#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208797.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_7208797
loop_
_publ_author_name
'Xu, Wen-yuan'
'Tian, Xiao-zhao'
'Feng, Xue-feng'
'Huang, Hai-xiao'
'Sun, Gong-ming'
'Song, Yu-mei'
'Luo, Feng'
_publ_section_title
;
 Three new acylamide ligands formed in situ and their application in
 constructing metal--organic frameworks
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8418
_journal_paper_doi               10.1039/c2ce26034d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C49 H36 Cd2 N6 O12'
_chemical_formula_weight         1125.64
_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                108.983(2)
_cell_angle_beta                 93.755(2)
_cell_angle_gamma                97.731(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2262(4)
_cell_length_b                   12.7262(5)
_cell_length_c                   18.4057(7)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.22
_cell_volume                     2229.16(15)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0293
_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)+(0.0368P)²+1.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                7010
_reflns_number_total             7844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26034d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208797
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
C1 C 0.4345(3) 0.6336(2) 0.29440(18) 0.0327(6) Uani 1 1 d .
C2 C 0.3006(3) 0.6349(2) 0.25581(17) 0.0330(6) Uani 1 1 d .
C3 C 0.1871(3) 0.6234(2) 0.29191(18) 0.0342(7) Uani 1 1 d .
H3 H 0.1943 0.6162 0.3406 0.041 Uiso 1 1 calc R
C4 C -0.0615(3) 0.6100(3) 0.29439(19) 0.0391(7) Uani 1 1 d .
C5 C 0.0623(3) 0.6225(2) 0.25579(17) 0.0332(6) Uani 1 1 d .
C6 C 0.0540(3) 0.6377(3) 0.18451(18) 0.0432(8) Uani 1 1 d .
H6 H -0.0284 0.6384 0.1602 0.052 Uiso 1 1 calc R
C7 C 0.2896(3) 0.6493(3) 0.18409(18) 0.0411(7) Uani 1 1 d .
H7 H 0.3651 0.6574 0.1596 0.049 Uiso 1 1 calc R
C8 C 0.6832(3) 0.5470(3) 0.49791(18) 0.0363(7) Uani 1 1 d .
C9 C 0.6382(3) 0.4399(3) 0.43275(19) 0.0375(7) Uani 1 1 d .
C10 C 0.1668(3) 0.6517(3) 0.14924(19) 0.0477(8) Uani 1 1 d .
H10 H 0.1601 0.6629 0.1017 0.057 Uiso 1 1 calc R
C11 C 0.6000(3) 0.3381(3) 0.4444(2) 0.0499(9) Uani 1 1 d .
H11 H 0.6007 0.3352 0.4942 0.060 Uiso 1 1 calc R
C12 C 0.6976(3) 0.5513(3) 0.5749(2) 0.0497(9) Uani 1 1 d .
H12 H 0.6792 0.4858 0.5870 0.060 Uiso 1 1 calc R
C13 C 0.7495(3) 0.7395(3) 0.5369(2) 0.0484(8) Uani 1 1 d .
H13 H 0.7673 0.8044 0.5240 0.058 Uiso 1 1 calc R
C14 C 0.5971(3) 0.3505(3) 0.3007(2) 0.0508(9) Uani 1 1 d .
H14 H 0.5950 0.3547 0.2511 0.061 Uiso 1 1 calc R
C15 C 0.7655(4) 0.7494(3) 0.6139(2) 0.0569(10) Uani 1 1 d .
H15 H 0.7933 0.8192 0.6522 0.068 Uiso 1 1 calc R
C16 C 0.7392(4) 0.6534(4) 0.6323(2) 0.0583(10) Uani 1 1 d .
H16 H 0.7494 0.6574 0.6838 0.070 Uiso 1 1 calc R
C17 C 0.5613(4) 0.2421(3) 0.3816(3) 0.0600(10) Uani 1 1 d .
H17 H 0.5361 0.1735 0.3888 0.072 Uiso 1 1 calc R
C18 C 0.5597(4) 0.2468(3) 0.3086(3) 0.0596(10) Uani 1 1 d .
H18 H 0.5341 0.1822 0.2655 0.072 Uiso 1 1 calc R
C19 C 0.8610(4) 0.7974(3) 0.0786(2) 0.0544(9) Uani 1 1 d .
H19 H 0.9178 0.8601 0.0773 0.065 Uiso 1 1 calc R
C20 C 1.0514(3) 0.9360(3) 0.2861(2) 0.0417(8) Uani 1 1 d .
C21 C 1.1849(3) 0.9308(3) 0.3221(2) 0.0402(7) Uani 1 1 d .
C22 C 1.2981(3) 0.9380(3) 0.2849(2) 0.0403(7) Uani 1 1 d .
H22 H 1.2916 0.9459 0.2363 0.048 Uiso 1 1 calc R
C23 C 0.6997(3) 0.6119(3) 0.08445(18) 0.0410(7) Uani 1 1 d .
C24 C 1.5438(3) 0.9426(3) 0.2803(2) 0.0459(8) Uani 1 1 d .
C25 C 0.7039(3) 0.7184(3) 0.13790(19) 0.0421(7) Uani 1 1 d .
H25 H 0.6498 0.7267 0.1774 0.050 Uiso 1 1 calc R
C26 C 0.8908(3) 1.2383(3) 0.3253(2) 0.0456(8) Uani 1 1 d .
C27 C 1.4206(3) 0.9337(3) 0.3196(2) 0.0409(7) Uani 1 1 d .
C28 C 1.1965(4) 0.9212(3) 0.3950(2) 0.0544(9) Uani 1 1 d .
H28 H 1.1214 0.9177 0.4206 0.065 Uiso 1 1 calc R
C29 C 0.8606(4) 0.6961(3) 0.0233(2) 0.0566(10) Uani 1 1 d .
H29 H 0.9146 0.6908 -0.0161 0.068 Uiso 1 1 calc R
C30 C 1.4292(3) 0.9227(3) 0.3922(2) 0.0548(9) Uani 1 1 d .
H30 H 1.5111 0.9193 0.4157 0.066 Uiso 1 1 calc R
C31 C 0.9388(4) 1.3418(3) 0.4606(2) 0.0571(9) Uani 1 1 d .
H31 H 0.9637 1.4096 0.5012 0.068 Uiso 1 1 calc R
C32 C 0.3259(4) 0.1713(3) 0.1054(2) 0.0553(9) Uani 1 1 d .
C33 C 0.4991(4) 0.3328(3) 0.0718(2) 0.0473(8) Uani 1 1 d .
C34 C 0.7802(4) 0.6008(3) 0.0253(2) 0.0531(9) Uani 1 1 d .
H34 H 0.7799 0.5309 -0.0121 0.064 Uiso 1 1 calc R
C35 C 0.8778(3) 1.2289(3) 0.2432(2) 0.0492(8) Uani 1 1 d .
C36 C 0.9269(3) 1.3414(3) 0.3854(2) 0.0525(9) Uani 1 1 d .
H36 H 0.9426 1.4084 0.3748 0.063 Uiso 1 1 calc R
C37 C 0.3250(4) 0.2847(3) 0.1420(2) 0.0575(10) Uani 1 1 d .
H37 H 0.2663 0.3073 0.1783 0.069 Uiso 1 1 calc R
C38 C 0.5964(4) 0.4131(3) 0.0498(2) 0.0533(9) Uani 1 1 d .
C39 C 0.8790(4) 1.1446(3) 0.4136(2) 0.0560(9) Uani 1 1 d .
H39 H 0.8635 1.0769 0.4233 0.067 Uiso 1 1 calc R
C40 C 0.4102(5) 0.1396(3) 0.0500(3) 0.0761(13) Uani 1 1 d .
H40 H 0.4088 0.0634 0.0233 0.091 Uiso 1 1 calc R
C41 C 0.9141(4) 1.2434(3) 0.4754(2) 0.0594(10) Uani 1 1 d .
H41 H 0.9208 1.2429 0.5259 0.071 Uiso 1 1 calc R
C42 C 1.3181(4) 0.9168(4) 0.4301(2) 0.0636(11) Uani 1 1 d .
H42 H 1.3250 0.9100 0.4790 0.076 Uiso 1 1 calc R
C43 C 0.4114(4) 0.3652(3) 0.1249(2) 0.0543(9) Uani 1 1 d .
H43 H 0.4097 0.4413 0.1495 0.065 Uiso 1 1 calc R
C44 C 0.2345(5) 0.0827(4) 0.1231(2) 0.0685(12) Uani 1 1 d .
C45 C 0.8199(5) 1.1155(4) 0.1163(2) 0.0690(11) Uani 1 1 d .
H45 H 0.7905 1.0440 0.0804 0.083 Uiso 1 1 calc R
C46 C 0.4961(4) 0.2185(3) 0.0334(3) 0.0730(13) Uani 1 1 d .
H46 H 0.5532 0.1955 -0.0039 0.088 Uiso 1 1 calc R
C47 C 0.8461(5) 1.2042(4) 0.0884(3) 0.0807(14) Uani 1 1 d .
H47 H 0.8356 1.1929 0.0357 0.097 Uiso 1 1 calc R
C48 C 0.8885(6) 1.3099(4) 0.1425(3) 0.0865(15) Uani 1 1 d .
H48 H 0.9041 1.3727 0.1270 0.104 Uiso 1 1 calc R
C49 C 0.9074(5) 1.3215(3) 0.2198(3) 0.0739(13) Uani 1 1 d .
H49 H 0.9402 1.3919 0.2563 0.089 Uiso 1 1 calc R
Cd1 Cd 0.69099(2) 0.622817(19) 0.349300(13) 0.03503(8) Uani 1 1 d .
Cd2 Cd 0.80039(2) 0.973626(19) 0.237428(14) 0.04230(8) Uani 1 1 d .
H1M H 0.144(5) 0.061(4) 0.193(3) 0.11(2) Uiso 1 1 d .
H1W H 0.722(5) 0.839(5) 0.372(3) 0.10(2) Uiso 1 1 d .
H2W H 0.834(4) 0.824(3) 0.370(2) 0.065(14) Uiso 1 1 d .
N1 N 0.7100(2) 0.6415(2) 0.48006(15) 0.0374(6) Uani 1 1 d .
N2 N 0.6362(2) 0.4453(2) 0.36096(15) 0.0389(6) Uani 1 1 d .
N3 N 0.8663(3) 1.1421(2) 0.34014(17) 0.0468(7) Uani 1 1 d .
N4 N 0.8338(3) 1.1255(3) 0.19075(18) 0.0533(7) Uani 1 1 d .
N5 N 0.7820(3) 0.8096(2) 0.13524(16) 0.0450(7) Uani 1 1 d .
N6 N 0.6151(3) 0.5229(2) 0.09515(16) 0.0452(7) Uani 1 1 d .
H6A H 0.5707 0.5399 0.1343 0.054 Uiso 1 1 calc R
O1 O 1.5429(2) 0.9701(2) 0.22199(17) 0.0637(7) Uani 1 1 d .
O2 O 1.6492(2) 0.9258(2) 0.31144(18) 0.0677(8) Uani 1 1 d .
O3 O 1.0430(2) 0.9749(2) 0.23131(15) 0.0502(6) Uani 1 1 d .
O4 O 0.9498(2) 0.9045(2) 0.31271(15) 0.0514(6) Uani 1 1 d .
O5 O 0.52909(19) 0.61734(19) 0.25280(13) 0.0433(5) Uani 1 1 d .
O6 O 0.4496(2) 0.6455(2) 0.36414(13) 0.0464(6) Uani 1 1 d .
O7 O -0.1711(2) 0.6005(2) 0.25595(14) 0.0532(6) Uani 1 1 d .
O8 O -0.0523(2) 0.6081(3) 0.36120(14) 0.0591(7) Uani 1 1 d .
O9 O 0.7668(3) 0.8159(2) 0.39037(17) 0.0512(7) Uani 1 1 d .
O10 O 0.6534(4) 0.3789(2) -0.00678(19) 0.0980(13) Uani 1 1 d .
O11 O 0.1858(3) 0.1210(3) 0.18795(17) 0.0705(8) Uani 1 1 d .
O12 O 0.2114(5) -0.0139(3) 0.0817(2) 0.1323(18) 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
O6 C1 O5 121.8(3) . .
O6 C1 C2 120.4(3) . .
O5 C1 C2 117.8(3) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 120.4(3) . .
C7 C2 C1 120.2(3) . .
C2 C3 C5 120.7(3) . .
O8 C4 O7 122.7(3) . .
O8 C4 C5 119.7(3) . .
O7 C4 C5 117.6(3) . .
C6 C5 C3 118.9(3) . .
C6 C5 C4 119.9(3) . .
C3 C5 C4 121.2(3) . .
C10 C6 C5 120.6(3) . .
C10 C7 C2 120.1(3) . .
N1 C8 C12 120.6(3) . .
N1 C8 C9 117.2(3) . .
C12 C8 C9 122.3(3) . .
N2 C9 C11 120.9(3) . .
N2 C9 C8 116.8(3) . .
C11 C9 C8 122.3(3) . .
C6 C10 C7 120.4(3) . .
C17 C11 C9 119.3(4) . .
C16 C12 C8 119.2(3) . .
N1 C13 C15 123.2(3) . .
N2 C14 C18 123.0(4) . .
C16 C15 C13 118.0(4) . .
C15 C16 C12 120.0(3) . .
C18 C17 C11 120.2(4) . .
C17 C18 C14 118.0(4) . .
N5 C19 C29 122.0(3) . .
O4 C20 O3 121.1(3) . .
O4 C20 C21 118.9(3) . .
O3 C20 C21 120.0(3) . .
C28 C21 C22 119.2(3) . .
C28 C21 C20 119.2(3) . .
C22 C21 C20 121.6(3) . .
C27 C22 C21 120.4(3) . .
C25 C23 C34 118.0(3) . .
C25 C23 N6 117.0(3) . .
C34 C23 N6 125.1(3) . .
O1 C24 O2 121.6(3) . .
O1 C24 C27 121.1(3) . .
O2 C24 C27 117.3(3) . .
N5 C25 C23 122.9(3) . .
N3 C26 C36 120.9(3) . .
N3 C26 C35 116.3(3) . .
C36 C26 C35 122.8(3) . .
C22 C27 C30 119.2(3) . .
C22 C27 C24 120.9(3) . .
C30 C27 C24 119.9(3) . .
C42 C28 C21 120.8(3) . .
C19 C29 C34 120.2(3) . .
C42 C30 C27 121.0(3) . .
C41 C31 C36 120.2(4) . .
C40 C32 C37 118.9(4) . .
C40 C32 C44 119.5(4) . .
C37 C32 C44 121.6(4) . .
C43 C33 C46 118.8(3) . .
C43 C33 C38 124.3(3) . .
C46 C33 C38 116.9(3) . .
C29 C34 C23 118.4(3) . .
N4 C35 C49 120.6(4) . .
N4 C35 C26 117.2(3) . .
C49 C35 C26 122.1(3) . .
C31 C36 C26 118.7(3) . .
C32 C37 C43 120.4(4) . .
O10 C38 N6 122.9(3) . .
O10 C38 C33 120.0(3) . .
N6 C38 C33 117.1(3) . .
N3 C39 C41 122.6(4) . .
C46 C40 C32 120.8(4) . .
C31 C41 C39 118.3(4) . .
C30 C42 C28 119.4(4) . .
C33 C43 C37 120.3(3) . .
O12 C44 O11 124.1(4) . .
O12 C44 C32 122.9(4) . .
O11 C44 C32 113.0(4) . .
N4 C45 C47 124.7(4) . .
C40 C46 C33 120.7(4) . .
C48 C47 C45 116.8(4) . .
C49 C48 C47 119.4(4) . .
C48 C49 C35 120.3(4) . .
O7 Cd1 O5 84.97(8) 1_655 .
O7 Cd1 O9 88.69(10) 1_655 .
O5 Cd1 O9 96.73(10) . .
O7 Cd1 N1 136.19(8) 1_655 .
O5 Cd1 N1 138.84(8) . .
O9 Cd1 N1 86.29(10) . .
O7 Cd1 N2 105.75(9) 1_655 .
O5 Cd1 N2 102.19(9) . .
O9 Cd1 N2 157.01(10) . .
N1 Cd1 N2 70.87(9) . .
O7 Cd1 O6 138.20(8) 1_655 .
O5 Cd1 O6 53.28(7) . .
O9 Cd1 O6 93.79(10) . .
N1 Cd1 O6 85.59(8) . .
N2 Cd1 O6 87.25(8) . .
O2 Cd2 N5 101.88(10) 1_455 .
O2 Cd2 N3 86.94(10) 1_455 .
N5 Cd2 N3 168.08(10) . .
O2 Cd2 N4 132.12(10) 1_455 .
N5 Cd2 N4 108.52(10) . .
N3 Cd2 N4 69.91(10) . .
O2 Cd2 O4 83.02(8) 1_455 .
N5 Cd2 O4 90.43(9) . .
N3 Cd2 O4 82.63(9) . .
N4 Cd2 O4 131.51(9) . .
O2 Cd2 O3 135.71(9) 1_455 .
N5 Cd2 O3 83.47(9) . .
N3 Cd2 O3 84.62(9) . .
N4 Cd2 O3 84.64(9) . .
O4 Cd2 O3 52.80(8) . .
O2 Cd2 O1 52.22(9) 1_455 1_455
N5 Cd2 O1 91.58(9) . 1_455
N3 Cd2 O1 100.19(9) . 1_455
N4 Cd2 O1 90.30(10) . 1_455
O4 Cd2 O1 134.57(8) . 1_455
O3 Cd2 O1 171.40(8) . 1_455
C13 N1 C8 119.0(3) . .
C13 N1 Cd1 123.5(2) . .
C8 N1 Cd1 117.5(2) . .
C14 N2 C9 118.7(3) . .
C14 N2 Cd1 123.7(2) . .
C9 N2 Cd1 117.6(2) . .
C26 N3 C39 119.3(3) . .
C26 N3 Cd2 119.1(2) . .
C39 N3 Cd2 121.5(2) . .
C45 N4 C35 118.1(3) . .
C45 N4 Cd2 124.5(3) . .
C35 N4 Cd2 117.2(2) . .
C25 N5 C19 118.5(3) . .
C25 N5 Cd2 118.4(2) . .
C19 N5 Cd2 122.3(2) . .
C38 N6 C23 126.4(3) . .
C24 O1 Cd2 85.2(2) . 1_655
C24 O2 Cd2 100.8(2) . 1_655
C20 O3 Cd2 91.26(18) . .
C20 O4 Cd2 94.3(2) . .
C1 O5 Cd1 97.23(18) . .
C1 O6 Cd1 87.68(17) . .
C4 O7 Cd1 101.0(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O6 1.239(4) .
C1 O5 1.270(3) .
C1 C2 1.506(4) .
C2 C3 1.388(4) .
C2 C7 1.390(4) .
C3 C5 1.398(4) .
C4 O8 1.236(4) .
C4 O7 1.255(4) .
C4 C5 1.507(4) .
C5 C6 1.386(4) .
C6 C10 1.379(4) .
C7 C10 1.381(4) .
C8 N1 1.345(4) .
C8 C12 1.397(5) .
C8 C9 1.484(5) .
C9 N2 1.344(4) .
C9 C11 1.390(4) .
C11 C17 1.370(5) .
C12 C16 1.374(5) .
C13 N1 1.331(4) .
C13 C15 1.378(5) .
C14 N2 1.337(4) .
C14 C18 1.381(5) .
C15 C16 1.368(5) .
C17 C18 1.363(6) .
C19 N5 1.342(4) .
C19 C29 1.358(5) .
C20 O4 1.250(4) .
C20 O3 1.262(4) .
C20 C21 1.498(4) .
C21 C28 1.385(5) .
C21 C22 1.391(4) .
C22 C27 1.385(4) .
C23 C25 1.384(5) .
C23 C34 1.390(5) .
C23 N6 1.405(4) .
C24 O1 1.232(4) .
C24 O2 1.263(4) .
C24 C27 1.503(4) .
C25 N5 1.335(4) .
C26 N3 1.335(4) .
C26 C36 1.396(5) .
C26 C35 1.472(5) .
C27 C30 1.386(5) .
C28 C42 1.380(5) .
C29 C34 1.383(5) .
C30 C42 1.378(5) .
C31 C41 1.361(5) .
C31 C36 1.379(5) .
C32 C40 1.375(6) .
C32 C37 1.381(5) .
C32 C44 1.500(5) .
C33 C43 1.370(5) .
C33 C46 1.391(5) .
C33 C38 1.499(5) .
C35 N4 1.350(5) .
C35 C49 1.385(5) .
C37 C43 1.390(5) .
C38 O10 1.211(4) .
C38 N6 1.355(4) .
C39 N3 1.340(5) .
C39 C41 1.378(5) .
C40 C46 1.367(6) .
C44 O12 1.199(5) .
C44 O11 1.294(5) .
C45 N4 1.331(5) .
C45 C47 1.387(6) .
C47 C48 1.380(6) .
C48 C49 1.379(6) .
Cd1 O7 2.265(2) 1_655
Cd1 O5 2.325(2) .
Cd1 O9 2.326(3) .
Cd1 N1 2.333(3) .
Cd1 N2 2.335(3) .
Cd1 O6 2.545(2) .
Cd2 O2 2.276(3) 1_455
Cd2 N5 2.286(3) .
Cd2 N3 2.331(3) .
Cd2 N4 2.352(3) .
Cd2 O4 2.430(2) .
Cd2 O3 2.489(2) .
Cd2 O1 2.623(3) 1_455
O1 Cd2 2.623(3) 1_655
O2 Cd2 2.276(3) 1_655
O7 Cd1 2.265(2) 1_455
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
O6 C1 C2 C3 -14.9(4) . .
O5 C1 C2 C3 163.5(3) . .
O6 C1 C2 C7 164.2(3) . .
O5 C1 C2 C7 -17.4(4) . .
C7 C2 C3 C5 2.1(5) . .
C1 C2 C3 C5 -178.8(3) . .
C2 C3 C5 C6 -2.5(5) . .
C2 C3 C5 C4 180.0(3) . .
O8 C4 C5 C6 -172.6(3) . .
O7 C4 C5 C6 8.2(5) . .
O8 C4 C5 C3 4.9(5) . .
O7 C4 C5 C3 -174.2(3) . .
C3 C5 C6 C10 1.0(5) . .
C4 C5 C6 C10 178.6(3) . .
C3 C2 C7 C10 -0.3(5) . .
C1 C2 C7 C10 -179.3(3) . .
N1 C8 C9 N2 4.2(4) . .
C12 C8 C9 N2 -176.0(3) . .
N1 C8 C9 C11 -176.0(3) . .
C12 C8 C9 C11 3.9(5) . .
C5 C6 C10 C7 0.9(5) . .
C2 C7 C10 C6 -1.2(5) . .
N2 C9 C11 C17 0.8(5) . .
C8 C9 C11 C17 -179.1(3) . .
N1 C8 C12 C16 0.1(5) . .
C9 C8 C12 C16 -179.7(3) . .
N1 C13 C15 C16 0.0(6) . .
C13 C15 C16 C12 -0.3(6) . .
C8 C12 C16 C15 0.3(5) . .
C9 C11 C17 C18 -0.4(5) . .
C11 C17 C18 C14 -0.4(6) . .
N2 C14 C18 C17 0.9(6) . .
O4 C20 C21 C28 -17.3(5) . .
O3 C20 C21 C28 160.6(3) . .
O4 C20 C21 C22 164.2(3) . .
O3 C20 C21 C22 -17.8(5) . .
C28 C21 C22 C27 1.2(5) . .
C20 C21 C22 C27 179.6(3) . .
C34 C23 C25 N5 -0.6(5) . .
N6 C23 C25 N5 178.6(3) . .
C21 C22 C27 C30 -0.4(5) . .
C21 C22 C27 C24 -179.4(3) . .
O1 C24 C27 C22 10.5(5) . .
O2 C24 C27 C22 -172.5(3) . .
O1 C24 C27 C30 -168.4(3) . .
O2 C24 C27 C30 8.5(5) . .
C22 C21 C28 C42 -1.1(5) . .
C20 C21 C28 C42 -179.6(3) . .
N5 C19 C29 C34 -2.0(6) . .
C22 C27 C30 C42 -0.4(5) . .
C24 C27 C30 C42 178.6(3) . .
C19 C29 C34 C23 0.7(6) . .
C25 C23 C34 C29 0.5(5) . .
N6 C23 C34 C29 -178.6(3) . .
N3 C26 C35 N4 4.3(5) . .
C36 C26 C35 N4 -175.7(3) . .
N3 C26 C35 C49 -176.4(4) . .
C36 C26 C35 C49 3.5(6) . .
C41 C31 C36 C26 -0.7(6) . .
N3 C26 C36 C31 1.0(5) . .
C35 C26 C36 C31 -179.0(3) . .
C40 C32 C37 C43 -2.2(6) . .
C44 C32 C37 C43 179.6(4) . .
C43 C33 C38 O10 -166.8(4) . .
C46 C33 C38 O10 11.1(6) . .
C43 C33 C38 N6 12.5(6) . .
C46 C33 C38 N6 -169.7(4) . .
C37 C32 C40 C46 2.8(7) . .
C44 C32 C40 C46 -179.0(4) . .
C36 C31 C41 C39 0.8(6) . .
N3 C39 C41 C31 -1.1(6) . .
C27 C30 C42 C28 0.4(6) . .
C21 C28 C42 C30 0.3(6) . .
C46 C33 C43 C37 2.6(6) . .
C38 C33 C43 C37 -179.6(4) . .
C32 C37 C43 C33 -0.5(6) . .
C40 C32 C44 O12 -15.2(8) . .
C37 C32 C44 O12 163.0(5) . .
C40 C32 C44 O11 163.7(4) . .
C37 C32 C44 O11 -18.1(6) . .
C32 C40 C46 C33 -0.7(8) . .
C43 C33 C46 C40 -2.0(7) . .
C38 C33 C46 C40 -179.9(4) . .
N4 C45 C47 C48 -0.5(8) . .
C45 C47 C48 C49 2.5(8) . .
C47 C48 C49 C35 -3.2(8) . .
N4 C35 C49 C48 2.0(7) . .
C26 C35 C49 C48 -177.2(4) . .
C15 C13 N1 C8 0.4(5) . .
C15 C13 N1 Cd1 -177.4(3) . .
C12 C8 N1 C13 -0.4(4) . .
C9 C8 N1 C13 179.4(3) . .
C12 C8 N1 Cd1 177.5(2) . .
C9 C8 N1 Cd1 -2.7(3) . .
O7 Cd1 N1 C13 85.4(3) 1_655 .
O5 Cd1 N1 C13 -94.8(3) . .
O9 Cd1 N1 C13 1.1(3) . .
N2 Cd1 N1 C13 178.4(3) . .
O6 Cd1 N1 C13 -92.9(2) . .
O7 Cd1 N1 C8 -92.4(2) 1_655 .
O5 Cd1 N1 C8 87.4(2) . .
O9 Cd1 N1 C8 -176.7(2) . .
N2 Cd1 N1 C8 0.6(2) . .
O6 Cd1 N1 C8 89.2(2) . .
C18 C14 N2 C9 -0.6(5) . .
C18 C14 N2 Cd1 -177.2(3) . .
C11 C9 N2 C14 -0.3(4) . .
C8 C9 N2 C14 179.6(3) . .
C11 C9 N2 Cd1 176.6(2) . .
C8 C9 N2 Cd1 -3.6(3) . .
O7 Cd1 N2 C14 -47.6(3) 1_655 .
O5 Cd1 N2 C14 40.6(3) . .
O9 Cd1 N2 C14 -174.7(3) . .
N1 Cd1 N2 C14 178.3(3) . .
O6 Cd1 N2 C14 92.1(3) . .
O7 Cd1 N2 C9 135.8(2) 1_655 .
O5 Cd1 N2 C9 -136.1(2) . .
O9 Cd1 N2 C9 8.6(4) . .
N1 Cd1 N2 C9 1.7(2) . .
O6 Cd1 N2 C9 -84.6(2) . .
C36 C26 N3 C39 -1.2(5) . .
C35 C26 N3 C39 178.7(3) . .
C36 C26 N3 Cd2 178.2(2) . .
C35 C26 N3 Cd2 -1.9(4) . .
C41 C39 N3 C26 1.3(6) . .
C41 C39 N3 Cd2 -178.1(3) . .
O2 Cd2 N3 C26 -137.6(2) 1_455 .
N5 Cd2 N3 C26 84.3(5) . .
N4 Cd2 N3 C26 -0.3(2) . .
O4 Cd2 N3 C26 139.1(2) . .
O3 Cd2 N3 C26 86.0(2) . .
O1 Cd2 N3 C26 -86.8(2) 1_455 .
O2 Cd2 N3 C39 41.8(3) 1_455 .
N5 Cd2 N3 C39 -96.3(5) . .
N4 Cd2 N3 C39 179.1(3) . .
O4 Cd2 N3 C39 -41.5(3) . .
O3 Cd2 N3 C39 -94.6(3) . .
O1 Cd2 N3 C39 92.6(3) 1_455 .
C47 C45 N4 C35 -0.7(7) . .
C47 C45 N4 Cd2 -176.5(4) . .
C49 C35 N4 C45 0.0(6) . .
C26 C35 N4 C45 179.2(3) . .
C49 C35 N4 Cd2 176.1(3) . .
C26 C35 N4 Cd2 -4.6(4) . .
O2 Cd2 N4 C45 -115.5(3) 1_455 .
N5 Cd2 N4 C45 11.0(4) . .
N3 Cd2 N4 C45 178.5(4) . .
O4 Cd2 N4 C45 118.9(3) . .
O3 Cd2 N4 C45 92.3(3) . .
O1 Cd2 N4 C45 -80.7(3) 1_455 .
O2 Cd2 N4 C35 68.6(3) 1_455 .
N5 Cd2 N4 C35 -164.8(2) . .
N3 Cd2 N4 C35 2.6(2) . .
O4 Cd2 N4 C35 -57.0(3) . .
O3 Cd2 N4 C35 -83.6(3) . .
O1 Cd2 N4 C35 103.4(3) 1_455 .
C23 C25 N5 C19 -0.7(5) . .
C23 C25 N5 Cd2 -171.0(2) . .
C29 C19 N5 C25 1.9(5) . .
C29 C19 N5 Cd2 171.9(3) . .
O2 Cd2 N5 C25 -5.7(3) 1_455 .
N3 Cd2 N5 C25 131.4(4) . .
N4 Cd2 N5 C25 -148.2(2) . .
O4 Cd2 N5 C25 77.3(2) . .
O3 Cd2 N5 C25 129.7(2) . .
O1 Cd2 N5 C25 -57.3(2) 1_455 .
O2 Cd2 N5 C19 -175.6(3) 1_455 .
N3 Cd2 N5 C19 -38.5(6) . .
N4 Cd2 N5 C19 41.9(3) . .
O4 Cd2 N5 C19 -92.7(3) . .
O3 Cd2 N5 C19 -40.2(3) . .
O1 Cd2 N5 C19 132.7(3) 1_455 .
O10 C38 N6 C23 0.2(6) . .
C33 C38 N6 C23 -179.1(3) . .
C25 C23 N6 C38 -180.0(3) . .
C34 C23 N6 C38 -0.9(6) . .
O2 C24 O1 Cd2 -3.6(3) . 1_655
C27 C24 O1 Cd2 173.1(3) . 1_655
O1 C24 O2 Cd2 4.3(4) . 1_655
C27 C24 O2 Cd2 -172.6(2) . 1_655
O4 C20 O3 Cd2 7.1(3) . .
C21 C20 O3 Cd2 -170.8(3) . .
O2 Cd2 O3 C20 0.9(3) 1_455 .
N5 Cd2 O3 C20 -99.5(2) . .
N3 Cd2 O3 C20 80.9(2) . .
N4 Cd2 O3 C20 151.2(2) . .
O4 Cd2 O3 C20 -3.93(18) . .
O1 Cd2 O3 C20 -154.7(5) 1_455 .
O3 C20 O4 Cd2 -7.3(3) . .
C21 C20 O4 Cd2 170.6(3) . .
O2 Cd2 O4 C20 -172.6(2) 1_455 .
N5 Cd2 O4 C20 85.4(2) . .
N3 Cd2 O4 C20 -84.9(2) . .
N4 Cd2 O4 C20 -30.1(3) . .
O3 Cd2 O4 C20 3.97(19) . .
O1 Cd2 O4 C20 178.08(19) 1_455 .
O6 C1 O5 Cd1 -0.4(3) . .
C2 C1 O5 Cd1 -178.8(2) . .
O7 Cd1 O5 C1 -177.58(19) 1_655 .
O9 Cd1 O5 C1 -89.51(19) . .
N1 Cd1 O5 C1 2.6(2) . .
N2 Cd1 O5 C1 77.35(19) . .
O6 Cd1 O5 C1 0.21(17) . .
O5 C1 O6 Cd1 0.4(3) . .
C2 C1 O6 Cd1 178.7(3) . .
O7 Cd1 O6 C1 3.1(2) 1_655 .
O5 Cd1 O6 C1 -0.21(17) . .
O9 Cd1 O6 C1 95.36(19) . .
N1 Cd1 O6 C1 -178.66(19) . .
N2 Cd1 O6 C1 -107.65(19) . .
O8 C4 O7 Cd1 12.5(4) . 1_455
C5 C4 O7 Cd1 -168.4(2) . 1_455
