#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019323.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_7019323
loop_
_publ_author_name
'Smythe, Nathan C.'
'Butler, Derek P.'
'Moore, Curtis E.'
'McGowan, William R.'
'Rheingold, Arnold L.'
'Beauvais, Laurance G.'
_publ_section_title
;
 A heterobimetallic metal-organic framework with tunable reactive metal
 sites: synthesis, characterization, and reactivity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7855
_journal_page_last               7858
_journal_paper_doi               10.1039/c2dt30184a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C48 H26.41 Cd1.07 N4 O9,3(C5 H11 N1 O1), (H2 O1), (C5, H11, N1)'
_chemical_formula_sum            'C57 H53.32 Cd1.08 N6 O12'
_chemical_formula_weight         1135.33
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-21
_audit_creation_method
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.797(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.170(3)
_cell_length_b                   9.3856(17)
_cell_length_c                   36.028(6)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.38
_cell_volume                     5781.0(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            110880
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         13.974
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         14359
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.481
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1434
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3502
_refine_ls_wR_factor_ref         0.3645
_reflns_number_gt                10447
_reflns_number_total             14359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30184a.txt
_cod_data_source_block           structure_1new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5781.0(17)
_cod_database_code               7019323
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.56449(3) 1.34695(4) 0.219673(13) 0.03426(19) Uani 1 1 d . . .
Cd2 Cd 0.0329(5) 0.7756(12) -0.0210(3) 0.066(4) Uani 0.070(3) 1 d PU A 1
O9 O 0.5234(3) 1.5492(6) 0.23822(17) 0.0637(14) Uani 1 1 d U . .
O101 O 0.6875(3) 1.3677(5) 0.27536(15) 0.0436(11) Uani 1 1 d . . .
O102 O 0.6033(2) 1.2055(6) 0.27591(14) 0.0501(12) Uani 1 1 d . . .
O201 O -0.3421(4) 0.8117(8) 0.1229(2) 0.0762(17) Uani 1 1 d U . .
O202 O -0.2377(5) 0.8032(9) 0.1752(2) 0.096(3) Uani 1 1 d . . .
O301 O 0.4535(3) 1.3715(5) 0.15627(13) 0.0424(10) Uani 1 1 d . . .
O302 O 0.4529(3) 1.2105(6) 0.19934(12) 0.0488(12) Uani 1 1 d . . .
O401 O 0.6360(3) 1.4461(5) 0.18276(13) 0.0392(9) Uani 1 1 d . . .
O402 O 0.6302(3) 1.2149(5) 0.18621(14) 0.0451(11) Uani 1 1 d . . .
N1 N -0.0666(3) 0.6601(5) -0.02038(14) 0.0319(10) Uani 1 1 d . . .
H1 H -0.0269 0.7113 -0.0216 0.038 Uiso 0.64(8) 1 calc PR A 2
N2 N 0.0457(3) 0.8499(5) 0.03446(15) 0.0339(11) Uani 1 1 d . . .
H2 H 0.0474 0.7946 0.0150 0.041 Uiso 0.64(8) 1 calc PR A 2
N3 N 0.1459(3) 0.8342(5) -0.01367(16) 0.0366(11) Uani 1 1 d . . .
H3 H 0.0963 0.8139 -0.0182 0.044 Uiso 0.50 1 calc PR A 2
N4 N 0.0320(3) 0.6526(5) -0.07003(16) 0.0350(11) Uani 1 1 d . . .
H4 H 0.0398 0.6798 -0.0456 0.042 Uiso 0.64(8) 1 calc PR A 2
C1 C -0.0953(3) 0.5355(7) -0.08402(17) 0.0357(12) Uani 1 1 d . . .
C2 C -0.1068(3) 0.5620(7) -0.04770(17) 0.0348(12) Uani 1 1 d . A .
C3 C -0.1640(3) 0.4961(7) -0.03459(19) 0.0415(15) Uani 1 1 d . . .
H3A H -0.1989 0.4220 -0.0475 0.050 Uiso 1 1 calc R A .
C4 C -0.1591(3) 0.5617(8) 0.00102(17) 0.0422(15) Uani 1 1 d . A .
H4A H -0.1903 0.5415 0.0169 0.051 Uiso 1 1 calc R . .
C5 C -0.0974(4) 0.6662(6) 0.00908(18) 0.0366(13) Uani 1 1 d . A .
C6 C -0.0776(3) 0.7645(6) 0.04051(15) 0.0301(11) Uani 1 1 d . . .
C7 C -0.0130(3) 0.8527(7) 0.05029(19) 0.0388(14) Uani 1 1 d . A .
C8 C 0.0056(3) 0.9684(8) 0.07959(17) 0.0411(14) Uani 1 1 d . . .
H8 H -0.0264 0.9998 0.0940 0.049 Uiso 1 1 calc R A .
C9 C 0.0765(4) 1.0223(7) 0.08238(17) 0.0374(13) Uani 1 1 d . A .
H9 H 0.1043 1.0953 0.0998 0.045 Uiso 1 1 calc R . .
C10 C 0.1013(3) 0.9476(6) 0.05395(16) 0.0334(12) Uani 1 1 d . A .
C11 C 0.1734(3) 0.9651(6) 0.04810(16) 0.0299(11) Uani 1 1 d . . .
C12 C 0.1943(3) 0.9052(6) 0.01812(18) 0.0346(12) Uani 1 1 d . A .
C13 C 0.2727(4) 0.9100(8) 0.0150(2) 0.0491(16) Uani 1 1 d . . .
H13 H 0.3180 0.9521 0.0333 0.059 Uiso 1 1 calc R A .
C14 C 0.2682(4) 0.8440(7) -0.0185(3) 0.0519(19) Uani 1 1 d . A .
H14 H 0.3100 0.8287 -0.0283 0.062 Uiso 1 1 calc R . .
C15 C 0.1881(4) 0.8004(8) -0.0371(2) 0.0459(15) Uani 1 1 d . A .
C16 C 0.1580(4) 0.7227(7) -0.0741(2) 0.0417(15) Uani 1 1 d . . .
C17 C 0.0823(4) 0.6708(8) -0.0898(2) 0.0469(16) Uani 1 1 d . A .
C18 C 0.0463(5) 0.6208(9) -0.1294(2) 0.058(2) Uani 1 1 d . . .
H18 H 0.0683 0.6237 -0.1498 0.070 Uiso 1 1 calc R A .
C19 C -0.0247(4) 0.5686(8) -0.13226(19) 0.0465(16) Uani 1 1 d . A .
H19 H -0.0622 0.5287 -0.1551 0.056 Uiso 1 1 calc R . .
C20 C -0.0329(3) 0.5849(6) -0.09423(17) 0.0346(12) Uani 1 1 d . A .
C100 C -0.1568(3) 0.4505(7) -0.11447(16) 0.0348(12) Uani 1 1 d . A .
C101 C -0.1384(3) 0.3288(6) -0.1302(2) 0.0358(13) Uani 1 1 d . . .
H101 H -0.0872 0.2903 -0.1195 0.043 Uiso 1 1 calc R A .
C102 C -0.1939(3) 0.2597(6) -0.16202(17) 0.0307(11) Uani 1 1 d . A .
H102 H -0.1797 0.1783 -0.1737 0.037 Uiso 1 1 calc R . .
C103 C -0.2706(3) 0.3120(7) -0.17635(17) 0.0337(12) Uani 1 1 d . . .
C104 C -0.2902(4) 0.4299(8) -0.15888(19) 0.0453(15) Uani 1 1 d . A .
H104 H -0.3425 0.4642 -0.1679 0.054 Uiso 1 1 calc R . .
C105 C -0.2339(4) 0.4989(8) -0.1281(2) 0.0504(18) Uani 1 1 d . . .
H105 H -0.2480 0.5799 -0.1162 0.061 Uiso 1 1 calc R A .
C106 C 0.6702(3) 1.2580(6) 0.28928(17) 0.0332(12) Uani 1 1 d . . .
C200 C -0.1283(3) 0.7718(7) 0.06561(17) 0.0353(12) Uani 1 1 d D A .
C201 C -0.2086(4) 0.7938(9) 0.04965(19) 0.0498(17) Uani 1 1 d . . .
H201 H -0.2323 0.8050 0.0219 0.060 Uiso 1 1 calc R A .
C202 C -0.2545(4) 0.7996(10) 0.0733(2) 0.058(2) Uani 1 1 d . A .
H202 H -0.3096 0.8087 0.0613 0.070 Uiso 1 1 calc R . .
C203 C -0.2237(5) 0.7928(7) 0.1122(2) 0.0511(19) Uani 1 1 d D . .
C204 C -0.1422(4) 0.7707(9) 0.1294(2) 0.0545(19) Uani 1 1 d . A .
H204 H -0.1191 0.7641 0.1573 0.065 Uiso 1 1 calc R . .
C205 C -0.0962(4) 0.7589(9) 0.10632(19) 0.055(2) Uani 1 1 d D . .
H205 H -0.0417 0.7416 0.1183 0.066 Uiso 1 1 calc R A .
C206 C -0.2724(6) 0.8016(8) 0.1391(3) 0.062(2) Uani 1 1 d D A .
C300 C 0.2347(3) 1.0501(6) 0.07889(16) 0.0337(12) Uani 1 1 d D A .
C301 C 0.2614(4) 1.0099(8) 0.11797(19) 0.0512(18) Uani 1 1 d . . .
H301 H 0.2363 0.9326 0.1259 0.061 Uiso 1 1 calc R A .
C302 C 0.3227(4) 1.0769(8) 0.14598(18) 0.0481(17) Uani 1 1 d . A .
H302 H 0.3404 1.0438 0.1725 0.058 Uiso 1 1 calc R . .
C303 C 0.3583(3) 1.1914(6) 0.13560(15) 0.0300(11) Uani 1 1 d . . .
C304 C 0.3284(4) 1.2377(6) 0.09710(16) 0.0335(12) Uani 1 1 d . A .
H304 H 0.3499 1.3209 0.0898 0.040 Uiso 1 1 calc R . .
C305 C 0.2692(4) 1.1687(6) 0.06916(16) 0.0349(13) Uani 1 1 d D . .
H305 H 0.2515 1.2026 0.0427 0.042 Uiso 1 1 calc R A .
C306 C 0.4244(3) 1.2624(6) 0.16558(16) 0.0335(12) Uani 1 1 d . A .
C400 C 0.2092(4) 0.7111(6) -0.0985(2) 0.0397(14) Uani 1 1 d . A .
C401 C 0.2346(5) 0.8325(6) -0.1138(2) 0.0477(18) Uani 1 1 d . . .
H401 H 0.2195 0.9240 -0.1076 0.057 Uiso 1 1 calc R A .
C402 C 0.2797(4) 0.8231(6) -0.1369(2) 0.0470(17) Uani 1 1 d . A .
H402 H 0.2974 0.9068 -0.1462 0.056 Uiso 1 1 calc R . .
C403 C 0.2997(4) 0.6899(6) -0.14692(19) 0.0375(13) Uani 1 1 d . . .
C404 C 0.2725(5) 0.5678(7) -0.1340(3) 0.063(2) Uani 1 1 d . A .
H404 H 0.2844 0.4765 -0.1419 0.076 Uiso 1 1 calc R . .
C405 C 0.2273(5) 0.5796(7) -0.1094(3) 0.057(2) Uani 1 1 d . . .
H405 H 0.2093 0.4962 -0.1003 0.068 Uiso 1 1 calc R A .
C406 C 0.6526(3) 1.3237(6) 0.17366(17) 0.0313(12) 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'
Cd Cd -0.8075 1.2024 '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'
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_3
O9 Cd1 O101 89.56(18) .
O9 Cd1 O102 105.0(2) .
O9 Cd1 O301 86.95(18) .
O9 Cd1 O302 102.8(2) .
O9 Cd1 O401 98.0(2) .
O9 Cd1 O402 153.6(2) .
O101 Cd1 O301 166.35(17) .
O102 Cd1 O101 53.77(16) .
O102 Cd1 O301 139.83(15) .
O102 Cd1 O401 131.20(16) .
O302 Cd1 O101 139.97(16) .
O302 Cd1 O102 86.20(15) .
O302 Cd1 O301 53.64(15) .
O302 Cd1 O401 129.74(16) .
O302 Cd1 O402 95.19(19) .
O401 Cd1 O101 84.59(17) .
O401 Cd1 O301 82.84(16) .
O402 Cd1 O101 88.89(18) .
O402 Cd1 O102 95.18(19) .
O402 Cd1 O301 88.40(17) .
O402 Cd1 O401 55.64(16) .
N2 Cd2 N1 88.8(4) .
N2 Cd2 N4 165.5(7) .
N3 Cd2 N1 163.0(7) .
N3 Cd2 N2 90.3(4) .
N3 Cd2 N4 88.8(4) .
N4 Cd2 N1 88.0(4) .
C106 O101 Cd1 88.8(3) .
C106 O102 Cd1 94.5(4) .
C306 O301 Cd1 87.9(3) .
C306 O302 Cd1 97.1(4) .
C406 O401 Cd1 90.7(3) .
C406 O402 Cd1 92.3(4) .
Cd2 N1 H1 3.2 .
C2 N1 Cd2 126.0(5) .
C2 N1 H1 125.4 .
C5 N1 Cd2 124.6(5) .
C5 N1 H1 125.4 .
C5 N1 C2 109.3(5) .
Cd2 N2 H2 18.1 .
C7 N2 Cd2 124.4(5) .
C7 N2 H2 125.8 .
C10 N2 Cd2 123.2(5) .
C10 N2 H2 125.8 .
C10 N2 C7 108.4(5) .
Cd2 N3 H3 4.3 .
C12 N3 Cd2 125.0(5) .
C12 N3 H3 126.3 .
C15 N3 Cd2 127.5(5) .
C15 N3 H3 126.3 .
C15 N3 C12 107.3(5) .
Cd2 N4 H4 18.1 .
C17 N4 Cd2 124.1(5) .
C17 N4 H4 125.8 .
C17 N4 C20 108.4(5) .
C20 N4 Cd2 123.5(5) .
C20 N4 H4 125.8 .
C2 C1 C100 117.6(5) .
C20 C1 C2 125.2(5) .
C20 C1 C100 117.2(5) .
N1 C2 C1 125.1(5) .
N1 C2 C3 109.1(5) .
C1 C2 C3 125.7(6) .
C2 C3 H3A 126.7 .
C4 C3 C2 106.6(6) .
C4 C3 H3A 126.7 .
C3 C4 H4A 126.6 .
C3 C4 C5 106.8(5) .
C5 C4 H4A 126.6 .
N1 C5 C4 108.2(5) .
N1 C5 C6 126.5(6) .
C6 C5 C4 125.1(6) .
C5 C6 C200 118.3(5) .
C7 C6 C5 124.1(5) .
C7 C6 C200 117.6(5) .
N2 C7 C6 126.7(6) .
N2 C7 C8 106.9(5) .
C6 C7 C8 126.4(6) .
C7 C8 H8 126.0 .
C9 C8 C7 108.1(5) .
C9 C8 H8 126.0 .
C8 C9 H9 126.7 .
C8 C9 C10 106.5(5) .
C10 C9 H9 126.7 .
N2 C10 C9 109.8(5) .
N2 C10 C11 124.4(5) .
C11 C10 C9 125.7(6) .
C10 C11 C300 116.5(5) .
C12 C11 C10 126.0(5) .
C12 C11 C300 117.4(5) .
N3 C12 C11 126.0(5) .
N3 C12 C13 108.5(5) .
C11 C12 C13 125.4(6) .
C12 C13 H13 126.5 .
C14 C13 C12 107.0(6) .
C14 C13 H13 126.5 .
C13 C14 H14 126.5 .
C13 C14 C15 107.1(6) .
C15 C14 H14 126.5 .
N3 C15 C14 109.9(6) .
N3 C15 C16 124.8(6) .
C14 C15 C16 125.1(6) .
C15 C16 C400 117.6(6) .
C17 C16 C15 124.4(6) .
C17 C16 C400 117.7(6) .
N4 C17 C16 125.7(7) .
N4 C17 C18 108.8(6) .
C16 C17 C18 125.4(7) .
C17 C18 H18 126.3 .
C19 C18 C17 107.4(6) .
C19 C18 H18 126.3 .
C18 C19 H19 126.5 .
C18 C19 C20 107.0(6) .
C20 C19 H19 126.5 .
N4 C20 C1 126.5(5) .
N4 C20 C19 108.2(5) .
C1 C20 C19 125.2(5) .
C101 C100 C1 121.5(5) .
C101 C100 C105 118.9(6) .
C105 C100 C1 119.6(6) .
C100 C101 H101 119.4 .
C100 C101 C102 121.1(5) .
C102 C101 H101 119.4 .
C101 C102 H102 120.3 .
C103 C102 C101 119.3(6) .
C103 C102 H102 120.3 .
C102 C103 C106 120.0(6) 4_475
C104 C103 C102 119.4(6) .
C104 C103 C106 120.6(5) 4_475
C103 C104 H104 119.8 .
C103 C104 C105 120.3(5) .
C105 C104 H104 119.8 .
C100 C105 H105 119.6 .
C104 C105 C100 120.7(6) .
C104 C105 H105 119.6 .
O101 C106 O102 121.6(6) .
O101 C106 C103 119.6(5) 4_676
O102 C106 C103 118.8(5) 4_676
C201 C200 C6 122.1(5) .
C205 C200 C6 120.7(6) .
C205 C200 C201 117.2(6) .
C200 C201 H201 119.3 .
C202 C201 C200 121.3(6) .
C202 C201 H201 119.3 .
C201 C202 H202 119.2 .
C203 C202 C201 121.6(7) .
C203 C202 H202 119.2 .
C202 C203 C204 118.4(6) .
C202 C203 C206 123.0(8) .
C204 C203 C206 118.6(8) .
C203 C204 H204 119.6 .
C205 C204 C203 120.7(7) .
C205 C204 H204 119.6 .
C200 C205 H205 119.7 .
C204 C205 C200 120.7(7) .
C204 C205 H205 119.7 .
O201 C206 O202 125.8(8) .
O201 C206 C203 116.0(9) .
O202 C206 C203 118.1(9) .
C301 C300 C11 121.6(5) .
C301 C300 C305 116.6(5) .
C305 C300 C11 121.7(5) .
C300 C301 H301 118.6 .
C302 C301 C300 122.7(6) .
C302 C301 H301 118.6 .
C301 C302 H302 120.1 .
C303 C302 C301 119.9(5) .
C303 C302 H302 120.1 .
C302 C303 C304 117.5(5) .
C302 C303 C306 119.8(5) .
C304 C303 C306 122.7(5) .
C303 C304 H304 118.7 .
C305 C304 C303 122.5(5) .
C305 C304 H304 118.7 .
C300 C305 H305 119.7 .
C304 C305 C300 120.5(5) .
C304 C305 H305 119.7 .
O301 C306 C303 119.2(5) .
O302 C306 O301 120.5(6) .
O302 C306 C303 120.2(5) .
C401 C400 C16 121.7(5) .
C405 C400 C16 119.6(5) .
C405 C400 C401 118.5(6) .
C400 C401 H401 118.9 .
C402 C401 C400 122.2(5) .
C402 C401 H401 118.9 .
C401 C402 H402 120.5 .
C401 C402 C403 119.0(6) .
C403 C402 H402 120.5 .
C402 C403 C404 120.3(6) .
C402 C403 C406 120.1(6) 3_675
C404 C403 C406 119.5(5) 3_675
C403 C404 H404 120.1 .
C403 C404 C405 119.8(6) .
C405 C404 H404 120.1 .
C400 C405 C404 120.1(6) .
C400 C405 H405 120.0 .
C404 C405 H405 120.0 .
O401 C406 C403 119.0(5) 3_675
O402 C406 O401 121.3(5) .
O402 C406 C403 119.7(5) 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.224(5) .
Cd1 O101 2.454(4) .
Cd1 O102 2.323(5) .
Cd1 O301 2.493(4) .
Cd1 O302 2.299(5) .
Cd1 O401 2.344(4) .
Cd1 O402 2.321(5) .
Cd2 N1 2.115(10) .
Cd2 N2 2.055(10) .
Cd2 N3 2.054(10) .
Cd2 N4 2.104(10) .
O101 C106 1.232(7) .
O102 C106 1.247(7) .
O201 C206 1.206(11) .
O202 C206 1.237(12) .
O301 C306 1.250(7) .
O302 C306 1.248(7) .
O401 C406 1.258(7) .
O402 C406 1.239(7) .
N1 H1 0.8800 .
N1 C2 1.365(8) .
N1 C5 1.359(8) .
N2 H2 0.8800 .
N2 C7 1.369(8) .
N2 C10 1.369(8) .
N3 H3 0.8800 .
N3 C12 1.359(8) .
N3 C15 1.357(8) .
N4 H4 0.8800 .
N4 C17 1.348(8) .
N4 C20 1.363(8) .
C1 C2 1.415(8) .
C1 C20 1.385(8) .
C1 C100 1.502(8) .
C2 C3 1.422(8) .
C3 H3A 0.9500 .
C3 C4 1.398(9) .
C4 H4A 0.9500 .
C4 C5 1.442(9) .
C5 C6 1.410(8) .
C6 C7 1.382(9) .
C6 C200 1.494(8) .
C7 C8 1.472(9) .
C8 H8 0.9500 .
C8 C9 1.355(9) .
C9 H9 0.9500 .
C9 C10 1.434(8) .
C10 C11 1.406(8) .
C11 C12 1.380(8) .
C11 C300 1.507(8) .
C12 C13 1.467(8) .
C13 H13 0.9500 .
C13 C14 1.335(10) .
C14 H14 0.9500 .
C14 C15 1.440(10) .
C15 C16 1.453(9) .
C16 C17 1.387(10) .
C16 C400 1.487(8) .
C17 C18 1.429(11) .
C18 H18 0.9500 .
C18 C19 1.351(10) .
C19 H19 0.9500 .
C19 C20 1.436(8) .
C100 C101 1.367(9) .
C100 C105 1.395(8) .
C101 H101 0.9500 .
C101 C102 1.402(8) .
C102 H102 0.9500 .
C102 C103 1.401(7) .
C103 C104 1.378(9) .
C103 C106 1.490(8) 4_475
C104 H104 0.9500 .
C104 C105 1.388(9) .
C105 H105 0.9500 .
C106 C103 1.490(8) 4_676
C200 C201 1.391(9) .
C200 C205 1.388(8) .
C201 H201 0.9500 .
C201 C202 1.381(9) .
C202 H202 0.9500 .
C202 C203 1.324(11) .
C203 C204 1.413(11) .
C203 C206 1.520(9) .
C204 H204 0.9500 .
C204 C205 1.370(10) .
C205 H205 0.9500 .
C300 C301 1.377(8) .
C300 C305 1.380(8) .
C301 H301 0.9500 .
C301 C302 1.377(10) .
C302 H302 0.9500 .
C302 C303 1.370(9) .
C303 C304 1.377(7) .
C303 C306 1.474(8) .
C304 H304 0.9500 .
C304 C305 1.362(8) .
C305 H305 0.9500 .
C400 C401 1.408(8) .
C400 C405 1.368(8) .
C401 H401 0.9500 .
C401 C402 1.357(10) .
C402 H402 0.9500 .
C402 C403 1.383(8) .
C403 C404 1.389(9) .
C403 C406 1.504(8) 3_675
C404 H404 0.9500 .
C404 C405 1.401(9) .
C405 H405 0.9500 .
C406 C403 1.504(8) 3_675
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
Cd1 O101 C106 O102 -11.5(6) . .
Cd1 O101 C106 C103 170.2(5) . 4_676
Cd1 O102 C106 O101 12.2(7) . .
Cd1 O102 C106 C103 -169.5(5) . 4_676
Cd1 O301 C306 O302 9.2(6) . .
Cd1 O301 C306 C303 -167.7(5) . .
Cd1 O302 C306 O301 -10.0(6) . .
Cd1 O302 C306 C303 166.9(5) . .
Cd1 O401 C406 O402 -1.5(6) . .
Cd1 O401 C406 C403 178.4(5) . 3_675
Cd1 O402 C406 O401 1.5(6) . .
Cd1 O402 C406 C403 -178.4(5) . 3_675
Cd2 N1 C2 C1 -9.4(9) . .
Cd2 N1 C2 C3 173.3(5) . .
Cd2 N1 C5 C4 -173.9(5) . .
Cd2 N1 C5 C6 10.9(9) . .
Cd2 N2 C7 C6 26.2(9) . .
Cd2 N2 C7 C8 -153.5(6) . .
Cd2 N2 C10 C9 155.4(5) . .
Cd2 N2 C10 C11 -27.8(8) . .
Cd2 N3 C12 C11 -8.7(10) . .
Cd2 N3 C12 C13 172.4(6) . .
Cd2 N3 C15 C14 -171.4(6) . .
Cd2 N3 C15 C16 4.6(12) . .
Cd2 N4 C17 C16 28.8(11) . .
Cd2 N4 C17 C18 -154.2(6) . .
Cd2 N4 C20 C1 -27.9(9) . .
Cd2 N4 C20 C19 154.1(6) . .
O9 Cd1 O101 C106 115.6(4) . .
O9 Cd1 O102 C106 -84.5(4) . .
O9 Cd1 O301 C306 -113.7(4) . .
O9 Cd1 O302 C306 81.8(4) . .
O9 Cd1 O401 C406 -178.0(4) . .
O9 Cd1 O402 C406 1.7(7) . .
O101 Cd1 O102 C106 -6.5(4) . .
O101 Cd1 O301 C306 170.9(6) . .
O101 Cd1 O302 C306 -173.3(3) . .
O101 Cd1 O401 C406 93.2(4) . .
O101 Cd1 O402 C406 -85.0(4) . .
O102 Cd1 O101 C106 6.5(4) . .
O102 Cd1 O301 C306 -3.8(5) . .
O102 Cd1 O302 C306 -173.7(4) . .
O102 Cd1 O401 C406 63.8(4) . .
O102 Cd1 O402 C406 -138.5(4) . .
O301 Cd1 O101 C106 -169.3(6) . .
O301 Cd1 O102 C106 172.0(3) . .
O301 Cd1 O302 C306 5.4(3) . .
O301 Cd1 O401 C406 -92.2(4) . .
O301 Cd1 O402 C406 81.6(4) . .
O302 Cd1 O101 C106 6.0(5) . .
O302 Cd1 O102 C106 173.2(4) . .
O302 Cd1 O301 C306 -5.3(3) . .
O302 Cd1 O401 C406 -64.0(4) . .
O302 Cd1 O402 C406 134.9(4) . .
O401 Cd1 O101 C106 -146.3(4) . .
O401 Cd1 O102 C106 30.7(5) . .
O401 Cd1 O301 C306 147.9(4) . .
O401 Cd1 O302 C306 -30.2(5) . .
O401 Cd1 O402 C406 -0.8(4) . .
O402 Cd1 O101 C106 -90.7(4) . .
O402 Cd1 O102 C106 78.4(4) . .
O402 Cd1 O301 C306 92.3(4) . .
O402 Cd1 O302 C306 -78.8(4) . .
O402 Cd1 O401 C406 0.8(3) . .
N1 Cd2 N2 C7 -20.8(7) . .
N1 Cd2 N2 C10 -175.6(5) . .
N1 Cd2 N3 C12 -91.1(18) . .
N1 Cd2 N3 C15 82.9(19) . .
N1 Cd2 N4 C17 177.3(6) . .
N1 Cd2 N4 C20 22.6(7) . .
N1 C2 C3 C4 2.2(7) . .
N1 C5 C6 C7 -13.1(9) . .
N1 C5 C6 C200 168.6(5) . .
N2 Cd2 N1 C2 -171.6(5) . .
N2 Cd2 N1 C5 4.0(7) . .
N2 Cd2 N3 C12 -4.6(8) . .
N2 Cd2 N3 C15 169.4(6) . .
N2 Cd2 N4 C17 -106(2) . .
N2 Cd2 N4 C20 100(2) . .
N2 C7 C8 C9 -4.6(7) . .
N2 C10 C11 C12 11.2(9) . .
N2 C10 C11 C300 -165.0(5) . .
N3 Cd2 N1 C2 -84.8(18) . .
N3 Cd2 N1 C5 90.8(18) . .
N3 Cd2 N2 C7 176.2(5) . .
N3 Cd2 N2 C10 21.4(7) . .
N3 Cd2 N4 C17 -19.3(8) . .
N3 Cd2 N4 C20 -174.0(5) . .
N3 C12 C13 C14 0.8(8) . .
N3 C15 C16 C17 -1.2(12) . .
N3 C15 C16 C400 172.2(7) . .
N4 Cd2 N1 C2 -5.7(7) . .
N4 Cd2 N1 C5 169.9(5) . .
N4 Cd2 N2 C7 -98(2) . .
N4 Cd2 N2 C10 108(2) . .
N4 Cd2 N3 C12 -170.1(5) . .
N4 Cd2 N3 C15 3.9(8) . .
N4 C17 C18 C19 -2.0(9) . .
C1 C2 C3 C4 -175.1(6) . .
C1 C100 C101 C102 -172.0(5) . .
C1 C100 C105 C104 173.8(6) . .
C2 N1 C5 C4 2.4(6) . .
C2 N1 C5 C6 -172.8(5) . .
C2 C1 C20 N4 8.0(10) . .
C2 C1 C20 C19 -174.3(6) . .
C2 C1 C100 C101 -124.0(6) . .
C2 C1 C100 C105 58.3(8) . .
C2 C3 C4 C5 -0.7(7) . .
C3 C4 C5 N1 -1.0(7) . .
C3 C4 C5 C6 174.3(6) . .
C4 C5 C6 C7 172.5(6) . .
C4 C5 C6 C200 -5.9(9) . .
C5 N1 C2 C1 174.4(5) . .
C5 N1 C2 C3 -2.9(6) . .
C5 C6 C7 N2 -7.2(9) . .
C5 C6 C7 C8 172.4(6) . .
C5 C6 C200 C201 -54.4(9) . .
C5 C6 C200 C205 126.5(7) . .
C6 C7 C8 C9 175.8(6) . .
C6 C200 C201 C202 179.7(8) . .
C6 C200 C205 C204 177.6(7) . .
C7 N2 C10 C9 -2.8(6) . .
C7 N2 C10 C11 173.9(5) . .
C7 C6 C200 C201 127.1(7) . .
C7 C6 C200 C205 -51.9(9) . .
C7 C8 C9 C10 2.8(7) . .
C8 C9 C10 N2 -0.1(7) . .
C8 C9 C10 C11 -176.8(6) . .
C9 C10 C11 C12 -172.6(6) . .
C9 C10 C11 C300 11.3(8) . .
C10 N2 C7 C6 -175.9(6) . .
C10 N2 C7 C8 4.4(6) . .
C10 C11 C12 N3 9.0(10) . .
C10 C11 C12 C13 -172.2(6) . .
C10 C11 C300 C301 58.7(8) . .
C10 C11 C300 C305 -123.9(6) . .
C11 C12 C13 C14 -178.2(6) . .
C11 C300 C301 C302 173.3(7) . .
C11 C300 C305 C304 -175.3(5) . .
C12 N3 C15 C14 3.5(8) . .
C12 N3 C15 C16 179.5(7) . .
C12 C11 C300 C301 -117.8(7) . .
C12 C11 C300 C305 59.7(7) . .
C12 C13 C14 C15 1.3(9) . .
C13 C14 C15 N3 -3.0(9) . .
C13 C14 C15 C16 -179.0(7) . .
C14 C15 C16 C17 174.2(8) . .
C14 C15 C16 C400 -12.4(11) . .
C15 N3 C12 C11 176.3(6) . .
C15 N3 C12 C13 -2.6(7) . .
C15 C16 C17 N4 -17.2(12) . .
C15 C16 C17 C18 166.3(8) . .
C15 C16 C400 C401 -61.2(10) . .
C15 C16 C400 C405 124.3(8) . .
C16 C17 C18 C19 175.0(7) . .
C16 C400 C401 C402 -178.4(8) . .
C16 C400 C405 C404 177.0(8) . .
C17 N4 C20 C1 174.0(6) . .
C17 N4 C20 C19 -4.0(7) . .
C17 C16 C400 C401 112.7(8) . .
C17 C16 C400 C405 -61.9(10) . .
C17 C18 C19 C20 -0.5(9) . .
C18 C19 C20 N4 2.8(8) . .
C18 C19 C20 C1 -175.3(7) . .
C20 N4 C17 C16 -173.2(7) . .
C20 N4 C17 C18 3.7(8) . .
C20 C1 C2 N1 12.6(10) . .
C20 C1 C2 C3 -170.6(6) . .
C20 C1 C100 C101 57.6(8) . .
C20 C1 C100 C105 -120.0(7) . .
C100 C1 C2 N1 -165.6(5) . .
C100 C1 C2 C3 11.2(9) . .
C100 C1 C20 N4 -173.8(5) . .
C100 C1 C20 C19 3.9(9) . .
C100 C101 C102 C103 -3.6(9) . .
C101 C100 C105 C104 -4.0(10) . .
C101 C102 C103 C104 -0.3(9) . .
C101 C102 C103 C106 178.5(5) . 4_475
C102 C103 C104 C105 1.9(10) . .
C103 C104 C105 C100 0.2(11) . .
C105 C100 C101 C102 5.7(9) . .
C106 C103 C104 C105 -176.9(6) 4_475 .
C200 C6 C7 N2 171.1(5) . .
C200 C6 C7 C8 -9.3(9) . .
C200 C201 C202 C203 4.0(15) . .
C201 C200 C205 C204 -1.5(12) . .
C201 C202 C203 C204 -3.7(14) . .
C201 C202 C203 C206 178.9(8) . .
C202 C203 C204 C205 1.0(13) . .
C202 C203 C206 O201 1.8(12) . .
C202 C203 C206 O202 -175.6(9) . .
C203 C204 C205 C200 1.6(13) . .
C204 C203 C206 O201 -175.6(7) . .
C204 C203 C206 O202 7.0(11) . .
C205 C200 C201 C202 -1.2(13) . .
C206 C203 C204 C205 178.5(7) . .
C300 C11 C12 N3 -174.9(5) . .
C300 C11 C12 C13 3.9(9) . .
C300 C301 C302 C303 2.1(12) . .
C301 C300 C305 C304 2.2(9) . .
C301 C302 C303 C304 2.2(10) . .
C301 C302 C303 C306 -179.6(6) . .
C302 C303 C304 C305 -4.3(9) . .
C302 C303 C306 O301 -176.1(6) . .
C302 C303 C306 O302 7.0(9) . .
C303 C304 C305 C300 2.0(10) . .
C304 C303 C306 O301 2.0(9) . .
C304 C303 C306 O302 -174.9(6) . .
C305 C300 C301 C302 -4.3(11) . .
C306 C303 C304 C305 177.6(6) . .
C400 C16 C17 N4 169.4(6) . .
C400 C16 C17 C18 -7.1(11) . .
C400 C401 C402 C403 2.0(13) . .
C401 C400 C405 C404 2.2(13) . .
C401 C402 C403 C404 1.3(12) . .
C401 C402 C403 C406 178.0(7) . 3_675
C402 C403 C404 C405 -2.7(13) . .
C403 C404 C405 C400 0.9(14) . .
C405 C400 C401 C402 -3.8(13) . .
C406 C403 C404 C405 -179.4(8) 3_675 .
