#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504316.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_4504316
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Isomerism in Coordination Complexes and Polymers Derived from
 Bispyridylurea Ligands:  Effect of Solvents, Conformational
 Flexibility, and Positional Isomerism of the Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2096
_journal_paper_doi               10.1021/cg070301l
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C30 H33 Cd N11 O12'
_chemical_formula_weight         852.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.1088(12)
_cell_length_b                   34.334(2)
_cell_length_c                   20.1564(12)
_cell_measurement_temperature    100(2)
_cell_volume                     14608.3(15)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20798
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             6944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0294
_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)+(0.0592P)²+18.0334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4149
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070301l-file003.cif
_cod_data_source_block           kb437b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        14608.2(15)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4504316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.873739(15) 0.126574(9) 0.58033(3) 0.01429(8) Uani 1 1 d . . .
N1 N 0.92723(15) 0.08683(9) 0.50753(18) 0.0156(7) Uani 1 1 d . . .
C2 C 0.97464(19) 0.06471(12) 0.5306(2) 0.0177(8) Uani 1 1 d . . .
H2 H 0.9773 0.0609 0.5772 0.021 Uiso 1 1 calc R . .
C3 C 1.0198(2) 0.04708(12) 0.4914(2) 0.0162(8) Uani 1 1 d . . .
H3 H 1.0525 0.0317 0.5105 0.019 Uiso 1 1 calc R . .
C4 C 1.01610(19) 0.05243(11) 0.4221(2) 0.0146(7) Uani 1 1 d . . .
C5 C 0.9660(2) 0.07538(12) 0.3978(2) 0.0181(8) Uani 1 1 d . . .
H5 H 0.9615 0.0796 0.3514 0.022 Uiso 1 1 calc R . .
C6 C 0.92331(18) 0.09179(11) 0.4419(2) 0.0163(8) Uani 1 1 d . . .
H6 H 0.8898 0.1072 0.4247 0.020 Uiso 1 1 calc R . .
N7 N 1.05627(15) 0.03595(10) 0.37627(18) 0.0185(7) Uani 1 1 d . . .
H7 H 1.0480 0.0403 0.3341 0.022 Uiso 1 1 calc R . .
C8 C 1.10878(19) 0.01304(12) 0.3908(2) 0.0167(8) Uani 1 1 d . . .
O9 O 1.13212(15) 0.01025(11) 0.44541(17) 0.0244(7) Uani 1 1 d . . .
N10 N 1.13058(15) -0.00639(10) 0.3350(3) 0.0189(7) Uani 1 1 d . . .
H10 H 1.1119 -0.0022 0.2967 0.023 Uiso 1 1 calc R . .
C11 C 1.18122(17) -0.03243(11) 0.3378(2) 0.0159(7) Uani 1 1 d . . .
C12 C 1.23290(18) -0.02705(12) 0.3794(2) 0.0185(8) Uani 1 1 d . . .
H12 H 1.2351 -0.0052 0.4082 0.022 Uiso 1 1 calc R . .
C13 C 1.28123(19) -0.05444(12) 0.3779(2) 0.0195(8) Uani 1 1 d . . .
H13 H 1.3167 -0.0505 0.4062 0.023 Uiso 1 1 calc R . .
N14 N 1.28113(15) -0.08594(9) 0.33938(18) 0.0171(7) Uani 1 1 d . . .
C15 C 1.2315(2) -0.09020(13) 0.2983(2) 0.0218(9) Uani 1 1 d . . .
H15 H 1.2311 -0.1120 0.2694 0.026 Uiso 1 1 calc R . .
C16 C 1.1810(2) -0.06454(14) 0.2957(2) 0.0239(9) Uani 1 1 d . . .
H16 H 1.1469 -0.0688 0.2658 0.029 Uiso 1 1 calc R . .
N17 N 0.81601(16) 0.16728(10) 0.64905(18) 0.0183(7) Uani 1 1 d . . .
C18 C 0.7660(2) 0.18781(12) 0.6284(2) 0.0205(8) Uani 1 1 d . . .
H18 H 0.7609 0.1914 0.5819 0.025 Uiso 1 1 calc R . .
C19 C 0.7212(2) 0.20414(12) 0.6698(2) 0.0196(9) Uani 1 1 d . . .
H19 H 0.6861 0.2180 0.6524 0.024 Uiso 1 1 calc R . .
C20 C 0.7291(2) 0.19961(12) 0.7383(2) 0.0173(8) Uani 1 1 d . . .
C21 C 0.7808(2) 0.17810(13) 0.7605(2) 0.0196(8) Uani 1 1 d . . .
H21 H 0.7872 0.1741 0.8067 0.024 Uiso 1 1 calc R . .
C22 C 0.82240(19) 0.16276(12) 0.7154(2) 0.0200(8) Uani 1 1 d . . .
H22 H 0.8575 0.1482 0.7315 0.024 Uiso 1 1 calc R . .
N23 N 0.68896(16) 0.21554(10) 0.78588(18) 0.0183(7) Uani 1 1 d . . .
H23 H 0.6992 0.2114 0.8276 0.022 Uiso 1 1 calc R . .
C24 C 0.6351(2) 0.23699(12) 0.7749(2) 0.0179(8) Uani 1 1 d . . .
O25 O 0.60821(15) 0.23956(10) 0.72170(16) 0.0227(7) Uani 1 1 d . . .
N26 N 0.61545(16) 0.25547(9) 0.8322(3) 0.0184(6) Uani 1 1 d . . .
H26 H 0.6373 0.2517 0.8688 0.022 Uiso 1 1 calc R . .
C27 C 0.56239(17) 0.27998(10) 0.8351(2) 0.0158(7) Uani 1 1 d . . .
C28 C 0.50789(18) 0.27298(12) 0.7983(2) 0.0171(8) Uani 1 1 d . . .
H28 H 0.5045 0.2505 0.7711 0.021 Uiso 1 1 calc R . .
C29 C 0.45876(19) 0.29937(12) 0.8022(2) 0.0196(8) Uani 1 1 d . . .
H29 H 0.4218 0.2944 0.7767 0.023 Uiso 1 1 calc R . .
N30 N 0.45982(15) 0.33163(9) 0.83964(18) 0.0183(7) Uani 1 1 d . . .
C31 C 0.5117(2) 0.33696(13) 0.8774(2) 0.0221(9) Uani 1 1 d . . .
H31 H 0.5127 0.3588 0.9064 0.026 Uiso 1 1 calc R . .
C32 C 0.5635(2) 0.31252(13) 0.8763(2) 0.0211(8) Uani 1 1 d . . .
H32 H 0.5994 0.3178 0.9033 0.025 Uiso 1 1 calc R . .
O33 O 0.86907(14) 0.17899(10) 0.49867(17) 0.0313(7) Uani 1 1 d . . .
N34 N 0.82120(15) 0.17537(10) 0.46208(18) 0.0220(7) Uani 1 1 d . . .
O35 O 0.79104(15) 0.14410(10) 0.4659(2) 0.0376(8) Uani 1 1 d . . .
O36 O 0.80460(16) 0.20189(10) 0.42436(18) 0.0337(7) Uani 1 1 d . . .
O37 O 0.91669(13) 0.09518(9) 0.67394(15) 0.0213(6) Uani 1 1 d D . .
O38 O 0.9018(6) 0.1255(4) 0.0898(11) 0.195(10) Uani 1 1 d . . .
O39 O 0.8888(5) 0.1251(2) -0.0176(7) 0.193(7) Uani 1 1 d . . .
N40 N 0.8757(6) 0.1208(2) 0.0436(11) 0.163(9) Uani 1 1 d . . .
C41 C 0.80997(19) 0.10404(11) 0.0483(2) 0.063(2) Uani 1 1 d G . .
C42 C 0.7649(3) 0.10644(13) -0.00190(18) 0.084(3) Uani 1 1 d G . .
H42 H 0.7755 0.1183 -0.0430 0.101 Uiso 1 1 calc R . .
C43 C 0.7045(3) 0.09152(14) 0.0081(2) 0.089(3) Uani 1 1 d G . .
H43 H 0.6737 0.0932 -0.0261 0.106 Uiso 1 1 calc R . .
C44 C 0.68905(17) 0.07420(13) 0.0683(3) 0.063(2) Uani 1 1 d G . .
H44 H 0.6477 0.0640 0.0752 0.076 Uiso 1 1 calc R . .
C45 C 0.73407(19) 0.07179(10) 0.11850(18) 0.0480(14) Uani 1 1 d G . .
H45 H 0.7235 0.0600 0.1596 0.058 Uiso 1 1 calc R . .
C46 C 0.79453(16) 0.08671(11) 0.1085(2) 0.0470(13) Uani 1 1 d G . .
H46 H 0.8253 0.0851 0.1427 0.056 Uiso 1 1 calc R . .
C47 C 0.8053(4) 0.0532(2) 0.7904(4) 0.073(2) Uani 1 1 d . . .
H47A H 0.8105 0.0776 0.7659 0.109 Uiso 1 1 calc R . .
H47B H 0.8327 0.0535 0.8297 0.109 Uiso 1 1 calc R . .
H47C H 0.7611 0.0504 0.8043 0.109 Uiso 1 1 calc R . .
C48 C 0.8235(4) 0.01930(19) 0.7464(5) 0.073(2) Uani 1 1 d . . .
H48A H 0.8192 -0.0055 0.7710 0.087 Uiso 1 1 calc R . .
H48B H 0.7955 0.0183 0.7070 0.087 Uiso 1 1 calc R . .
O49 O 0.8869(2) 0.02486(12) 0.7266(3) 0.0527(11) Uani 1 1 d D . .
N50 N 0.9986(3) 0.04507(10) 0.2048(3) 0.0437(10) Uani 1 1 d . . .
O51 O 1.0395(4) 0.0506(2) 0.1775(4) 0.0266(16) Uiso 0.45 1 d P A 1
O53 O 0.9392(3) 0.0563(2) 0.1716(4) 0.0380(16) Uiso 0.52 1 d P A 1
O55 O 0.9798(3) 0.03396(18) 0.2606(3) 0.0277(13) Uiso 0.55 1 d P . 1
O52 O 1.0181(3) 0.03056(18) 0.1497(3) 0.0295(13) Uiso 0.55 1 d P A 2
O54 O 0.9541(4) 0.0458(2) 0.2282(4) 0.0328(17) Uiso 0.48 1 d P A 2
O56 O 1.0573(3) 0.0529(2) 0.2410(4) 0.0241(14) Uiso 0.45 1 d P A 2
H37A H 0.9507(19) 0.1012(17) 0.683(3) 0.039(17) Uiso 1 1 d D . .
H37B H 0.907(3) 0.0734(11) 0.680(3) 0.038(16) Uiso 1 1 d D . .
H49 H 0.900(4) 0.007(2) 0.706(5) 0.09(3) Uiso 1 1 d 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'
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 N17 176.90(15) . .
N1 Cd1 N30 91.71(12) . 8_644
N17 Cd1 N30 87.34(12) . 8_644
N1 Cd1 O37 92.90(12) . .
N17 Cd1 O37 89.97(11) . .
N30 Cd1 O37 85.67(11) 8_644 .
N1 Cd1 N14 87.46(11) . 4_755
N17 Cd1 N14 94.10(12) . 4_755
N30 Cd1 N14 167.64(12) 8_644 4_755
O37 Cd1 N14 82.06(11) . 4_755
N1 Cd1 O33 91.55(12) . .
N17 Cd1 O33 86.40(12) . .
N30 Cd1 O33 120.50(11) 8_644 .
O37 Cd1 O33 153.31(11) . .
N14 Cd1 O33 71.86(11) 4_755 .
C6 N1 C2 117.5(4) . .
C6 N1 Cd1 121.7(3) . .
C2 N1 Cd1 118.8(3) . .
N1 C2 C3 124.4(4) . .
N1 C2 H2 117.8 . .
C3 C2 H2 117.8 . .
C2 C3 C4 118.2(4) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
N7 C4 C5 117.3(4) . .
N7 C4 C3 125.3(4) . .
C5 C4 C3 117.4(4) . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
N1 C6 C5 122.9(4) . .
N1 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
C4 N7 C8 125.6(4) . .
C4 N7 H7 117.2 . .
C8 N7 H7 117.2 . .
O9 C8 N10 124.4(4) . .
O9 C8 N7 124.2(4) . .
N10 C8 N7 111.4(4) . .
C8 N10 C11 122.0(5) . .
C8 N10 H10 119.0 . .
C11 N10 H10 119.0 . .
C12 C11 C16 118.5(3) . .
C12 C11 N10 122.8(4) . .
C16 C11 N10 118.7(4) . .
C13 C12 C11 118.3(4) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
N14 C13 C12 124.2(4) . .
N14 C13 H13 117.9 . .
C12 C13 H13 117.9 . .
C13 N14 C15 116.7(3) . .
C13 N14 Cd1 118.7(3) . 8_744
C15 N14 Cd1 123.3(3) . 8_744
N14 C15 C16 123.7(4) . .
N14 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C15 C16 C11 118.6(4) . .
C15 C16 H16 120.7 . .
C11 C16 H16 120.7 . .
C18 N17 C22 116.6(4) . .
C18 N17 Cd1 123.2(3) . .
C22 N17 Cd1 118.0(3) . .
N17 C18 C19 124.5(4) . .
N17 C18 H18 117.8 . .
C19 C18 H18 117.8 . .
C18 C19 C20 118.0(4) . .
C18 C19 H19 121.0 . .
C20 C19 H19 121.0 . .
C21 C20 N23 117.6(4) . .
C21 C20 C19 118.1(4) . .
N23 C20 C19 124.3(4) . .
C22 C21 C20 119.5(4) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N17 C22 C21 123.3(4) . .
N17 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C24 N23 C20 127.1(4) . .
C24 N23 H23 116.4 . .
C20 N23 H23 116.4 . .
O25 C24 N23 124.6(4) . .
O25 C24 N26 124.3(4) . .
N23 C24 N26 111.1(4) . .
C24 N26 C27 123.3(5) . .
C24 N26 H26 118.3 . .
C27 N26 H26 118.3 . .
C28 C27 C32 118.1(3) . .
C28 C27 N26 122.4(4) . .
C32 C27 N26 119.5(4) . .
C29 C28 C27 118.6(4) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
N30 C29 C28 124.2(4) . .
N30 C29 H29 117.9 . .
C28 C29 H29 117.9 . .
C29 N30 C31 116.4(3) . .
C29 N30 Cd1 119.0(3) . 4_655
C31 N30 Cd1 124.5(3) . 4_655
N30 C31 C32 123.6(4) . .
N30 C31 H31 118.2 . .
C32 C31 H31 118.2 . .
C31 C32 C27 119.0(4) . .
C31 C32 H32 120.5 . .
C27 C32 H32 120.5 . .
N34 O33 Cd1 110.8(3) . .
O36 N34 O35 121.7(4) . .
O36 N34 O33 121.0(4) . .
O35 N34 O33 117.3(4) . .
Cd1 O37 H37A 116(5) . .
Cd1 O37 H37B 117(5) . .
H37A O37 H37B 118(6) . .
O38 N40 O39 134.2(17) . .
O38 N40 C41 117.9(17) . .
O39 N40 C41 107.9(19) . .
C42 C41 C46 120.0 . .
C42 C41 N40 124.2(9) . .
C46 C41 N40 115.7(9) . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O49 C48 C47 107.6(6) . .
O49 C48 H48A 110.2 . .
C47 C48 H48A 110.2 . .
O49 C48 H48B 110.2 . .
C47 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C48 O49 H49 112(6) . .
O51 N50 O54 166.7(8) . .
O51 N50 O55 142.6(9) . 1
O51 N50 O55 142.6(9) . .
O54 N50 O52 133.0(8) . .
O55 N50 O52 139.4(4) 1 .
O55 N50 O52 139.4(4) . .
O51 N50 O56 61.9(6) . .
O54 N50 O56 121.9(7) . .
O55 N50 O56 82.9(6) 1 .
O55 N50 O56 82.9(6) . .
O52 N50 O56 103.4(6) . .
O51 N50 O53 114.6(7) . .
O54 N50 O53 55.8(6) . .
O55 N50 O53 102.6(6) 1 .
O55 N50 O53 102.6(6) . .
O52 N50 O53 88.9(6) . .
O56 N50 O53 154.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.300(3) .
Cd1 N17 2.315(3) .
Cd1 N30 2.351(3) 8_644
Cd1 O37 2.355(3) .
Cd1 N14 2.392(3) 4_755
Cd1 O33 2.441(3) .
N1 C6 1.337(5) .
N1 C2 1.340(5) .
C2 C3 1.378(6) .
C2 H2 0.9500 .
C3 C4 1.410(6) .
C3 H3 0.9500 .
C4 N7 1.376(5) .
C4 C5 1.407(6) .
C5 C6 1.386(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
N7 C8 1.391(5) .
N7 H7 0.8800 .
C8 O9 1.209(5) .
C8 N10 1.386(6) .
N10 C11 1.395(5) .
N10 H10 0.8800 .
C11 C12 1.388(6) .
C11 C16 1.392(6) .
C12 C13 1.388(6) .
C12 H12 0.9500 .
C13 N14 1.332(5) .
C13 H13 0.9500 .
N14 C15 1.343(5) .
N14 Cd1 2.392(3) 8_744
C15 C16 1.385(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N17 C18 1.336(6) .
N17 C22 1.354(6) .
C18 C19 1.381(6) .
C18 H18 0.9500 .
C19 C20 1.398(6) .
C19 H19 0.9500 .
C20 C21 1.392(6) .
C20 N23 1.392(5) .
C21 C22 1.370(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
N23 C24 1.372(5) .
N23 H23 0.8800 .
C24 O25 1.216(5) .
C24 N26 1.383(7) .
N26 C27 1.402(5) .
N26 H26 0.8800 .
C27 C28 1.389(5) .
C27 C32 1.393(6) .
C28 C29 1.379(5) .
C28 H28 0.9500 .
C29 N30 1.341(5) .
C29 H29 0.9500 .
N30 C31 1.346(5) .
N30 Cd1 2.351(3) 4_655
C31 C32 1.379(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
O33 N34 1.257(4) .
N34 O36 1.237(5) .
N34 O35 1.251(5) .
O37 H37A 0.77(4) .
O37 H37B 0.78(4) .
O38 N40 1.09(3) .
O39 N40 1.27(2) .
N40 C41 1.504(13) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.513(10) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 O49 1.409(8) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O49 H49 0.80(4) .
N50 O51 1.042(9) .
N50 O54 1.051(9) .
N50 O55 1.251(8) 1
N50 O55 1.251(8) .
N50 O52 1.285(8) .
N50 O56 1.462(10) .
N50 O53 1.475(10) .
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
O49 H49 O36 0.80(4) 2.21(5) 2.985(5) 165(11) 16_645
O37 H37A O35 0.77(4) 2.02(4) 2.782(4) 168(6) 3
N26 H26 O52 0.88 2.31 2.938(8) 127.9 12_655
N26 H26 O53 0.88 2.51 3.188(9) 134.6 11_455
N23 H23 O53 0.88 2.00 2.836(9) 158.1 11_455
N23 H23 O52 0.88 2.07 2.841(7) 145.2 11_455
N10 H10 O55 0.88 2.34 2.929(7) 124.6 2_755
N7 H7 O55 0.88 2.08 2.837(7) 143.9 1
