#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:47:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180518 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/87/7218709.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_7218709
loop_
_publ_author_name
'Liu, Lei-Lei'
'Yu, Cai-Xia'
'Li, Ya-Ru'
'Han, Jing-Jing'
'Ma, Feng-Ji'
'Ma, Lu-Fang'
_publ_section_title
;
 Positional isomeric effect on the structural variation of Cd(ii)
 coordination polymers based on flexible linear/V-shaped bipyridyl benzene
 ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              653
_journal_paper_doi               10.1039/C4CE01856G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C41 H32 Cd N5 O7'
_chemical_formula_sum            'C41 H32 Cd N5 O7'
_chemical_formula_weight         819.12
_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
_cell_angle_alpha                101.25(3)
_cell_angle_beta                 97.92(3)
_cell_angle_gamma                96.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.820(2)
_cell_length_b                   11.519(2)
_cell_length_c                   16.954(3)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.48
_cell_volume                     1843.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A '
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0421
_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)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                5330
_reflns_number_total             6473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01856g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7218705--7218709.cif.'
_cod_original_cell_volume        1843.6(6)
_cod_database_code               7218709
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 0.54466(3) 0.21640(2) 0.752879(15) 0.03957(12) Uani 1 1 d .
C1 C 0.6604(4) 0.3654(4) 0.6502(3) 0.0500(10) Uani 1 1 d .
C2 C 0.7207(4) 0.3842(3) 0.5741(2) 0.0463(9) Uani 1 1 d .
C3 C 0.8493(4) 0.3508(4) 0.5651(3) 0.0563(10) Uani 1 1 d .
H3 H 0.8978 0.3216 0.6064 0.068 Uiso 1 1 calc R
C4 C 0.9076(5) 0.3591(4) 0.4975(3) 0.0696(13) Uani 1 1 d .
H4 H 0.9956 0.3379 0.4940 0.084 Uiso 1 1 calc R
C5 C 0.8365(6) 0.3989(5) 0.4345(3) 0.0824(16) Uani 1 1 d .
H5 H 0.8745 0.4014 0.3875 0.099 Uiso 1 1 calc R
C6 C 0.7091(5) 0.4350(4) 0.4414(3) 0.0706(13) Uani 1 1 d .
H6 H 0.6617 0.4635 0.3994 0.085 Uiso 1 1 calc R
C7 C 0.6507(4) 0.4289(4) 0.5113(3) 0.0514(10) Uani 1 1 d .
C8 C 0.5555(4) 0.0077(3) 0.8077(2) 0.0420(9) Uani 1 1 d .
C9 C 0.5541(3) -0.1060(3) 0.8392(2) 0.0389(8) Uani 1 1 d .
C10 C 0.5620(4) -0.2127(4) 0.7879(3) 0.0540(10) Uani 1 1 d .
H10 H 0.5716 -0.2136 0.7340 0.065 Uiso 1 1 calc R
C11 C 0.5558(5) -0.3172(4) 0.8147(3) 0.0638(12) Uani 1 1 d .
H11 H 0.5581 -0.3887 0.7787 0.077 Uiso 1 1 calc R
C12 C 0.5462(4) -0.3171(4) 0.8946(3) 0.0583(11) Uani 1 1 d .
H12 H 0.5446 -0.3883 0.9129 0.070 Uiso 1 1 calc R
C13 C 0.5390(4) -0.2126(3) 0.9478(3) 0.0479(9) Uani 1 1 d .
H13 H 0.5335 -0.2124 1.0022 0.057 Uiso 1 1 calc R
C14 C 0.5401(3) -0.1069(3) 0.9198(2) 0.0390(8) Uani 1 1 d .
C15 C 0.2946(4) 0.3888(4) 0.7465(3) 0.0538(10) Uani 1 1 d .
H15 H 0.3588 0.4376 0.7274 0.065 Uiso 1 1 calc R
C16 C 0.1618(5) 0.4152(4) 0.7438(3) 0.0650(12) Uani 1 1 d .
H16 H 0.1365 0.4801 0.7230 0.078 Uiso 1 1 calc R
C17 C 0.0664(4) 0.3441(4) 0.7723(3) 0.0575(11) Uani 1 1 d .
H17 H -0.0244 0.3603 0.7709 0.069 Uiso 1 1 calc R
C18 C 0.1060(4) 0.2490(3) 0.8027(2) 0.0464(9) Uani 1 1 d .
C19 C 0.2421(4) 0.2300(4) 0.8026(3) 0.0511(10) Uani 1 1 d .
H19 H 0.2699 0.1659 0.8234 0.061 Uiso 1 1 calc R
C20 C 0.0103(4) 0.1661(4) 0.8355(3) 0.0575(11) Uani 1 1 d .
H20A H -0.0836 0.1852 0.8271 0.069 Uiso 1 1 calc R
H20B H 0.0097 0.0839 0.8079 0.069 Uiso 1 1 calc R
C21 C 0.0261(4) 0.0883(4) 0.9570(3) 0.0508(10) Uani 1 1 d .
C22 C -0.0745(4) -0.0089(4) 0.9226(3) 0.0567(11) Uani 1 1 d .
H22 H -0.1245 -0.0155 0.8708 0.068 Uiso 1 1 calc R
C23 C 0.0997(4) 0.0961(4) 1.0336(3) 0.0570(11) Uani 1 1 d .
H23 H 0.1678 0.1614 1.0563 0.068 Uiso 1 1 calc R
C24 C 0.3848(5) -0.0103(4) 0.6113(3) 0.0730(14) Uani 1 1 d .
H24 H 0.4103 -0.0500 0.6526 0.088 Uiso 1 1 calc R
C25 C 0.3243(7) -0.0757(5) 0.5380(4) 0.104(2) Uani 1 1 d .
H25 H 0.3085 -0.1587 0.5289 0.125 Uiso 1 1 calc R
C26 C 0.2858(6) -0.0177(5) 0.4758(3) 0.0903(18) Uani 1 1 d .
H26 H 0.2465 -0.0612 0.4239 0.108 Uiso 1 1 calc R
C27 C 0.3064(4) 0.1051(4) 0.4921(3) 0.0591(11) Uani 1 1 d .
C28 C 0.3702(4) 0.1631(4) 0.5685(2) 0.0527(10) Uani 1 1 d .
H28 H 0.3867 0.2463 0.5797 0.063 Uiso 1 1 calc R
C29 C 0.2706(5) 0.1745(5) 0.4282(3) 0.0793(15) Uani 1 1 d .
H29A H 0.3003 0.2592 0.4503 0.095 Uiso 1 1 calc R
H29B H 0.3181 0.1502 0.3825 0.095 Uiso 1 1 calc R
C30 C 0.0785(4) 0.2017(4) 0.3368(2) 0.0507(10) Uani 1 1 d .
C31 C -0.0470(4) 0.1484(4) 0.2912(3) 0.0593(11) Uani 1 1 d .
H31 H -0.0955 0.0836 0.3055 0.071 Uiso 1 1 calc R
C32 C -0.1029(4) 0.1898(4) 0.2238(3) 0.0600(11) Uani 1 1 d .
H32 H -0.1886 0.1538 0.1934 0.072 Uiso 1 1 calc R
C33 C -0.0289(4) 0.2852(4) 0.2029(2) 0.0528(10) Uani 1 1 d .
C34 C 0.0942(4) 0.3415(4) 0.2503(3) 0.0598(11) Uani 1 1 d .
H34 H 0.1408 0.4084 0.2374 0.072 Uiso 1 1 calc R
C35 C 0.1493(5) 0.2998(4) 0.3168(3) 0.0621(12) Uani 1 1 d .
H35 H 0.2337 0.3375 0.3481 0.074 Uiso 1 1 calc R
C36 C -0.1864(4) 0.2715(4) 0.0813(3) 0.0598(11) Uani 1 1 d .
H36A H -0.2664 0.2694 0.1090 0.072 Uiso 1 1 calc R
H36B H -0.1729 0.1899 0.0600 0.072 Uiso 1 1 calc R
C37 C -0.2108(4) 0.3360(4) 0.0123(2) 0.0469(9) Uani 1 1 d .
C38 C -0.2839(4) 0.2729(3) -0.0616(2) 0.0429(8) Uani 1 1 d .
H38 H -0.3136 0.1917 -0.0673 0.051 Uiso 1 1 calc R
C39 C -0.2685(4) 0.4385(4) -0.1178(3) 0.0567(11) Uani 1 1 d .
H39 H -0.2870 0.4740 -0.1622 0.068 Uiso 1 1 calc R
C40 C -0.1947(5) 0.5069(4) -0.0457(3) 0.0758(15) Uani 1 1 d .
H40 H -0.1643 0.5876 -0.0416 0.091 Uiso 1 1 calc R
C41 C -0.1661(5) 0.4556(4) 0.0195(3) 0.0707(14) Uani 1 1 d .
H41 H -0.1168 0.5013 0.0686 0.085 Uiso 1 1 calc R
N1 N 0.5118(4) 0.4554(3) 0.5142(2) 0.0564(9) Uani 1 1 d .
N2 N 0.5379(3) 0.0045(3) 0.97389(18) 0.0377(7) Uani 1 1 d .
N3 N 0.3362(3) 0.2964(3) 0.77513(19) 0.0441(7) Uani 1 1 d .
N4 N 0.4101(3) 0.1084(3) 0.62800(19) 0.0497(8) Uani 1 1 d .
N5 N -0.3143(3) 0.3225(3) -0.12569(18) 0.0438(7) Uani 1 1 d .
O1 O 0.6962(3) 0.2795(3) 0.67726(19) 0.0689(9) Uani 1 1 d .
O2 O 0.5814(3) 0.4309(3) 0.67655(19) 0.0769(10) Uani 1 1 d .
O3 O 0.4639(3) 0.0714(2) 0.82364(18) 0.0563(7) Uani 1 1 d .
O4 O 0.6457(3) 0.0328(3) 0.76656(17) 0.0552(7) Uani 1 1 d .
O5 O 0.0605(3) 0.1818(3) 0.92003(19) 0.0667(8) Uani 1 1 d .
O6 O 0.1273(3) 0.1534(3) 0.40195(18) 0.0654(8) Uani 1 1 d .
O7 O -0.0690(3) 0.3315(3) 0.13562(18) 0.0681(9) 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 N5 91.87(12) . 1_656
O1 Cd1 O3 149.20(12) . .
N5 Cd1 O3 89.16(11) 1_656 .
O1 Cd1 N4 86.22(12) . .
N5 Cd1 N4 177.78(11) 1_656 .
O3 Cd1 N4 91.91(11) . .
O1 Cd1 N3 125.55(12) . .
N5 Cd1 N3 97.67(11) 1_656 .
O3 Cd1 N3 84.70(10) . .
N4 Cd1 N3 84.38(12) . .
O1 Cd1 O4 95.37(11) . .
N5 Cd1 O4 90.70(10) 1_656 .
O3 Cd1 O4 53.83(9) . .
N4 Cd1 O4 88.36(10) . .
N3 Cd1 O4 137.63(10) . .
O1 Cd1 C8 122.26(12) . .
N5 Cd1 C8 89.82(11) 1_656 .
O3 Cd1 C8 26.94(10) . .
N4 Cd1 C8 90.25(11) . .
N3 Cd1 C8 111.29(11) . .
O4 Cd1 C8 26.89(10) . .
O2 C1 O1 126.3(4) . .
O2 C1 C2 119.2(4) . .
O1 C1 C2 114.5(4) . .
C3 C2 C7 117.7(4) . .
C3 C2 C1 118.3(4) . .
C7 C2 C1 124.0(4) . .
C4 C3 C2 122.1(4) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 120.1(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.8(5) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.1(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.2(4) . .
C6 C7 N1 119.5(4) . .
C2 C7 N1 120.0(4) . .
O4 C8 O3 123.3(3) . .
O4 C8 C9 119.0(3) . .
O3 C8 C9 117.8(3) . .
O4 C8 Cd1 64.1(2) . .
O3 C8 Cd1 59.22(19) . .
C9 C8 Cd1 176.9(3) . .
C10 C9 C14 118.4(3) . .
C10 C9 C8 120.4(3) . .
C14 C9 C8 121.2(3) . .
C11 C10 C9 121.1(4) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 120.3(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 120.3(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 119.4(4) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C13 C14 C9 120.4(3) . .
C13 C14 N2 121.1(3) . .
C9 C14 N2 118.3(3) . .
N3 C15 C16 123.1(4) . .
N3 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C17 118.8(4) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 119.6(4) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 117.0(4) . .
C17 C18 C20 123.8(4) . .
C19 C18 C20 119.1(4) . .
N3 C19 C18 124.9(4) . .
N3 C19 H19 117.6 . .
C18 C19 H19 117.6 . .
O5 C20 C18 107.2(3) . .
O5 C20 H20A 110.3 . .
C18 C20 H20A 110.3 . .
O5 C20 H20B 110.3 . .
C18 C20 H20B 110.3 . .
H20A C20 H20B 108.5 . .
C23 C21 O5 115.7(4) . .
C23 C21 C22 119.6(4) . .
O5 C21 C22 124.7(4) . .
C23 C22 C21 119.0(4) 2_557 .
C23 C22 H22 120.5 2_557 .
C21 C22 H22 120.5 . .
C21 C23 C22 121.4(4) . 2_557
C21 C23 H23 119.3 . .
C22 C23 H23 119.3 2_557 .
N4 C24 C25 123.4(5) . .
N4 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
C24 C25 C26 119.0(5) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 118.9(4) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C28 C27 C26 117.4(4) . .
C28 C27 C29 120.1(4) . .
C26 C27 C29 122.3(4) . .
N4 C28 C27 124.1(4) . .
N4 C28 H28 117.9 . .
C27 C28 H28 117.9 . .
O6 C29 C27 109.2(4) . .
O6 C29 H29A 109.8 . .
C27 C29 H29A 109.8 . .
O6 C29 H29B 109.8 . .
C27 C29 H29B 109.8 . .
H29A C29 H29B 108.3 . .
C31 C30 C35 119.6(4) . .
C31 C30 O6 117.0(4) . .
C35 C30 O6 123.4(4) . .
C30 C31 C32 120.9(4) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C33 C32 C31 118.8(4) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
C34 C33 C32 120.4(4) . .
C34 C33 O7 114.8(4) . .
C32 C33 O7 124.8(4) . .
C33 C34 C35 120.5(4) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C30 119.7(4) . .
C34 C35 H35 120.2 . .
C30 C35 H35 120.2 . .
O7 C36 C37 108.9(3) . .
O7 C36 H36A 109.9 . .
C37 C36 H36A 109.9 . .
O7 C36 H36B 109.9 . .
C37 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
C41 C37 C38 117.7(4) . .
C41 C37 C36 123.6(4) . .
C38 C37 C36 118.7(4) . .
N5 C38 C37 123.3(4) . .
N5 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
N5 C39 C40 121.6(4) . .
N5 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C41 C40 C39 119.7(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C37 119.6(4) . .
C40 C41 H41 120.2 . .
C37 C41 H41 120.2 . .
N1 N1 C7 113.0(4) 2_666 .
N2 N2 C14 113.0(4) 2_657 .
C19 N3 C15 116.6(3) . .
C19 N3 Cd1 117.1(2) . .
C15 N3 Cd1 124.8(3) . .
C28 N4 C24 117.2(4) . .
C28 N4 Cd1 121.1(3) . .
C24 N4 Cd1 121.3(3) . .
C38 N5 C39 118.1(3) . .
C38 N5 Cd1 122.4(2) . 1_454
C39 N5 Cd1 119.4(3) . 1_454
C1 O1 Cd1 111.0(3) . .
C8 O3 Cd1 93.8(2) . .
C8 O4 Cd1 89.1(2) . .
C21 O5 C20 117.6(3) . .
C30 O6 C29 116.4(3) . .
C33 O7 C36 117.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.244(3) .
Cd1 N5 2.345(3) 1_656
Cd1 O3 2.367(3) .
Cd1 N4 2.368(3) .
Cd1 N3 2.384(3) .
Cd1 O4 2.472(3) .
Cd1 C8 2.749(4) .
C1 O2 1.211(5) .
C1 O1 1.234(5) .
C1 C2 1.534(6) .
C2 C3 1.381(6) .
C2 C7 1.401(5) .
C3 C4 1.363(6) .
C3 H3 0.9300 .
C4 C5 1.378(7) .
C4 H4 0.9300 .
C5 C6 1.375(7) .
C5 H5 0.9300 .
C6 C7 1.395(6) .
C6 H6 0.9300 .
C7 N1 1.437(5) .
C8 O4 1.243(4) .
C8 O3 1.248(4) .
C8 C9 1.507(5) .
C9 C10 1.377(5) .
C9 C14 1.393(5) .
C10 C11 1.365(6) .
C10 H10 0.9300 .
C11 C12 1.370(6) .
C11 H11 0.9300 .
C12 C13 1.372(6) .
C12 H12 0.9300 .
C13 C14 1.390(5) .
C13 H13 0.9300 .
C14 N2 1.429(4) .
C15 N3 1.335(5) .
C15 C16 1.369(6) .
C15 H15 0.9300 .
C16 C17 1.374(6) .
C16 H16 0.9300 .
C17 C18 1.370(5) .
C17 H17 0.9300 .
C18 C19 1.379(5) .
C18 C20 1.501(6) .
C19 N3 1.324(5) .
C19 H19 0.9300 .
C20 O5 1.419(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C23 1.378(6) .
C21 O5 1.381(5) .
C21 C22 1.381(5) .
C22 C23 1.380(6) 2_557
C22 H22 0.9300 .
C23 C22 1.380(6) 2_557
C23 H23 0.9300 .
C24 N4 1.328(5) .
C24 C25 1.340(7) .
C24 H24 0.9300 .
C25 C26 1.387(8) .
C25 H25 0.9300 .
C26 C27 1.373(7) .
C26 H26 0.9300 .
C27 C28 1.364(6) .
C27 C29 1.495(6) .
C28 N4 1.327(5) .
C28 H28 0.9300 .
C29 O6 1.395(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.370(6) .
C30 C35 1.383(6) .
C30 O6 1.383(5) .
C31 C32 1.389(6) .
C31 H31 0.9300 .
C32 C33 1.379(6) .
C32 H32 0.9300 .
C33 C34 1.370(6) .
C33 O7 1.380(5) .
C34 C35 1.377(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 O7 1.391(5) .
C36 C37 1.508(6) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C41 1.375(6) .
C37 C38 1.376(5) .
C38 N5 1.336(5) .
C38 H38 0.9300 .
C39 N5 1.337(5) .
C39 C40 1.375(6) .
C39 H39 0.9300 .
C40 C41 1.363(6) .
C40 H40 0.9300 .
C41 H41 0.9300 .
N1 N1 1.247(6) 2_666
N2 N2 1.245(6) 2_657
N5 Cd1 2.345(3) 1_454
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
C15 H15 O2 0.93 2.46 3.227(5) 139.6 .
C19 H19 O3 0.93 2.30 3.024(5) 134.6 .
C11 H11 O2 0.93 2.49 3.413(6) 174.5 1_545
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 151.7(4) . .
O1 C1 C2 C3 -30.5(5) . .
O2 C1 C2 C7 -31.0(6) . .
O1 C1 C2 C7 146.8(4) . .
C7 C2 C3 C4 -0.6(6) . .
C1 C2 C3 C4 176.8(4) . .
C2 C3 C4 C5 -1.8(7) . .
C3 C4 C5 C6 2.8(8) . .
C4 C5 C6 C7 -1.4(8) . .
C5 C6 C7 C2 -1.0(7) . .
C5 C6 C7 N1 -173.8(4) . .
C3 C2 C7 C6 2.0(6) . .
C1 C2 C7 C6 -175.3(4) . .
C3 C2 C7 N1 174.7(4) . .
C1 C2 C7 N1 -2.6(6) . .
O1 Cd1 C8 O4 0.2(3) . .
N5 Cd1 C8 O4 -91.9(2) 1_656 .
O3 Cd1 C8 O4 179.6(4) . .
N4 Cd1 C8 O4 85.9(2) . .
N3 Cd1 C8 O4 169.9(2) . .
O1 Cd1 C8 O3 -179.4(2) . .
N5 Cd1 C8 O3 88.5(2) 1_656 .
N4 Cd1 C8 O3 -93.7(2) . .
N3 Cd1 C8 O3 -9.6(2) . .
O4 Cd1 C8 O3 -179.6(4) . .
O1 Cd1 C8 C9 -170(5) . .
N5 Cd1 C8 C9 98(5) 1_656 .
O3 Cd1 C8 C9 9(5) . .
N4 Cd1 C8 C9 -85(5) . .
N3 Cd1 C8 C9 -1(5) . .
O4 Cd1 C8 C9 -171(5) . .
O4 C8 C9 C10 -48.5(5) . .
O3 C8 C9 C10 130.6(4) . .
Cd1 C8 C9 C10 122(5) . .
O4 C8 C9 C14 133.7(4) . .
O3 C8 C9 C14 -47.2(5) . .
Cd1 C8 C9 C14 -56(5) . .
C14 C9 C10 C11 0.2(6) . .
C8 C9 C10 C11 -177.6(4) . .
C9 C10 C11 C12 -2.2(7) . .
C10 C11 C12 C13 1.7(7) . .
C11 C12 C13 C14 0.7(6) . .
C12 C13 C14 C9 -2.7(5) . .
C12 C13 C14 N2 -177.7(3) . .
C10 C9 C14 C13 2.2(5) . .
C8 C9 C14 C13 -180.0(3) . .
C10 C9 C14 N2 177.4(3) . .
C8 C9 C14 N2 -4.8(5) . .
N3 C15 C16 C17 0.4(7) . .
C15 C16 C17 C18 0.1(7) . .
C16 C17 C18 C19 -0.2(6) . .
C16 C17 C18 C20 179.8(4) . .
C17 C18 C19 N3 -0.2(6) . .
C20 C18 C19 N3 179.7(4) . .
C17 C18 C20 O5 -114.7(4) . .
C19 C18 C20 O5 65.4(5) . .
C23 C21 C22 C23 0.5(7) . 2_557
O5 C21 C22 C23 -179.5(4) . 2_557
O5 C21 C23 C22 179.5(4) . 2_557
C22 C21 C23 C22 -0.5(7) . 2_557
N4 C24 C25 C26 0.0(10) . .
C24 C25 C26 C27 -2.2(10) . .
C25 C26 C27 C28 2.9(9) . .
C25 C26 C27 C29 178.7(6) . .
C26 C27 C28 N4 -1.6(7) . .
C29 C27 C28 N4 -177.5(4) . .
C28 C27 C29 O6 -119.8(5) . .
C26 C27 C29 O6 64.5(7) . .
C35 C30 C31 C32 1.5(7) . .
O6 C30 C31 C32 -179.0(4) . .
C30 C31 C32 C33 0.7(7) . .
C31 C32 C33 C34 -3.2(7) . .
C31 C32 C33 O7 176.8(4) . .
C32 C33 C34 C35 3.5(7) . .
O7 C33 C34 C35 -176.5(4) . .
C33 C34 C35 C30 -1.2(7) . .
C31 C30 C35 C34 -1.2(7) . .
O6 C30 C35 C34 179.3(4) . .
O7 C36 C37 C41 -25.6(6) . .
O7 C36 C37 C38 155.6(4) . .
C41 C37 C38 N5 -0.8(6) . .
C36 C37 C38 N5 178.1(4) . .
N5 C39 C40 C41 0.4(8) . .
C39 C40 C41 C37 0.4(8) . .
C38 C37 C41 C40 -0.3(7) . .
C36 C37 C41 C40 -179.1(5) . .
C6 C7 N1 N1 -42.7(6) . 2_666
C2 C7 N1 N1 144.5(5) . 2_666
C13 C14 N2 N2 -38.1(5) . 2_657
C9 C14 N2 N2 146.7(4) . 2_657
C18 C19 N3 C15 0.7(6) . .
C18 C19 N3 Cd1 -165.6(3) . .
C16 C15 N3 C19 -0.8(6) . .
C16 C15 N3 Cd1 164.4(4) . .
O1 Cd1 N3 C19 162.7(3) . .
N5 Cd1 N3 C19 -99.5(3) 1_656 .
O3 Cd1 N3 C19 -11.0(3) . .
N4 Cd1 N3 C19 81.4(3) . .
O4 Cd1 N3 C19 0.1(4) . .
C8 Cd1 N3 C19 -6.7(3) . .
O1 Cd1 N3 C15 -2.4(4) . .
N5 Cd1 N3 C15 95.4(3) 1_656 .
O3 Cd1 N3 C15 -176.2(3) . .
N4 Cd1 N3 C15 -83.7(3) . .
O4 Cd1 N3 C15 -165.0(3) . .
C8 Cd1 N3 C15 -171.8(3) . .
C27 C28 N4 C24 -0.5(7) . .
C27 C28 N4 Cd1 172.3(3) . .
C25 C24 N4 C28 1.4(8) . .
C25 C24 N4 Cd1 -171.4(5) . .
O1 Cd1 N4 C28 -55.8(3) . .
N5 Cd1 N4 C28 -86(3) 1_656 .
O3 Cd1 N4 C28 155.0(3) . .
N3 Cd1 N4 C28 70.5(3) . .
O4 Cd1 N4 C28 -151.3(3) . .
C8 Cd1 N4 C28 -178.1(3) . .
O1 Cd1 N4 C24 116.7(4) . .
N5 Cd1 N4 C24 86(3) 1_656 .
O3 Cd1 N4 C24 -32.5(4) . .
N3 Cd1 N4 C24 -117.0(4) . .
O4 Cd1 N4 C24 21.2(4) . .
C8 Cd1 N4 C24 -5.6(4) . .
C37 C38 N5 C39 1.6(6) . .
C37 C38 N5 Cd1 -174.6(3) . 1_454
C40 C39 N5 C38 -1.4(6) . .
C40 C39 N5 Cd1 174.9(4) . 1_454
O2 C1 O1 Cd1 20.1(5) . .
C2 C1 O1 Cd1 -157.6(2) . .
N5 Cd1 O1 C1 -98.4(3) 1_656 .
O3 Cd1 O1 C1 170.1(2) . .
N4 Cd1 O1 C1 82.7(3) . .
N3 Cd1 O1 C1 2.4(3) . .
O4 Cd1 O1 C1 170.7(3) . .
C8 Cd1 O1 C1 170.6(3) . .
O4 C8 O3 Cd1 -0.5(4) . .
C9 C8 O3 Cd1 -179.5(3) . .
O1 Cd1 O3 C8 1.0(3) . .
N5 Cd1 O3 C8 -91.2(2) 1_656 .
N4 Cd1 O3 C8 86.8(2) . .
N3 Cd1 O3 C8 171.0(2) . .
O4 Cd1 O3 C8 0.2(2) . .
O3 C8 O4 Cd1 0.4(4) . .
C9 C8 O4 Cd1 179.4(3) . .
O1 Cd1 O4 C8 -179.8(2) . .
N5 Cd1 O4 C8 88.2(2) 1_656 .
O3 Cd1 O4 C8 -0.2(2) . .
N4 Cd1 O4 C8 -93.8(2) . .
N3 Cd1 O4 C8 -14.0(3) . .
C23 C21 O5 C20 166.7(4) . .
C22 C21 O5 C20 -13.3(6) . .
C18 C20 O5 C21 -155.9(3) . .
C31 C30 O6 C29 156.3(5) . .
C35 C30 O6 C29 -24.2(6) . .
C27 C29 O6 C30 -173.7(4) . .
C34 C33 O7 C36 174.4(4) . .
C32 C33 O7 C36 -5.6(6) . .
C37 C36 O7 C33 -179.5(4) . .
