#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507537.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_4507537
loop_
_publ_author_name
'Wan, Chong-Qing'
'Li, Ai-Min'
'Al-Thabaiti, Shaeel A.'
'Mak, Thomas C. W.'
_publ_section_title
;
 Group 12 Metal Complexes of Semirigid
 2,6-Pyridinediylbis(3-pyridinyl)methanone: Role of Counteranions and
 Solvent in Product Formation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1926
_journal_paper_doi               10.1021/cg3017408
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C34 H29 Cd N8 O13.5'
_chemical_formula_weight         878.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 125.529(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.741(3)
_cell_length_b                   15.1729(16)
_cell_length_c                   20.697(2)
_cell_measurement_temperature    293(2)
_cell_volume                     7856.4(14)
_computing_cell_refinement       'APEX2 and SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21026
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.738062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0704
_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)+(0.1214P)²+23.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                4676
_reflns_number_total             6889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3017408_si_002.cif
_cod_data_source_block           complex2
_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 2.4.2 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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7856.5(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H29 Cd N8 O13.50'
_cod_database_code               4507537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.7500 0.7500 0.5000 0.0653(3) Uani 1 2 d S
Cd2 Cd 0.5000 0.5000 0.5000 0.1005(4) Uani 1 2 d S
N1 N 0.8063(2) 0.6582(3) 0.4873(3) 0.0678(14) Uani 1 1 d .
C1 C 0.8141(3) 0.5764(5) 0.5133(5) 0.084(2) Uani 1 1 d .
H1A H 0.8027 0.5610 0.5448 0.101 Uiso 1 1 calc R
C2 C 0.8379(4) 0.5128(5) 0.4970(5) 0.088(2) Uani 1 1 d .
H2A H 0.8432 0.4563 0.5179 0.105 Uiso 1 1 calc R
C3 C 0.8538(3) 0.5339(4) 0.4491(4) 0.0712(17) Uani 1 1 d .
H3A H 0.8700 0.4923 0.4366 0.085 Uiso 1 1 calc R
C4 C 0.8450(2) 0.6187(4) 0.4202(3) 0.0579(14) Uani 1 1 d .
C5 C 0.8229(2) 0.6793(4) 0.4425(4) 0.0591(14) Uani 1 1 d .
H5A H 0.8194 0.7373 0.4256 0.071 Uiso 1 1 calc R
C6 C 0.8617(3) 0.6432(4) 0.3670(4) 0.0656(16) Uani 1 1 d .
O1 O 0.8999(2) 0.6058(4) 0.3751(4) 0.0962(17) Uani 1 1 d .
N2 N 0.7820(2) 0.7298(3) 0.2781(3) 0.0557(12) Uani 1 1 d .
C7 C 0.8317(3) 0.7111(4) 0.3036(4) 0.0580(14) Uani 1 1 d .
C8 C 0.8565(3) 0.7468(5) 0.2706(5) 0.0753(19) Uani 1 1 d .
H8A H 0.8912 0.7315 0.2895 0.090 Uiso 1 1 calc R
C9 C 0.8270(4) 0.8068(5) 0.2080(5) 0.082(2) Uani 1 1 d .
H9A H 0.8422 0.8335 0.1850 0.098 Uiso 1 1 calc R
C10 C 0.7762(3) 0.8250(4) 0.1817(4) 0.0740(19) Uani 1 1 d .
H10A H 0.7557 0.8635 0.1394 0.089 Uiso 1 1 calc R
C11 C 0.7547(3) 0.7860(4) 0.2180(3) 0.0562(14) Uani 1 1 d .
C12 C 0.6968(3) 0.8036(4) 0.1848(3) 0.0612(15) Uani 1 1 d .
O2 O 0.66706(19) 0.8297(3) 0.1166(2) 0.0759(13) Uani 1 1 d .
N3 N 0.6904(2) 0.7777(4) 0.3599(4) 0.0713(14) Uani 1 1 d .
C13 C 0.7080(3) 0.7928(4) 0.3156(4) 0.0612(15) Uani 1 1 d .
H13A H 0.7439 0.8068 0.3415 0.073 Uiso 1 1 calc R
C14 C 0.6765(3) 0.7890(4) 0.2331(4) 0.0645(16) Uani 1 1 d .
C15 C 0.6221(3) 0.7708(6) 0.1956(5) 0.094(2) Uani 1 1 d .
H15A H 0.5988 0.7691 0.1405 0.112 Uiso 1 1 calc R
C16 C 0.6038(4) 0.7558(7) 0.2407(6) 0.106(3) Uani 1 1 d .
H16A H 0.5679 0.7433 0.2169 0.127 Uiso 1 1 calc R
C17 C 0.6392(3) 0.7592(6) 0.3219(6) 0.092(2) Uani 1 1 d .
H17A H 0.6262 0.7477 0.3520 0.110 Uiso 1 1 calc R
N4 N 0.4747(2) 0.6264(6) 0.5368(4) 0.090(2) Uani 1 1 d .
C18 C 0.4275(3) 0.6313(6) 0.5269(4) 0.0752(19) Uani 1 1 d .
H18A H 0.4076 0.5801 0.5154 0.090 Uiso 1 1 calc R
C19 C 0.4075(3) 0.7107(5) 0.5331(4) 0.0703(18) Uani 1 1 d .
C20 C 0.4385(3) 0.7852(7) 0.5524(5) 0.092(2) Uani 1 1 d .
H20A H 0.4266 0.8394 0.5574 0.110 Uiso 1 1 calc R
C21 C 0.4857(4) 0.7783(8) 0.5636(6) 0.108(3) Uani 1 1 d .
H21A H 0.5072 0.8277 0.5767 0.130 Uiso 1 1 calc R
C22 C 0.5023(3) 0.6970(10) 0.5555(5) 0.112(4) Uani 1 1 d .
H22A H 0.5355 0.6934 0.5643 0.135 Uiso 1 1 calc R
C23 C 0.3554(3) 0.7175(5) 0.5208(4) 0.0759(19) Uani 1 1 d .
O3 O 0.3478(3) 0.7746(5) 0.5550(4) 0.110(2) Uani 1 1 d .
N5 N 0.31223(19) 0.6177(3) 0.4081(3) 0.0587(12) Uani 1 1 d .
C24 C 0.3101(3) 0.6571(4) 0.4630(4) 0.0660(17) Uani 1 1 d .
C25 C 0.2662(4) 0.6491(5) 0.4662(6) 0.086(2) Uani 1 1 d .
H25A H 0.2661 0.6762 0.5065 0.104 Uiso 1 1 calc R
C26 C 0.2229(4) 0.6001(5) 0.4086(7) 0.097(3) Uani 1 1 d .
H26A H 0.1926 0.5961 0.4084 0.116 Uiso 1 1 calc R
C28 C 0.2707(3) 0.5681(4) 0.3545(4) 0.0661(17) Uani 1 1 d .
O4 O 0.2310(2) 0.4966(3) 0.2313(4) 0.0971(18) Uani 1 1 d .
N6 N 0.4170(2) 0.5006(4) 0.3741(3) 0.0768(16) Uani 1 1 d .
C29 C 0.2717(3) 0.5264(4) 0.2894(5) 0.0716(18) Uani 1 1 d .
C30 C 0.3706(3) 0.5047(4) 0.3660(4) 0.0676(17) Uani 1 1 d .
H30A H 0.3709 0.4928 0.4103 0.081 Uiso 1 1 calc R
C31 C 0.3235(3) 0.5251(4) 0.2975(4) 0.0661(16) Uani 1 1 d .
C32 C 0.3224(3) 0.5383(5) 0.2302(4) 0.080(2) Uani 1 1 d .
H32A H 0.2904 0.5511 0.1818 0.096 Uiso 1 1 calc R
C33 C 0.3692(4) 0.5321(6) 0.2360(5) 0.091(2) Uani 1 1 d .
H33A H 0.3692 0.5392 0.1914 0.109 Uiso 1 1 calc R
C34 C 0.4151(4) 0.5156(6) 0.3076(5) 0.089(2) Uani 1 1 d .
H34A H 0.4469 0.5144 0.3118 0.107 Uiso 1 1 calc R
C27 C 0.2244(3) 0.5583(5) 0.3531(6) 0.088(2) Uani 1 1 d .
H27A H 0.1958 0.5238 0.3147 0.105 Uiso 1 1 calc R
N7 N 0.6752(3) 0.5844(4) 0.4834(4) 0.0872(18) Uani 1 1 d U
O5 O 0.6950(3) 0.6190(5) 0.4547(5) 0.140(3) Uani 1 1 d U
O6 O 0.6858(4) 0.6112(5) 0.5459(5) 0.152(3) Uani 1 1 d U
O7 O 0.6441(3) 0.5279(5) 0.4508(4) 0.118(2) Uani 1 1 d U
N8 N 0.5580(6) 0.6508(9) 0.4522(8) 0.190(4) Uani 1 1 d DU
O9 O 0.5613(6) 0.6873(11) 0.4009(8) 0.251(6) Uani 1 1 d DU
O8 O 0.5361(3) 0.5793(6) 0.4448(5) 0.145(3) Uani 1 1 d DU
O10 O 0.5876(5) 0.6818(10) 0.5206(8) 0.239(6) Uani 1 1 d DU
O1W O 0.4628(10) 0.306(3) 0.2359(9) 0.30(2) Uani 0.50 1 d P
O1W' O 0.4608(17) 0.167(3) 0.2316(14) 0.47(4) Uani 0.50 1 d P
O3W O 0.5053(12) 1.034(3) 0.5482(17) 0.202(13) Uani 0.50 1 d P
O3W' O 0.5262(7) 1.0562(15) 0.522(3) 0.212(14) Uani 0.50 1 d P
O2W O 0.5438(9) 0.836(4) 0.368(3) 0.67(7) Uani 0.60 1 d P
O2W' O 0.5000 0.575(3) 0.2500 0.319(17) Uani 0.80 2 d SP
O4W O 0.4815(14) 0.987(3) 0.635(3) 0.49(5) Uani 0.50 1 d P
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
N1 Cd1 N1 180.0(3) . 7_666
N1 Cd1 N3 93.63(19) . .
N1 Cd1 N3 86.37(19) 7_666 .
N1 Cd1 N3 86.37(19) . 7_666
N1 Cd1 N3 93.63(19) 7_666 7_666
N3 Cd1 N3 180.000(1) . 7_666
N1 Cd1 O5 82.2(3) . .
N1 Cd1 O5 97.8(3) 7_666 .
N3 Cd1 O5 78.7(2) . .
N3 Cd1 O5 101.3(2) 7_666 .
N1 Cd1 O5 97.8(3) . 7_666
N1 Cd1 O5 82.2(3) 7_666 7_666
N3 Cd1 O5 101.3(2) . 7_666
N3 Cd1 O5 78.7(2) 7_666 7_666
O5 Cd1 O5 180.000(1) . 7_666
O8 Cd2 O8 180.0(3) 5_666 .
O8 Cd2 N4 94.5(3) 5_666 5_666
O8 Cd2 N4 85.5(3) . 5_666
O8 Cd2 N4 85.5(3) 5_666 .
O8 Cd2 N4 94.5(3) . .
N4 Cd2 N4 180.000(2) 5_666 .
O8 Cd2 N6 91.5(3) 5_666 .
O8 Cd2 N6 88.5(3) . .
N4 Cd2 N6 89.7(2) 5_666 .
N4 Cd2 N6 90.3(2) . .
O8 Cd2 N6 88.5(3) 5_666 5_666
O8 Cd2 N6 91.5(3) . 5_666
N4 Cd2 N6 90.3(2) 5_666 5_666
N4 Cd2 N6 89.7(2) . 5_666
N6 Cd2 N6 180.000(1) . 5_666
C1 N1 C5 117.3(6) . .
C1 N1 Cd1 118.8(4) . .
C5 N1 Cd1 122.8(4) . .
N1 C1 C2 124.0(7) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C1 C2 C3 118.7(6) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C2 C3 C4 118.0(6) . .
C2 C3 H3A 121.0 . .
C4 C3 H3A 121.0 . .
C5 C4 C3 119.3(6) . .
C5 C4 C6 121.7(5) . .
C3 C4 C6 118.9(6) . .
N1 C5 C4 122.6(6) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
O1 C6 C7 119.7(6) . .
O1 C6 C4 119.4(6) . .
C7 C6 C4 120.9(5) . .
C7 N2 C11 117.7(5) . .
N2 C7 C8 123.5(6) . .
N2 C7 C6 118.6(5) . .
C8 C7 C6 117.7(6) . .
C7 C8 C9 117.6(7) . .
C7 C8 H8A 121.2 . .
C9 C8 H8A 121.2 . .
C10 C9 C8 118.6(7) . .
C10 C9 H9A 120.7 . .
C8 C9 H9A 120.7 . .
C9 C10 C11 119.9(7) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
N2 C11 C10 122.7(6) . .
N2 C11 C12 118.3(5) . .
C10 C11 C12 118.9(6) . .
O2 C12 C14 120.4(6) . .
O2 C12 C11 118.4(6) . .
C14 C12 C11 121.1(5) . .
C17 N3 C13 116.7(7) . .
C17 N3 Cd1 119.4(5) . .
C13 N3 Cd1 122.2(4) . .
N3 C13 C14 124.7(6) . .
N3 C13 H13A 117.6 . .
C14 C13 H13A 117.6 . .
C13 C14 C15 116.2(7) . .
C13 C14 C12 124.2(6) . .
C15 C14 C12 119.7(6) . .
C16 C15 C14 119.3(8) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
C15 C16 C17 119.0(8) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
N3 C17 C16 124.0(8) . .
N3 C17 H17A 118.0 . .
C16 C17 H17A 118.0 . .
C22 N4 C18 117.9(8) . .
C22 N4 Cd2 119.6(6) . .
C18 N4 Cd2 121.7(6) . .
N4 C18 C19 121.9(8) . .
N4 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
C20 C19 C18 118.0(7) . .
C20 C19 C23 119.4(7) . .
C18 C19 C23 122.6(8) . .
C21 C20 C19 119.0(10) . .
C21 C20 H20A 120.5 . .
C19 C20 H20A 120.5 . .
C20 C21 C22 119.3(10) . .
C20 C21 H21A 120.3 . .
C22 C21 H21A 120.3 . .
N4 C22 C21 123.9(8) . .
N4 C22 H22A 118.0 . .
C21 C22 H22A 118.0 . .
O3 C23 C19 120.2(8) . .
O3 C23 C24 119.4(7) . .
C19 C23 C24 120.4(6) . .
C24 N5 C28 117.9(6) . .
N5 C24 C25 122.4(8) . .
N5 C24 C23 118.2(6) . .
C25 C24 C23 119.3(7) . .
C26 C25 C24 118.7(8) . .
C26 C25 H25A 120.6 . .
C24 C25 H25A 120.6 . .
C27 C26 C25 120.1(7) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
N5 C28 C27 122.8(7) . .
N5 C28 C29 118.2(6) . .
C27 C28 C29 118.8(7) . .
C30 N6 C34 116.7(6) . .
C30 N6 Cd2 121.9(5) . .
C34 N6 Cd2 119.9(5) . .
O4 C29 C31 121.6(7) . .
O4 C29 C28 119.8(7) . .
C31 C29 C28 118.6(6) . .
N6 C30 C31 124.0(7) . .
N6 C30 H30A 118.0 . .
C31 C30 H30A 118.0 . .
C30 C31 C32 118.3(7) . .
C30 C31 C29 122.8(6) . .
C32 C31 C29 118.7(6) . .
C33 C32 C31 119.2(7) . .
C33 C32 H32A 120.4 . .
C31 C32 H32A 120.4 . .
C34 C33 C32 118.8(8) . .
C34 C33 H33A 120.6 . .
C32 C33 H33A 120.6 . .
C33 C34 N6 122.9(8) . .
C33 C34 H34A 118.5 . .
N6 C34 H34A 118.5 . .
C26 C27 C28 118.0(8) . .
C26 C27 H27A 121.0 . .
C28 C27 H27A 121.0 . .
O7 N7 O5 121.5(9) . .
O7 N7 O6 119.2(9) . .
O5 N7 O6 119.2(9) . .
N7 O5 Cd1 127.8(7) . .
O8 N8 O10 117.3(11) . .
O8 N8 O9 126.0(11) . .
O10 N8 O9 115.4(11) . .
N8 O8 Cd2 140.3(8) . .
O3W' O3W O3W' 92(3) . 5_676
O3W O3W' O3W 88(3) . 5_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.354(5) .
Cd1 N1 2.354(5) 7_666
Cd1 N3 2.402(6) .
Cd1 N3 2.402(6) 7_666
Cd1 O5 2.418(7) .
Cd1 O5 2.418(7) 7_666
Cd2 O8 2.335(7) 5_666
Cd2 O8 2.335(7) .
Cd2 N4 2.357(7) 5_666
Cd2 N4 2.357(7) .
Cd2 N6 2.361(6) .
Cd2 N6 2.361(6) 5_666
N1 C1 1.320(8) .
N1 C5 1.330(8) .
C1 C2 1.366(10) .
C1 H1A 0.9300 .
C2 C3 1.375(10) .
C2 H2A 0.9300 .
C3 C4 1.377(9) .
C3 H3A 0.9300 .
C4 C5 1.373(8) .
C4 C6 1.507(9) .
C5 H5A 0.9300 .
C6 O1 1.223(7) .
C6 C7 1.492(9) .
N2 C7 1.326(8) .
N2 C11 1.329(8) .
C7 C8 1.393(9) .
C8 C9 1.401(11) .
C8 H8A 0.9300 .
C9 C10 1.351(11) .
C9 H9A 0.9300 .
C10 C11 1.387(9) .
C10 H10A 0.9300 .
C11 C12 1.514(9) .
C12 O2 1.219(7) .
C12 C14 1.469(9) .
N3 C17 1.318(10) .
N3 C13 1.328(8) .
C13 C14 1.391(9) .
C13 H13A 0.9300 .
C14 C15 1.402(10) .
C15 C16 1.361(13) .
C15 H15A 0.9300 .
C16 C17 1.373(14) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
N4 C22 1.279(14) .
N4 C18 1.344(9) .
C18 C19 1.391(10) .
C18 H18A 0.9300 .
C19 C20 1.379(12) .
C19 C23 1.474(10) .
C20 C21 1.334(13) .
C20 H20A 0.9300 .
C21 C22 1.381(16) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O3 1.224(9) .
C23 C24 1.508(11) .
N5 C24 1.319(8) .
N5 C28 1.335(8) .
C24 C25 1.393(10) .
C25 C26 1.379(13) .
C25 H25A 0.9300 .
C26 C27 1.335(12) .
C26 H26A 0.9300 .
C28 C27 1.415(9) .
C28 C29 1.507(10) .
O4 C29 1.212(9) .
N6 C30 1.336(8) .
N6 C34 1.362(10) .
C29 C31 1.500(10) .
C30 C31 1.348(9) .
C30 H30A 0.9300 .
C31 C32 1.387(10) .
C32 C33 1.375(12) .
C32 H32A 0.9300 .
C33 C34 1.350(12) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C27 H27A 0.9300 .
N7 O7 1.165(9) .
N7 O5 1.191(9) .
N7 O6 1.206(10) .
N8 O8 1.238(9) .
N8 O10 1.247(9) .
N8 O9 1.253(9) .
O3W O3W' 1.10(3) .
O3W O3W' 1.81(4) 5_676
O3W' O3W 1.81(4) 5_676
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 Cd1 N1 C1 147(100) 7_666 .
N3 Cd1 N1 C1 -121.6(6) . .
N3 Cd1 N1 C1 58.4(6) 7_666 .
O5 Cd1 N1 C1 -43.5(6) . .
O5 Cd1 N1 C1 136.5(6) 7_666 .
N1 Cd1 N1 C5 -45(100) 7_666 .
N3 Cd1 N1 C5 45.8(5) . .
N3 Cd1 N1 C5 -134.2(5) 7_666 .
O5 Cd1 N1 C5 123.9(6) . .
O5 Cd1 N1 C5 -56.1(6) 7_666 .
C5 N1 C1 C2 -0.1(13) . .
Cd1 N1 C1 C2 168.0(7) . .
N1 C1 C2 C3 -1.5(15) . .
C1 C2 C3 C4 0.2(13) . .
C2 C3 C4 C5 2.5(10) . .
C2 C3 C4 C6 -179.5(7) . .
C1 N1 C5 C4 3.1(10) . .
Cd1 N1 C5 C4 -164.5(5) . .
C3 C4 C5 N1 -4.3(10) . .
C6 C4 C5 N1 177.7(6) . .
C5 C4 C6 O1 148.0(7) . .
C3 C4 C6 O1 -29.9(10) . .
C5 C4 C6 C7 -33.1(9) . .
C3 C4 C6 C7 148.9(6) . .
C11 N2 C7 C8 -0.2(9) . .
C11 N2 C7 C6 -175.5(5) . .
O1 C6 C7 N2 158.3(6) . .
C4 C6 C7 N2 -20.6(9) . .
O1 C6 C7 C8 -17.3(9) . .
C4 C6 C7 C8 163.8(6) . .
N2 C7 C8 C9 1.1(10) . .
C6 C7 C8 C9 176.4(6) . .
C7 C8 C9 C10 -1.7(10) . .
C8 C9 C10 C11 1.5(10) . .
C7 N2 C11 C10 0.0(8) . .
C7 N2 C11 C12 176.2(5) . .
C9 C10 C11 N2 -0.7(10) . .
C9 C10 C11 C12 -176.8(6) . .
N2 C11 C12 O2 -156.2(5) . .
C10 C11 C12 O2 20.1(8) . .
N2 C11 C12 C14 23.4(8) . .
C10 C11 C12 C14 -160.3(6) . .
N1 Cd1 N3 C17 123.3(6) . .
N1 Cd1 N3 C17 -56.7(6) 7_666 .
N3 Cd1 N3 C17 -110(100) 7_666 .
O5 Cd1 N3 C17 42.0(6) . .
O5 Cd1 N3 C17 -138.0(6) 7_666 .
N1 Cd1 N3 C13 -41.6(5) . .
N1 Cd1 N3 C13 138.4(5) 7_666 .
N3 Cd1 N3 C13 85(100) 7_666 .
O5 Cd1 N3 C13 -122.9(6) . .
O5 Cd1 N3 C13 57.1(6) 7_666 .
C17 N3 C13 C14 -0.9(10) . .
Cd1 N3 C13 C14 164.4(5) . .
N3 C13 C14 C15 2.3(10) . .
N3 C13 C14 C12 -178.4(6) . .
O2 C12 C14 C13 -154.1(6) . .
C11 C12 C14 C13 26.3(9) . .
O2 C12 C14 C15 25.2(9) . .
C11 C12 C14 C15 -154.4(6) . .
C13 C14 C15 C16 -1.8(12) . .
C12 C14 C15 C16 178.8(8) . .
C14 C15 C16 C17 0.3(14) . .
C13 N3 C17 C16 -0.8(12) . .
Cd1 N3 C17 C16 -166.6(7) . .
C15 C16 C17 N3 1.2(15) . .
O8 Cd2 N4 C22 148.9(7) 5_666 .
O8 Cd2 N4 C22 -31.1(7) . .
N4 Cd2 N4 C22 150(100) 5_666 .
N6 Cd2 N4 C22 -119.6(7) . .
N6 Cd2 N4 C22 60.4(7) 5_666 .
O8 Cd2 N4 C18 -41.8(6) 5_666 .
O8 Cd2 N4 C18 138.2(6) . .
N4 Cd2 N4 C18 -41(100) 5_666 .
N6 Cd2 N4 C18 49.7(6) . .
N6 Cd2 N4 C18 -130.3(6) 5_666 .
C22 N4 C18 C19 2.7(11) . .
Cd2 N4 C18 C19 -166.8(5) . .
N4 C18 C19 C20 -1.8(10) . .
N4 C18 C19 C23 178.7(6) . .
C18 C19 C20 C21 0.4(11) . .
C23 C19 C20 C21 179.9(8) . .
C19 C20 C21 C22 0.1(13) . .
C18 N4 C22 C21 -2.2(13) . .
Cd2 N4 C22 C21 167.5(7) . .
C20 C21 C22 N4 0.8(15) . .
C20 C19 C23 O3 -28.3(10) . .
C18 C19 C23 O3 151.2(7) . .
C20 C19 C23 C24 148.8(7) . .
C18 C19 C23 C24 -31.7(9) . .
C28 N5 C24 C25 -0.5(9) . .
C28 N5 C24 C23 -176.5(5) . .
O3 C23 C24 N5 157.4(7) . .
C19 C23 C24 N5 -19.7(9) . .
O3 C23 C24 C25 -18.8(10) . .
C19 C23 C24 C25 164.1(6) . .
N5 C24 C25 C26 -1.9(10) . .
C23 C24 C25 C26 174.1(6) . .
C24 C25 C26 C27 2.9(11) . .
C24 N5 C28 C27 1.8(9) . .
C24 N5 C28 C29 177.1(5) . .
O8 Cd2 N6 C30 34.1(6) 5_666 .
O8 Cd2 N6 C30 -145.9(6) . .
N4 Cd2 N6 C30 128.6(6) 5_666 .
N4 Cd2 N6 C30 -51.4(6) . .
N6 Cd2 N6 C30 117(100) 5_666 .
O8 Cd2 N6 C34 -160.0(6) 5_666 .
O8 Cd2 N6 C34 20.0(6) . .
N4 Cd2 N6 C34 -65.5(6) 5_666 .
N4 Cd2 N6 C34 114.5(6) . .
N6 Cd2 N6 C34 -77(100) 5_666 .
N5 C28 C29 O4 -164.8(6) . .
C27 C28 C29 O4 10.7(9) . .
N5 C28 C29 C31 13.6(8) . .
C27 C28 C29 C31 -170.9(6) . .
C34 N6 C30 C31 -2.0(11) . .
Cd2 N6 C30 C31 164.4(5) . .
N6 C30 C31 C32 3.4(11) . .
N6 C30 C31 C29 177.9(6) . .
O4 C29 C31 C30 -138.2(8) . .
C28 C29 C31 C30 43.5(9) . .
O4 C29 C31 C32 36.3(10) . .
C28 C29 C31 C32 -142.0(6) . .
C30 C31 C32 C33 -1.5(11) . .
C29 C31 C32 C33 -176.2(7) . .
C31 C32 C33 C34 -1.6(12) . .
C32 C33 C34 N6 3.2(14) . .
C30 N6 C34 C33 -1.4(12) . .
Cd2 N6 C34 C33 -168.1(7) . .
C25 C26 C27 C28 -1.6(11) . .
N5 C28 C27 C26 -0.8(10) . .
C29 C28 C27 C26 -176.1(6) . .
O7 N7 O5 Cd1 170.2(6) . .
O6 N7 O5 Cd1 -6.3(12) . .
N1 Cd1 O5 N7 129.8(8) . .
N1 Cd1 O5 N7 -50.2(8) 7_666 .
N3 Cd1 O5 N7 -134.9(8) . .
N3 Cd1 O5 N7 45.1(8) 7_666 .
O5 Cd1 O5 N7 -165(100) 7_666 .
O10 N8 O8 Cd2 34(3) . .
O9 N8 O8 Cd2 -159.8(13) . .
O8 Cd2 O8 N8 -2(100) 5_666 .
N4 Cd2 O8 N8 -150.7(15) 5_666 .
N4 Cd2 O8 N8 29.3(15) . .
N6 Cd2 O8 N8 119.5(15) . .
N6 Cd2 O8 N8 -60.5(15) 5_666 .
O3W' O3W O3W' O3W 0.000(3) 5_676 5_676
