#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:37:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214805.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_7214805
loop_
_publ_author_name
'Zhang, Yu'
'Luo, Xiaobo'
'Yang, Zeli'
'Li, Gang'
_publ_section_title
;
 Metal--organic frameworks constructed from imidazole dicarboxylates
 bearing aromatic substituents at the 2-position
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7382
_journal_paper_doi               10.1039/c2ce25912e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C42 H26 Cd2 N8 O10, H2 O'
_chemical_formula_sum            'C42 H28 Cd2 N8 O11'
_chemical_formula_weight         1045.52
_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             2011-05-16
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.1830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4315(11)
_cell_length_b                   20.990(3)
_cell_length_c                   20.452(2)
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.041
_cell_measurement_theta_min      2.193
_cell_volume                     3942.1(8)
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21783
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.8020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                6252
_reflns_number_total             8080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25912e.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3942.3(8)
_cod_database_code               7214805
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
Cd1 Cd 0.73608(3) 0.771373(12) 0.062081(13) 0.03183(9) Uani 1 1 d .
Cd2 Cd 0.88745(3) 0.493872(12) 0.233812(12) 0.02861(8) Uani 1 1 d .
O1 O 0.9199(3) 0.72753(13) 0.01568(13) 0.0406(7) Uani 1 1 d .
O2 O 1.0705(3) 0.64505(14) 0.01946(14) 0.0508(8) Uani 1 1 d .
O3 O 1.1316(3) 0.54624(13) 0.08271(14) 0.0460(7) Uani 1 1 d .
O4 O 1.0634(3) 0.49413(12) 0.16516(13) 0.0377(6) Uani 1 1 d .
O5 O 0.2913(3) 0.6376(2) 0.28456(17) 0.0681(10) Uani 1 1 d .
H5 H 0.3201 0.6306 0.3248 0.102 Uiso 1 1 calc R
O6 O 0.9817(3) 0.55792(12) 0.33412(12) 0.0381(6) Uani 1 1 d .
O7 O 1.1072(3) 0.55174(12) 0.44016(13) 0.0442(7) Uani 1 1 d .
O8 O 1.2430(3) 0.47197(14) 0.51672(13) 0.0533(8) Uani 1 1 d .
O9 O 1.3089(3) 0.37115(14) 0.51260(13) 0.0575(9) Uani 1 1 d .
O10 O 1.0190(3) 0.18627(13) 0.11562(13) 0.0468(7) Uani 1 1 d .
H10 H 1.0092 0.1504 0.1299 0.070 Uiso 1 1 calc R
O11 O 0.3836(4) 0.60329(17) 0.41729(17) 0.0740(10) Uani 1 1 d D
H11A H 0.3038 0.5885 0.4235 0.089 Uiso 1 1 d RD
H11B H 0.4401 0.5913 0.4535 0.089 Uiso 1 1 d RD
N1 N 0.7838(3) 0.67051(13) 0.10726(14) 0.0282(6) Uani 1 1 d .
N2 N 0.8499(3) 0.58290(13) 0.16981(14) 0.0280(6) Uani 1 1 d .
N3 N 1.0266(3) 0.43012(13) 0.31193(13) 0.0269(6) Uani 1 1 d .
N4 N 1.1472(3) 0.35635(13) 0.38269(14) 0.0288(7) Uani 1 1 d .
N5 N 0.5617(3) 0.74591(15) -0.03264(15) 0.0376(7) Uani 1 1 d .
N6 N 0.5062(3) 0.78811(15) 0.08436(16) 0.0384(8) Uani 1 1 d .
N7 N 0.7143(3) 0.44579(14) 0.14354(15) 0.0350(7) Uani 1 1 d .
N8 N 0.6674(3) 0.47666(15) 0.26474(15) 0.0330(7) Uani 1 1 d .
C1 C 0.9668(4) 0.67437(19) 0.03770(18) 0.0359(9) Uani 1 1 d .
C2 C 0.9015(4) 0.64330(17) 0.08858(16) 0.0290(8) Uani 1 1 d .
C3 C 0.9419(4) 0.58940(17) 0.12695(17) 0.0284(8) Uani 1 1 d .
C4 C 1.0523(4) 0.53993(18) 0.12573(18) 0.0327(8) Uani 1 1 d .
C5 C 0.7565(4) 0.63218(16) 0.15589(17) 0.0280(8) Uani 1 1 d .
C6 C 0.6363(4) 0.63992(16) 0.18984(17) 0.0299(8) Uani 1 1 d .
C7 C 0.6617(4) 0.63386(18) 0.25907(18) 0.0336(8) Uani 1 1 d .
H7 H 0.7568 0.6291 0.2839 0.040 Uiso 1 1 calc R
C8 C 0.5501(4) 0.63466(18) 0.29186(19) 0.0378(9) Uani 1 1 d .
H8 H 0.5701 0.6312 0.3384 0.045 Uiso 1 1 calc R
C9 C 0.4071(4) 0.6406(2) 0.2555(2) 0.0425(10) Uani 1 1 d .
C10 C 0.3804(4) 0.6492(2) 0.1868(2) 0.0470(11) Uani 1 1 d .
H10A H 0.2854 0.6554 0.1624 0.056 Uiso 1 1 calc R
C11 C 0.4931(4) 0.64858(18) 0.15407(19) 0.0362(9) Uani 1 1 d .
H11 H 0.4733 0.6540 0.1077 0.043 Uiso 1 1 calc R
C12 C 1.0533(4) 0.52714(18) 0.38331(18) 0.0325(8) Uani 1 1 d .
C13 C 1.0781(3) 0.45829(16) 0.37370(16) 0.0259(7) Uani 1 1 d .
C14 C 1.1526(4) 0.41283(16) 0.41708(16) 0.0268(7) Uani 1 1 d .
C15 C 1.2406(4) 0.41767(19) 0.48697(18) 0.0397(9) Uani 1 1 d .
C16 C 1.0704(3) 0.36929(16) 0.31971(16) 0.0260(7) Uani 1 1 d .
C17 C 1.0477(3) 0.32166(16) 0.26598(16) 0.0264(7) Uani 1 1 d .
C18 C 1.0139(4) 0.25893(17) 0.27760(17) 0.0291(8) Uani 1 1 d .
H18 H 0.9979 0.2477 0.3193 0.035 Uiso 1 1 calc R
C19 C 1.0035(4) 0.21299(17) 0.22865(18) 0.0322(8) Uani 1 1 d .
H19 H 0.9813 0.1712 0.2375 0.039 Uiso 1 1 calc R
C20 C 1.0264(4) 0.22931(17) 0.16565(18) 0.0321(8) Uani 1 1 d .
C21 C 1.0550(4) 0.29194(17) 0.15286(18) 0.0339(8) Uani 1 1 d .
H21 H 1.0671 0.3033 0.1105 0.041 Uiso 1 1 calc R
C22 C 1.0660(4) 0.33799(18) 0.20199(17) 0.0323(8) Uani 1 1 d .
H22 H 1.0856 0.3800 0.1926 0.039 Uiso 1 1 calc R
C23 C 0.5947(5) 0.7281(2) -0.0897(2) 0.0510(11) Uani 1 1 d .
H23 H 0.6922 0.7251 -0.0913 0.061 Uiso 1 1 calc R
C24 C 0.4887(6) 0.7139(2) -0.1470(2) 0.0593(13) Uani 1 1 d .
H24 H 0.5136 0.7029 -0.1870 0.071 Uiso 1 1 calc R
C25 C 0.3466(6) 0.7168(2) -0.1426(3) 0.0713(16) Uani 1 1 d .
H25 H 0.2730 0.7061 -0.1795 0.086 Uiso 1 1 calc R
C26 C 0.3123(5) 0.7354(2) -0.0842(3) 0.0619(14) Uani 1 1 d .
H26 H 0.2156 0.7373 -0.0810 0.074 Uiso 1 1 calc R
C27 C 0.4224(4) 0.75134(18) -0.0300(2) 0.0383(9) Uani 1 1 d .
C28 C 0.3911(4) 0.77683(18) 0.0335(2) 0.0385(9) Uani 1 1 d .
C29 C 0.2502(5) 0.7906(2) 0.0395(3) 0.0598(13) Uani 1 1 d .
H29 H 0.1711 0.7839 0.0036 0.072 Uiso 1 1 calc R
C30 C 0.2302(6) 0.8145(3) 0.1000(3) 0.0708(15) Uani 1 1 d .
H30 H 0.1371 0.8240 0.1051 0.085 Uiso 1 1 calc R
C31 C 0.3473(6) 0.8237(2) 0.1515(3) 0.0624(13) Uani 1 1 d .
H31 H 0.3355 0.8390 0.1926 0.075 Uiso 1 1 calc R
C32 C 0.4824(5) 0.8103(2) 0.1422(2) 0.0510(11) Uani 1 1 d .
H32 H 0.5621 0.8170 0.1777 0.061 Uiso 1 1 calc R
C33 C 0.7429(5) 0.4308(2) 0.0842(2) 0.0457(10) Uani 1 1 d .
H33 H 0.8395 0.4270 0.0813 0.055 Uiso 1 1 calc R
C34 C 0.6351(5) 0.4208(2) 0.0275(2) 0.0559(12) Uani 1 1 d .
H34 H 0.6583 0.4094 -0.0128 0.067 Uiso 1 1 calc R
C35 C 0.4939(5) 0.4277(2) 0.0312(2) 0.0524(12) Uani 1 1 d .
H35 H 0.4194 0.4217 -0.0068 0.063 Uiso 1 1 calc R
C36 C 0.4614(4) 0.4437(2) 0.0917(2) 0.0470(10) Uani 1 1 d .
H36 H 0.3653 0.4490 0.0947 0.056 Uiso 1 1 calc R
C37 C 0.5747(4) 0.45169(17) 0.14770(18) 0.0332(8) Uani 1 1 d .
C38 C 0.5477(4) 0.46423(18) 0.21597(18) 0.0339(8) Uani 1 1 d .
C39 C 0.4118(4) 0.4625(2) 0.2285(2) 0.0492(11) Uani 1 1 d .
H39 H 0.3308 0.4555 0.1937 0.059 Uiso 1 1 calc R
C40 C 0.3952(5) 0.4710(2) 0.2928(2) 0.0554(12) Uani 1 1 d .
H40 H 0.3031 0.4697 0.3019 0.066 Uiso 1 1 calc R
C41 C 0.5161(5) 0.4815(2) 0.3435(2) 0.0478(11) Uani 1 1 d .
H41 H 0.5078 0.4862 0.3877 0.057 Uiso 1 1 calc R
C42 C 0.6491(5) 0.4849(2) 0.3275(2) 0.0439(10) Uani 1 1 d .
H42 H 0.7306 0.4933 0.3616 0.053 Uiso 1 1 calc R
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
O1 Cd1 O9 96.68(10) . 2_755
N1 Cd1 O1 73.02(9) . .
N1 Cd1 O9 166.96(10) . 2_755
N1 Cd1 N6 99.45(10) . .
N4 Cd1 O1 101.03(10) 2_755 .
N4 Cd1 O9 69.47(9) 2_755 2_755
N4 Cd1 N1 119.65(10) 2_755 .
N4 Cd1 N5 141.08(11) 2_755 .
N4 Cd1 N6 98.71(11) 2_755 .
N5 Cd1 O1 91.17(11) . .
N5 Cd1 O9 72.50(10) . 2_755
N5 Cd1 N1 99.24(11) . .
N5 Cd1 N6 71.51(11) . .
N6 Cd1 O1 160.07(10) . .
N6 Cd1 O9 87.63(11) . 2_755
O4 Cd2 O6 108.74(9) . .
N2 Cd2 O4 72.44(9) . .
N2 Cd2 O6 90.59(9) . .
N2 Cd2 N7 84.99(10) . .
N2 Cd2 N8 104.68(10) . .
N3 Cd2 O4 92.71(9) . .
N3 Cd2 O6 72.00(9) . .
N3 Cd2 N2 152.49(10) . .
N3 Cd2 N7 118.68(10) . .
N3 Cd2 N8 97.22(10) . .
N7 Cd2 O4 89.47(10) . .
N7 Cd2 O6 159.03(9) . .
N8 Cd2 O4 159.03(10) . .
N8 Cd2 O6 91.91(10) . .
N8 Cd2 N7 69.56(10) . .
C1 O1 Cd1 116.1(2) . .
C4 O4 Cd2 114.4(2) . .
C9 O5 H5 109.5 . .
C12 O6 Cd2 114.6(2) . .
C15 O9 Cd1 113.4(2) . 2_745
C20 O10 H10 109.5 . .
H11A O11 H11B 99.3 . .
C2 N1 Cd1 111.4(2) . .
C5 N1 Cd1 142.0(2) . .
C5 N1 C2 105.0(3) . .
C3 N2 Cd2 114.4(2) . .
C5 N2 Cd2 139.9(2) . .
C5 N2 C3 105.5(3) . .
C13 N3 Cd2 114.8(2) . .
C16 N3 Cd2 139.6(2) . .
C16 N3 C13 105.4(3) . .
C14 N4 Cd1 117.9(2) . 2_745
C16 N4 Cd1 136.8(2) . 2_745
C16 N4 C14 105.3(3) . .
C23 N5 Cd1 122.7(3) . .
C23 N5 C27 119.4(4) . .
C27 N5 Cd1 117.9(3) . .
C28 N6 Cd1 116.4(3) . .
C32 N6 Cd1 125.1(3) . .
C32 N6 C28 118.5(4) . .
C33 N7 Cd2 123.8(3) . .
C33 N7 C37 118.8(3) . .
C37 N7 Cd2 114.7(2) . .
C38 N8 Cd2 118.4(2) . .
C42 N8 Cd2 123.7(3) . .
C42 N8 C38 117.5(3) . .
O1 C1 O2 123.8(3) . .
O1 C1 C2 118.6(3) . .
O2 C1 C2 117.5(3) . .
N1 C2 C1 120.3(3) . .
N1 C2 C3 108.5(3) . .
C3 C2 C1 131.1(3) . .
N2 C3 C2 108.2(3) . .
N2 C3 C4 119.5(3) . .
C2 C3 C4 132.2(3) . .
O3 C4 C3 117.6(3) . .
O4 C4 O3 123.2(3) . .
O4 C4 C3 119.2(3) . .
N1 C5 C6 125.5(3) . .
N2 C5 N1 112.9(3) . .
N2 C5 C6 121.6(3) . .
C7 C6 C5 120.1(3) . .
C7 C6 C11 117.9(3) . .
C11 C6 C5 121.8(3) . .
C6 C7 H7 119.1 . .
C8 C7 C6 121.7(3) . .
C8 C7 H7 119.1 . .
C7 C8 H8 120.0 . .
C7 C8 C9 119.9(4) . .
C9 C8 H8 120.0 . .
O5 C9 C8 122.7(4) . .
O5 C9 C10 118.2(4) . .
C10 C9 C8 119.1(4) . .
C9 C10 H10A 119.7 . .
C11 C10 C9 120.7(4) . .
C11 C10 H10A 119.7 . .
C6 C11 H11 119.7 . .
C10 C11 C6 120.5(4) . .
C10 C11 H11 119.7 . .
O6 C12 O7 123.7(3) . .
O6 C12 C13 117.8(3) . .
O7 C12 C13 118.4(3) . .
N3 C13 C12 120.4(3) . .
N3 C13 C14 108.3(3) . .
C14 C13 C12 131.3(3) . .
N4 C14 C13 108.3(3) . .
N4 C14 C15 120.0(3) . .
C13 C14 C15 131.5(3) . .
O8 C15 C14 117.4(3) . .
O9 C15 O8 123.6(3) . .
O9 C15 C14 118.9(3) . .
N3 C16 N4 112.8(3) . .
N3 C16 C17 125.0(3) . .
N4 C16 C17 122.1(3) . .
C18 C17 C16 121.3(3) . .
C18 C17 C22 118.3(3) . .
C22 C17 C16 120.4(3) . .
C17 C18 H18 119.3 . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.3 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.9(3) . .
C20 C19 H19 120.1 . .
O10 C20 C19 122.7(3) . .
O10 C20 C21 118.1(3) . .
C21 C20 C19 119.1(3) . .
C20 C21 H21 119.5 . .
C20 C21 C22 121.0(3) . .
C22 C21 H21 119.5 . .
C17 C22 H22 119.9 . .
C21 C22 C17 120.2(3) . .
C21 C22 H22 119.9 . .
N5 C23 H23 118.8 . .
N5 C23 C24 122.3(5) . .
C24 C23 H23 118.8 . .
C23 C24 H24 121.2 . .
C25 C24 C23 117.6(5) . .
C25 C24 H24 121.2 . .
C24 C25 H25 119.9 . .
C26 C25 C24 120.2(4) . .
C26 C25 H25 119.9 . .
C25 C26 H26 120.4 . .
C25 C26 C27 119.3(5) . .
C27 C26 H26 120.4 . .
N5 C27 C26 121.1(4) . .
N5 C27 C28 117.3(3) . .
C26 C27 C28 121.7(4) . .
N6 C28 C27 116.8(3) . .
N6 C28 C29 121.0(4) . .
C29 C28 C27 122.1(4) . .
C28 C29 H29 120.6 . .
C30 C29 C28 118.7(5) . .
C30 C29 H29 120.6 . .
C29 C30 H30 120.2 . .
C31 C30 C29 119.5(5) . .
C31 C30 H30 120.2 . .
C30 C31 H31 120.5 . .
C30 C31 C32 118.9(5) . .
C32 C31 H31 120.5 . .
N6 C32 C31 123.3(4) . .
N6 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
N7 C33 H33 118.7 . .
N7 C33 C34 122.6(4) . .
C34 C33 H33 118.7 . .
C33 C34 H34 120.6 . .
C35 C34 C33 118.8(4) . .
C35 C34 H34 120.6 . .
C34 C35 H35 120.1 . .
C34 C35 C36 119.8(4) . .
C36 C35 H35 120.1 . .
C35 C36 H36 120.6 . .
C35 C36 C37 118.9(4) . .
C37 C36 H36 120.6 . .
N7 C37 C36 121.1(3) . .
N7 C37 C38 116.9(3) . .
C36 C37 C38 121.9(3) . .
N8 C38 C37 115.5(3) . .
N8 C38 C39 122.0(3) . .
C39 C38 C37 122.5(3) . .
C38 C39 H39 120.2 . .
C38 C39 C40 119.7(4) . .
C40 C39 H39 120.2 . .
C39 C40 H40 120.3 . .
C39 C40 C41 119.3(4) . .
C41 C40 H40 120.3 . .
C40 C41 H41 120.8 . .
C42 C41 C40 118.4(4) . .
C42 C41 H41 120.8 . .
N8 C42 C41 123.1(4) . .
N8 C42 H42 118.4 . .
C41 C42 H42 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.346(3) .
Cd1 O9 2.570(3) 2_755
Cd1 N1 2.313(3) .
Cd1 N4 2.259(3) 2_755
Cd1 N5 2.300(3) .
Cd1 N6 2.341(3) .
Cd2 O4 2.406(3) .
Cd2 O6 2.444(2) .
Cd2 N2 2.263(3) .
Cd2 N3 2.260(3) .
Cd2 N7 2.391(3) .
Cd2 N8 2.332(3) .
O1 C1 1.246(4) .
O2 C1 1.281(5) .
O3 C4 1.285(4) .
O4 C4 1.244(4) .
O5 H5 0.8200 .
O5 C9 1.359(5) .
O6 C12 1.255(4) .
O7 C12 1.268(4) .
O8 C15 1.290(4) .
O9 Cd1 2.570(3) 2_745
O9 C15 1.220(4) .
O10 H10 0.8200 .
O10 C20 1.355(4) .
O11 H11A 0.8498 .
O11 H11B 0.8464 .
N1 C2 1.377(4) .
N1 C5 1.349(4) .
N2 C3 1.373(4) .
N2 C5 1.346(4) .
N3 C13 1.379(4) .
N3 C16 1.340(4) .
N4 Cd1 2.259(3) 2_745
N4 C14 1.374(4) .
N4 C16 1.354(4) .
N5 C23 1.327(5) .
N5 C27 1.333(5) .
N6 C28 1.342(5) .
N6 C32 1.337(5) .
N7 C33 1.339(5) .
N7 C37 1.345(4) .
N8 C38 1.351(4) .
N8 C42 1.344(5) .
C1 C2 1.477(5) .
C2 C3 1.380(5) .
C3 C4 1.475(5) .
C5 C6 1.467(5) .
C6 C7 1.387(5) .
C6 C11 1.394(5) .
C7 H7 0.9300 .
C7 C8 1.371(5) .
C8 H8 0.9300 .
C8 C9 1.389(5) .
C9 C10 1.381(6) .
C10 H10A 0.9300 .
C10 C11 1.380(5) .
C11 H11 0.9300 .
C12 C13 1.484(5) .
C13 C14 1.381(5) .
C14 C15 1.484(5) .
C16 C17 1.465(5) .
C17 C18 1.388(5) .
C17 C22 1.401(5) .
C18 H18 0.9300 .
C18 C19 1.377(5) .
C19 H19 0.9300 .
C19 C20 1.397(5) .
C20 C21 1.379(5) .
C21 H21 0.9300 .
C21 C22 1.381(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C23 C24 1.388(6) .
C24 H24 0.9300 .
C24 C25 1.364(7) .
C25 H25 0.9300 .
C25 C26 1.364(7) .
C26 H26 0.9300 .
C26 C27 1.376(6) .
C27 C28 1.495(6) .
C28 C29 1.392(6) .
C29 H29 0.9300 .
C29 C30 1.386(7) .
C30 H30 0.9300 .
C30 C31 1.356(7) .
C31 H31 0.9300 .
C31 C32 1.360(6) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C33 C34 1.374(6) .
C34 H34 0.9300 .
C34 C35 1.359(6) .
C35 H35 0.9300 .
C35 C36 1.381(6) .
C36 H36 0.9300 .
C36 C37 1.387(5) .
C37 C38 1.499(5) .
C38 C39 1.364(5) .
C39 H39 0.9300 .
C39 C40 1.370(6) .
C40 H40 0.9300 .
C40 C41 1.373(6) .
C41 H41 0.9300 .
C41 C42 1.369(6) .
C42 H42 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O11 0.82 1.94 2.751(5) 173.2 .
O10 H10 O6 0.82 2.07 2.884(4) 171.1 2_745
O10 H10 O7 0.82 2.61 3.174(4) 126.8 2_745
O11 H11A O7 0.85 2.11 2.956(4) 179.3 1_455
O11 H11B O9 0.85 2.44 2.976(5) 121.9 3_766
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
Cd1 O1 C1 O2 -177.4(3) .
Cd1 O1 C1 C2 1.7(4) .
Cd1 O9 C15 O8 177.4(3) 2_745
Cd1 O9 C15 C14 -4.4(5) 2_745
Cd1 N1 C2 C1 -8.5(4) .
Cd1 N1 C2 C3 168.5(2) .
Cd1 N1 C5 N2 -162.2(3) .
Cd1 N1 C5 C6 19.9(6) .
Cd1 N4 C14 C13 178.5(2) 2_745
Cd1 N4 C14 C15 3.7(4) 2_745
Cd1 N4 C16 N3 -177.8(2) 2_745
Cd1 N4 C16 C17 -1.5(5) 2_745
Cd1 N5 C23 C24 -178.8(3) .
Cd1 N5 C27 C26 -178.4(3) .
Cd1 N5 C27 C28 3.1(4) .
Cd1 N6 C28 C27 3.4(4) .
Cd1 N6 C28 C29 -174.3(3) .
Cd1 N6 C32 C31 175.1(3) .
Cd2 O4 C4 O3 -176.2(3) .
Cd2 O4 C4 C3 2.9(4) .
Cd2 O6 C12 O7 -178.0(3) .
Cd2 O6 C12 C13 3.2(4) .
Cd2 N2 C3 C2 176.5(2) .
Cd2 N2 C3 C4 0.4(4) .
Cd2 N2 C5 N1 -175.1(2) .
Cd2 N2 C5 C6 2.9(5) .
Cd2 N3 C13 C12 -5.8(4) .
Cd2 N3 C13 C14 176.2(2) .
Cd2 N3 C16 N4 -174.4(2) .
Cd2 N3 C16 C17 9.3(6) .
Cd2 N7 C33 C34 -160.7(3) .
Cd2 N7 C37 C36 160.8(3) .
Cd2 N7 C37 C38 -21.9(4) .
Cd2 N8 C38 C37 10.2(4) .
Cd2 N8 C38 C39 -170.6(3) .
Cd2 N8 C42 C41 172.5(3) .
O1 Cd1 N1 C2 6.5(2) .
O1 Cd1 N1 C5 168.7(4) .
O1 Cd1 N5 C23 -13.1(3) .
O1 Cd1 N5 C27 169.0(3) .
O1 Cd1 N6 C28 -32.3(5) .
O1 Cd1 N6 C32 150.8(3) .
O1 C1 C2 N1 4.9(5) .
O1 C1 C2 C3 -171.3(4) .
O2 C1 C2 N1 -176.0(3) .
O2 C1 C2 C3 7.8(6) .
O4 Cd2 O6 C12 -91.2(2) .
O4 Cd2 N2 C3 0.7(2) .
O4 Cd2 N2 C5 174.7(4) .
O4 Cd2 N3 C13 114.0(2) .
O4 Cd2 N3 C16 -72.1(3) .
O4 Cd2 N7 C33 0.4(3) .
O4 Cd2 N7 C37 -160.6(3) .
O4 Cd2 N8 C38 -15.9(5) .
O4 Cd2 N8 C42 171.4(3) .
O5 C9 C10 C11 -176.0(4) .
O6 Cd2 O4 C4 -86.5(3) .
O6 Cd2 N2 C3 110.2(2) .
O6 Cd2 N2 C5 -75.8(4) .
O6 Cd2 N3 C13 5.1(2) .
O6 Cd2 N3 C16 179.1(4) .
O6 Cd2 N7 C33 151.3(3) .
O6 Cd2 N7 C37 -9.7(4) .
O6 Cd2 N8 C38 154.4(3) .
O6 Cd2 N8 C42 -18.3(3) .
O6 C12 C13 N3 1.6(5) .
O6 C12 C13 C14 179.1(4) .
O7 C12 C13 N3 -177.3(3) .
O7 C12 C13 C14 0.1(6) .
O9 Cd1 O1 C1 -176.3(3) 2_755
O9 Cd1 N1 C2 45.3(5) 2_755
O9 Cd1 N1 C5 -152.5(4) 2_755
O9 Cd1 N5 C23 83.5(3) 2_755
O9 Cd1 N5 C27 -94.4(3) 2_755
O9 Cd1 N6 C28 70.9(3) 2_755
O9 Cd1 N6 C32 -106.1(3) 2_755
O10 C20 C21 C22 -179.1(3) .
N1 Cd1 O1 C1 -4.5(3) .
N1 Cd1 N5 C23 -86.1(3) .
N1 Cd1 N5 C27 96.0(3) .
N1 Cd1 N6 C28 -98.1(3) .
N1 Cd1 N6 C32 84.9(3) .
N1 C2 C3 N2 -0.2(4) .
N1 C2 C3 C4 175.3(3) .
N1 C5 C6 C7 -135.1(4) .
N1 C5 C6 C11 49.9(5) .
N2 Cd2 O4 C4 -2.0(2) .
N2 Cd2 O6 C12 -162.9(3) .
N2 Cd2 N3 C13 58.2(3) .
N2 Cd2 N3 C16 -127.8(3) .
N2 Cd2 N7 C33 72.8(3) .
N2 Cd2 N7 C37 -88.2(3) .
N2 Cd2 N8 C38 63.3(3) .
N2 Cd2 N8 C42 -109.4(3) .
N2 C3 C4 O3 176.8(3) .
N2 C3 C4 O4 -2.3(5) .
N2 C5 C6 C7 47.2(5) .
N2 C5 C6 C11 -127.8(4) .
N3 Cd2 O4 C4 -158.4(3) .
N3 Cd2 O6 C12 -4.6(2) .
N3 Cd2 N2 C3 60.7(3) .
N3 Cd2 N2 C5 -125.3(3) .
N3 Cd2 N7 C33 -92.4(3) .
N3 Cd2 N7 C37 106.6(3) .
N3 Cd2 N8 C38 -133.5(3) .
N3 Cd2 N8 C42 53.8(3) .
N3 C13 C14 N4 -0.3(4) .
N3 C13 C14 C15 173.7(4) .
N3 C16 C17 C18 -141.7(3) .
N3 C16 C17 C22 41.0(5) .
N4 Cd1 O1 C1 113.4(3) 2_755
N4 Cd1 N1 C2 -86.8(2) 2_755
N4 Cd1 N1 C5 75.5(4) 2_755
N4 Cd1 N5 C23 96.1(3) 2_755
N4 Cd1 N5 C27 -81.8(3) 2_755
N4 Cd1 N6 C28 139.7(3) 2_755
N4 Cd1 N6 C32 -37.3(3) 2_755
N4 C14 C15 O8 179.3(3) .
N4 C14 C15 O9 1.0(6) .
N4 C16 C17 C18 42.3(5) .
N4 C16 C17 C22 -134.9(3) .
N5 Cd1 O1 C1 -103.8(3) .
N5 Cd1 N1 C2 94.9(2) .
N5 Cd1 N1 C5 -102.9(4) .
N5 Cd1 N6 C28 -1.4(3) .
N5 Cd1 N6 C32 -178.4(4) .
N5 C23 C24 C25 -2.1(7) .
N5 C27 C28 N6 -4.4(5) .
N5 C27 C28 C29 173.3(4) .
N6 Cd1 O1 C1 -74.7(4) .
N6 Cd1 N1 C2 167.5(2) .
N6 Cd1 N1 C5 -30.3(4) .
N6 Cd1 N5 C23 176.9(3) .
N6 Cd1 N5 C27 -1.0(3) .
N6 C28 C29 C30 -2.0(7) .
N7 Cd2 O4 C4 82.9(3) .
N7 Cd2 O6 C12 119.7(3) .
N7 Cd2 N2 C3 -90.3(2) .
N7 Cd2 N2 C5 83.7(4) .
N7 Cd2 N3 C13 -155.2(2) .
N7 Cd2 N3 C16 18.8(4) .
N7 Cd2 N8 C38 -15.5(3) .
N7 Cd2 N8 C42 171.8(3) .
N7 C33 C34 C35 1.5(7) .
N7 C37 C38 N8 8.4(5) .
N7 C37 C38 C39 -170.8(4) .
N8 Cd2 O4 C4 83.2(4) .
N8 Cd2 O6 C12 92.4(3) .
N8 Cd2 N2 C3 -157.6(2) .
N8 Cd2 N2 C5 16.3(4) .
N8 Cd2 N3 C13 -84.5(2) .
N8 Cd2 N3 C16 89.4(4) .
N8 Cd2 N7 C33 -179.5(3) .
N8 Cd2 N7 C37 19.6(2) .
N8 C38 C39 C40 -2.6(7) .
C1 C2 C3 N2 176.3(3) .
C1 C2 C3 C4 -8.2(7) .
C2 N1 C5 N2 0.7(4) .
C2 N1 C5 C6 -177.2(3) .
C2 C3 C4 O3 1.7(6) .
C2 C3 C4 O4 -177.4(4) .
C3 N2 C5 N1 -0.8(4) .
C3 N2 C5 C6 177.2(3) .
C5 N1 C2 C1 -177.2(3) .
C5 N1 C2 C3 -0.3(4) .
C5 N2 C3 C2 0.6(4) .
C5 N2 C3 C4 -175.6(3) .
C5 C6 C7 C8 -173.6(3) .
C5 C6 C11 C10 173.3(4) .
C6 C7 C8 C9 1.1(6) .
C7 C6 C11 C10 -1.8(6) .
C7 C8 C9 O5 175.7(4) .
C7 C8 C9 C10 -3.5(6) .
C8 C9 C10 C11 3.3(6) .
C9 C10 C11 C6 -0.6(6) .
C11 C6 C7 C8 1.6(6) .
C12 C13 C14 N4 -178.0(3) .
C12 C13 C14 C15 -4.0(6) .
C13 N3 C16 N4 -0.1(4) .
C13 N3 C16 C17 -176.3(3) .
C13 C14 C15 O8 5.9(6) .
C13 C14 C15 O9 -172.4(4) .
C14 N4 C16 N3 -0.1(4) .
C14 N4 C16 C17 176.3(3) .
C16 N3 C13 C12 178.2(3) .
C16 N3 C13 C14 0.2(4) .
C16 N4 C14 C13 0.2(4) .
C16 N4 C14 C15 -174.6(3) .
C16 C17 C18 C19 -175.0(3) .
C16 C17 C22 C21 175.3(3) .
C17 C18 C19 C20 -0.4(5) .
C18 C17 C22 C21 -2.1(5) .
C18 C19 C20 O10 179.4(3) .
C18 C19 C20 C21 -1.9(5) .
C19 C20 C21 C22 2.2(5) .
C20 C21 C22 C17 -0.2(5) .
C22 C17 C18 C19 2.3(5) .
C23 N5 C27 C26 3.7(6) .
C23 N5 C27 C28 -174.9(4) .
C23 C24 C25 C26 2.4(8) .
C24 C25 C26 C27 0.2(8) .
C25 C26 C27 N5 -3.3(7) .
C25 C26 C27 C28 175.2(4) .
C26 C27 C28 N6 177.1(4) .
C26 C27 C28 C29 -5.2(6) .
C27 N5 C23 C24 -0.9(6) .
C27 C28 C29 C30 -179.6(4) .
C28 N6 C32 C31 -1.8(7) .
C28 C29 C30 C31 0.0(8) .
C29 C30 C31 C32 1.1(8) .
C30 C31 C32 N6 -0.2(8) .
C32 N6 C28 C27 -179.4(3) .
C32 N6 C28 C29 2.9(6) .
C33 N7 C37 C36 -1.2(6) .
C33 N7 C37 C38 176.1(3) .
C33 C34 C35 C36 -0.9(7) .
C34 C35 C36 C37 -0.6(7) .
C35 C36 C37 N7 1.7(6) .
C35 C36 C37 C38 -175.4(4) .
C36 C37 C38 N8 -174.3(4) .
C36 C37 C38 C39 6.5(6) .
C37 N7 C33 C34 -0.5(6) .
C37 C38 C39 C40 176.5(4) .
C38 N8 C42 C41 -0.3(6) .
C38 C39 C40 C41 0.3(7) .
C39 C40 C41 C42 1.8(7) .
C40 C41 C42 N8 -1.9(7) .
C42 N8 C38 C37 -176.6(3) .
C42 N8 C38 C39 2.6(6) .
