#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300898.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_4300898
loop_
_publ_author_name
'Xing-Qiang Lü'
'Ji-Jun Jiang'
'Hans-Conrad zur Loye'
'Bei-Sheng Kang'
'Cheng-Yong Su'
_publ_section_title
;

A Noninterpenetrated 1D Molecular Ladder and 2D Butterfly Network: Effect

of Positional Isomerism of Semirigid Bis(pyridylmethyl)pyromellitic Diimide

Ligands on the Architecture of Their Metal(II) Complexes

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1810
_journal_page_last               1817
_journal_paper_doi               10.1021/ic048634k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C35 H27 Cd N8 O13'
_chemical_formula_weight         880.05
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 103.251(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4030(19)
_cell_length_b                   13.6135(16)
_cell_length_c                   17.400(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3551.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0393
_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)+(0.0430P)²+2.2187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5295
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048634ksi20040929_064210_2.cif
_cod_data_source_block           Compd-2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.071681(17) 0.399699(18) 0.241957(14) 0.04649(9) Uani 1 1 d . . .
O1 O 0.2309(2) 0.3450(3) 0.06867(16) 0.1042(13) Uani 1 1 d . . .
O2 O 0.09760(18) 0.1779(2) -0.15283(15) 0.0665(7) Uani 1 1 d . . .
O3 O 0.49240(16) 0.52080(18) -0.10253(14) 0.0550(6) Uani 1 1 d . . .
O4 O 0.35477(17) 0.35847(18) -0.32620(13) 0.0555(6) Uani 1 1 d . . .
O5 O 0.0765(2) 0.2382(2) 0.60376(19) 0.0833(9) Uani 1 1 d . . .
O6 O -0.2049(2) 0.1598(2) 0.46992(17) 0.0711(8) Uani 1 1 d . . .
O7 O -0.19522(19) 0.2861(2) 0.24226(19) 0.0761(8) Uani 1 1 d . . .
O8 O -0.2251(2) 0.4275(3) 0.19053(18) 0.0832(9) Uani 1 1 d . . .
O9 O -0.33218(19) 0.3305(3) 0.20075(18) 0.0996(12) Uani 1 1 d . . .
O10 O 0.0493(2) 0.5118(2) 0.28041(18) 0.0865(9) Uani 1 1 d . . .
O11 O 0.0573(3) 0.6580(3) 0.23689(18) 0.1000(12) Uani 1 1 d . . .
O12 O -0.0639(2) 0.5725(2) 0.19945(19) 0.0833(9) Uani 1 1 d . . .
N1 N -0.0551(2) 0.3679(2) 0.11468(16) 0.0560(8) Uani 1 1 d . . .
N2 N 0.14721(19) 0.2546(2) -0.03271(16) 0.0551(8) Uani 1 1 d . . .
N3 N 0.43791(17) 0.44888(19) -0.22400(15) 0.0393(6) Uani 1 1 d . . .
N4 N 0.48550(17) 0.7659(2) -0.29517(15) 0.0443(6) Uani 1 1 d . . .
N5 N -0.10113(19) 0.4414(2) 0.36423(15) 0.0466(7) Uani 1 1 d . . .
N6 N -0.0716(2) 0.2238(2) 0.53720(16) 0.0543(8) Uani 1 1 d . . .
N7 N -0.2533(2) 0.3476(3) 0.21071(19) 0.0657(9) Uani 1 1 d . . .
N8 N 0.0132(3) 0.5823(3) 0.23780(18) 0.0638(9) Uani 1 1 d . . .
C1 C 0.0060(2) 0.3059(3) 0.0984(2) 0.0520(9) Uani 1 1 d . . .
H1A H 0.0436 0.2737 0.1402 0.062 Uiso 1 1 calc R . .
C2 C 0.0159(2) 0.2873(3) 0.02279(19) 0.0504(8) Uani 1 1 d . . .
C3 C -0.0392(3) 0.3372(3) -0.0381(2) 0.0698(12) Uani 1 1 d . . .
H3A H -0.0343 0.3273 -0.0899 0.084 Uiso 1 1 calc R . .
C4 C -0.1012(3) 0.4011(4) -0.0224(2) 0.0791(13) Uani 1 1 d . . .
H4B H -0.1385 0.4355 -0.0632 0.095 Uiso 1 1 calc R . .
C5 C -0.1078(3) 0.4141(3) 0.0543(2) 0.0675(11) Uani 1 1 d . . .
H5A H -0.1508 0.4570 0.0645 0.081 Uiso 1 1 calc R . .
C6 C 0.0843(3) 0.2132(3) 0.0100(2) 0.0584(10) Uani 1 1 d . . .
H6A H 0.1171 0.1891 0.0609 0.070 Uiso 1 1 calc R . .
H6B H 0.0538 0.1579 -0.0194 0.070 Uiso 1 1 calc R . .
C7 C 0.2163(3) 0.3162(3) 0.0015(2) 0.0612(10) Uani 1 1 d . . .
C8 C 0.2658(2) 0.3392(3) -0.06048(18) 0.0448(8) Uani 1 1 d . . .
C9 C 0.3389(2) 0.3987(3) -0.05653(18) 0.0477(8) Uani 1 1 d . . .
H9A H 0.3671 0.4313 -0.0106 0.057 Uiso 1 1 calc R . .
C10 C 0.3672(2) 0.4062(2) -0.12641(17) 0.0387(7) Uani 1 1 d . . .
C11 C 0.3259(2) 0.3557(2) -0.19421(17) 0.0374(7) Uani 1 1 d . . .
C12 C 0.2531(2) 0.2953(2) -0.19768(18) 0.0413(7) Uani 1 1 d . . .
H12A H 0.2252 0.2618 -0.2432 0.050 Uiso 1 1 calc R . .
C13 C 0.2250(2) 0.2888(2) -0.12805(18) 0.0412(7) Uani 1 1 d . . .
C14 C 0.1481(2) 0.2322(3) -0.1110(2) 0.0488(8) Uani 1 1 d . . .
C15 C 0.4404(2) 0.4668(2) -0.14459(18) 0.0413(7) Uani 1 1 d . . .
C16 C 0.3715(2) 0.3841(2) -0.25817(18) 0.0409(7) Uani 1 1 d . . .
C17 C 0.5003(2) 0.4930(2) -0.2652(2) 0.0450(8) Uani 1 1 d . . .
H17A H 0.5080 0.4497 -0.3074 0.054 Uiso 1 1 calc R . .
H17B H 0.5579 0.5007 -0.2288 0.054 Uiso 1 1 calc R . .
C18 C 0.4678(2) 0.5917(2) -0.29923(18) 0.0395(7) Uani 1 1 d . . .
C19 C 0.3907(2) 0.6017(3) -0.35726(19) 0.0501(8) Uani 1 1 d . . .
H19A H 0.3586 0.5464 -0.3786 0.060 Uiso 1 1 calc R . .
C20 C 0.3616(2) 0.6936(3) -0.3834(2) 0.0574(9) Uani 1 1 d . . .
H20A H 0.3098 0.7015 -0.4226 0.069 Uiso 1 1 calc R . .
C21 C 0.4100(2) 0.7734(3) -0.3508(2) 0.0524(9) Uani 1 1 d . . .
H21A H 0.3896 0.8357 -0.3681 0.063 Uiso 1 1 calc R . .
C22 C 0.5126(2) 0.6757(2) -0.27062(18) 0.0419(7) Uani 1 1 d . . .
H22A H 0.5651 0.6696 -0.2318 0.050 Uiso 1 1 calc R . .
C23 C -0.0937(2) 0.3753(2) 0.42213(19) 0.0506(9) Uani 1 1 d . . .
H23A H -0.0729 0.3130 0.4136 0.061 Uiso 1 1 calc R . .
C24 C -0.1145(2) 0.3932(2) 0.49341(18) 0.0452(8) Uani 1 1 d . . .
C25 C -0.1462(3) 0.4853(3) 0.5048(2) 0.0574(9) Uani 1 1 d . . .
H25A H -0.1618 0.5007 0.5519 0.069 Uiso 1 1 calc R . .
C26 C -0.1544(3) 0.5540(3) 0.4459(2) 0.0642(11) Uani 1 1 d . . .
H26A H -0.1758 0.6165 0.4528 0.077 Uiso 1 1 calc R . .
C27 C -0.1310(2) 0.5301(3) 0.3770(2) 0.0548(9) Uani 1 1 d . . .
H27A H -0.1361 0.5775 0.3378 0.066 Uiso 1 1 calc R . .
C28 C -0.1037(3) 0.3179(3) 0.5581(2) 0.0664(11) Uani 1 1 d . . .
H28A H -0.0622 0.3430 0.6045 0.080 Uiso 1 1 calc R . .
H28B H -0.1607 0.3084 0.5717 0.080 Uiso 1 1 calc R . .
C29 C 0.0160(3) 0.1919(3) 0.5638(2) 0.0575(10) Uani 1 1 d . . .
C30 C 0.0181(2) 0.0894(2) 0.53359(19) 0.0490(8) Uani 1 1 d . . .
C31 C 0.0884(2) 0.0250(3) 0.5422(2) 0.0533(9) Uani 1 1 d . . .
H31A H 0.1458 0.0411 0.5697 0.064 Uiso 1 1 calc R . .
C32 C -0.0672(2) 0.0657(2) 0.49315(19) 0.0480(8) Uani 1 1 d . . .
C33 C -0.1261(3) 0.1517(3) 0.4964(2) 0.0531(9) Uani 1 1 d . . .
O13 O 0.2361(5) 0.5758(6) 0.3264(4) 0.126(2) Uani 0.60 1 d PDU A 1
H14A H 0.1897 0.5496 0.3312 0.189 Uiso 0.60 1 calc PR A 1
C35 C 0.2486(12) 0.4362(9) 0.2494(10) 0.158(7) Uani 0.60 1 d PDU A 1
H20B H 0.2585 0.4176 0.1989 0.237 Uiso 0.60 1 calc PR A 1
H20C H 0.1896 0.4169 0.2527 0.237 Uiso 0.60 1 calc PR A 1
H20D H 0.2916 0.4041 0.2904 0.237 Uiso 0.60 1 calc PR A 1
C34 C 0.2579(8) 0.5424(10) 0.2589(8) 0.162(5) Uani 0.60 1 d PDU A 1
H10A H 0.3190 0.5607 0.2600 0.195 Uiso 0.60 1 calc PR A 1
H10B H 0.2198 0.5743 0.2137 0.195 Uiso 0.60 1 calc PR A 1
O13' O 0.2387(16) 0.481(2) 0.3259(15) 0.300 Uiso 0.40 1 d PD B 2
H13' H 0.2424 0.4564 0.3695 0.450 Uiso 0.40 1 calc PR B 2
C34' C 0.2845(13) 0.4334(13) 0.2890(8) 0.123(7) Uani 0.40 1 d PDU B 2
H34A H 0.2707 0.3638 0.2867 0.147 Uiso 0.40 1 calc PR B 2
H34B H 0.3480 0.4435 0.3087 0.147 Uiso 0.40 1 calc PR B 2
C35' C 0.2460(10) 0.4878(13) 0.2088(7) 0.096(4) Uani 0.40 1 d PDU B 2
H35A H 0.2662 0.4554 0.1671 0.145 Uiso 0.40 1 calc PR B 2
H35B H 0.2664 0.5547 0.2128 0.145 Uiso 0.40 1 calc PR B 2
H35C H 0.1821 0.4867 0.1976 0.145 Uiso 0.40 1 calc PR B 2
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
_geom_angle_publ_flag
N4 Cd1 N1 93.23(10) 4_655 . ?
N4 Cd1 N5 92.28(9) 4_655 . ?
N1 Cd1 N5 174.15(10) . . ?
N4 Cd1 O8 135.26(11) 4_655 . ?
N1 Cd1 O8 89.29(11) . . ?
N5 Cd1 O8 85.41(10) . . ?
N4 Cd1 O10 92.96(11) 4_655 . ?
N1 Cd1 O10 97.88(11) . . ?
N5 Cd1 O10 83.79(11) . . ?
O8 Cd1 O10 130.91(12) . . ?
N4 Cd1 O7 82.95(10) 4_655 . ?
N1 Cd1 O7 97.99(11) . . ?
N5 Cd1 O7 80.73(10) . . ?
O8 Cd1 O7 52.53(11) . . ?
O10 Cd1 O7 163.81(11) . . ?
N4 Cd1 O12 143.42(11) 4_655 . ?
N1 Cd1 O12 82.49(11) . . ?
N5 Cd1 O12 94.23(10) . . ?
O8 Cd1 O12 81.19(12) . . ?
O10 Cd1 O12 52.22(11) . . ?
O7 Cd1 O12 133.62(11) . . ?
N7 O7 Cd1 93.1(2) . . ?
N7 O8 Cd1 97.8(2) . . ?
N8 O10 Cd1 96.4(2) . . ?
N8 O12 Cd1 92.7(2) . . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Cd1 118.9(3) . . ?
C1 N1 Cd1 123.6(2) . . ?
C7 N2 C14 112.0(3) . . ?
C7 N2 C6 123.4(3) . . ?
C14 N2 C6 124.5(3) . . ?
C16 N3 C15 112.9(2) . . ?
C16 N3 C17 124.1(3) . . ?
C15 N3 C17 123.0(3) . . ?
C21 N4 C22 117.3(3) . . ?
C21 N4 Cd1 123.6(2) . 4_665 ?
C22 N4 Cd1 119.1(2) . 4_665 ?
C27 N5 C23 117.3(3) . . ?
C27 N5 Cd1 121.2(2) . . ?
C23 N5 Cd1 121.4(2) . . ?
C33 N6 C29 112.2(3) . . ?
C33 N6 C28 123.9(3) . . ?
C29 N6 C28 123.5(3) . . ?
O9 N7 O8 121.9(4) . . ?
O9 N7 O7 121.8(5) . . ?
O8 N7 O7 116.4(3) . . ?
O12 N8 O11 123.3(4) . . ?
O12 N8 O10 118.6(3) . . ?
O11 N8 O10 118.1(4) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C6 123.0(3) . . ?
C1 C2 C6 119.7(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C2 112.5(3) . . ?
N2 C6 H6A 109.1 . . ?
C2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 124.9(3) . . ?
O1 C7 C8 128.4(4) . . ?
N2 C7 C8 106.7(3) . . ?
C9 C8 C13 122.8(3) . . ?
C9 C8 C7 129.5(3) . . ?
C13 C8 C7 107.7(3) . . ?
C8 C9 C10 114.7(3) . . ?
C8 C9 H9A 122.7 . . ?
C10 C9 H9A 122.7 . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 C15 108.4(3) . . ?
C9 C10 C15 129.3(3) . . ?
C12 C11 C10 122.8(3) . . ?
C12 C11 C16 129.5(3) . . ?
C10 C11 C16 107.6(3) . . ?
C11 C12 C13 114.5(3) . . ?
C11 C12 H12A 122.8 . . ?
C13 C12 H12A 122.8 . . ?
C12 C13 C8 122.9(3) . . ?
C12 C13 C14 128.9(3) . . ?
C8 C13 C14 108.2(3) . . ?
O2 C14 N2 125.4(3) . . ?
O2 C14 C13 129.3(3) . . ?
N2 C14 C13 105.4(3) . . ?
O3 C15 N3 125.0(3) . . ?
O3 C15 C10 129.8(3) . . ?
N3 C15 C10 105.2(3) . . ?
O4 C16 N3 125.5(3) . . ?
O4 C16 C11 128.7(3) . . ?
N3 C16 C11 105.8(3) . . ?
N3 C17 C18 111.3(2) . . ?
N3 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C22 C18 C19 117.5(3) . . ?
C22 C18 C17 120.5(3) . . ?
C19 C18 C17 121.9(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
N4 C21 C20 122.9(3) . . ?
N4 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
N4 C22 C18 123.9(3) . . ?
N4 C22 H22A 118.1 . . ?
C18 C22 H22A 118.1 . . ?
N5 C23 C24 124.4(3) . . ?
N5 C23 H23A 117.8 . . ?
C24 C23 H23A 117.8 . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C28 123.2(3) . . ?
C25 C24 C28 119.7(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
N5 C27 C26 122.3(3) . . ?
N5 C27 H27A 118.9 . . ?
C26 C27 H27A 118.9 . . ?
N6 C28 C24 113.6(3) . . ?
N6 C28 H28A 108.8 . . ?
C24 C28 H28A 108.8 . . ?
N6 C28 H28B 108.8 . . ?
C24 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O5 C29 N6 126.3(4) . . ?
O5 C29 C30 127.9(4) . . ?
N6 C29 C30 105.8(3) . . ?
C31 C30 C32 122.8(3) . . ?
C31 C30 C29 129.6(4) . . ?
C32 C30 C29 107.6(3) . . ?
C30 C31 C32 114.9(3) . 3_556 ?
C30 C31 H31A 122.5 . . ?
C32 C31 H31A 122.5 3_556 . ?
C30 C32 C31 122.3(3) . 3_556 ?
C30 C32 C33 108.3(3) . . ?
C31 C32 C33 129.3(3) 3_556 . ?
O6 C33 N6 125.1(4) . . ?
O6 C33 C32 129.0(4) . . ?
N6 C33 C32 106.0(3) . . ?
C34 O13 H14A 109.5 . . ?
C34 C35 H20B 109.5 . . ?
C34 C35 H20C 109.5 . . ?
H20B C35 H20C 109.5 . . ?
C34 C35 H20D 109.5 . . ?
H20B C35 H20D 109.5 . . ?
H20C C35 H20D 109.5 . . ?
O13 C34 C35 112.9(12) . . ?
O13 C34 H10A 109.0 . . ?
C35 C34 H10A 109.0 . . ?
O13 C34 H10B 109.0 . . ?
C35 C34 H10B 109.0 . . ?
H10A C34 H10B 107.8 . . ?
C34' O13' H13' 109.5 . . ?
O13' C34' C35' 93.9(19) . . ?
O13' C34' H34A 112.9 . . ?
C35' C34' H34A 112.9 . . ?
O13' C34' H34B 112.9 . . ?
C35' C34' H34B 112.9 . . ?
H34A C34' H34B 110.4 . . ?
C34' C35' H35A 109.5 . . ?
C34' C35' H35B 109.5 . . ?
H35A C35' H35B 109.5 . . ?
C34' C35' H35C 109.5 . . ?
H35A C35' H35C 109.5 . . ?
H35B C35' H35C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.318(3) 4_655 ?
Cd1 N1 2.327(3) . ?
Cd1 N5 2.344(3) . ?
Cd1 O8 2.358(3) . ?
Cd1 O10 2.383(3) . ?
Cd1 O7 2.453(3) . ?
Cd1 O12 2.478(3) . ?
O1 C7 1.204(4) . ?
O2 C14 1.192(4) . ?
O3 C15 1.203(4) . ?
O4 C16 1.204(4) . ?
O5 C29 1.205(4) . ?
O6 C33 1.200(4) . ?
O7 N7 1.255(4) . ?
O8 N7 1.252(5) . ?
O9 N7 1.210(4) . ?
O10 N8 1.262(4) . ?
O11 N8 1.236(4) . ?
O12 N8 1.229(4) . ?
N1 C5 1.329(5) . ?
N1 C1 1.341(4) . ?
N2 C7 1.378(5) . ?
N2 C14 1.399(4) . ?
N2 C6 1.463(4) . ?
N3 C16 1.378(4) . ?
N3 C15 1.395(4) . ?
N3 C17 1.455(4) . ?
N4 C21 1.335(4) . ?
N4 C22 1.336(4) . ?
N4 Cd1 2.318(3) 4_665 ?
N5 C27 1.329(4) . ?
N5 C23 1.335(4) . ?
N6 C33 1.378(5) . ?
N6 C29 1.392(5) . ?
N6 C28 1.449(4) . ?
C1 C2 1.383(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(5) . ?
C2 C6 1.511(5) . ?
C3 C4 1.365(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.490(5) . ?
C8 C9 1.377(5) . ?
C8 C13 1.382(4) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(4) . ?
C10 C15 1.489(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.496(4) . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(4) . ?
C17 C18 1.507(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C22 1.369(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.371(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.372(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.376(5) . ?
C24 C28 1.503(5) . ?
C25 C26 1.371(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.369(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.494(5) . ?
C30 C31 1.375(5) . ?
C30 C32 1.379(5) . ?
C31 C32 1.385(5) 3_556 ?
C31 H31A 0.9300 . ?
C32 C31 1.385(5) 3_556 ?
C32 C33 1.489(5) . ?
O13 C34 1.370(9) . ?
O13 H14A 0.8200 . ?
C35 C34 1.459(9) . ?
C35 H20B 0.9600 . ?
C35 H20C 0.9600 . ?
C35 H20D 0.9600 . ?
C34 H10A 0.9700 . ?
C34 H10B 0.9700 . ?
O13' C34' 1.242(18) . ?
O13' H13' 0.8200 . ?
C34' C35' 1.571(16) . ?
C34' H34A 0.9700 . ?
C34' H34B 0.9700 . ?
C35' H35A 0.9600 . ?
C35' H35B 0.9600 . ?
C35' H35C 0.9600 . ?
