#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/63/2016398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016398
loop_
_publ_author_name
'Liu, Qi Sheng'
'Liu, Lian Dong'
'Shi, Jing Min'
_publ_section_title
;Bis[μ-1-(1,10-phenanthrolin-2-yl)-2-pyridone]bis{aqua[1-(1,10-phenanthrolin-2-yl)-2-pyridone]cadmium(II)}
 tetrakis(perchlorate)
;
_journal_coeditor_code           LN3071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m58
_journal_page_last               m60
_journal_paper_doi               10.1107/S0108270107063718
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C17 H11 N3 O)4 (H2 O)2] (Cl O4)4'
_chemical_formula_sum            'C68 H48 Cd2 Cl4 N12 O22'
_chemical_formula_weight         1751.78
_chemical_name_systematic
;Bis[μ-1-(1,10-phenanthrolin-2-yl)-2-pyridone]bis{aqua[1-(1,10-phenanthrolin-2-
yl)-2-pyridone]cadmium(II)}
 tetrakis(perchlorate)
;
_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                107.317(2)
_cell_angle_beta                 106.340(2)
_cell_angle_gamma                91.838(2)
_cell_formula_units_Z            1
_cell_length_a                   11.681(2)
_cell_length_b                   12.437(2)
_cell_length_c                   12.709(2)
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.0055
_cell_measurement_theta_min      2.03545
_cell_volume                     1677.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 2001)'
_computing_publication_material  'SHELXTL  (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL  (Bruker, 2001)'
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9002
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0410
_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)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5004
_reflns_number_total             6304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ln3071.cif
_cod_data_source_block           I
_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 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016398
_cod_database_fobs_code          2016398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.8506(4) 0.8888(3) 0.5029(4) 0.0530(11) Uani d . 1
H H1 0.7921 0.8944 0.4385 0.064 Uiso calc R 1
C C2 0.8858(5) 0.9779(4) 0.5998(5) 0.0644(13) Uani d . 1
H H2 0.8497 1.0440 0.6042 0.077 Uiso calc R 1
C C3 0.9768(5) 0.9703(4) 0.6936(4) 0.0639(13) Uani d . 1
H H3 1.0032 1.0325 0.7607 0.077 Uiso calc R 1
C C4 1.0272(4) 0.8747(4) 0.6889(4) 0.0586(11) Uani d . 1
H H4 1.0880 0.8721 0.7533 0.070 Uiso calc R 1
C C5 0.9912(4) 0.7767(3) 0.5887(3) 0.0463(10) Uani d . 1
C C6 0.8662(3) 0.7014(3) 0.3873(3) 0.0397(9) Uani d . 1
C C7 0.8905(4) 0.7242(3) 0.2956(4) 0.0494(10) Uani d . 1
H H7 0.9267 0.7955 0.3047 0.059 Uiso calc R 1
C C8 0.8606(4) 0.6405(4) 0.1914(4) 0.0547(11) Uani d . 1
H H8 0.8752 0.6543 0.1280 0.066 Uiso calc R 1
C C9 0.8080(4) 0.5342(3) 0.1803(3) 0.0432(9) Uani d . 1
C C10 0.7843(3) 0.5188(3) 0.2779(3) 0.0351(8) Uani d . 1
C C11 0.7265(3) 0.4107(3) 0.2678(3) 0.0356(8) Uani d . 1
C C12 0.6981(4) 0.3224(3) 0.1624(3) 0.0436(9) Uani d . 1
C C13 0.7223(4) 0.3414(4) 0.0657(3) 0.0538(11) Uani d . 1
H H13 0.7013 0.2828 -0.0044 0.065 Uiso calc R 1
C C14 0.7745(4) 0.4417(4) 0.0732(3) 0.0520(11) Uani d . 1
H H14 0.7893 0.4518 0.0084 0.062 Uiso calc R 1
C C15 0.6471(4) 0.2182(4) 0.1583(4) 0.0602(12) Uani d . 1
H H15 0.6272 0.1573 0.0901 0.072 Uiso calc R 1
C C16 0.6265(5) 0.2054(3) 0.2532(4) 0.0680(14) Uani d . 1
H H16 0.5942 0.1353 0.2514 0.082 Uiso calc R 1
C C17 0.6540(4) 0.2978(3) 0.3538(4) 0.0593(12) Uani d . 1
H H17 0.6388 0.2883 0.4188 0.071 Uiso calc R 1
C C18 0.9210(4) 0.6649(4) 0.7921(4) 0.0576(12) Uani d . 1
H H18 0.9608 0.6017 0.7735 0.069 Uiso calc R 1
C C19 0.9582(5) 0.7387(5) 0.9046(4) 0.0739(15) Uani d . 1
H H19 1.0202 0.7237 0.9608 0.089 Uiso calc R 1
C C20 0.9037(5) 0.8323(4) 0.9318(4) 0.0714(14) Uani d . 1
H H20 0.9283 0.8824 1.0071 0.086 Uiso calc R 1
C C21 0.8103(4) 0.8546(3) 0.8475(3) 0.0490(10) Uani d . 1
C C22 0.7752(3) 0.7741(3) 0.7361(3) 0.0372(8) Uani d . 1
C C23 0.7503(5) 0.9532(4) 0.8696(4) 0.0648(13) Uani d . 1
H H23 0.7736 1.0059 0.9435 0.078 Uiso calc R 1
C C24 0.6615(4) 0.9714(3) 0.7865(4) 0.0581(12) Uani d . 1
H H24 0.6253 1.0374 0.8030 0.070 Uiso calc R 1
C C25 0.6212(4) 0.8905(3) 0.6723(3) 0.0429(9) Uani d . 1
C C26 0.6765(3) 0.7912(3) 0.6476(3) 0.0343(8) Uani d . 1
C C27 0.5267(4) 0.9037(3) 0.5840(4) 0.0499(10) Uani d . 1
H H27 0.4895 0.9692 0.5970 0.060 Uiso calc R 1
C C28 0.4880(4) 0.8217(3) 0.4786(3) 0.0451(9) Uani d . 1
H H28 0.4248 0.8297 0.4189 0.054 Uiso calc R 1
C C29 0.5470(3) 0.7250(3) 0.4640(3) 0.0344(8) Uani d . 1
C C30 0.4280(3) 0.5434(3) 0.3450(3) 0.0371(8) Uani d . 1
C C31 0.3986(4) 0.4551(3) 0.2356(3) 0.0466(10) Uani d . 1
H H31 0.3527 0.3881 0.2252 0.056 Uiso calc R 1
C C32 0.4347(4) 0.4660(4) 0.1483(3) 0.0494(10) Uani d . 1
H H32 0.4138 0.4069 0.0785 0.059 Uiso calc R 1
C C33 0.5039(4) 0.5654(3) 0.1608(3) 0.0455(10) Uani d . 1
H H33 0.5259 0.5739 0.0986 0.055 Uiso calc R 1
C C34 0.5382(3) 0.6478(3) 0.2622(3) 0.0407(9) Uani d . 1
H H34 0.5838 0.7143 0.2708 0.049 Uiso calc R 1
Cd Cd1 0.75342(2) 0.55115(2) 0.52738(2) 0.03562(11) Uani d . 1
Cl Cl1 0.81961(10) 0.28114(9) 0.77260(8) 0.0493(3) Uani d . 1
Cl Cl2 0.64738(10) 0.87777(8) 0.14325(9) 0.0550(3) Uani d . 1
N N1 0.8136(3) 0.6030(2) 0.3815(2) 0.0334(7) Uani d . 1
N N2 0.7009(3) 0.3984(2) 0.3606(3) 0.0411(8) Uani d . 1
N N3 0.6377(3) 0.7092(2) 0.5427(2) 0.0313(6) Uani d . 1
N N4 0.8310(3) 0.6810(3) 0.7099(3) 0.0393(7) Uani d . 1
N N5 0.8994(3) 0.7893(2) 0.4972(3) 0.0421(7) Uani d . 1
N N6 0.5061(3) 0.6348(2) 0.3543(2) 0.0328(6) Uani d . 1
O O1 0.8961(3) 0.4436(2) 0.5954(2) 0.0522(7) Uani d . 1
H H10 0.8597 0.3878 0.6106 0.078 Uiso d R 1
H H9 0.9262 0.4042 0.5401 0.078 Uiso d R 1
O O2 1.0333(3) 0.6864(2) 0.5789(2) 0.0625(8) Uani d . 1
O O3 0.3926(2) 0.5445(2) 0.4279(2) 0.0456(7) Uani d . 1
O O4 0.6224(5) 0.7621(3) 0.0875(4) 0.1285(18) Uani d . 1
O O5 0.7559(5) 0.9176(5) 0.1408(5) 0.163(2) Uani d . 1
O O6 0.6520(5) 0.9025(3) 0.2605(3) 0.1084(15) Uani d . 1
O O7 0.5617(5) 0.9343(4) 0.0901(4) 0.137(2) Uani d . 1
O O8 0.8088(3) 0.2512(3) 0.6516(2) 0.0645(8) Uani d . 1
O O9 0.7059(3) 0.2557(3) 0.7859(3) 0.0801(10) Uani d . 1
O O10 0.9035(3) 0.2190(3) 0.8237(3) 0.0699(9) Uani d . 1
O O11 0.8608(4) 0.3994(3) 0.8252(4) 0.0981(13) Uani d . 1
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 C2 C3 . . 119.0(4) ?
C1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
C2 C1 N5 . . 121.0(4) ?
C2 C1 H1 . . 119.5 ?
N5 C1 H1 . . 119.5 ?
C4 C3 C2 . . 120.9(4) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 122.2(4) ?
C3 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
O2 C5 N5 . . 120.2(4) ?
O2 C5 C4 . . 125.5(4) ?
N5 C5 C4 . . 114.4(4) ?
C8 C7 C6 . . 118.7(4) ?
C8 C7 H7 . . 120.6 ?
C6 C7 H7 . . 120.6 ?
N1 C6 C7 . . 124.5(4) ?
N1 C6 N5 . . 117.0(3) ?
C7 C6 N5 . . 118.5(3) ?
C7 C8 C9 . . 119.6(4) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C8 C9 C10 . . 117.9(4) ?
C8 C9 C14 . . 122.6(4) ?
C10 C9 C14 . . 119.4(4) ?
N1 C10 C9 . . 122.2(3) ?
N1 C10 C11 . . 118.8(3) ?
C9 C10 C11 . . 119.1(3) ?
N2 C11 C12 . . 122.2(3) ?
N2 C11 C10 . . 118.3(3) ?
C12 C11 C10 . . 119.4(3) ?
C15 C12 C11 . . 117.3(4) ?
C15 C12 C13 . . 122.8(4) ?
C11 C12 C13 . . 119.9(4) ?
C14 C13 C12 . . 121.4(4) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C9 . . 120.8(4) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
C16 C15 C12 . . 120.0(4) ?
C16 C15 H15 . . 120.0 ?
C12 C15 H15 . . 120.0 ?
C15 C16 C17 . . 119.4(4) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
N2 C17 C16 . . 122.4(4) ?
N2 C17 H17 . . 118.8 ?
C16 C17 H17 . . 118.8 ?
N4 C18 C19 . . 122.6(4) ?
N4 C18 H18 . . 118.7 ?
C19 C18 H18 . . 118.7 ?
C20 C19 C18 . . 119.3(4) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
C19 C20 C21 . . 120.3(4) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C22 . . 117.1(4) ?
C20 C21 C23 . . 123.4(4) ?
C22 C21 C23 . . 119.6(4) ?
N4 C22 C21 . . 122.0(3) ?
N4 C22 C26 . . 118.9(3) ?
C21 C22 C26 . . 119.1(3) ?
C24 C23 C21 . . 121.5(4) ?
C24 C23 H23 . . 119.2 ?
C21 C23 H23 . . 119.2 ?
C23 C24 C25 . . 120.7(4) ?
C23 C24 H24 . . 119.6 ?
C25 C24 H24 . . 119.6 ?
C27 C25 C26 . . 117.5(3) ?
C27 C25 C24 . . 123.0(4) ?
C26 C25 C24 . . 119.5(4) ?
N3 C26 C25 . . 121.8(3) ?
N3 C26 C22 . . 118.7(3) ?
C25 C26 C22 . . 119.5(3) ?
C28 C27 C25 . . 120.8(4) ?
C28 C27 H27 . . 119.6 ?
C25 C27 H27 . . 119.6 ?
C27 C28 C29 . . 117.2(4) ?
C27 C28 H28 . . 121.4 ?
C29 C28 H28 . . 121.4 ?
N3 C29 C28 . . 124.7(3) ?
N3 C29 N6 . . 116.6(3) ?
C28 C29 N6 . . 118.7(3) ?
O3 C30 N6 . . 119.3(3) ?
O3 C30 C31 . . 126.9(3) ?
N6 C30 C31 . . 113.8(3) ?
C32 C31 C30 . . 122.1(4) ?
C32 C31 H31 . . 118.9 ?
C30 C31 H31 . . 118.9 ?
C31 C32 C33 . . 120.6(4) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C34 C33 C32 . . 119.6(4) ?
C34 C33 H33 . . 120.2 ?
C32 C33 H33 . . 120.2 ?
C33 C34 N6 . . 120.0(4) ?
C33 C34 H34 . . 120.0 ?
N6 C34 H34 . . 120.0 ?
N2 Cd1 N4 . . 168.48(11) y
N2 Cd1 O1 . . 84.05(11) y
N4 Cd1 O1 . . 84.52(10) y
N2 Cd1 O3 . 2_666 83.31(10) y
N4 Cd1 O3 . 2_666 95.45(10) y
O1 Cd1 O3 . 2_666 90.95(10) y
N2 Cd1 N1 . . 71.08(10) y
N4 Cd1 N1 . . 113.63(10) y
O1 Cd1 N1 . . 105.73(9) y
O3 Cd1 N1 2_666 . 147.35(10) y
N2 Cd1 N3 . . 120.17(11) y
N4 Cd1 N3 . . 71.13(10) y
O1 Cd1 N3 . . 155.43(10) y
O3 Cd1 N3 2_666 . 88.18(9) y
N1 Cd1 N3 . . 87.58(9) y
O10 Cl1 O9 . . 109.8(2) ?
O10 Cl1 O11 . . 109.5(3) ?
O9 Cl1 O11 . . 110.4(2) ?
O10 Cl1 O8 . . 109.11(19) ?
O9 Cl1 O8 . . 109.6(2) ?
O11 Cl1 O8 . . 108.4(2) ?
O5 Cl2 O7 . . 107.8(4) ?
O5 Cl2 O4 . . 110.5(4) ?
O7 Cl2 O4 . . 110.8(3) ?
O5 Cl2 O6 . . 107.8(3) ?
O7 Cl2 O6 . . 109.7(3) ?
O4 Cl2 O6 . . 110.1(3) ?
C6 N1 C10 . . 117.1(3) ?
C6 N1 Cd1 . . 129.2(2) ?
C10 N1 Cd1 . . 113.7(2) ?
C17 N2 C11 . . 118.6(3) ?
C17 N2 Cd1 . . 123.2(3) ?
C11 N2 Cd1 . . 118.1(2) ?
C29 N3 C26 . . 118.0(3) ?
C29 N3 Cd1 . . 128.4(2) ?
C26 N3 Cd1 . . 113.6(2) ?
C18 N4 C22 . . 118.8(3) ?
C18 N4 Cd1 . . 123.6(3) ?
C22 N4 Cd1 . . 117.5(2) ?
C34 N6 C30 . . 123.2(3) ?
C34 N6 C29 . . 118.6(3) ?
C30 N6 C29 . . 118.0(3) ?
C1 N5 C5 . . 122.5(3) ?
C1 N5 C6 . . 117.8(3) ?
C5 N5 C6 . . 119.1(3) ?
Cd1 O1 H10 . . 108.9 ?
Cd1 O1 H9 . . 111.8 ?
H10 O1 H9 . . 101.8 ?
C30 O3 Cd1 . 2_666 140.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 C1 . 1.337(6) ?
C2 C3 . 1.387(7) ?
C2 H2 . 0.9300 ?
C1 N5 . 1.370(5) ?
C1 H1 . 0.9300 ?
C3 C4 . 1.336(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.423(6) ?
C4 H4 . 0.9300 ?
C5 O2 . 1.228(5) ?
C5 N5 . 1.394(5) ?
C7 C8 . 1.363(6) ?
C7 C6 . 1.377(5) ?
C7 H7 . 0.9300 ?
C6 N1 . 1.323(4) ?
C6 N5 . 1.434(5) ?
C8 C9 . 1.390(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.408(5) ?
C9 C14 . 1.439(5) ?
C10 N1 . 1.360(4) ?
C10 C11 . 1.439(5) ?
C11 N2 . 1.344(4) ?
C11 C12 . 1.400(5) ?
C12 C15 . 1.390(6) ?
C12 C13 . 1.418(5) ?
C13 C14 . 1.335(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.346(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.389(6) ?
C16 H16 . 0.9300 ?
C17 N2 . 1.319(5) ?
C17 H17 . 0.9300 ?
C18 N4 . 1.325(5) ?
C18 C19 . 1.386(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.347(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.398(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.407(5) ?
C21 C23 . 1.425(6) ?
C22 N4 . 1.348(4) ?
C22 C26 . 1.438(5) ?
C23 C24 . 1.336(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.435(5) ?
C24 H24 . 0.9300 ?
C25 C27 . 1.389(6) ?
C25 C26 . 1.405(5) ?
C26 N3 . 1.357(4) ?
C27 C28 . 1.362(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.396(5) ?
C28 H28 . 0.9300 ?
C29 N3 . 1.302(4) ?
C29 N6 . 1.446(4) ?
C30 O3 . 1.233(4) ?
C30 N6 . 1.389(4) ?
C30 C31 . 1.433(5) ?
C31 C32 . 1.333(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.398(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.330(5) ?
C33 H33 . 0.9300 ?
C34 N6 . 1.376(4) ?
C34 H34 . 0.9300 ?
Cd1 N2 . 2.296(3) y
Cd1 N4 . 2.303(3) y
Cd1 O1 . 2.309(3) y
Cd1 O3 2_666 2.337(2) y
Cd1 N1 . 2.402(3) y
Cd1 N3 . 2.412(3) y
Cl1 O10 . 1.403(3) ?
Cl1 O9 . 1.423(3) ?
Cl1 O11 . 1.424(4) ?
Cl1 O8 . 1.437(3) ?
Cl2 O5 . 1.358(5) ?
Cl2 O7 . 1.379(4) ?
Cl2 O4 . 1.381(4) ?
Cl2 O6 . 1.414(4) ?
O1 H10 . 0.8983 ?
O1 H9 . 0.8965 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H9 O2 2_766 0.90 1.79 2.680(4) 172
O1 H10 O8 . 0.90 2.04 2.924(5) 169
C2 H2 O8 1_565 0.93 2.56 3.463(5) 164
C17 H17 O3 2_666 0.93 2.51 3.085(5) 120
C19 H19 O10 2_767 0.93 2.50 3.246(5) 138
C28 H28 O9 2_666 0.93 2.50 3.318(5) 147
C32 H32 O4 2_665 0.93 2.42 3.342(5) 172
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C3 C2 C1 N5 . . 2.8(7)
C1 C2 C3 C4 . . -1.5(7)
C2 C3 C4 C5 . . 0.2(7)
C3 C4 C5 O2 . . -179.7(4)
C3 C4 C5 N5 . . -0.2(6)
C8 C7 C6 N1 . . -0.9(6)
C8 C7 C6 N5 . . 179.2(4)
C6 C7 C8 C9 . . -0.9(6)
C7 C8 C9 C10 . . 2.0(6)
C7 C8 C9 C14 . . -179.7(4)
C8 C9 C10 N1 . . -1.6(5)
C14 C9 C10 N1 . . -179.9(3)
C8 C9 C10 C11 . . 178.1(4)
C14 C9 C10 C11 . . -0.2(5)
N1 C10 C11 N2 . . 1.8(5)
C9 C10 C11 N2 . . -177.9(3)
N1 C10 C11 C12 . . -178.6(3)
C9 C10 C11 C12 . . 1.6(5)
N2 C11 C12 C15 . . -3.2(6)
C10 C11 C12 C15 . . 177.3(4)
N2 C11 C12 C13 . . 177.2(4)
C10 C11 C12 C13 . . -2.3(6)
C15 C12 C13 C14 . . -178.1(4)
C11 C12 C13 C14 . . 1.5(6)
C12 C13 C14 C9 . . 0.0(7)
C8 C9 C14 C13 . . -178.8(4)
C10 C9 C14 C13 . . -0.6(6)
C11 C12 C15 C16 . . 0.3(7)
C13 C12 C15 C16 . . 179.9(4)
C12 C15 C16 C17 . . 1.5(8)
C15 C16 C17 N2 . . -0.6(8)
N4 C18 C19 C20 . . -1.9(8)
C18 C19 C20 C21 . . 0.2(8)
C19 C20 C21 C22 . . 1.6(7)
C19 C20 C21 C23 . . -178.6(5)
C20 C21 C22 N4 . . -2.0(6)
C23 C21 C22 N4 . . 178.2(4)
C20 C21 C22 C26 . . 177.7(4)
C23 C21 C22 C26 . . -2.1(6)
C20 C21 C23 C24 . . 179.9(5)
C22 C21 C23 C24 . . -0.3(7)
C21 C23 C24 C25 . . 1.5(8)
C23 C24 C25 C27 . . 177.9(4)
C23 C24 C25 C26 . . -0.4(7)
C27 C25 C26 N3 . . -1.8(5)
C24 C25 C26 N3 . . 176.5(4)
C27 C25 C26 C22 . . 179.7(3)
C24 C25 C26 C22 . . -2.0(5)
N4 C22 C26 N3 . . 4.4(5)
C21 C22 C26 N3 . . -175.4(3)
N4 C22 C26 C25 . . -177.0(3)
C21 C22 C26 C25 . . 3.2(5)
C26 C25 C27 C28 . . 1.5(6)
C24 C25 C27 C28 . . -176.7(4)
C25 C27 C28 C29 . . 0.1(6)
C27 C28 C29 N3 . . -1.7(6)
C27 C28 C29 N6 . . 178.3(3)
O3 C30 C31 C32 . . 175.0(4)
N6 C30 C31 C32 . . -5.8(6)
C30 C31 C32 C33 . . 0.1(7)
C31 C32 C33 C34 . . 2.8(6)
C32 C33 C34 N6 . . 0.4(6)
C7 C6 N1 C10 . . 1.3(5)
N5 C6 N1 C10 . . -178.7(3)
C7 C6 N1 Cd1 . . -175.9(3)
N5 C6 N1 Cd1 . . 4.1(5)
C9 C10 N1 C6 . . 0.0(5)
C11 C10 N1 C6 . . -179.8(3)
C9 C10 N1 Cd1 . . 177.6(3)
C11 C10 N1 Cd1 . . -2.1(4)
N2 Cd1 N1 C6 . . 178.6(3)
N4 Cd1 N1 C6 . . -12.7(3)
O1 Cd1 N1 C6 . . -103.5(3)
O3 Cd1 N1 C6 2_666 . 138.3(3)
N3 Cd1 N1 C6 . . 55.5(3)
N2 Cd1 N1 C10 . . 1.3(2)
N4 Cd1 N1 C10 . . 170.0(2)
O1 Cd1 N1 C10 . . 79.2(2)
O3 Cd1 N1 C10 2_666 . -39.0(3)
N3 Cd1 N1 C10 . . -121.8(2)
C16 C17 N2 C11 . . -2.2(7)
C16 C17 N2 Cd1 . . -177.8(4)
C12 C11 N2 C17 . . 4.2(6)
C10 C11 N2 C17 . . -176.3(4)
C12 C11 N2 Cd1 . . 180.0(3)
C10 C11 N2 Cd1 . . -0.5(4)
N4 Cd1 N2 C17 . . 59.1(7)
O1 Cd1 N2 C17 . . 66.3(4)
O3 Cd1 N2 C17 2_666 . -25.4(3)
N1 Cd1 N2 C17 . . 175.2(4)
N3 Cd1 N2 C17 . . -109.3(3)
N4 Cd1 N2 C11 . . -116.5(5)
O1 Cd1 N2 C11 . . -109.3(3)
O3 Cd1 N2 C11 2_666 . 159.0(3)
N1 Cd1 N2 C11 . . -0.4(3)
N3 Cd1 N2 C11 . . 75.1(3)
C28 C29 N3 C26 . . 1.5(5)
N6 C29 N3 C26 . . -178.5(3)
C28 C29 N3 Cd1 . . -177.2(3)
N6 C29 N3 Cd1 . . 2.8(4)
C25 C26 N3 C29 . . 0.3(5)
C22 C26 N3 C29 . . 178.9(3)
C25 C26 N3 Cd1 . . 179.2(3)
C22 C26 N3 Cd1 . . -2.3(4)
N2 Cd1 N3 C29 . . -3.6(3)
N4 Cd1 N3 C29 . . 178.9(3)
O1 Cd1 N3 C29 . . -173.1(3)
O3 Cd1 N3 C29 2_666 . -84.8(3)
N1 Cd1 N3 C29 . . 62.9(3)
N2 Cd1 N3 C26 . . 177.7(2)
N4 Cd1 N3 C26 . . 0.1(2)
O1 Cd1 N3 C26 . . 8.2(4)
O3 Cd1 N3 C26 2_666 . 96.5(2)
N1 Cd1 N3 C26 . . -115.9(2)
C19 C18 N4 C22 . . 1.5(7)
C19 C18 N4 Cd1 . . -173.2(4)
C21 C22 N4 C18 . . 0.5(6)
C26 C22 N4 C18 . . -179.2(4)
C21 C22 N4 Cd1 . . 175.6(3)
C26 C22 N4 Cd1 . . -4.2(4)
N2 Cd1 N4 C18 . . 7.5(7)
O1 Cd1 N4 C18 . . 0.3(3)
O3 Cd1 N4 C18 2_666 . 90.7(3)
N1 Cd1 N4 C18 . . -104.5(3)
N3 Cd1 N4 C18 . . 176.9(3)
N2 Cd1 N4 C22 . . -167.3(5)
O1 Cd1 N4 C22 . . -174.5(3)
O3 Cd1 N4 C22 2_666 . -84.1(3)
N1 Cd1 N4 C22 . . 80.7(3)
N3 Cd1 N4 C22 . . 2.1(2)
C33 C34 N6 C30 . . -6.9(5)
C33 C34 N6 C29 . . 178.6(3)
O3 C30 N6 C34 . . -171.5(3)
C31 C30 N6 C34 . . 9.2(5)
O3 C30 N6 C29 . . 3.0(5)
C31 C30 N6 C29 . . -176.2(3)
N3 C29 N6 C34 . . -102.2(4)
C28 C29 N6 C34 . . 77.8(4)
N3 C29 N6 C30 . . 83.0(4)
C28 C29 N6 C30 . . -97.0(4)
C2 C1 N5 C5 . . -2.9(6)
C2 C1 N5 C6 . . -173.9(4)
O2 C5 N5 C1 . . -179.0(4)
C4 C5 N5 C1 . . 1.5(6)
O2 C5 N5 C6 . . -8.1(6)
C4 C5 N5 C6 . . 172.4(3)
N1 C6 N5 C1 . . -120.6(4)
C7 C6 N5 C1 . . 59.3(5)
N1 C6 N5 C5 . . 68.1(5)
C7 C6 N5 C5 . . -112.0(4)
N6 C30 O3 Cd1 . 2_666 166.7(2)
C31 C30 O3 Cd1 . 2_666 -14.1(7)
