#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/24/4512405.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_4512405
loop_
_publ_author_name
'Qin, Ling'
'Jia, Hai-Lang'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Molecular Tectonics of Four-Connected Network Topologies by Regulating
 the Ratios of Tetrahedral and Square-Planar Building Units
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6607
_journal_paper_doi               10.1021/cg501508e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C52 H41 Cd N4 O5'
_chemical_formula_sum            'C52 H41 Cd N4 O5'
_chemical_formula_weight         914.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8305(6)
_cell_length_b                   19.9787(15)
_cell_length_c                   25.7425(19)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.439
_cell_measurement_theta_min      2.182
_cell_volume                     4509.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                5471
_reflns_number_total             7948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501508e_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512404--4512406.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4512405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
C1 C 0.3872(5) 0.0131(2) 0.56744(14) 0.0662(12) Uani 1 1 d .
H1 H 0.3815 -0.0152 0.5386 0.079 Uiso 1 1 calc R
C2 C 0.4333(5) -0.0137(2) 0.61618(14) 0.0657(12) Uani 1 1 d .
H2 H 0.4599 -0.0586 0.6193 0.079 Uiso 1 1 calc R
C3 C 0.4401(4) 0.02574(19) 0.66004(13) 0.0545(10) Uani 1 1 d .
C4 C 0.4016(5) 0.0927(2) 0.65203(15) 0.0780(14) Uani 1 1 d .
H4 H 0.4043 0.1217 0.6804 0.094 Uiso 1 1 calc R
C5 C 0.3602(6) 0.1156(2) 0.60279(16) 0.0811(15) Uani 1 1 d .
H5 H 0.3367 0.1608 0.5986 0.097 Uiso 1 1 calc R
C6 C 0.4848(4) -0.00128(19) 0.71358(13) 0.0511(9) Uani 1 1 d .
C7 C 0.4560(4) -0.0674(2) 0.72500(14) 0.0601(11) Uani 1 1 d .
H7 H 0.4119 -0.0955 0.6986 0.072 Uiso 1 1 calc R
C8 C 0.4916(4) -0.0925(2) 0.77469(14) 0.0595(10) Uani 1 1 d .
H8 H 0.4730 -0.1373 0.7814 0.071 Uiso 1 1 calc R
C9 C 0.5551(4) -0.0513(2) 0.81477(13) 0.0531(10) Uani 1 1 d .
C10 C 0.5849(4) 0.0146(2) 0.80372(14) 0.0582(10) Uani 1 1 d .
H10 H 0.6291 0.0426 0.8301 0.070 Uiso 1 1 calc R
C11 C 0.5495(4) 0.0392(2) 0.75368(14) 0.0573(10) Uani 1 1 d .
H11 H 0.5696 0.0838 0.7468 0.069 Uiso 1 1 calc R
C12 C 0.4686(4) -0.1209(2) 0.88302(13) 0.0561(10) Uani 1 1 d .
C13 C 0.3181(5) -0.1019(2) 0.87699(16) 0.0646(11) Uani 1 1 d .
H13 H 0.2894 -0.0613 0.8610 0.078 Uiso 1 1 calc R
C14 C 0.2095(5) -0.1429(2) 0.89461(16) 0.0657(11) Uani 1 1 d .
H14 H 0.1076 -0.1301 0.8896 0.079 Uiso 1 1 calc R
C15 C 0.2490(4) -0.20297(19) 0.91963(14) 0.0541(10) Uani 1 1 d .
C16 C 0.3989(5) -0.2215(2) 0.92414(15) 0.0719(12) Uani 1 1 d .
H16 H 0.4274 -0.2623 0.9396 0.086 Uiso 1 1 calc R
C17 C 0.5100(5) -0.1813(2) 0.90636(16) 0.0733(13) Uani 1 1 d .
H17 H 0.6114 -0.1950 0.9101 0.088 Uiso 1 1 calc R
C18 C 0.1314(5) -0.2440(2) 0.94129(13) 0.0540(10) Uani 1 1 d .
C19 C 0.0060(5) -0.2143(2) 0.95954(14) 0.0601(11) Uani 1 1 d .
H19 H -0.0058 -0.1680 0.9580 0.072 Uiso 1 1 calc R
C20 C -0.1008(4) -0.2532(2) 0.97990(13) 0.0574(10) Uani 1 1 d .
H20 H -0.1837 -0.2321 0.9920 0.069 Uiso 1 1 calc R
C21 C 0.0297(5) -0.3483(2) 0.96547(15) 0.0676(12) Uani 1 1 d .
H21 H 0.0384 -0.3946 0.9673 0.081 Uiso 1 1 calc R
C22 C 0.1421(5) -0.3125(2) 0.94469(15) 0.0655(11) Uani 1 1 d .
H22 H 0.2244 -0.3347 0.9331 0.079 Uiso 1 1 calc R
C23 C 0.7002(4) -0.0542(2) 0.90348(13) 0.0561(10) Uani 1 1 d .
C24 C 0.6793(5) -0.0505(3) 0.95553(16) 0.0976(18) Uani 1 1 d .
H24 H 0.5853 -0.0619 0.9658 0.117 Uiso 1 1 calc R
C25 C 0.7961(5) -0.0299(3) 0.99281(15) 0.0946(18) Uani 1 1 d .
H25 H 0.7788 -0.0288 1.0277 0.114 Uiso 1 1 calc R
C26 C 0.9374(4) -0.01091(19) 0.97995(14) 0.0554(10) Uani 1 1 d .
C27 C 0.9540(4) -0.01321(18) 0.92698(13) 0.0516(9) Uani 1 1 d .
H27 H 1.0459 0.0004 0.9161 0.062 Uiso 1 1 calc R
C28 C 0.8387(4) -0.03496(18) 0.88997(13) 0.0506(9) Uani 1 1 d .
H28 H 0.8557 -0.0366 0.8550 0.061 Uiso 1 1 calc R
C29 C 0.5055(5) 0.1979(2) 0.45234(13) 0.0538(10) Uani 1 1 d .
C30 C 0.6331(4) 0.23572(19) 0.43348(13) 0.0531(10) Uani 1 1 d .
C31 C 0.6323(5) 0.3048(2) 0.43077(14) 0.0608(11) Uani 1 1 d .
H31 H 0.5529 0.3284 0.4430 0.073 Uiso 1 1 calc R
C32 C 0.7466(5) 0.3395(2) 0.41032(15) 0.0629(11) Uani 1 1 d .
H32 H 0.7418 0.3860 0.4086 0.076 Uiso 1 1 calc R
C33 C 0.8685(4) 0.30657(19) 0.39224(13) 0.0555(10) Uani 1 1 d .
C34 C 0.8751(5) 0.2367(2) 0.39714(15) 0.0641(11) Uani 1 1 d .
H34 H 0.9576 0.2133 0.3869 0.077 Uiso 1 1 calc R
C35 C 0.7594(5) 0.2027(2) 0.41714(14) 0.0634(11) Uani 1 1 d .
H35 H 0.7652 0.1563 0.4199 0.076 Uiso 1 1 calc R
C36 C 0.9864(5) 0.34299(19) 0.36746(14) 0.0580(10) Uani 1 1 d .
C37 C 1.1379(5) 0.3450(2) 0.38874(17) 0.0807(14) Uani 1 1 d .
H37 H 1.1686 0.3220 0.4196 0.097 Uiso 1 1 calc R
C38 C 1.2432(5) 0.3804(2) 0.36486(19) 0.0881(16) Uani 1 1 d .
H38 H 1.3439 0.3824 0.3802 0.106 Uiso 1 1 calc R
C39 C 1.2006(5) 0.4134(2) 0.31808(17) 0.0759(13) Uani 1 1 d .
H39 H 1.2733 0.4370 0.3022 0.091 Uiso 1 1 calc R
C40 C 1.0516(5) 0.4117(2) 0.29479(15) 0.0571(10) Uani 1 1 d .
C41 C 0.9460(5) 0.37682(18) 0.32044(15) 0.0576(10) Uani 1 1 d .
H41 H 0.8446 0.3760 0.3057 0.069 Uiso 1 1 calc R
C42 C 1.0060(4) 0.4450(2) 0.24377(14) 0.0559(10) Uani 1 1 d .
C43 C 1.0671(5) 0.5049(2) 0.23170(16) 0.0792(14) Uani 1 1 d .
H43 H 1.1411 0.5245 0.2556 0.095 Uiso 1 1 calc R
C44 C 1.0223(5) 0.5372(2) 0.18482(17) 0.0806(14) Uani 1 1 d .
H44 H 1.0654 0.5783 0.1780 0.097 Uiso 1 1 calc R
C45 C 0.9143(5) 0.5091(2) 0.14814(15) 0.0583(10) Uani 1 1 d .
C46 C 0.8551(5) 0.4479(2) 0.15920(15) 0.0680(11) Uani 1 1 d .
H46 H 0.7843 0.4274 0.1346 0.082 Uiso 1 1 calc R
C47 C 0.8996(5) 0.4160(2) 0.20669(15) 0.0686(12) Uani 1 1 d .
H47 H 0.8573 0.3748 0.2136 0.082 Uiso 1 1 calc R
C48 C 0.8572(5) 0.5464(2) 0.09901(15) 0.0623(11) Uani 1 1 d .
C49 C 0.1344(12) 0.2601(7) 0.6876(5) 0.291(7) Uani 1 1 d .
H49A H 0.1436 0.3001 0.6675 0.437 Uiso 1 1 d R
H49B H 0.0285 0.2488 0.6870 0.437 Uiso 1 1 d R
H49C H 0.1869 0.2241 0.6727 0.437 Uiso 1 1 d R
C50 C 0.115(2) 0.3079(7) 0.7763(7) 0.513(19) Uani 1 1 d .
H50A H 0.1063 0.3542 0.7666 0.769 Uiso 1 1 d R
H50B H 0.1696 0.3041 0.8107 0.769 Uiso 1 1 d R
H50C H 0.0150 0.2890 0.7762 0.769 Uiso 1 1 d R
C51 C 0.3480(19) 0.2509(9) 0.7580(8) 0.297(16) Uani 1 1 d D
Cd1 Cd 0.27435(3) 0.120887(13) 0.479253(9) 0.05258(12) Uani 1 1 d .
N1 N 0.5825(3) -0.07782(17) 0.86631(11) 0.0620(9) Uani 1 1 d .
N2 N 0.3508(4) 0.07679(16) 0.55950(11) 0.0617(9) Uani 1 1 d .
N3 N -0.0913(4) -0.31943(16) 0.98317(11) 0.0561(8) Uani 1 1 d .
N4 N 0.2124(18) 0.2698(4) 0.7421(4) 0.220(5) Uani 1 1 d D
O1 O 0.3913(3) 0.22798(14) 0.46359(11) 0.0721(8) Uani 1 1 d .
O2 O 0.5173(4) 0.13634(15) 0.45681(12) 0.0836(9) Uani 1 1 d .
O3 O 0.7855(4) 0.51613(15) 0.06194(11) 0.0808(9) Uani 1 1 d .
O4 O 0.8789(4) 0.60749(16) 0.09820(12) 0.0921(11) Uani 1 1 d .
O5 O 0.3975(18) 0.2317(6) 0.7223(6) 0.374(11) Uani 1 1 d .
C52 C 0.4110(12) 0.2630(5) 0.8100(5) 0.297 Uani 1 1 d .
H52D H 0.5176 0.2520 0.8139 0.446 Uiso 1 1 d R
H52E H 0.3598 0.2358 0.8333 0.446 Uiso 1 1 d R
H52F H 0.3986 0.3094 0.8182 0.446 Uiso 1 1 d 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
N2 C1 C2 123.6(4) . .
N2 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 120.3(4) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 116.4(3) . .
C2 C3 C6 122.3(3) . .
C4 C3 C6 121.3(3) . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N2 C5 C4 124.1(4) . .
N2 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C11 C6 C7 118.1(3) . .
C11 C6 C3 121.4(4) . .
C7 C6 C3 120.5(3) . .
C8 C7 C6 121.2(4) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.3(4) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 118.9(3) . .
C10 C9 N1 122.2(3) . .
C8 C9 N1 118.9(3) . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C6 121.2(4) . .
C10 C11 H11 119.4 . .
C6 C11 H11 119.4 . .
C13 C12 C17 119.6(4) . .
C13 C12 N1 120.4(4) . .
C17 C12 N1 119.9(4) . .
C12 C13 C14 120.0(4) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 121.4(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 117.5(4) . .
C16 C15 C18 122.2(4) . .
C14 C15 C18 120.3(4) . .
C15 C16 C17 122.1(4) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C12 C17 C16 119.3(4) . .
C12 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C22 C18 C19 117.2(4) . .
C22 C18 C15 121.9(4) . .
C19 C18 C15 120.9(4) . .
C20 C19 C18 119.9(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
N3 C20 C19 123.2(4) . .
N3 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N3 C21 C22 123.2(4) . .
N3 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C18 C22 C21 119.5(4) . .
C18 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C28 C23 C24 117.4(3) . .
C28 C23 N1 122.2(3) . .
C24 C23 N1 120.4(4) . .
C23 C24 C25 121.0(4) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C26 C25 C24 122.3(4) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C27 115.4(3) . .
C25 C26 C26 122.2(4) . 3_757
C27 C26 C26 122.4(4) . 3_757
C28 C27 C26 122.2(4) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C23 C28 C27 121.5(3) . .
C23 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
O1 C29 O2 121.5(4) . .
O1 C29 C30 120.0(4) . .
O2 C29 C30 118.5(4) . .
O1 C29 Cd1 63.7(2) . .
O2 C29 Cd1 58.0(2) . .
C30 C29 Cd1 174.6(3) . .
C31 C30 C35 117.0(4) . .
C31 C30 C29 121.7(4) . .
C35 C30 C29 121.3(4) . .
C32 C31 C30 121.5(4) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 121.4(4) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C32 C33 C34 117.9(4) . .
C32 C33 C36 121.7(4) . .
C34 C33 C36 120.4(4) . .
C35 C34 C33 120.0(4) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 122.1(4) . .
C34 C35 H35 119.0 . .
C30 C35 H35 119.0 . .
C37 C36 C41 117.7(4) . .
C37 C36 C33 122.8(3) . .
C41 C36 C33 119.5(4) . .
C38 C37 C36 120.8(4) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.4(4) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 120.8(4) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C41 117.7(4) . .
C39 C40 C42 121.2(4) . .
C41 C40 C42 121.2(4) . .
C40 C41 C36 122.5(4) . .
C40 C41 H41 118.8 . .
C36 C41 H41 118.8 . .
C43 C42 C47 117.7(4) . .
C43 C42 C40 121.5(4) . .
C47 C42 C40 120.8(4) . .
C42 C43 C44 121.9(4) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C45 C44 C43 120.7(4) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C46 C45 C44 118.0(4) . .
C46 C45 C48 121.2(4) . .
C44 C45 C48 120.7(4) . .
C45 C46 C47 121.0(4) . .
C45 C46 H46 119.5 . .
C47 C46 H46 119.5 . .
C42 C47 C46 120.7(4) . .
C42 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
O4 C48 O3 122.4(4) . .
O4 C48 C45 117.8(4) . .
O3 C48 C45 119.7(4) . .
O4 C48 Cd1 59.3(2) . 2_655
O3 C48 Cd1 63.4(2) . 2_655
C45 C48 Cd1 171.2(3) . 2_655
N4 C49 H49A 109.7 . .
N4 C49 H49B 112.5 . .
H49A C49 H49B 109.5 . .
N4 C49 H49C 106.2 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N4 C50 H50A 111.5 . .
N4 C50 H50B 103.9 . .
H50A C50 H50B 109.4 . .
N4 C50 H50C 112.8 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O5 C51 N4 106.1(17) . .
O5 C51 C52 133(2) . .
N4 C51 C52 120(2) . .
N2 Cd1 O4 145.83(13) . 2_645
N2 Cd1 O2 95.44(12) . .
O4 Cd1 O2 105.58(13) 2_645 .
N2 Cd1 N3 88.08(11) . 2_556
O4 Cd1 N3 93.13(11) 2_645 2_556
O2 Cd1 N3 138.84(12) . 2_556
N2 Cd1 O3 95.19(11) . 2_645
O4 Cd1 O3 55.33(10) 2_645 2_645
O2 Cd1 O3 99.81(11) . 2_645
N3 Cd1 O3 120.76(12) 2_556 2_645
N2 Cd1 O1 113.94(11) . .
O4 Cd1 O1 100.21(11) 2_645 .
O2 Cd1 O1 54.17(10) . .
N3 Cd1 O1 86.98(11) 2_556 .
O3 Cd1 O1 141.03(10) 2_645 .
N2 Cd1 C48 121.85(14) . 2_645
O4 Cd1 C48 27.65(11) 2_645 2_645
O2 Cd1 C48 102.75(12) . 2_645
N3 Cd1 C48 109.97(12) 2_556 2_645
O3 Cd1 C48 27.77(11) 2_645 2_645
O1 Cd1 C48 121.53(12) . 2_645
N2 Cd1 C29 107.52(11) . .
O4 Cd1 C29 103.23(12) 2_645 .
O2 Cd1 C29 27.08(10) . .
N3 Cd1 C29 113.53(13) 2_556 .
O3 Cd1 C29 121.34(11) 2_645 .
O1 Cd1 C29 27.14(9) . .
C48 Cd1 C29 113.48(12) 2_645 .
C23 N1 C9 122.6(3) . .
C23 N1 C12 119.1(3) . .
C9 N1 C12 117.2(3) . .
C1 N2 C5 115.7(3) . .
C1 N2 Cd1 123.6(2) . .
C5 N2 Cd1 120.6(3) . .
C20 N3 C21 117.0(3) . .
C20 N3 Cd1 119.9(3) . 2_546
C21 N3 Cd1 123.1(3) . 2_546
C51 N4 C49 124.9(14) . .
C51 N4 C50 123(2) . .
C49 N4 C50 112.4(17) . .
C29 O1 Cd1 89.2(2) . .
C29 O2 Cd1 94.9(3) . .
C48 O3 Cd1 88.8(3) . 2_655
C48 O4 Cd1 93.1(3) . 2_655
C51 C52 H52D 109.5 . .
C51 C52 H52E 109.5 . .
H52D C52 H52E 109.5 . .
C51 C52 H52F 109.5 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.322(5) .
C1 C2 1.380(5) .
C1 H1 0.9300 .
C2 C3 1.372(5) .
C2 H2 0.9300 .
C3 C4 1.389(5) .
C3 C6 1.489(5) .
C4 C5 1.356(5) .
C4 H4 0.9300 .
C5 N2 1.352(5) .
C5 H5 0.9300 .
C6 C11 1.381(5) .
C6 C7 1.384(5) .
C7 C8 1.375(5) .
C7 H7 0.9300 .
C8 C9 1.385(5) .
C8 H8 0.9300 .
C9 C10 1.380(5) .
C9 N1 1.422(4) .
C10 C11 1.379(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.373(5) .
C12 C17 1.378(5) .
C12 N1 1.428(4) .
C13 C14 1.379(5) .
C13 H13 0.9300 .
C14 C15 1.386(5) .
C14 H14 0.9300 .
C15 C16 1.366(5) .
C15 C18 1.483(5) .
C16 C17 1.386(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C22 1.374(5) .
C18 C19 1.387(5) .
C19 C20 1.372(5) .
C19 H19 0.9300 .
C20 N3 1.328(5) .
C20 H20 0.9300 .
C21 N3 1.341(5) .
C21 C22 1.381(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C28 1.366(5) .
C23 C24 1.376(5) .
C23 N1 1.408(4) .
C24 C25 1.385(5) .
C24 H24 0.9300 .
C25 C26 1.382(5) .
C25 H25 0.9300 .
C26 C27 1.389(5) .
C26 C26 1.485(7) 3_757
C27 C28 1.379(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O1 1.237(4) .
C29 O2 1.239(4) .
C29 C30 1.485(5) .
C29 Cd1 2.711(4) .
C30 C31 1.381(5) .
C30 C35 1.403(5) .
C31 C32 1.380(5) .
C31 H31 0.9300 .
C32 C33 1.389(5) .
C32 H32 0.9300 .
C33 C34 1.403(5) .
C33 C36 1.476(5) .
C34 C35 1.376(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.384(5) .
C36 C41 1.395(5) .
C37 C38 1.371(6) .
C37 H37 0.9300 .
C38 C39 1.385(6) .
C38 H38 0.9300 .
C39 C40 1.380(5) .
C39 H39 0.9300 .
C40 C41 1.392(5) .
C40 C42 1.485(5) .
C41 H41 0.9300 .
C42 C43 1.362(5) .
C42 C47 1.384(5) .
C43 C44 1.385(5) .
C43 H43 0.9300 .
C44 C45 1.379(5) .
C44 H44 0.9300 .
C45 C46 1.374(5) .
C45 C48 1.503(5) .
C46 C47 1.393(5) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 O4 1.235(5) .
C48 O3 1.239(5) .
C48 Cd1 2.658(4) 2_655
C49 N4 1.501(13) .
C49 H49A 0.9601 .
C49 H49B 0.9599 .
C49 H49C 0.9599 .
C50 N4 1.508(14) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9599 .
C51 O5 1.13(3) .
C51 N4 1.276(13) .
C51 C52 1.41(2) .
Cd1 N2 2.273(3) .
Cd1 O4 2.288(3) 2_645
Cd1 O2 2.308(3) .
Cd1 N3 2.311(3) 2_556
Cd1 O3 2.377(3) 2_645
Cd1 O1 2.430(3) .
Cd1 C48 2.658(4) 2_645
N3 Cd1 2.311(3) 2_546
O3 Cd1 2.377(3) 2_655
O4 Cd1 2.288(3) 2_655
C52 H52D 0.9600 .
C52 H52E 0.9600 .
C52 H52F 0.9600 .
