C10 N2 C2 154.2(8) . .
C15 C10 N2 C2 -23.4(11) . .
C11 C10 N2 C3 -24.5(12) . .
C15 C10 N2 C3 157.9(8) . .
C17 C16 N3 C25 133.3(9) . 3_546
C21 C16 N3 C25 -48.9(11) . 3_546
C17 C16 N3 C13 -44.5(11) . .
C21 C16 N3 C13 133.3(8) . .
C12 C13 N3 C16 141.3(7) . .
C14 C13 N3 C16 -40.8(10) . .
C12 C13 N3 C25 -36.5(11) . 3_546
C14 C13 N3 C25 141.4(8) . 3_546
N5 C6 N4 C4 1.3(9) . .
N5 C6 N4 Cd1 -170.4(5) . .
C5 C4 N4 C6 -1.3(9) . .
C5 C4 N4 Cd1 169.8(5) . .
N1 Cd1 N4 C6 -78.3(7) . .
N6 Cd1 N4 C6 131.1(16) . .
O5 Cd1 N4 C6 60.8(7) . .
O2 Cd1 N4 C6 148.1(7) . .
O1 Cd1 N4 C6 -161.3(6) . .
O4 Cd1 N4 C6 7.5(6) . .
N1 Cd1 N4 C4 112.1(7) . .
N6 Cd1 N4 C4 -38(2) . .
O5 Cd1 N4 C4 -108.7(7) . .
O2 Cd1 N4 C4 -21.5(7) . .
O1 Cd1 N4 C4 29.2(7) . .
O4 Cd1 N4 C4 -162.1(7) . .
N4 C6 N5 C5 -0.9(9) . .
N4 C6 N5 C19 177.6(7) . 3_445
C4 C5 N5 C6 0.1(8) . .
C4 C5 N5 C19 -178.4(7) . 3_445
C9 C8 N6 C7 -4.6(10) . .
C9 C8 N6 Cd1 167.0(6) . .
N7 C7 N6 C8 5.4(10) . .
N7 C7 N6 Cd1 -167.2(6) . .
N1 Cd1 N6 C8 17.6(8) . .
N4 Cd1 N6 C8 168.4(14) . .
O5 Cd1 N6 C8 -121.0(8) . .
O2 Cd1 N6 C8 151.4(8) . .
O1 Cd1 N6 C8 100.2(8) . .
O4 Cd1 N6 C8 -68.3(8) . .
N1 Cd1 N6 C7 -172.3(7) . .
N4 Cd1 N6 C7 -21(2) . .
O5 Cd1 N6 C7 49.1(7) . .
O2 Cd1 N6 C7 -38.5(7) . .
O1 Cd1 N6 C7 -89.7(7) . .
O4 Cd1 N6 C7 101.8(7) . .
N6 C7 N7 C9 -4.2(10) . .
N6 C7 N7 C22 177.6(7) . .
C8 C9 N7 C7 1.2(9) . .
C8 C9 N7 C22 179.4(8) . .
C23 C22 N7 C7 149.6(8) . .
C27 C22 N7 C7 -33.4(12) . .
C23 C22 N7 C9 -28.2(12) . .
C27 C22 N7 C9 148.8(8) . .
O3 N9 O1 Cd1 -168.7(6) . .
O2 N9 O1 Cd1 3.0(7) . .
N1 Cd1 O1 N9 176.3(5) . .
N4 Cd1 O1 N9 -87.1(5) . .
N6 Cd1 O1 N9 84.6(5) . .
O5 Cd1 O1 N9 5.9(6) . .
O2 Cd1 O1 N9 -1.6(4) . .
O4 Cd1 O1 N9 173.3(8) . .
O1 N9 O2 Cd1 -3.1(8) . .
O3 N9 O2 Cd1 168.8(5) . .
N1 Cd1 O2 N9 -1.3(5) . .
N4 Cd1 O2 N9 96.2(4) . .
N6 Cd1 O2 N9 -86.4(4) . .
O5 Cd1 O2 N9 -173.4(4) . .
O1 Cd1 O2 N9 1.5(4) . .
O4 Cd1 O2 N9 -176.9(4) . .
O6 N8 O4 Cd1 -177.2(7) . .
O5 N8 O4 Cd1 3.3(6) . .
N1 Cd1 O4 N8 -174.6(5) . .
N4 Cd1 O4 N8 88.5(5) . .
N6 Cd1 O4 N8 -84.0(5) . .
O5 Cd1 O4 N8 -2.1(4) . .
O2 Cd1 O4 N8 2.2(6) . .
O1 Cd1 O4 N8 -171.6(8) . .
O4 N8 O5 Cd1 -3.6(7) . .
O6 N8 O5 Cd1 176.9(6) . .
N1 Cd1 O5 N8 13.4(6) . .
N4 Cd1 O5 N8 -87.3(4) . .
N6 Cd1 O5 N8 101.1(4) . .
O2 Cd1 O5 N8 -175.3(4) . .
O1 Cd1 O5 N8 178.9(4) . .
O4 Cd1 O5 N8 2.0(4) . .
