#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/57/2215708.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_2215708
loop_
_publ_author_name
'Zhu, Li-Na'
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;Bis(μ-N,2-di-3-pyridylisoindoline-1-imine-κ²N,N')bis[aqua(perchlorato-κO)cadmium(II)]
 bis(perchlorate) methanol disolvate
;
_journal_coeditor_code           XU2328
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2618
_journal_page_last               m2618
_journal_paper_doi               10.1107/S1600536807046272
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (Cl O4)2 (C17 H14 N4)4 (H2 O)2] (Cl O4)2, 2C H4 O'
_chemical_formula_moiety
'C72 H60 Cd2 Cl2 N16 O10 2+, 2(Cl O4 -), 2(C H4 O)'
_chemical_formula_sum            'C74 H68 Cd2 Cl4 N16 O20'
_chemical_formula_weight         1868.04
_chemical_name_systematic
;
Bis(μ-N,2-di-3-pyridylisoindoline-1-imine-κ²N,N')bis[aqua(perchlorato-\
\kO)cadmium(II)] bis(perchlorate) methanol disolvate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0869(6)
_cell_length_b                   14.8065(4)
_cell_length_c                   24.5650(6)
_cell_measurement_reflns_used    36081
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7669.8(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70672
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.917
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0561
_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)+(0.0926P)²+0.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                4867
_reflns_number_total             8748
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2328.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2215708
_cod_database_fobs_code          2215708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Cd Cd1 0.635902(17) 0.65940(2) 0.627490(13) 0.05385(17) Uani d . 1
Cl Cl1 0.74313(8) 0.47014(11) 0.60565(7) 0.0835(4) Uani d . 1
Cl Cl2 0.53500(9) 0.81815(11) 0.36251(6) 0.0824(4) Uani d D 1
O O1 0.7036(2) 0.5440(3) 0.58675(14) 0.0824(12) Uani d . 1
O O2 0.7426(3) 0.4662(4) 0.66334(17) 0.1157(17) Uani d . 1
O O3 0.7203(3) 0.3871(3) 0.5849(2) 0.1266(19) Uani d . 1
O O4 0.8058(3) 0.4856(4) 0.5878(3) 0.157(3) Uani d . 1
O O5 0.5253(4) 0.8874(4) 0.4008(3) 0.166(3) Uani d D 1
O O6 0.5543(4) 0.8587(5) 0.3128(2) 0.163(3) Uani d D 1
O O7 0.4781(3) 0.7685(6) 0.3600(3) 0.203(4) Uani d D 1
O O8 0.5853(3) 0.7629(4) 0.3823(3) 0.161(3) Uani d D 1
O O9 0.5898(4) 0.8544(4) 0.5059(3) 0.153(3) Uani d DU 1
H H9o 0.5933 0.8495 0.4715 0.229 Uiso d . 1
O O1w 0.67378(17) 0.7619(2) 0.56473(13) 0.0669(9) Uani d . 1
H H1w1 0.7050 0.7940 0.5754 0.100 Uiso d . 1
H H1w2 0.6461 0.7963 0.5502 0.100 Uiso d . 1
N N1 0.5972(2) 0.5502(3) 0.68868(15) 0.0577(10) Uani d . 1
N N2 0.5722(2) 0.5292(3) 0.83597(15) 0.0610(11) Uani d . 1
N N3 0.60584(19) 0.5596(3) 0.92480(15) 0.0568(10) Uani d . 1
N N4 0.4370(2) 0.6175(3) 0.93989(15) 0.0571(10) Uani d . 1
N N5 0.56585(18) 0.7712(3) 0.66228(15) 0.0519(9) Uani d . 1
N N6 0.39646(18) 0.7952(3) 0.69501(15) 0.0555(10) Uani d . 1
N N7 0.29018(18) 0.7710(3) 0.67160(15) 0.0543(10) Uani d . 1
N N8 0.2817(2) 0.7036(3) 0.81592(16) 0.0630(11) Uani d . 1
C C1 0.5938(3) 0.4629(3) 0.6737(2) 0.0652(13) Uani d . 1
H H1 0.5983 0.4486 0.6371 0.078 Uiso calc R 1
C C2 0.5841(3) 0.3945(4) 0.7100(2) 0.0740(15) Uani d . 1
H H2 0.5808 0.3351 0.6981 0.089 Uiso calc R 1
C C3 0.5791(3) 0.4154(4) 0.7651(2) 0.0703(15) Uani d . 1
H H3 0.5733 0.3697 0.7906 0.084 Uiso calc R 1
C C4 0.5828(2) 0.5038(3) 0.78171(18) 0.0546(11) Uani d . 1
C C5 0.5907(2) 0.5696(3) 0.74220(18) 0.0545(11) Uani d . 1
H H5 0.5916 0.6298 0.7529 0.065 Uiso calc R 1
C C6 0.6173(3) 0.5363(3) 0.87058(19) 0.0557(12) Uani d . 1
C C7 0.6870(2) 0.5257(3) 0.8650(2) 0.0593(12) Uani d . 1
C C8 0.7249(3) 0.5074(4) 0.8197(2) 0.0717(15) Uani d . 1
H H8 0.7072 0.4978 0.7855 0.086 Uiso calc R 1
C C9 0.7896(3) 0.5042(4) 0.8275(3) 0.0794(17) Uani d . 1
H H9 0.8158 0.4915 0.7980 0.095 Uiso calc R 1
C C10 0.8163(3) 0.5192(4) 0.8776(3) 0.093(2) Uani d . 1
H H10 0.8602 0.5174 0.8813 0.112 Uiso calc R 1
C C11 0.7794(3) 0.5368(4) 0.9225(3) 0.0842(18) Uani d . 1
H H11 0.7976 0.5460 0.9565 0.101 Uiso calc R 1
C C12 0.7141(3) 0.5403(3) 0.9154(2) 0.0671(14) Uani d . 1
C C13 0.6648(3) 0.5607(4) 0.9568(2) 0.0672(14) Uani d . 1
H H13 0.6641 0.5151 0.9852 0.081 Uiso calc R 1
H H13B 0.6718 0.6194 0.9733 0.081 Uiso calc R 1
C C14 0.5484(2) 0.5836(3) 0.94858(18) 0.0533(11) Uani d . 1
C C15 0.5449(3) 0.6060(3) 1.00350(19) 0.0643(13) Uani d . 1
H H15 0.5811 0.6041 1.0252 0.077 Uiso calc R 1
C C16 0.4877(3) 0.6309(3) 1.0255(2) 0.0665(14) Uani d . 1
H H16 0.4845 0.6431 1.0625 0.080 Uiso calc R 1
C C17 0.4347(3) 0.6380(3) 0.9925(2) 0.0651(14) Uani d . 1
H H17 0.3966 0.6575 1.0075 0.078 Uiso calc R 1
C C18 0.4921(2) 0.5902(3) 0.91875(18) 0.0538(11) Uani d . 1
H H18 0.4930 0.5746 0.8821 0.065 Uiso calc R 1
C C19 0.5831(2) 0.8585(3) 0.6609(2) 0.0601(13) Uani d . 1
H H19 0.6250 0.8727 0.6529 0.072 Uiso calc R 1
C C20 0.5412(3) 0.9274(4) 0.6710(2) 0.0672(14) Uani d . 1
H H20 0.5552 0.9869 0.6709 0.081 Uiso calc R 1
C C21 0.4790(2) 0.9087(3) 0.68110(19) 0.0600(12) Uani d . 1
H H21 0.4503 0.9552 0.6873 0.072 Uiso calc R 1
C C22 0.4592(2) 0.8191(3) 0.68203(16) 0.0502(11) Uani d . 1
C C23 0.5045(2) 0.7530(3) 0.67357(17) 0.0507(11) Uani d . 1
H H23 0.4921 0.6928 0.6758 0.061 Uiso calc R 1
C C24 0.3530(2) 0.7902(3) 0.65882(18) 0.0521(11) Uani d . 1
C C25 0.3553(2) 0.8023(3) 0.59882(18) 0.0566(12) Uani d . 1
C C26 0.4052(3) 0.8169(4) 0.5640(2) 0.0687(14) Uani d . 1
H H26 0.4465 0.8206 0.5772 0.082 Uiso calc R 1
C C27 0.3930(4) 0.8260(4) 0.5089(2) 0.0832(18) Uani d . 1
H H27 0.4262 0.8356 0.4847 0.100 Uiso calc R 1
C C28 0.3314(4) 0.8208(4) 0.4899(2) 0.097(2) Uani d . 1
H H28 0.3239 0.8272 0.4528 0.116 Uiso calc R 1
C C29 0.2814(4) 0.8065(4) 0.5238(2) 0.0857(19) Uani d . 1
H H29 0.2402 0.8047 0.5104 0.103 Uiso calc R 1
C C30 0.2936(3) 0.7948(3) 0.5790(2) 0.0650(14) Uani d . 1
C C31 0.2486(3) 0.7760(4) 0.62388(18) 0.0658(14) Uani d . 1
H H31 0.2178 0.8242 0.6276 0.079 Uiso calc R 1
H H31B 0.2264 0.7194 0.6181 0.079 Uiso calc R 1
C C32 0.2651(2) 0.7455(3) 0.72242(19) 0.0552(11) Uani d . 1
C C33 0.2017(2) 0.7243(4) 0.7285(2) 0.0661(13) Uani d . 1
H H33 0.1740 0.7308 0.6993 0.079 Uiso calc R 1
C C34 0.1797(3) 0.6936(4) 0.7776(3) 0.0788(16) Uani d . 1
H H34 0.1369 0.6800 0.7819 0.095 Uiso calc R 1
C C35 0.2207(3) 0.6831(4) 0.8204(2) 0.0742(15) Uani d . 1
H H35 0.2054 0.6610 0.8533 0.089 Uiso calc R 1
C C36 0.3031(2) 0.7365(3) 0.76821(18) 0.0558(11) Uani d . 1
H H36 0.3454 0.7541 0.7658 0.067 Uiso calc R 1
C C37 0.5692(4) 0.9435(5) 0.5193(3) 0.136(3) Uani d DU 1
H H37A 0.5237 0.9447 0.5213 0.203 Uiso calc R 1
H H37B 0.5832 0.9849 0.4917 0.203 Uiso calc R 1
H H37C 0.5867 0.9609 0.5538 0.203 Uiso calc R 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1w Cd1 N8 . 3_656 87.44(14)
O1w Cd1 N4 . 3_656 85.96(13)
N8 Cd1 N4 3_656 3_656 171.83(14)
O1w Cd1 N1 . . 177.61(12)
N8 Cd1 N1 3_656 . 94.06(15)
N4 Cd1 N1 3_656 . 92.38(14)
O1w Cd1 N5 . . 89.83(13)
N8 Cd1 N5 3_656 . 93.05(14)
N4 Cd1 N5 3_656 . 91.76(14)
N1 Cd1 N5 . . 91.94(14)
O1w Cd1 O1 . . 89.10(13)
N8 Cd1 O1 3_656 . 90.30(15)
N4 Cd1 O1 3_656 . 84.78(14)
N1 Cd1 O1 . . 89.04(14)
N5 Cd1 O1 . . 176.44(13)
O4 Cl1 O3 . . 110.3(4)
O4 Cl1 O2 . . 109.0(4)
O3 Cl1 O2 . . 108.7(3)
O4 Cl1 O1 . . 108.4(3)
O3 Cl1 O1 . . 110.1(3)
O2 Cl1 O1 . . 110.2(3)
O5 Cl2 O7 . . 106.6(5)
O5 Cl2 O6 . . 107.9(5)
O7 Cl2 O6 . . 115.3(5)
O5 Cl2 O8 . . 107.4(5)
O7 Cl2 O8 . . 110.4(5)
O6 Cl2 O8 . . 108.8(4)
Cl1 O1 Cd1 . . 137.1(2)
C37 O9 H9o . . 109.4
Cd1 O1w H1w1 . . 115.3
Cd1 O1w H1w2 . . 115.9
H1w1 O1w H1w2 . . 109.0
C1 N1 C5 . . 117.7(4)
C1 N1 Cd1 . . 120.3(3)
C5 N1 Cd1 . . 120.6(3)
C6 N2 C4 . . 122.3(4)
C14 N3 C6 . . 127.9(4)
C14 N3 C13 . . 120.6(4)
C6 N3 C13 . . 111.5(4)
C17 N4 C18 . . 118.7(4)
C17 N4 Cd1 . 3_656 127.0(4)
C18 N4 Cd1 . 3_656 112.1(3)
C19 N5 C23 . . 117.2(4)
C19 N5 Cd1 . . 119.6(3)
C23 N5 Cd1 . . 122.0(3)
C24 N6 C22 . . 122.1(4)
C24 N7 C32 . . 127.8(4)
C24 N7 C31 . . 112.3(4)
C32 N7 C31 . . 119.9(4)
C35 N8 C36 . . 118.7(5)
C35 N8 Cd1 . 3_656 127.7(4)
C36 N8 Cd1 . 3_656 111.9(3)
N1 C1 C2 . . 122.9(5)
N1 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
C1 C2 C3 . . 118.8(5)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C4 C3 C2 . . 119.7(5)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C3 C4 C5 . . 118.0(4)
C3 C4 N2 . . 121.9(4)
C5 C4 N2 . . 119.8(5)
N1 C5 C4 . . 122.9(4)
N1 C5 H5 . . 118.5
C4 C5 H5 . . 118.5
N2 C6 N3 . . 121.6(5)
N2 C6 C7 . . 131.8(5)
N3 C6 C7 . . 106.6(4)
C12 C7 C8 . . 120.6(5)
C12 C7 C6 . . 108.1(4)
C8 C7 C6 . . 131.3(5)
C9 C8 C7 . . 117.5(6)
C9 C8 H8 . . 121.2
C7 C8 H8 . . 121.2
C10 C9 C8 . . 121.8(6)
C10 C9 H9 . . 119.1
C8 C9 H9 . . 119.1
C9 C10 C11 . . 121.1(6)
C9 C10 H10 . . 119.5
C11 C10 H10 . . 119.5
C10 C11 C12 . . 118.0(6)
C10 C11 H11 . . 121.0
C12 C11 H11 . . 121.0
C7 C12 C11 . . 121.0(6)
C7 C12 C13 . . 110.9(5)
C11 C12 C13 . . 128.0(6)
N3 C13 C12 . . 102.9(4)
N3 C13 H13 . . 111.2
C12 C13 H13 . . 111.2
N3 C13 H13B . . 111.2
C12 C13 H13B . . 111.2
H13 C13 H13B . . 109.1
N3 C14 C15 . . 121.0(4)
N3 C14 C18 . . 122.5(4)
C15 C14 C18 . . 116.5(5)
C16 C15 C14 . . 119.5(5)
C16 C15 H15 . . 120.3
C14 C15 H15 . . 120.3
C15 C16 C17 . . 120.0(5)
C15 C16 H16 . . 120.0
C17 C16 H16 . . 120.0
N4 C17 C16 . . 121.5(5)
N4 C17 H17 . . 119.2
C16 C17 H17 . . 119.2
N4 C18 C14 . . 123.8(4)
N4 C18 H18 . . 118.1
C14 C18 H18 . . 118.1
N5 C19 C20 . . 122.5(5)
N5 C19 H19 . . 118.7
C20 C19 H19 . . 118.7
C21 C20 C19 . . 120.1(5)
C21 C20 H20 . . 120.0
C19 C20 H20 . . 120.0
C20 C21 C22 . . 119.1(5)
C20 C21 H21 . . 120.5
C22 C21 H21 . . 120.5
C23 C22 C21 . . 117.7(4)
C23 C22 N6 . . 120.4(4)
C21 C22 N6 . . 121.8(4)
N5 C23 C22 . . 123.4(4)
N5 C23 H23 . . 118.3
C22 C23 H23 . . 118.3
N6 C24 N7 . . 122.5(4)
N6 C24 C25 . . 131.2(5)
N7 C24 C25 . . 106.3(4)
C26 C25 C30 . . 120.8(5)
C26 C25 C24 . . 131.5(5)
C30 C25 C24 . . 107.8(4)
C25 C26 C27 . . 118.8(6)
C25 C26 H26 . . 120.6
C27 C26 H26 . . 120.6
C28 C27 C26 . . 120.0(7)
C28 C27 H27 . . 120.0
C26 C27 H27 . . 120.0
C29 C28 C27 . . 122.0(6)
C29 C28 H28 . . 119.0
C27 C28 H28 . . 119.0
C28 C29 C30 . . 118.2(6)
C28 C29 H29 . . 120.9
C30 C29 H29 . . 120.9
C29 C30 C25 . . 120.2(6)
C29 C30 C31 . . 129.0(5)
C25 C30 C31 . . 110.8(4)
N7 C31 C30 . . 102.7(4)
N7 C31 H31 . . 111.2
C30 C31 H31 . . 111.2
N7 C31 H31B . . 111.2
C30 C31 H31B . . 111.2
H31 C31 H31B . . 109.1
C33 C32 C36 . . 116.7(5)
C33 C32 N7 . . 121.3(4)
C36 C32 N7 . . 121.9(4)
C34 C33 C32 . . 119.9(5)
C34 C33 H33 . . 120.0
C32 C33 H33 . . 120.0
C35 C34 C33 . . 119.9(5)
C35 C34 H34 . . 120.0
C33 C34 H34 . . 120.0
N8 C35 C34 . . 121.5(5)
N8 C35 H35 . . 119.2
C34 C35 H35 . . 119.2
N8 C36 C32 . . 123.1(5)
N8 C36 H36 . . 118.4
C32 C36 H36 . . 118.4
O9 C37 H37A . . 109.5
O9 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
O9 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
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
Cd1 O1 . 2.442(3) y
Cd1 O1w . 2.306(3) y
Cd1 N1 . 2.354(4) y
Cd1 N4 3_656 2.343(4) y
Cd1 N5 . 2.378(4) y
Cd1 N8 3_656 2.319(4) y
Cl1 O4 . 1.410(6) ?
Cl1 O3 . 1.415(5) ?
Cl1 O2 . 1.418(4) ?
Cl1 O1 . 1.450(4) ?
Cl2 O5 . 1.406(4) ?
Cl2 O7 . 1.408(4) ?
Cl2 O6 . 1.419(4) ?
Cl2 O8 . 1.425(4) ?
O9 C37 . 1.428(5) ?
O9 H9o . 0.85 ?
O1w H1w1 . 0.85 ?
O1w H1w2 . 0.85 ?
N1 C1 . 1.344(6) ?
N1 C5 . 1.353(5) ?
N2 C6 . 1.280(6) ?
N2 C4 . 1.403(6) ?
N3 C14 . 1.391(6) ?
N3 C6 . 1.397(6) ?
N3 C13 . 1.472(6) ?
N4 C17 . 1.329(6) ?
N4 C18 . 1.334(6) ?
N4 Cd1 3_656 2.343(4) ?
N5 C19 . 1.342(6) ?
N5 C23 . 1.350(6) ?
N6 C24 . 1.279(6) ?
N6 C22 . 1.405(6) ?
N7 C24 . 1.391(6) ?
N7 C32 . 1.407(6) ?
N7 C31 . 1.466(5) ?
N8 C35 . 1.327(7) ?
N8 C36 . 1.347(6) ?
N8 Cd1 3_656 2.319(4) ?
C1 C2 . 1.364(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.393(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.373(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.484(7) ?
C7 C12 . 1.381(7) ?
C7 C8 . 1.397(7) ?
C8 C9 . 1.378(8) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.373(8) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.374(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.389(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.485(8) ?
C13 H13 . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.391(6) ?
C14 C18 . 1.399(7) ?
C15 C16 . 1.373(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.383(7) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.372(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.362(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.392(7) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.385(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.485(7) ?
C25 C26 . 1.372(7) ?
C25 C30 . 1.394(7) ?
C26 C27 . 1.385(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.382(11) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.360(10) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.393(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.481(7) ?
C31 H31 . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C33 . 1.381(7) ?
C32 C36 . 1.387(6) ?
C33 C34 . 1.371(8) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.370(8) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
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
_geom_hbond_publ_flag
O1w H1w1 O3 8_765 0.85 2.11 2.945(6) 167 y
O1w H1w2 O9 . 0.85 1.83 2.665(7) 167 y
O9 H9o O5 . 0.85 2.32 2.959(9) 132 y
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
O4 Cl1 O1 Cd1 . -120.7(5)
O3 Cl1 O1 Cd1 . 118.4(4)
O2 Cl1 O1 Cd1 . -1.5(5)
O1w Cd1 O1 Cl1 . 140.1(4)
N8 Cd1 O1 Cl1 3_656 52.7(4)
N4 Cd1 O1 Cl1 3_656 -133.8(4)
N1 Cd1 O1 Cl1 . -41.4(4)
N8 Cd1 N1 C1 3_656 -120.6(4)
N4 Cd1 N1 C1 3_656 54.3(4)
N5 Cd1 N1 C1 . 146.2(4)
O1 Cd1 N1 C1 . -30.4(4)
N8 Cd1 N1 C5 3_656 45.4(4)
N4 Cd1 N1 C5 3_656 -139.6(4)
N5 Cd1 N1 C5 . -47.8(4)
O1 Cd1 N1 C5 . 135.6(4)
O1w Cd1 N5 C19 . -31.4(4)
N8 Cd1 N5 C19 3_656 56.0(4)
N4 Cd1 N5 C19 3_656 -117.4(4)
N1 Cd1 N5 C19 . 150.2(4)
O1w Cd1 N5 C23 . 135.2(3)
N8 Cd1 N5 C23 3_656 -137.3(3)
N4 Cd1 N5 C23 3_656 49.3(3)
N1 Cd1 N5 C23 . -43.2(3)
C5 N1 C1 C2 . 0.1(8)
Cd1 N1 C1 C2 . 166.6(4)
N1 C1 C2 C3 . -1.8(9)
C1 C2 C3 C4 . 1.2(8)
C2 C3 C4 C5 . 0.8(8)
C2 C3 C4 N2 . 174.0(5)
C6 N2 C4 C3 . 92.8(6)
C6 N2 C4 C5 . -94.2(6)
C1 N1 C5 C4 . 2.1(7)
Cd1 N1 C5 C4 . -164.3(4)
C3 C4 C5 N1 . -2.5(7)
N2 C4 C5 N1 . -175.8(4)
C4 N2 C6 N3 . -178.5(4)
C4 N2 C6 C7 . 3.1(9)
C14 N3 C6 N2 . -4.5(8)
C13 N3 C6 N2 . 178.3(5)
C14 N3 C6 C7 . 174.3(4)
C13 N3 C6 C7 . -2.9(5)
N2 C6 C7 C12 . -179.7(5)
N3 C6 C7 C12 . 1.6(5)
N2 C6 C7 C8 . 2.2(10)
N3 C6 C7 C8 . -176.4(5)
C12 C7 C8 C9 . 0.3(8)
C6 C7 C8 C9 . 178.2(5)
C7 C8 C9 C10 . -0.7(9)
C8 C9 C10 C11 . 1.0(10)
C9 C10 C11 C12 . -1.0(9)
C8 C7 C12 C11 . -0.3(8)
C6 C7 C12 C11 . -178.6(5)
C8 C7 C12 C13 . 178.5(5)
C6 C7 C12 C13 . 0.2(6)
C10 C11 C12 C7 . 0.6(9)
C10 C11 C12 C13 . -178.0(5)
C14 N3 C13 C12 . -174.5(4)
C6 N3 C13 C12 . 2.9(5)
C7 C12 C13 N3 . -1.8(6)
C11 C12 C13 N3 . 176.9(5)
C6 N3 C14 C15 . -179.3(5)
C13 N3 C14 C15 . -2.3(7)
C6 N3 C14 C18 . -2.0(7)
C13 N3 C14 C18 . 175.0(4)
N3 C14 C15 C16 . 178.8(5)
C18 C14 C15 C16 . 1.4(7)
C14 C15 C16 C17 . -3.2(8)
C18 N4 C17 C16 . -0.5(7)
Cd1 N4 C17 C16 3_656 -162.4(4)
C15 C16 C17 N4 . 2.8(8)
C17 N4 C18 C14 . -1.4(7)
Cd1 N4 C18 C14 3_656 163.0(4)
N3 C14 C18 N4 . -176.4(4)
C15 C14 C18 N4 . 1.0(7)
C23 N5 C19 C20 . 0.6(7)
Cd1 N5 C19 C20 . 167.9(4)
N5 C19 C20 C21 . -2.2(8)
C19 C20 C21 C22 . 1.2(8)
C20 C21 C22 C23 . 1.3(7)
C20 C21 C22 N6 . 176.6(4)
C24 N6 C22 C23 . -96.3(5)
C24 N6 C22 C21 . 88.4(6)
C19 N5 C23 C22 . 2.0(6)
Cd1 N5 C23 C22 . -165.0(3)
C21 C22 C23 N5 . -2.9(6)
N6 C22 C23 N5 . -178.4(4)
C22 N6 C24 N7 . -176.8(4)
C22 N6 C24 C25 . 2.9(8)
C32 N7 C24 N6 . -7.1(8)
C31 N7 C24 N6 . 175.5(5)
C32 N7 C24 C25 . 173.2(4)
C31 N7 C24 C25 . -4.3(5)
N6 C24 C25 C26 . 4.6(9)
N7 C24 C25 C26 . -175.7(5)
N6 C24 C25 C30 . -176.5(5)
N7 C24 C25 C30 . 3.2(5)
C30 C25 C26 C27 . 1.4(8)
C24 C25 C26 C27 . -179.8(5)
C25 C26 C27 C28 . 0.3(9)
C26 C27 C28 C29 . -0.2(10)
C27 C28 C29 C30 . -1.6(10)
C28 C29 C30 C25 . 3.2(9)
C28 C29 C30 C31 . -178.1(6)
C26 C25 C30 C29 . -3.2(8)
C24 C25 C30 C29 . 177.8(5)
C26 C25 C30 C31 . 178.0(5)
C24 C25 C30 C31 . -1.1(6)
C24 N7 C31 C30 . 3.5(5)
C32 N7 C31 C30 . -174.1(4)
C29 C30 C31 N7 . 179.9(5)
C25 C30 C31 N7 . -1.4(6)
C24 N7 C32 C33 . -176.9(5)
C31 N7 C32 C33 . 0.4(7)
C24 N7 C32 C36 . 0.2(7)
C31 N7 C32 C36 . 177.5(4)
C36 C32 C33 C34 . -1.8(8)
N7 C32 C33 C34 . 175.5(5)
C32 C33 C34 C35 . -0.8(9)
C36 N8 C35 C34 . 0.8(9)
Cd1 N8 C35 C34 3_656 -163.1(4)
C33 C34 C35 N8 . 1.4(9)
C35 N8 C36 C32 . -3.6(8)
Cd1 N8 C36 C32 3_656 162.7(4)
C33 C32 C36 N8 . 4.1(7)
N7 C32 C36 N8 . -173.2(4)
