#------------------------------------------------------------------------------
#$Date: 2022-06-28 19:19:27 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348315.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_4348315
loop_
_publ_author_name
'Rajakannu, Palanisamy'
'Howlader, Rana'
'Kalita, Alok Ch.'
'Butcher, Raymond J.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Role of 4,4′-bipyridine versus longer spacers
 4,4′-azobipyridine, 1,2-bis(4-pyridyl)ethylene, and
 1,2-bis(pyridin-3-ylmethylene)hydrazine in the formation of thermally
 labile metallophosphate coordination polymers
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              55
_journal_paper_doi               10.1039/C4QI00149D
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C52 H68 Cd N12 O9 P2'
_chemical_formula_sum            'C52 H68 Cd N12 O9 P2'
_chemical_formula_weight         1179.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2014-07-21 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.363(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.877(4)
_cell_length_b                   23.870(9)
_cell_length_c                   24.139(9)
_cell_measurement_reflns_used    10369
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.5
_cell_volume                     5644(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0750
_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)+(0.0764P)²+44.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                8571
_reflns_number_total             9350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00149d2.cif
_cod_data_source_block           rk1-361
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348315
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
Cd1 Cd 0.22904(4) 0.231018(18) 0.736132(18) 0.02126(16) Uani 1 1 d .
P1 P 0.29626(18) 0.15310(9) 0.61971(9) 0.0406(5) Uani 1 1 d .
P2 P 0.18661(15) 0.32807(6) 0.85176(7) 0.0226(3) Uani 1 1 d .
O1 O 0.2590(5) 0.1604(2) 0.6770(2) 0.0506(15) Uani 1 1 d .
O2 O 0.2401(6) 0.1940(4) 0.5775(3) 0.073(2) Uani 1 1 d .
O3 O 0.4581(4) 0.15216(19) 0.6274(2) 0.0347(11) Uani 1 1 d .
O4 O 0.2655(8) 0.0916(4) 0.5976(4) 0.127(4) Uani 1 1 d .
O5 O 0.1735(5) 0.28909(19) 0.80267(19) 0.0330(10) Uani 1 1 d .
O6 O 0.2617(5) 0.3069(2) 0.90478(19) 0.0346(11) Uani 1 1 d .
O7 O 0.2524(5) 0.38329(18) 0.82946(18) 0.0305(10) Uani 1 1 d .
O8 O 0.0389(4) 0.35186(18) 0.85951(19) 0.0296(10) Uani 1 1 d .
N1 N 0.1161(5) 0.1616(2) 0.7880(2) 0.0279(11) Uani 1 1 d .
N2 N 0.0146(6) 0.0790(2) 0.9596(2) 0.0328(13) Uani 1 1 d .
N3 N 0.0404(5) 0.0856(2) 1.0178(2) 0.0314(12) Uani 1 1 d .
N4 N -0.1702(6) 0.0483(3) 1.1835(2) 0.0383(14) Uani 1 1 d .
N5 N 0.3534(5) 0.3046(2) 0.6950(2) 0.0239(11) Uani 1 1 d .
N6 N 0.4730(6) 0.4128(2) 0.5405(2) 0.0353(13) Uani 1 1 d .
N7 N 0.4490(6) 0.4156(2) 0.4823(2) 0.0352(13) Uani 1 1 d .
N8 N 0.6478(6) 0.4767(2) 0.3210(2) 0.0357(13) Uani 1 1 d .
N9 N 0.0182(5) 0.2574(2) 0.6862(2) 0.0265(11) Uani 1 1 d .
N10 N -0.2643(5) 0.3114(2) 0.5193(2) 0.0301(12) Uani 1 1 d .
N11 N -0.2704(5) 0.3157(2) 0.4612(2) 0.0299(12) Uani 1 1 d .
N12 N -0.5585(5) 0.2889(2) 0.2883(2) 0.0267(11) Uani 1 1 d .
C1 C 0.0367(6) 0.1240(3) 0.7578(3) 0.0300(14) Uani 1 1 d .
H1 H 0.0277 0.1264 0.7182 0.036 Uiso 1 1 calc R
C2 C -0.0329(6) 0.0816(3) 0.7821(3) 0.0320(15) Uani 1 1 d .
H2 H -0.0890 0.0560 0.7594 0.038 Uiso 1 1 calc R
C3 C -0.0193(6) 0.0773(3) 0.8394(3) 0.0286(14) Uani 1 1 d .
H3 H -0.0646 0.0483 0.8566 0.034 Uiso 1 1 calc R
C4 C 0.0618(6) 0.1163(2) 0.8721(3) 0.0249(13) Uani 1 1 d .
C5 C 0.1270(6) 0.1569(3) 0.8436(3) 0.0266(13) Uani 1 1 d .
H5 H 0.1832 0.1833 0.8652 0.032 Uiso 1 1 calc R
C6 C 0.0787(6) 0.1152(3) 0.9332(3) 0.0286(14) Uani 1 1 d .
H6 H 0.1376 0.1415 0.9537 0.034 Uiso 1 1 calc R
C7 C -0.0493(7) 0.0612(3) 1.0436(3) 0.0317(14) Uani 1 1 d .
H7 H -0.1200 0.0408 1.0221 0.038 Uiso 1 1 calc R
C8 C -0.0484(6) 0.0633(2) 1.1037(3) 0.0272(13) Uani 1 1 d .
C9 C -0.1615(7) 0.0467(3) 1.1283(3) 0.0350(15) Uani 1 1 d .
H9 H -0.2385 0.0332 1.1044 0.042 Uiso 1 1 calc R
C10 C -0.0624(7) 0.0688(3) 1.2161(3) 0.0369(16) Uani 1 1 d .
H10 H -0.0670 0.0714 1.2551 0.044 Uiso 1 1 calc R
C11 C 0.0563(8) 0.0866(3) 1.1961(3) 0.0406(17) Uani 1 1 d .
H11 H 0.1310 0.1004 1.2211 0.049 Uiso 1 1 calc R
C12 C 0.0641(7) 0.0839(3) 1.1396(3) 0.0349(15) Uani 1 1 d .
H12 H 0.1444 0.0958 1.1250 0.042 Uiso 1 1 calc R
C13 C 0.4265(6) 0.3390(3) 0.7321(3) 0.0295(14) Uani 1 1 d .
H13 H 0.4287 0.3318 0.7709 0.035 Uiso 1 1 calc R
C14 C 0.4977(6) 0.3842(3) 0.7154(3) 0.0315(14) Uani 1 1 d .
H14 H 0.5494 0.4071 0.7426 0.038 Uiso 1 1 calc R
C15 C 0.4945(6) 0.3964(3) 0.6595(3) 0.0304(14) Uani 1 1 d .
H15 H 0.5430 0.4277 0.6479 0.036 Uiso 1 1 calc R
C16 C 0.4186(6) 0.3618(3) 0.6199(3) 0.0275(14) Uani 1 1 d .
C17 C 0.3510(6) 0.3156(3) 0.6409(3) 0.0258(13) Uani 1 1 d .
H17 H 0.3011 0.2911 0.6148 0.031 Uiso 1 1 calc R
C18 C 0.4077(6) 0.3719(3) 0.5596(3) 0.0324(15) Uani 1 1 d .
H18 H 0.3522 0.3482 0.5345 0.039 Uiso 1 1 calc R
C19 C 0.5403(6) 0.4435(3) 0.4606(3) 0.0289(14) Uani 1 1 d .
H19 H 0.6131 0.4603 0.4844 0.035 Uiso 1 1 calc R
C20 C 0.5346(6) 0.4499(2) 0.4006(3) 0.0262(13) Uani 1 1 d .
C21 C 0.6434(7) 0.4715(3) 0.3763(3) 0.0347(15) Uani 1 1 d .
H21 H 0.7212 0.4835 0.4006 0.042 Uiso 1 1 calc R
C22 C 0.5369(7) 0.4602(3) 0.2883(3) 0.0393(16) Uani 1 1 d .
H22 H 0.5376 0.4624 0.2491 0.047 Uiso 1 1 calc R
C23 C 0.4202(7) 0.4399(3) 0.3074(3) 0.0386(16) Uani 1 1 d .
H23 H 0.3422 0.4300 0.2821 0.046 Uiso 1 1 calc R
C24 C 0.4201(7) 0.4346(3) 0.3637(3) 0.0335(15) Uani 1 1 d .
H24 H 0.3416 0.4203 0.3778 0.040 Uiso 1 1 calc R
C25 C -0.0775(7) 0.2754(3) 0.7170(3) 0.0333(15) Uani 1 1 d .
H25 H -0.0609 0.2709 0.7564 0.040 Uiso 1 1 calc R
C26 C -0.1980(6) 0.2998(3) 0.6945(3) 0.0340(15) Uani 1 1 d .
H26 H -0.2634 0.3114 0.7177 0.041 Uiso 1 1 calc R
C27 C -0.2222(6) 0.3072(3) 0.6372(3) 0.0331(15) Uani 1 1 d .
H27 H -0.3041 0.3246 0.6208 0.040 Uiso 1 1 calc R
C28 C -0.1254(6) 0.2890(3) 0.6037(3) 0.0249(13) Uani 1 1 d .
C29 C -0.0067(6) 0.2637(3) 0.6304(3) 0.0249(13) Uani 1 1 d .
H29 H 0.0592 0.2504 0.6082 0.030 Uiso 1 1 calc R
C30 C -0.1472(6) 0.2959(3) 0.5426(3) 0.0279(13) Uani 1 1 d .
H30 H -0.0752 0.2890 0.5209 0.034 Uiso 1 1 calc R
C31 C -0.3877(6) 0.3036(2) 0.4355(3) 0.0245(13) Uani 1 1 d .
H31 H -0.4601 0.2930 0.4557 0.029 Uiso 1 1 calc R
C32 C -0.4094(6) 0.3063(2) 0.3739(3) 0.0245(13) Uani 1 1 d .
C33 C -0.5311(6) 0.2859(2) 0.3446(3) 0.0231(13) Uani 1 1 d .
H33 H -0.5968 0.2694 0.3650 0.028 Uiso 1 1 calc R
C34 C -0.4617(6) 0.3104(3) 0.2599(3) 0.0316(14) Uani 1 1 d .
H34 H -0.4786 0.3116 0.2202 0.038 Uiso 1 1 calc R
C35 C -0.3379(6) 0.3309(3) 0.2862(3) 0.0331(15) Uani 1 1 d .
H35 H -0.2721 0.3459 0.2648 0.040 Uiso 1 1 calc R
C36 C -0.3125(6) 0.3293(3) 0.3433(3) 0.0273(13) Uani 1 1 d .
H36 H -0.2292 0.3437 0.3620 0.033 Uiso 1 1 calc R
C37 C 0.5542(6) 0.1490(3) 0.5862(3) 0.0328(15) Uani 1 1 d .
C38 C 0.5379(8) 0.1987(4) 0.5468(5) 0.074(3) Uani 1 1 d .
H38A H 0.4472 0.1975 0.5249 0.111 Uiso 1 1 calc R
H38B H 0.6079 0.1971 0.5215 0.111 Uiso 1 1 calc R
H38C H 0.5479 0.2335 0.5684 0.111 Uiso 1 1 calc R
C39 C 0.5346(8) 0.0944(4) 0.5529(4) 0.051(2) Uani 1 1 d .
H39A H 0.4452 0.0947 0.5299 0.076 Uiso 1 1 calc R
H39B H 0.5396 0.0626 0.5787 0.076 Uiso 1 1 calc R
H39C H 0.6066 0.0909 0.5286 0.076 Uiso 1 1 calc R
C40 C 0.6918(7) 0.1479(4) 0.6207(4) 0.051(2) Uani 1 1 d .
H40A H 0.6980 0.1153 0.6455 0.077 Uiso 1 1 calc R
H40B H 0.7044 0.1822 0.6430 0.077 Uiso 1 1 calc R
H40C H 0.7630 0.1456 0.5960 0.077 Uiso 1 1 calc R
C41 C 0.1616(7) 0.0532(3) 0.6046(3) 0.0373(16) Uani 1 1 d .
C42 C 0.1685(9) 0.0121(3) 0.5564(3) 0.0474(19) Uani 1 1 d .
H42A H 0.2573 -0.0069 0.5612 0.071 Uiso 1 1 calc R
H42B H 0.1572 0.0326 0.5209 0.071 Uiso 1 1 calc R
H42C H 0.0956 -0.0158 0.5562 0.071 Uiso 1 1 calc R
C43 C 0.0251(8) 0.0822(4) 0.5980(4) 0.055(2) Uani 1 1 d .
H43A H 0.0116 0.1021 0.5622 0.082 Uiso 1 1 calc R
H43B H 0.0223 0.1091 0.6285 0.082 Uiso 1 1 calc R
H43C H -0.0475 0.0544 0.5991 0.082 Uiso 1 1 calc R
C44 C 0.1862(15) 0.0235(5) 0.6604(4) 0.109(5) Uani 1 1 d .
H44A H 0.2750 0.0046 0.6640 0.163 Uiso 1 1 calc R
H44B H 0.1140 -0.0042 0.6628 0.163 Uiso 1 1 calc R
H44C H 0.1854 0.0509 0.6906 0.163 Uiso 1 1 calc R
C45 C 0.3159(8) 0.4296(3) 0.8640(3) 0.0389(17) Uani 1 1 d .
C46 C 0.2450(8) 0.4415(3) 0.9154(3) 0.0447(19) Uani 1 1 d .
H46A H 0.1493 0.4513 0.9036 0.067 Uiso 1 1 calc R
H46B H 0.2908 0.4727 0.9365 0.067 Uiso 1 1 calc R
H46C H 0.2494 0.4080 0.9391 0.067 Uiso 1 1 calc R
C47 C 0.4631(8) 0.4146(5) 0.8811(4) 0.075(3) Uani 1 1 d .
H47A H 0.5075 0.4074 0.8478 0.112 Uiso 1 1 calc R
H47B H 0.4684 0.3808 0.9045 0.112 Uiso 1 1 calc R
H47C H 0.5094 0.4456 0.9024 0.112 Uiso 1 1 calc R
C48 C 0.2957(12) 0.4787(3) 0.8228(4) 0.072(3) Uani 1 1 d .
H48A H 0.1980 0.4863 0.8134 0.108 Uiso 1 1 calc R
H48B H 0.3350 0.4692 0.7887 0.108 Uiso 1 1 calc R
H48C H 0.3413 0.5121 0.8399 0.108 Uiso 1 1 calc R
C49 C -0.0608(7) 0.3261(3) 0.8921(3) 0.0333(15) Uani 1 1 d .
C50 C -0.0543(8) 0.2623(3) 0.8898(3) 0.0419(18) Uani 1 1 d .
H50A H -0.0727 0.2499 0.8509 0.063 Uiso 1 1 calc R
H50B H -0.1227 0.2464 0.9113 0.063 Uiso 1 1 calc R
H50C H 0.0368 0.2498 0.9058 0.063 Uiso 1 1 calc R
C51 C -0.1976(7) 0.3470(4) 0.8635(4) 0.055(2) Uani 1 1 d .
H51A H -0.2124 0.3328 0.8251 0.082 Uiso 1 1 calc R
H51B H -0.1977 0.3880 0.8630 0.082 Uiso 1 1 calc R
H51C H -0.2708 0.3335 0.8839 0.082 Uiso 1 1 calc R
C52 C -0.0333(8) 0.3469(3) 0.9517(3) 0.0427(18) Uani 1 1 d .
H52A H 0.0550 0.3326 0.9691 0.064 Uiso 1 1 calc R
H52B H -0.1055 0.3337 0.9728 0.064 Uiso 1 1 calc R
H52C H -0.0316 0.3880 0.9519 0.064 Uiso 1 1 calc R
O17 O 0.2339(8) 0.2667(3) 0.4894(3) 0.082(3) Uani 1 1 d .
H17B H 0.2989 0.2720 0.4706 0.080 Uiso 1 1 d .
H17A H 0.2537 0.2481 0.5150 0.080 Uiso 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'
P P 0.1023 0.0942 '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 O1 168.66(18) . .
O5 Cd1 N12 91.41(18) . 4_666
O1 Cd1 N12 90.4(2) . 4_666
O5 Cd1 N9 85.41(18) . .
O1 Cd1 N9 93.1(2) . .
N12 Cd1 N9 176.02(18) 4_666 .
O5 Cd1 N5 91.64(17) . .
O1 Cd1 N5 99.67(18) . .
N12 Cd1 N5 84.40(17) 4_666 .
N9 Cd1 N5 93.29(17) . .
O5 Cd1 N1 83.22(17) . .
O1 Cd1 N1 85.56(19) . .
N12 Cd1 N1 91.30(18) 4_666 .
N9 Cd1 N1 90.70(18) . .
N5 Cd1 N1 173.23(17) . .
O2 P1 O1 116.8(4) . .
O2 P1 O4 110.1(5) . .
O1 P1 O4 111.3(4) . .
O2 P1 O3 112.1(3) . .
O1 P1 O3 105.0(3) . .
O4 P1 O3 100.0(4) . .
O6 P2 O5 117.0(3) . .
O6 P2 O7 113.1(3) . .
O5 P2 O7 104.1(2) . .
O6 P2 O8 112.5(3) . .
O5 P2 O8 109.0(3) . .
O7 P2 O8 99.4(2) . .
P1 O1 Cd1 138.2(4) . .
C37 O3 P1 130.8(4) . .
C41 O4 P1 132.9(5) . .
P2 O5 Cd1 161.0(3) . .
C45 O7 P2 126.3(4) . .
C49 O8 P2 126.7(4) . .
C5 N1 C1 117.2(5) . .
C5 N1 Cd1 126.1(4) . .
C1 N1 Cd1 116.7(4) . .
C6 N2 N3 112.5(6) . .
C7 N3 N2 112.7(5) . .
C10 N4 C9 116.6(6) . .
C17 N5 C13 118.1(5) . .
C17 N5 Cd1 126.8(4) . .
C13 N5 Cd1 115.0(4) . .
C18 N6 N7 111.7(6) . .
C19 N7 N6 113.4(6) . .
C22 N8 C21 115.7(6) . .
C29 N9 C25 117.8(5) . .
C29 N9 Cd1 125.4(4) . .
C25 N9 Cd1 116.1(4) . .
C30 N10 N11 112.5(5) . .
C31 N11 N10 113.0(5) . .
C34 N12 C33 117.9(5) . .
C34 N12 Cd1 116.5(4) . 4_465
C33 N12 Cd1 125.3(4) . 4_465
N1 C1 C2 122.7(6) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 119.1(6) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.5(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 116.7(6) . .
C5 C4 C6 120.7(6) . .
C3 C4 C6 122.6(6) . .
N1 C5 C4 124.8(6) . .
N1 C5 H5 117.6 . .
C4 C5 H5 117.6 . .
N2 C6 C4 120.7(6) . .
N2 C6 H6 119.6 . .
C4 C6 H6 119.6 . .
N3 C7 C8 123.5(6) . .
N3 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C9 C8 C12 117.0(6) . .
C9 C8 C7 121.0(6) . .
C12 C8 C7 122.0(6) . .
N4 C9 C8 124.8(7) . .
N4 C9 H9 117.6 . .
C8 C9 H9 117.6 . .
N4 C10 C11 123.5(7) . .
N4 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C12 C11 C10 119.1(7) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C8 119.0(6) . .
C11 C12 H12 120.5 . .
C8 C12 H12 120.5 . .
N5 C13 C14 122.1(6) . .
N5 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C13 C14 C15 120.3(6) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C16 119.1(6) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C15 C16 C17 116.8(6) . .
C15 C16 C18 122.9(6) . .
C17 C16 C18 120.3(6) . .
N5 C17 C16 123.7(6) . .
N5 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
N6 C18 C16 120.3(6) . .
N6 C18 H18 119.8 . .
C16 C18 H18 119.8 . .
N7 C19 C20 121.5(6) . .
N7 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C24 115.8(6) . .
C21 C20 C19 121.9(6) . .
C24 C20 C19 122.3(6) . .
N8 C21 C20 125.4(7) . .
N8 C21 H21 117.3 . .
C20 C21 H21 117.3 . .
N8 C22 C23 124.5(7) . .
N8 C22 H22 117.7 . .
C23 C22 H22 117.7 . .
C24 C23 C22 118.2(7) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C23 C24 C20 120.4(6) . .
C23 C24 H24 119.8 . .
C20 C24 H24 119.8 . .
N9 C25 C26 123.4(6) . .
N9 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C25 C26 C27 118.7(6) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C26 C27 C28 119.7(6) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 117.4(6) . .
C29 C28 C30 121.1(5) . .
C27 C28 C30 121.4(6) . .
N9 C29 C28 123.0(6) . .
N9 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
N10 C30 C28 118.8(6) . .
N10 C30 H30 120.6 . .
C28 C30 H30 120.6 . .
N11 C31 C32 119.1(6) . .
N11 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C36 C32 C33 118.1(6) . .
C36 C32 C31 122.0(5) . .
C33 C32 C31 119.9(5) . .
N12 C33 C32 122.5(5) . .
N12 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
N12 C34 C35 122.7(6) . .
N12 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C36 C35 C34 119.1(6) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C35 C36 C32 119.7(6) . .
C35 C36 H36 120.2 . .
C32 C36 H36 120.2 . .
O3 C37 C40 104.2(6) . .
O3 C37 C38 111.2(6) . .
C40 C37 C38 112.1(7) . .
O3 C37 C39 110.7(5) . .
C40 C37 C39 108.8(6) . .
C38 C37 C39 109.9(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O4 C41 C43 110.2(8) . .
O4 C41 C44 112.1(9) . .
C43 C41 C44 110.4(7) . .
O4 C41 C42 102.9(6) . .
C43 C41 C42 110.0(6) . .
C44 C41 C42 111.1(7) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O7 C45 C47 107.6(6) . .
O7 C45 C46 113.0(5) . .
C47 C45 C46 110.3(7) . .
O7 C45 C48 101.4(6) . .
C47 C45 C48 113.7(8) . .
C46 C45 C48 110.5(7) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O8 C49 C52 108.6(5) . .
O8 C49 C51 103.6(6) . .
C52 C49 C51 111.4(6) . .
O8 C49 C50 111.3(5) . .
C52 C49 C50 111.1(6) . .
C51 C49 C50 110.5(6) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
H17B O17 H17A 112.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.242(4) .
Cd1 O1 2.252(5) .
Cd1 N12 2.354(5) 4_666
Cd1 N9 2.355(5) .
Cd1 N5 2.427(5) .
Cd1 N1 2.433(5) .
P1 O2 1.467(8) .
P1 O1 1.487(5) .
P1 O4 1.579(7) .
P1 O3 1.585(5) .
P2 O6 1.483(5) .
P2 O5 1.499(5) .
P2 O7 1.594(4) .
P2 O8 1.599(4) .
O3 C37 1.463(8) .
O4 C41 1.402(9) .
O7 C45 1.475(8) .
O8 C49 1.472(7) .
N1 C5 1.336(8) .
N1 C1 1.344(8) .
N2 C6 1.286(8) .
N2 N3 1.404(8) .
N3 C7 1.286(8) .
N4 C10 1.333(9) .
N4 C9 1.347(9) .
N5 C17 1.330(8) .
N5 C13 1.354(8) .
N6 C18 1.286(9) .
N6 N7 1.395(8) .
N7 C19 1.286(8) .
N8 C22 1.325(9) .
N8 C21 1.347(9) .
N9 C29 1.346(8) .
N9 C25 1.347(8) .
N10 C30 1.274(8) .
N10 N11 1.400(7) .
N11 C31 1.275(8) .
N12 C34 1.349(8) .
N12 C33 1.352(8) .
N12 Cd1 2.354(5) 4_465
C1 C2 1.395(9) .
C1 H1 0.9500 .
C2 C3 1.375(9) .
C2 H2 0.9500 .
C3 C4 1.403(9) .
C3 H3 0.9500 .
C4 C5 1.395(8) .
C4 C6 1.463(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.451(9) .
C7 H7 0.9500 .
C8 C9 1.388(9) .
C8 C12 1.407(9) .
C9 H9 0.9500 .
C10 C11 1.391(10) .
C10 H10 0.9500 .
C11 C12 1.378(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.376(9) .
C13 H13 0.9500 .
C14 C15 1.377(9) .
C14 H14 0.9500 .
C15 C16 1.404(9) .
C15 H15 0.9500 .
C16 C17 1.416(8) .
C16 C18 1.466(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.452(9) .
C19 H19 0.9500 .
C20 C21 1.388(9) .
C20 C24 1.396(9) .
C21 H21 0.9500 .
C22 C23 1.383(10) .
C22 H22 0.9500 .
C23 C24 1.364(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.373(9) .
C25 H25 0.9500 .
C26 C27 1.383(9) .
C26 H26 0.9500 .
C27 C28 1.400(9) .
C27 H27 0.9500 .
C28 C29 1.400(8) .
C28 C30 1.472(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.476(9) .
C31 H31 0.9500 .
C32 C36 1.395(9) .
C32 C33 1.401(8) .
C33 H33 0.9500 .
C34 C35 1.392(9) .
C34 H34 0.9500 .
C35 C36 1.370(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C40 1.501(10) .
C37 C38 1.516(10) .
C37 C39 1.531(10) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.507(11) .
C41 C44 1.514(12) .
C41 C42 1.530(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C47 1.504(12) .
C45 C46 1.528(9) .
C45 C48 1.533(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C52 1.514(10) .
C49 C51 1.520(10) .
C49 C50 1.523(10) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O17 H17B 0.842(9) .
O17 H17A 0.765(7) .
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
O2 P1 O1 Cd1 -38.9(6) .
O4 P1 O1 Cd1 -166.6(6) .
O3 P1 O1 Cd1 86.0(5) .
O5 Cd1 O1 P1 156.8(7) .
N12 Cd1 O1 P1 -103.8(5) 4_666
N9 Cd1 O1 P1 74.5(5) .
N5 Cd1 O1 P1 -19.4(5) .
N1 Cd1 O1 P1 165.0(5) .
O2 P1 O3 C37 -48.6(6) .
O1 P1 O3 C37 -176.4(5) .
O4 P1 O3 C37 68.1(7) .
O2 P1 O4 C41 -95.5(12) .
O1 P1 O4 C41 35.7(14) .
O3 P1 O4 C41 146.3(11) .
O6 P2 O5 Cd1 -55.8(10) .
O7 P2 O5 Cd1 69.7(9) .
O8 P2 O5 Cd1 175.1(8) .
O1 Cd1 O5 P2 121.2(11) .
N12 Cd1 O5 P2 21.9(9) 4_666
N9 Cd1 O5 P2 -155.7(9) .
N5 Cd1 O5 P2 -62.6(9) .
N1 Cd1 O5 P2 113.0(9) .
O6 P2 O7 C45 -36.8(6) .
O5 P2 O7 C45 -164.9(5) .
O8 P2 O7 C45 82.7(5) .
O6 P2 O8 C49 -43.5(6) .
O5 P2 O8 C49 87.9(5) .
O7 P2 O8 C49 -163.5(5) .
O5 Cd1 N1 C5 -41.3(5) .
O1 Cd1 N1 C5 140.3(5) .
N12 Cd1 N1 C5 50.0(5) 4_666
N9 Cd1 N1 C5 -126.6(5) .
N5 Cd1 N1 C5 -0.5(17) .
O5 Cd1 N1 C1 139.6(4) .
O1 Cd1 N1 C1 -38.8(4) .
N12 Cd1 N1 C1 -129.1(4) 4_666
N9 Cd1 N1 C1 54.3(4) .
N5 Cd1 N1 C1 -180(26) .
C6 N2 N3 C7 161.7(6) .
O5 Cd1 N5 C17 -137.4(5) .
O1 Cd1 N5 C17 41.9(5) .
N12 Cd1 N5 C17 131.4(5) 4_666
N9 Cd1 N5 C17 -51.9(5) .
N1 Cd1 N5 C17 -177.9(12) .
O5 Cd1 N5 C13 39.1(4) .
O1 Cd1 N5 C13 -141.6(4) .
N12 Cd1 N5 C13 -52.1(4) 4_666
N9 Cd1 N5 C13 124.6(4) .
N1 Cd1 N5 C13 -1.4(16) .
C18 N6 N7 C19 -160.1(6) .
O5 Cd1 N9 C29 144.7(5) .
O1 Cd1 N9 C29 -46.6(5) .
N12 Cd1 N9 C29 108(3) 4_666
N5 Cd1 N9 C29 53.3(5) .
N1 Cd1 N9 C29 -132.1(5) .
O5 Cd1 N9 C25 -25.0(5) .
O1 Cd1 N9 C25 143.7(5) .
N12 Cd1 N9 C25 -62(3) 4_666
N5 Cd1 N9 C25 -116.4(5) .
N1 Cd1 N9 C25 58.1(5) .
C30 N10 N11 C31 147.3(6) .
C5 N1 C1 C2 0.2(9) .
Cd1 N1 C1 C2 179.4(5) .
N1 C1 C2 C3 -0.7(9) .
C1 C2 C3 C4 1.2(9) .
C2 C3 C4 C5 -1.3(8) .
C2 C3 C4 C6 178.6(6) .
C1 N1 C5 C4 -0.3(9) .
Cd1 N1 C5 C4 -179.3(4) .
C3 C4 C5 N1 0.8(9) .
C6 C4 C5 N1 -179.1(5) .
N3 N2 C6 C4 -178.2(5) .
C5 C4 C6 N2 177.3(6) .
C3 C4 C6 N2 -2.5(9) .
N2 N3 C7 C8 -177.9(5) .
N3 C7 C8 C9 166.3(6) .
N3 C7 C8 C12 -11.5(10) .
C10 N4 C9 C8 1.8(10) .
C12 C8 C9 N4 -0.8(10) .
C7 C8 C9 N4 -178.7(6) .
C9 N4 C10 C11 -1.8(10) .
N4 C10 C11 C12 0.9(11) .
C10 C11 C12 C8 0.1(10) .
C9 C8 C12 C11 -0.2(9) .
C7 C8 C12 C11 177.6(6) .
C17 N5 C13 C14 -0.3(9) .
Cd1 N5 C13 C14 -177.2(5) .
N5 C13 C14 C15 1.2(9) .
C13 C14 C15 C16 -0.5(9) .
C14 C15 C16 C17 -0.8(8) .
C14 C15 C16 C18 179.1(6) .
C13 N5 C17 C16 -1.1(8) .
Cd1 N5 C17 C16 175.3(4) .
C15 C16 C17 N5 1.7(9) .
C18 C16 C17 N5 -178.3(5) .
N7 N6 C18 C16 -179.7(5) .
C15 C16 C18 N6 2.5(9) .
C17 C16 C18 N6 -177.6(6) .
N6 N7 C19 C20 178.5(5) .
N7 C19 C20 C21 -168.8(6) .
N7 C19 C20 C24 10.9(9) .
C22 N8 C21 C20 0.9(10) .
C24 C20 C21 N8 -2.4(9) .
C19 C20 C21 N8 177.3(6) .
C21 N8 C22 C23 1.5(10) .
N8 C22 C23 C24 -2.4(11) .
C22 C23 C24 C20 0.8(10) .
C21 C20 C24 C23 1.4(9) .
C19 C20 C24 C23 -178.3(6) .
C29 N9 C25 C26 -0.3(10) .
Cd1 N9 C25 C26 170.2(6) .
N9 C25 C26 C27 -0.9(11) .
C25 C26 C27 C28 1.1(10) .
C26 C27 C28 C29 -0.1(9) .
C26 C27 C28 C30 179.9(6) .
C25 N9 C29 C28 1.4(9) .
Cd1 N9 C29 C28 -168.2(4) .
C27 C28 C29 N9 -1.2(9) .
C30 C28 C29 N9 178.9(6) .
N11 N10 C30 C28 -179.4(5) .
C29 C28 C30 N10 169.8(6) .
C27 C28 C30 N10 -10.2(9) .
N10 N11 C31 C32 179.9(5) .
N11 C31 C32 C36 -9.4(9) .
N11 C31 C32 C33 171.3(6) .
C34 N12 C33 C32 2.7(9) .
Cd1 N12 C33 C32 -170.1(4) 4_465
C36 C32 C33 N12 -1.5(9) .
C31 C32 C33 N12 177.9(5) .
C33 N12 C34 C35 -2.1(10) .
Cd1 N12 C34 C35 171.4(5) 4_465
N12 C34 C35 C36 0.2(10) .
C34 C35 C36 C32 1.1(9) .
C33 C32 C36 C35 -0.4(9) .
C31 C32 C36 C35 -179.8(6) .
P1 O3 C37 C40 -178.3(5) .
P1 O3 C37 C38 60.8(8) .
P1 O3 C37 C39 -61.6(8) .
P1 O4 C41 C43 43.8(14) .
P1 O4 C41 C44 -79.5(14) .
P1 O4 C41 C42 161.1(10) .
P2 O7 C45 C47 86.4(7) .
P2 O7 C45 C46 -35.7(9) .
P2 O7 C45 C48 -154.0(6) .
P2 O8 C49 C52 88.6(6) .
P2 O8 C49 C51 -152.8(5) .
P2 O8 C49 C50 -34.0(8) .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-06-28T19:18:00+03:00
;
 Removed the '_chemical_name_systematic' data item that had an incorrect value.
;
