#------------------------------------------------------------------------------
#$Date: 2015-12-06 07:55:39 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170778 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513613.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_4513613
loop_
_publ_author_name
'Husain, Ahmad'
'Parveen, Rumana'
'Dastidar, Parthasarathi'
_publ_section_title
;
 New Series of ZnII/CdIIMixed Ligand Coordination Polymers: Toward the
 Design of Metallogels
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5075
_journal_paper_doi               10.1021/acs.cgd.5b01044
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C38 H28 Cd2 N6 O12, H2 O, O'
_chemical_formula_sum            'C38 H30 Cd2 N6 O14'
_chemical_formula_weight         1019.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.199(5)
_cell_angle_beta                 103.875(5)
_cell_angle_gamma                103.151(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1554(6)
_cell_length_b                   11.9247(8)
_cell_length_c                   17.3021(13)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.39
_cell_volume                     1900.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.263
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6380
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             7463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01044_si_008.cif
_cod_data_source_block           CP7
_cod_depositor_comments
'Adding full bibliography for 4513613--4513620.cif.'
_cod_database_code               4513613
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.56544(4) -0.32383(4) 0.64589(3) 0.03103(17) Uani 1 1 d . .
O1 O 0.6684(5) -1.3232(4) 0.3057(3) 0.0593(15) Uani 1 1 d . .
H1 H 0.6433 -1.3594 0.3375 0.071 Uiso 1 1 calc R U
N1 N 0.9104(6) -0.8352(5) 0.4586(4) 0.0407(14) Uani 1 1 d . .
C1 C 0.7286(7) -1.2040(6) 0.3469(5) 0.0421(18) Uani 1 1 d . .
Cd2 Cd 0.94269(5) 0.72175(4) 0.83315(3) 0.03213(17) Uani 1 1 d . .
O2 O 1.3668(4) -0.5016(4) 0.6146(3) 0.0460(13) Uani 1 1 d . .
N2 N 0.8623(5) -0.7917(5) 0.5139(4) 0.0381(14) Uani 1 1 d . .
C2 C 0.7748(8) -1.1295(7) 0.3021(5) 0.052(2) Uani 1 1 d . .
H2 H 0.7645 -1.1605 0.2462 0.063 Uiso 1 1 calc R U
O3 O 1.3332(4) -0.3227(4) 0.6354(3) 0.0418(12) Uani 1 1 d . .
N3 N 0.6456(5) -0.1189(4) 0.6776(3) 0.0329(13) Uani 1 1 d . .
C3 C 0.8374(8) -1.0067(6) 0.3410(5) 0.049(2) Uani 1 1 d . .
H3 H 0.8720 -0.9557 0.3119 0.059 Uiso 1 1 calc R U
O4 O 0.8630(4) -0.3010(4) 0.6897(3) 0.0351(11) Uani 1 1 d . .
N4 N 0.8648(6) 0.5170(4) 0.8071(3) 0.0368(14) Uani 1 1 d . .
C4 C 0.8473(7) -0.9623(6) 0.4228(4) 0.0386(17) Uani 1 1 d . .
O5 O 0.6797(4) -0.4555(4) 0.6108(3) 0.0438(13) Uani 1 1 d . .
N5 N 0.6425(5) 1.1906(5) 0.9535(3) 0.0345(13) Uani 1 1 d . .
C5 C 0.7997(7) -1.0382(6) 0.4671(4) 0.0416(18) Uani 1 1 d . .
H5 H 0.8076 -1.0073 0.5226 0.050 Uiso 1 1 calc R U
O6 O 0.5230(5) -0.3350(5) 0.5040(3) 0.0573(14) Uani 1 1 d D .
H6A H 0.4786 -0.2833 0.4909 0.086 Uiso 1 1 d DR U
H6B H 0.4699 -0.4070 0.4733 0.086 Uiso 1 1 d DR U
N6 N 0.5700(5) 1.2472(4) 0.9860(3) 0.0350(13) Uani 1 1 d . .
C6 C 0.7400(7) -1.1606(6) 0.4288(5) 0.0442(19) Uani 1 1 d . .
H6 H 0.7084 -1.2121 0.4584 0.053 Uiso 1 1 calc R U
O7 O 1.0475(5) 0.7449(5) 0.9783(3) 0.0473(13) Uani 1 1 d D .
H7A H 1.135(2) 0.756(7) 1.002(4) 0.071 Uiso 1 1 d D U
H7B H 1.016(6) 0.787(6) 1.011(3) 0.071 Uiso 1 1 d D U
C7 C 0.9298(6) -0.6669(5) 0.5524(4) 0.0321(16) Uani 1 1 d . .
O8 O 0.8180(4) 0.8352(4) 0.8804(3) 0.0380(12) Uani 1 1 d . .
C8 C 1.0728(6) -0.6116(5) 0.5650(4) 0.0321(16) Uani 1 1 d . .
H8 H 1.1286 -0.6572 0.5471 0.039 Uiso 1 1 calc R U
O9 O 0.6329(4) 0.6941(4) 0.7876(3) 0.0367(11) Uani 1 1 d . .
C9 C 1.1331(6) -0.4899(5) 0.6039(4) 0.0293(15) Uani 1 1 d . .
O10 O 0.1674(4) 0.7251(4) 0.8290(3) 0.0390(12) Uani 1 1 d . .
C10 C 1.0489(6) -0.4226(5) 0.6297(4) 0.0303(15) Uani 1 1 d . .
H10 H 1.0881 -0.3406 0.6552 0.036 Uiso 1 1 calc R U
O11 O 0.1276(4) 0.9019(4) 0.8516(3) 0.0410(12) Uani 1 1 d . .
C11 C 0.9067(6) -0.4765(5) 0.6180(4) 0.0263(14) Uani 1 1 d . .
O12 O 0.7708(6) 1.7401(4) 1.1136(3) 0.0649(16) Uani 1 1 d . .
H12 H 0.8298 1.7712 1.0934 0.078 Uiso 1 1 calc R U
C12 C 0.8503(6) -0.5993(5) 0.5819(4) 0.0328(16) Uani 1 1 d . .
H12A H 0.7568 -0.6365 0.5776 0.039 Uiso 1 1 calc R U
O13 O 0.9132(6) 1.8993(4) 1.0510(3) 0.0544(14) Uani 1 1 d D .
H13A H 0.862(7) 1.883(6) 1.0012(16) 0.082 Uiso 1 1 d D U
H13B H 0.914(8) 1.969(3) 1.077(4) 0.082 Uiso 1 1 d D U
C13 C 1.2873(7) -0.4330(6) 0.6179(4) 0.0332(16) Uani 1 1 d . .
O14 O 0.4282(6) -0.1261(5) 0.4758(4) 0.0764(18) Uani 1 1 d . .
C14 C 0.8118(7) -0.4044(6) 0.6409(4) 0.0309(15) Uani 1 1 d . .
C15 C 0.7807(8) -0.0560(6) 0.7003(5) 0.052(2) Uani 1 1 d . .
H15 H 0.8476 -0.0976 0.6988 0.063 Uiso 1 1 calc R U
C16 C 0.8279(7) 0.0670(6) 0.7260(5) 0.057(2) Uani 1 1 d . .
H16 H 0.9244 0.1062 0.7410 0.069 Uiso 1 1 calc R U
C17 C 0.7325(7) 0.1331(5) 0.7297(4) 0.0343(16) Uani 1 1 d . .
C18 C 0.5926(8) 0.0670(6) 0.7060(5) 0.0465(19) Uani 1 1 d . .
H18 H 0.5235 0.1065 0.7066 0.056 Uiso 1 1 calc R U
C19 C 0.5527(8) -0.0553(6) 0.6816(5) 0.0461(19) Uani 1 1 d . .
H19 H 0.4569 -0.0965 0.6671 0.055 Uiso 1 1 calc R U
C20 C 0.9585(7) 0.4554(6) 0.8067(5) 0.049(2) Uani 1 1 d . .
H20 H 1.0544 0.4975 0.8231 0.058 Uiso 1 1 calc R U
C21 C 0.9204(7) 0.3338(6) 0.7834(5) 0.054(2) Uani 1 1 d . .
H21 H 0.9904 0.2951 0.7850 0.065 Uiso 1 1 calc R U
C22 C 0.7792(7) 0.2660(6) 0.7573(4) 0.0352(16) Uani 1 1 d . .
C23 C 0.6841(8) 0.3310(6) 0.7564(5) 0.049(2) Uani 1 1 d . .
H23 H 0.5874 0.2910 0.7380 0.058 Uiso 1 1 calc R U
C24 C 0.7288(8) 0.4543(6) 0.7822(5) 0.047(2) Uani 1 1 d . .
H24 H 0.6612 0.4954 0.7821 0.056 Uiso 1 1 calc R U
C25 C 0.6859(7) 0.7930(5) 0.8404(4) 0.0301(15) Uani 1 1 d . .
C26 C 0.5949(6) 0.8717(5) 0.8607(4) 0.0260(14) Uani 1 1 d . .
C27 C 0.6553(6) 0.9936(5) 0.8986(4) 0.0305(15) Uani 1 1 d . .
H27 H 0.7529 1.0271 0.9125 0.037 Uiso 1 1 calc R U
C28 C 0.5701(6) 1.0659(5) 0.9160(4) 0.0260(14) Uani 1 1 d . .
C29 C 0.4257(6) 1.0152(5) 0.8960(4) 0.0317(16) Uani 1 1 d . .
H29 H 0.3689 1.0638 0.9073 0.038 Uiso 1 1 calc R U
C30 C 0.3646(6) 0.8948(5) 0.8600(4) 0.0278(14) Uani 1 1 d . .
C31 C 0.4499(6) 0.8229(5) 0.8413(4) 0.0276(15) Uani 1 1 d . .
H31 H 0.4087 0.7412 0.8156 0.033 Uiso 1 1 calc R U
C32 C 0.2091(6) 0.8356(6) 0.8450(4) 0.0319(15) Uani 1 1 d . .
C33 C 0.6328(6) 1.3730(5) 1.0178(4) 0.0321(16) Uani 1 1 d D .
C34 C 0.7328(7) 1.4391(5) 0.9903(4) 0.0394(17) Uani 1 1 d D .
H34 H 0.7678 1.4005 0.9507 0.047 Uiso 1 1 calc R U
C35 C 0.7807(7) 1.5620(5) 1.0215(4) 0.0442(18) Uani 1 1 d D .
H35 H 0.8478 1.6068 1.0030 0.053 Uiso 1 1 calc R U
C36 C 0.7288(7) 1.6184(6) 1.0803(4) 0.0438(18) Uani 1 1 d D .
C37 C 0.6308(7) 1.5533(5) 1.1096(4) 0.0442(19) Uani 1 1 d D .
H37 H 0.5998 1.5917 1.1513 0.053 Uiso 1 1 calc R U
C38 C 0.5799(7) 1.4312(5) 1.0762(4) 0.0430(18) Uani 1 1 d D .
H38 H 0.5094 1.3871 1.0928 0.052 Uiso 1 1 calc R U
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_1
_geom_angle_site_symmetry_3
O5 Cd1 N3 127.73(17) . .
O5 Cd1 O3 138.06(16) . 1_455
N3 Cd1 O3 92.58(17) . 1_455
O5 Cd1 O9 96.46(16) . 1_545
N3 Cd1 O9 88.45(17) . 1_545
O3 Cd1 O9 95.59(16) 1_455 1_545
O5 Cd1 O6 80.46(18) . .
N3 Cd1 O6 89.35(19) . .
O3 Cd1 O6 90.15(17) 1_455 .
O9 Cd1 O6 173.94(15) 1_545 .
O5 Cd1 O2 84.06(15) . 1_455
N3 Cd1 O2 147.78(16) . 1_455
O3 Cd1 O2 55.22(14) 1_455 1_455
O9 Cd1 O2 93.39(16) 1_545 1_455
O6 Cd1 O2 91.48(17) . 1_455
O5 Cd1 C13 111.55(18) . 1_455
N3 Cd1 C13 119.69(19) . 1_455
O3 Cd1 C13 27.12(16) 1_455 1_455
O9 Cd1 C13 95.67(17) 1_545 1_455
O6 Cd1 C13 90.32(18) . 1_455
O2 Cd1 C13 28.11(16) 1_455 1_455
C1 O1 H1 109.5 . .
N2 N1 C4 113.4(5) . .
O1 C1 C6 121.4(7) . .
O1 C1 C2 117.1(7) . .
C6 C1 C2 121.5(7) . .
O8 Cd2 O10 142.70(15) . 1_655
O8 Cd2 N4 120.22(18) . .
O10 Cd2 N4 94.32(17) 1_655 .
O8 Cd2 O4 101.48(15) . 1_565
O10 Cd2 O4 91.80(16) 1_655 1_565
N4 Cd2 O4 89.40(17) . 1_565
O8 Cd2 O7 83.36(16) . .
O10 Cd2 O7 82.37(16) 1_655 .
N4 Cd2 O7 90.96(18) . .
O4 Cd2 O7 174.16(14) 1_565 .
O8 Cd2 O11 88.96(15) . 1_655
O10 Cd2 O11 55.87(14) 1_655 1_655
N4 Cd2 O11 150.18(17) . 1_655
O4 Cd2 O11 90.61(15) 1_565 1_655
O7 Cd2 O11 86.19(17) . 1_655
O8 Cd2 C32 116.29(17) . 1_655
O10 Cd2 C32 27.45(16) 1_655 1_655
N4 Cd2 C32 121.76(19) . 1_655
O4 Cd2 C32 92.52(17) 1_565 1_655
O7 Cd2 C32 82.34(18) . 1_655
O11 Cd2 C32 28.46(16) 1_655 1_655
C13 O2 Cd1 88.0(4) . 1_655
N1 N2 C7 113.5(5) . .
C1 C2 C3 119.5(7) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C13 O3 Cd1 93.8(4) . 1_655
C15 N3 C19 116.1(5) . .
C15 N3 Cd1 124.6(4) . .
C19 N3 Cd1 119.1(4) . .
C4 C3 C2 119.3(7) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C14 O4 Cd2 119.0(4) . 1_545
C24 N4 C20 117.1(6) . .
C24 N4 Cd2 123.6(4) . .
C20 N4 Cd2 118.8(4) . .
C3 C4 C5 120.6(6) . .
C3 C4 N1 116.4(6) . .
C5 C4 N1 123.0(6) . .
C14 O5 Cd1 108.7(4) . .
N6 N5 C28 113.3(5) . .
C4 C5 C6 120.1(6) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
Cd1 O6 H6A 111.0 . .
Cd1 O6 H6B 110.3 . .
H6A O6 H6B 107.9 . .
N5 N6 C33 115.3(5) . .
C1 C6 C5 119.0(7) . .
C1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
Cd2 O7 H7A 125(5) . .
Cd2 O7 H7B 115(5) . .
H7A O7 H7B 109(4) . .
C12 C7 C8 118.7(5) . .
C12 C7 N2 117.6(5) . .
C8 C7 N2 123.6(5) . .
C25 O8 Cd2 111.9(4) . .
C9 C8 C7 121.0(5) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C25 O9 Cd1 122.1(4) . 1_565
C10 C9 C8 119.1(6) . .
C10 C9 C13 120.9(5) . .
C8 C9 C13 120.0(5) . .
C32 O10 Cd2 93.8(4) . 1_455
C9 C10 C11 120.5(6) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C32 O11 Cd2 87.1(4) . 1_455
C10 C11 C12 119.2(5) . .
C10 C11 C14 121.4(5) . .
C12 C11 C14 119.3(5) . .
C36 O12 H12 109.5 . .
C7 C12 C11 121.3(6) . .
C7 C12 H12A 119.4 . .
C11 C12 H12A 119.4 . .
H13A O13 H13B 108(4) . .
O3 C13 O2 122.9(6) . .
O3 C13 C9 119.3(5) . .
O2 C13 C9 117.7(6) . .
O3 C13 Cd1 59.1(3) . 1_655
O2 C13 Cd1 63.9(3) . 1_655
C9 C13 Cd1 178.3(5) . 1_655
O4 C14 O5 122.9(5) . .
O4 C14 C11 120.6(6) . .
O5 C14 C11 116.5(5) . .
N3 C15 C16 123.9(6) . .
N3 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C15 C16 C17 120.3(6) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 115.4(6) . .
C18 C17 C22 122.6(6) . .
C16 C17 C22 122.0(6) . .
C19 C18 C17 121.4(7) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
N3 C19 C18 123.0(7) . .
N3 C19 H19 118.5 . .
C18 C19 H19 118.5 . .
N4 C20 C21 122.8(7) . .
N4 C20 H20 118.6 . .
C21 C20 H20 118.6 . .
C20 C21 C22 121.4(7) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C23 C22 C21 115.0(6) . .
C23 C22 C17 121.7(6) . .
C21 C22 C17 123.3(6) . .
C22 C23 C24 121.2(7) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
N4 C24 C23 122.5(6) . .
N4 C24 H24 118.7 . .
C23 C24 H24 118.7 . .
O9 C25 O8 123.5(5) . .
O9 C25 C26 120.7(6) . .
O8 C25 C26 115.8(5) . .
C31 C26 C27 119.3(5) . .
C31 C26 C25 120.2(5) . .
C27 C26 C25 120.5(5) . .
C26 C27 C28 120.1(6) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 119.6(5) . .
C29 C28 N5 124.8(5) . .
C27 C28 N5 115.6(5) . .
C30 C29 C28 121.1(5) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 119.1(5) . .
C29 C30 C32 122.0(5) . .
C31 C30 C32 118.7(5) . .
C26 C31 C30 120.8(5) . .
C26 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
O10 C32 O11 123.0(6) . .
O10 C32 C30 118.3(5) . .
O11 C32 C30 118.6(5) . .
O10 C32 Cd2 58.8(3) . 1_455
O11 C32 Cd2 64.4(3) . 1_455
C30 C32 Cd2 173.6(5) . 1_455
C34 C33 C38 119.7(6) . .
C34 C33 N6 124.4(5) . .
C38 C33 N6 115.7(5) . .
C35 C34 C33 119.9(6) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 119.7(6) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
O12 C36 C35 122.9(6) . .
O12 C36 C37 116.1(6) . .
C35 C36 C37 121.0(6) . .
C38 C37 C36 119.0(6) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C37 C38 C33 120.6(6) . .
C37 C38 H38 119.7 . .
C33 C38 H38 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.224(4) .
Cd1 N3 2.291(5) .
Cd1 O3 2.325(4) 1_455
Cd1 O9 2.331(5) 1_545
Cd1 O6 2.358(5) .
Cd1 O2 2.430(4) 1_455
Cd1 C13 2.704(6) 1_455
O1 C1 1.367(8) .
O1 H1 0.8200 .
N1 N2 1.247(7) .
N1 C4 1.435(8) .
C1 C6 1.369(9) .
C1 C2 1.373(9) .
Cd2 O8 2.216(4) .
Cd2 O10 2.292(4) 1_655
Cd2 N4 2.297(5) .
Cd2 O4 2.353(4) 1_565
Cd2 O7 2.409(5) .
Cd2 O11 2.414(4) 1_655
Cd2 C32 2.674(6) 1_655
O2 C13 1.275(7) .
O2 Cd1 2.430(4) 1_655
N2 C7 1.423(7) .
C2 C3 1.399(9) .
C2 H2 0.9300 .
O3 C13 1.235(7) .
O3 Cd1 2.325(4) 1_655
N3 C15 1.322(8) .
N3 C19 1.344(8) .
C3 C4 1.372(9) .
C3 H3 0.9300 .
O4 C14 1.250(7) .
O4 Cd2 2.353(4) 1_545
N4 C24 1.326(8) .
N4 C20 1.328(8) .
C4 C5 1.383(9) .
O5 C14 1.265(7) .
N5 N6 1.257(6) .
N5 C28 1.428(7) .
C5 C6 1.390(9) .
C5 H5 0.9300 .
O6 H6A 0.8782 .
O6 H6B 0.8771 .
N6 C33 1.417(7) .
C6 H6 0.9300 .
O7 H7A 0.849(10) .
O7 H7B 0.848(10) .
C7 C12 1.372(8) .
C7 C8 1.394(8) .
O8 C25 1.278(7) .
C8 C9 1.386(8) .
C8 H8 0.9300 .
O9 C25 1.239(7) .
O9 Cd1 2.331(4) 1_565
C9 C10 1.386(8) .
C9 C13 1.495(8) .
O10 C32 1.235(7) .
O10 Cd2 2.292(4) 1_455
C10 C11 1.386(8) .
C10 H10 0.9300 .
O11 C32 1.276(7) .
O11 Cd2 2.414(4) 1_455
C11 C12 1.386(8) .
C11 C14 1.497(8) .
O12 C36 1.366(7) .
O12 H12 0.8200 .
C12 H12A 0.9300 .
O13 H13A 0.849(10) .
O13 H13B 0.852(10) .
C13 Cd1 2.704(6) 1_655
C15 C16 1.371(9) .
C15 H15 0.9300 .
C16 C17 1.386(8) .
C16 H16 0.9300 .
C17 C18 1.372(9) .
C17 C22 1.481(8) .
C18 C19 1.363(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.356(9) .
C20 H20 0.9300 .
C21 C22 1.385(9) .
C21 H21 0.9300 .
C22 C23 1.369(9) .
C23 C24 1.375(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.506(8) .
C26 C31 1.383(7) .
C26 C27 1.384(8) .
C27 C28 1.392(8) .
C27 H27 0.9300 .
C28 C29 1.379(8) .
C29 C30 1.366(8) .
C29 H29 0.9300 .
C30 C31 1.394(7) .
C30 C32 1.510(8) .
C31 H31 0.9300 .
C32 Cd2 2.674(6) 1_455
C33 C34 1.380(6) .
C33 C38 1.387(6) .
C34 C35 1.376(7) .
C34 H34 0.9300 .
C35 C36 1.376(7) .
C35 H35 0.9300 .
C36 C37 1.381(7) .
C37 C38 1.371(7) .
C37 H37 0.9300 .
C38 H38 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
O1 H1 O2 0.82 2.00 2.740(7) 150.5 2_736
C2 H2 O12 0.93 2.37 3.289(9) 168.5 1_524
O6 H6A O14 0.88 2.10 2.957(8) 164.2 .
O6 H6B O5 0.88 1.98 2.833(7) 164.6 2_646
C6 H6 O6 0.93 2.50 3.363(9) 154.0 1_545
O7 H7A N5 0.849(10) 2.10(2) 2.937(7) 168(8) 2_777
O7 H7B O13 0.848(10) 1.99(3) 2.797(7) 159(7) 1_545
O12 H12 O13 0.82 1.94 2.690(8) 151.3 .
O13 H13A O8 0.849(10) 1.96(3) 2.753(7) 156(7) 1_565
O13 H13B O11 0.852(10) 1.96(3) 2.779(6) 162(8) 2_687
C15 H15 O4 0.93 2.44 3.198(8) 138.6 .
C19 H19 O3 0.93 2.58 3.257(8) 130.1 1_455
C24 H24 O9 0.93 2.44 3.214(8) 141.3 .
C35 H35 O7 0.93 2.49 3.411(8) 170.4 1_565
C37 H37 O1 0.93 2.51 3.293(8) 142.2 1_586
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
C4 N1 N2 C7 177.0(6) .
O1 C1 C2 C3 -179.9(6) .
C6 C1 C2 C3 1.2(11) .
C1 C2 C3 C4 -2.1(11) .
C2 C3 C4 C5 1.8(11) .
C2 C3 C4 N1 -178.9(6) .
N2 N1 C4 C3 149.0(6) .
N2 N1 C4 C5 -31.7(9) .
C3 C4 C5 C6 -0.5(11) .
N1 C4 C5 C6 -179.8(6) .
C28 N5 N6 C33 -174.9(5) .
O1 C1 C6 C5 -178.8(6) .
C2 C1 C6 C5 0.1(11) .
C4 C5 C6 C1 -0.5(10) .
N1 N2 C7 C12 149.4(6) .
N1 N2 C7 C8 -33.8(9) .
C12 C7 C8 C9 -2.3(10) .
N2 C7 C8 C9 -179.1(6) .
C7 C8 C9 C10 -0.5(10) .
C7 C8 C9 C13 179.0(6) .
C8 C9 C10 C11 0.8(10) .
C13 C9 C10 C11 -178.7(6) .
C9 C10 C11 C12 1.7(9) .
C9 C10 C11 C14 -176.4(6) .
C8 C7 C12 C11 4.9(10) .
N2 C7 C12 C11 -178.1(6) .
C10 C11 C12 C7 -4.7(10) .
C14 C11 C12 C7 173.4(6) .
Cd1 O3 C13 O2 2.4(7) 1_655
Cd1 O3 C13 C9 179.3(5) 1_655
Cd1 O2 C13 O3 -2.3(7) 1_655
Cd1 O2 C13 C9 -179.2(5) 1_655
C10 C9 C13 O3 -16.2(10) .
C8 C9 C13 O3 164.2(7) .
C10 C9 C13 O2 160.8(6) .
C8 C9 C13 O2 -18.7(10) .
Cd2 O4 C14 O5 98.3(6) 1_545
Cd2 O4 C14 C11 -79.0(6) 1_545
Cd1 O5 C14 O4 7.4(8) .
Cd1 O5 C14 C11 -175.2(4) .
C10 C11 C14 O4 -18.5(9) .
C12 C11 C14 O4 163.5(6) .
C10 C11 C14 O5 164.1(6) .
C12 C11 C14 O5 -14.0(9) .
C19 N3 C15 C16 -0.7(12) .
Cd1 N3 C15 C16 -174.1(6) .
N3 C15 C16 C17 0.3(13) .
C15 C16 C17 C18 -0.2(12) .
C15 C16 C17 C22 179.8(7) .
C16 C17 C18 C19 0.7(11) .
C22 C17 C18 C19 -179.4(7) .
C15 N3 C19 C18 1.2(11) .
Cd1 N3 C19 C18 175.0(6) .
C17 C18 C19 N3 -1.2(12) .
C24 N4 C20 C21 -1.0(12) .
Cd2 N4 C20 C21 -172.8(6) .
N4 C20 C21 C22 0.9(13) .
C20 C21 C22 C23 0.5(11) .
C20 C21 C22 C17 178.7(7) .
C18 C17 C22 C23 -3.7(11) .
C16 C17 C22 C23 176.3(7) .
C18 C17 C22 C21 178.2(7) .
C16 C17 C22 C21 -1.8(11) .
C21 C22 C23 C24 -1.8(11) .
C17 C22 C23 C24 180.0(7) .
C20 N4 C24 C23 -0.3(11) .
Cd2 N4 C24 C23 171.1(6) .
C22 C23 C24 N4 1.7(12) .
Cd1 O9 C25 O8 -104.0(6) 1_565
Cd1 O9 C25 C26 75.5(6) 1_565
Cd2 O8 C25 O9 7.0(8) .
Cd2 O8 C25 C26 -172.6(4) .
O9 C25 C26 C31 20.0(9) .
O8 C25 C26 C31 -160.5(6) .
O9 C25 C26 C27 -159.8(6) .
O8 C25 C26 C27 19.7(9) .
C31 C26 C27 C28 -0.7(10) .
C25 C26 C27 C28 179.1(6) .
C26 C27 C28 C29 0.7(10) .
C26 C27 C28 N5 -178.7(6) .
N6 N5 C28 C29 16.9(9) .
N6 N5 C28 C27 -163.8(6) .
C27 C28 C29 C30 0.5(10) .
N5 C28 C29 C30 179.8(6) .
C28 C29 C30 C31 -1.6(10) .
C28 C29 C30 C32 174.1(6) .
C27 C26 C31 C30 -0.4(9) .
C25 C26 C31 C30 179.8(6) .
C29 C30 C31 C26 1.5(9) .
C32 C30 C31 C26 -174.3(6) .
Cd2 O10 C32 O11 -4.7(7) 1_455
Cd2 O10 C32 C30 173.4(5) 1_455
Cd2 O11 C32 O10 4.4(7) 1_455
Cd2 O11 C32 C30 -173.7(5) 1_455
C29 C30 C32 O10 -164.8(6) .
C31 C30 C32 O10 10.9(9) .
C29 C30 C32 O11 13.4(9) .
C31 C30 C32 O11 -170.9(6) .
N5 N6 C33 C34 24.9(9) .
N5 N6 C33 C38 -159.8(6) .
C38 C33 C34 C35 0.7(10) .
N6 C33 C34 C35 175.8(6) .
C33 C34 C35 C36 0.2(11) .
C34 C35 C36 O12 -179.6(7) .
C34 C35 C36 C37 1.1(12) .
O12 C36 C37 C38 177.3(7) .
C35 C36 C37 C38 -3.2(11) .
C36 C37 C38 C33 4.2(11) .
C34 C33 C38 C37 -3.0(11) .
N6 C33 C38 C37 -178.5(6) .
