#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:12:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230654.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_7230654
loop_
_publ_author_name
'Chen, Xi'
'Dong, Hong-Xia'
'Peng, Hua-Nan'
'Hong, Li-Ming'
'Luo, Dan'
'Zhuang, Gui-Lin'
'Ye, Qing'
_publ_section_title
;
 Three Cd(ii) coordination polymers constructed from a series of
 multidentate ligands derived from cyclotriphosphazene: synthesis,
 structures and luminescence properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3535
_journal_paper_doi               10.1039/C8CE00537K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C42 H32 Cd2 N27 O9 P3'
_chemical_formula_weight         1376.68
_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
_audit_update_record
;
2017-07-30 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.031(4)
_cell_angle_beta                 91.067(4)
_cell_angle_gamma                113.829(5)
_cell_formula_units_Z            2
_cell_length_a                   12.9528(7)
_cell_length_b                   13.5426(7)
_cell_length_c                   16.4426(8)
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3720
_cell_measurement_theta_min      3.8640
_cell_volume                     2474.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.215
_diffrn_reflns_theta_min         3.782
_exptl_absorpt_coefficient_mu    8.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.948
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0596
_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)+(0.1036P)²+7.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8743
_reflns_number_total             9844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00537k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7230653--7230655.cif.'
_cod_original_cell_volume        2474.4(2)
_cod_database_code               7230654
_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.
;
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 -0.03975(3) -0.64628(3) -0.84580(2) 0.02414(13) Uani 1 1 d . .
Cd2 Cd 0.84892(3) 0.02477(3) 0.01092(2) 0.02676(13) Uani 1 1 d . .
P3 P 0.68053(11) -0.19172(11) -0.63705(8) 0.0230(3) Uani 1 1 d . .
P2 P 0.70600(11) -0.28968(11) -0.52046(8) 0.0236(3) Uani 1 1 d . .
P1 P 0.53860(11) -0.21311(11) -0.51246(8) 0.0246(3) Uani 1 1 d . .
O2 O 0.5194(3) -0.1163(3) -0.4403(3) 0.0313(9) Uani 1 1 d . .
O5 O 0.6430(3) -0.2824(3) -0.7328(3) 0.0296(8) Uani 1 1 d . .
C7 C 0.3138(5) -0.6025(5) -0.6765(4) 0.0283(11) Uani 1 1 d . .
H7 H 0.3152 -0.6698 -0.6745 0.034 Uiso 1 1 calc R U
O3 O 0.6415(3) -0.4250(3) -0.5622(2) 0.0280(8) Uani 1 1 d . .
O6 O 0.7567(3) -0.0791(3) -0.6563(2) 0.0245(7) Uani 1 1 d . .
O1 O 0.4086(3) -0.3032(3) -0.5367(3) 0.0302(8) Uani 1 1 d . .
O4 O 0.8075(3) -0.2759(3) -0.4574(2) 0.0259(7) Uani 1 1 d . .
N8 N 0.9017(4) 0.2867(4) -0.1231(3) 0.0292(10) Uani 1 1 d . .
N5 N 0.8573(4) 0.1536(4) -0.0626(3) 0.0262(9) Uani 1 1 d . .
N13 N 1.1508(4) 0.0975(4) -0.0965(3) 0.0272(9) Uani 1 1 d . .
N16 N 1.1373(4) 0.2096(4) -0.1623(3) 0.0285(10) Uani 1 1 d . .
N21 N 0.9037(4) 0.4504(4) -0.4228(3) 0.0313(10) Uani 1 1 d . .
H21 H 0.8719 0.4461 -0.4710 0.038 Uiso 1 1 calc R U
C37 C 0.8767(4) 0.2491(5) -0.4682(3) 0.0239(10) Uani 1 1 d . .
N4 N 0.2096(4) -0.8034(4) -0.8467(3) 0.0267(9) Uani 1 1 d . .
C8 C 0.8363(5) 0.1772(5) -0.1335(4) 0.0261(10) Uani 1 1 d . .
C19 C 0.6719(5) -0.5037(5) -0.6208(3) 0.0252(10) Uani 1 1 d . .
N3 N 0.1185(4) -0.8868(4) -0.9052(3) 0.0255(9) Uani 1 1 d . .
C41 C 0.8839(4) 0.0646(5) -0.5260(3) 0.0245(10) Uani 1 1 d . .
H41 H 0.9162 0.0153 -0.5233 0.029 Uiso 1 1 calc R U
N1 N 0.0770(4) -0.7410(4) -0.8561(3) 0.0236(9) Uani 1 1 d . .
N17 N 0.2401(5) -0.4986(5) -1.0581(3) 0.0340(11) Uani 1 1 d . .
N24 N 0.9695(4) 0.4020(4) -0.3232(3) 0.0281(10) Uani 1 1 d . .
N19 N 0.1826(4) -0.3933(4) -1.0954(3) 0.0309(10) Uani 1 1 d . .
C36 C 0.9180(5) 0.3659(5) -0.4052(3) 0.0247(10) Uani 1 1 d . .
N6 N 0.9374(4) 0.2554(4) -0.0072(3) 0.0285(10) Uani 1 1 d . .
N23 N 0.9885(4) 0.5140(4) -0.2911(3) 0.0272(9) Uani 1 1 d . .
N15 N 1.2061(4) 0.2757(4) -0.0853(3) 0.0291(10) Uani 1 1 d . .
C40 C 0.7947(5) 0.0291(5) -0.5909(3) 0.0251(10) Uani 1 1 d . .
C33 C 0.5605(5) -0.3017(5) -0.7982(4) 0.0295(11) Uani 1 1 d . .
C1 C 0.1827(4) -0.7150(5) -0.8175(3) 0.0236(10) Uani 1 1 d . .
C29 C 0.3049(5) -0.3908(5) -1.0052(4) 0.0289(11) Uani 1 1 d . .
C25 C 0.9551(4) -0.1961(5) -0.3381(3) 0.0249(10) Uani 1 1 d . .
H25 H 0.9564 -0.2676 -0.3532 0.030 Uiso 1 1 calc R U
N2 N 0.0379(4) -0.8514(4) -0.9118(3) 0.0224(8) Uani 1 1 d . .
C26 C 0.8798(5) -0.1790(5) -0.3869(3) 0.0243(10) Uani 1 1 d . .
N22 N 0.9491(4) 0.5427(4) -0.3502(3) 0.0303(10) Uani 1 1 d . .
C6 C 0.3694(5) -0.5011(5) -0.6072(3) 0.0272(11) Uani 1 1 d . .
H6 H 0.4076 -0.4999 -0.5582 0.033 Uiso 1 1 calc R U
C4 C 0.3176(5) -0.3997(5) -0.6849(4) 0.0291(11) Uani 1 1 d . .
H4 H 0.3216 -0.3308 -0.6879 0.035 Uiso 1 1 calc R U
C22 C 1.1041(5) 0.0995(5) -0.1687(3) 0.0263(10) Uani 1 1 d . .
C42 C 0.9254(4) 0.1747(5) -0.4642(4) 0.0257(10) Uani 1 1 d . .
H42 H 0.9856 0.1991 -0.4201 0.031 Uiso 1 1 calc R U
C28 C 0.9522(5) 0.0176(5) -0.2955(4) 0.0270(11) Uani 1 1 d . .
H28 H 0.9518 0.0894 -0.2819 0.032 Uiso 1 1 calc R U
N20 N 0.2699(4) -0.3222(4) -1.0273(3) 0.0325(10) Uani 1 1 d . .
C9 C 0.7529(4) 0.0978(4) -0.2133(3) 0.0247(10) Uani 1 1 d . .
N14 N 1.2149(4) 0.2093(4) -0.0460(3) 0.0294(10) Uani 1 1 d . .
O2W O 0.6582(4) -0.1030(5) -0.0462(3) 0.0497(12) Uani 1 1 d . .
H2WA H 0.5965 -0.0970 -0.0281 0.075 Uiso 1 1 d R U
H2WB H 0.6314 -0.1682 -0.0909 0.075 Uiso 1 1 d R U
C21 C 0.7716(6) -0.6214(6) -0.6542(5) 0.0401(14) Uani 1 1 d . .
H21A H 0.8292 -0.6399 -0.6390 0.048 Uiso 1 1 calc R U
C27 C 0.8777(5) -0.0735(5) -0.3671(4) 0.0263(10) Uani 1 1 d . .
H27 H 0.8272 -0.0633 -0.4010 0.032 Uiso 1 1 calc R U
N12 N 0.7998(4) -0.7894(4) -0.8301(3) 0.0326(10) Uani 1 1 d . .
C38 C 0.7842(5) 0.2093(5) -0.5341(4) 0.0280(11) Uani 1 1 d . .
H38 H 0.7498 0.2570 -0.5364 0.034 Uiso 1 1 calc R U
C13 C 0.6755(5) 0.0648(5) -0.3592(4) 0.0294(11) Uani 1 1 d . .
H13 H 0.6752 0.0900 -0.4058 0.035 Uiso 1 1 calc R U
N7 N 0.9628(4) 0.3320(4) -0.0436(3) 0.0306(10) Uani 1 1 d . .
C20 C 0.7567(5) -0.5304(5) -0.5963(4) 0.0308(12) Uani 1 1 d . .
H20 H 0.8030 -0.4886 -0.5423 0.037 Uiso 1 1 calc R U
C2 C 0.2554(5) -0.6044(5) -0.7498(3) 0.0245(10) Uani 1 1 d . .
N27 N 0.5777(4) -0.1774(4) -0.5944(3) 0.0270(9) Uani 1 1 d . .
N25 N 0.6183(4) -0.2537(4) -0.4692(3) 0.0292(10) Uani 1 1 d . .
C24 C 1.0283(5) -0.1055(5) -0.2669(3) 0.0261(11) Uani 1 1 d . .
H24 H 1.0789 -0.1164 -0.2337 0.031 Uiso 1 1 calc R U
C39 C 0.7436(5) 0.1001(5) -0.5957(4) 0.0279(11) Uani 1 1 d . .
H39 H 0.6829 0.0746 -0.6396 0.033 Uiso 1 1 calc R U
C14 C 0.7530(5) 0.1359(5) -0.2832(3) 0.0270(11) Uani 1 1 d . .
H14 H 0.8055 0.2095 -0.2787 0.032 Uiso 1 1 calc R U
C23 C 1.0273(5) 0.0030(5) -0.2439(3) 0.0249(10) Uani 1 1 d . .
C5 C 0.3679(4) -0.4015(5) -0.6115(3) 0.0257(11) Uani 1 1 d . .
N18 N 0.1640(5) -0.4991(4) -1.1143(3) 0.0341(11) Uani 1 1 d . .
C12 C 0.5984(4) -0.0447(5) -0.3643(3) 0.0270(11) Uani 1 1 d . .
C30 C 0.3949(5) -0.3589(5) -0.9344(4) 0.0306(12) Uani 1 1 d . .
C31 C 0.4274(6) -0.4409(6) -0.9242(4) 0.0371(13) Uani 1 1 d . .
H31 H 0.3922 -0.5160 -0.9632 0.044 Uiso 1 1 calc R U
C3 C 0.2609(5) -0.5013(5) -0.7547(4) 0.0281(11) Uani 1 1 d . .
H3 H 0.2266 -0.5008 -0.8047 0.034 Uiso 1 1 calc R U
C34 C 0.5306(7) -0.2186(6) -0.8062(5) 0.0477(18) Uani 1 1 d . .
H34 H 0.5660 -0.1437 -0.7667 0.057 Uiso 1 1 calc R U
C18 C 0.6031(5) -0.5633(6) -0.7027(4) 0.0364(13) Uani 1 1 d . .
H18 H 0.5484 -0.5420 -0.7190 0.044 Uiso 1 1 calc R U
C10 C 0.6747(5) -0.0106(5) -0.2193(4) 0.0341(13) Uani 1 1 d . .
H10 H 0.6741 -0.0356 -0.1726 0.041 Uiso 1 1 calc R U
C16 C 0.7030(6) -0.6835(5) -0.7328(5) 0.0400(15) Uani 1 1 d . .
C35 C 0.4461(7) -0.2482(6) -0.8746(5) 0.0491(18) Uani 1 1 d . .
H35 H 0.4239 -0.1930 -0.8800 0.059 Uiso 1 1 calc R U
C11 C 0.5959(5) -0.0835(5) -0.2957(4) 0.0339(12) Uani 1 1 d . .
H11 H 0.5429 -0.1568 -0.3001 0.041 Uiso 1 1 calc R U
C17 C 0.6181(6) -0.6540(6) -0.7586(4) 0.0455(16) Uani 1 1 d . .
H17A H 0.5726 -0.6955 -0.8130 0.055 Uiso 1 1 calc R U
N26 N 0.7580(4) -0.2305(4) -0.5893(3) 0.0242(9) Uani 1 1 d . .
N11 N 0.7670(5) -0.8981(5) -0.8813(4) 0.0429(13) Uani 1 1 d . .
C32 C 0.5113(5) -0.4123(5) -0.8567(4) 0.0357(13) Uani 1 1 d . .
H32 H 0.5340 -0.4670 -0.8509 0.043 Uiso 1 1 calc R U
N10 N 0.6656(7) -0.9593(6) -0.8720(7) 0.089(3) Uani 1 1 d . .
C15 C 0.7115(6) -0.7871(6) -0.7916(5) 0.0490(18) Uani 1 1 d . .
N9 N 0.6274(8) -0.8915(7) -0.8175(8) 0.106(4) Uani 1 1 d . .
O1W O 0.0876(3) -0.5011(3) -0.8903(2) 0.0283(8) Uani 1 1 d . .
H1WC H 0.0713 -0.4439 -0.8772 0.034 Uiso 1 1 d R U
H1WA H 0.0873 -0.5278 -0.9450 0.042 Uiso 1 1 d R U
O3W O 1.1116(4) 0.3030(4) -0.2770(3) 0.0412(10) Uani 1 1 d G .
H3WA H 1.0741 0.3410 -0.2805 0.062 Uiso 1 1 d G U
H3WB H 1.1519 0.3013 -0.3171 0.062 Uiso 1 1 d G U
H17 H 0.248(8) -0.566(9) -1.063(6) 0.07(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N23 Cd1 N12 100.58(17) 2_654 1_455
N23 Cd1 N1 106.43(16) 2_654 .
N12 Cd1 N1 96.54(17) 1_455 .
N23 Cd1 O1W 87.59(15) 2_654 .
N12 Cd1 O1W 163.93(16) 1_455 .
N1 Cd1 O1W 94.34(15) . .
N23 Cd1 N19 100.53(17) 2_654 2_543
N12 Cd1 N19 80.42(18) 1_455 2_543
N1 Cd1 N19 152.95(16) . 2_543
O1W Cd1 N19 84.51(15) . 2_543
N23 Cd1 N6 164.22(16) 2_654 1_444
N12 Cd1 N6 94.23(17) 1_455 1_444
N1 Cd1 N6 76.99(15) . 1_444
O1W Cd1 N6 76.74(14) . 1_444
N19 Cd1 N6 76.45(16) 2_543 1_444
N11 Cd2 N3 159.28(18) 1_566 2_644
N11 Cd2 O2W 81.7(2) 1_566 .
N3 Cd2 O2W 82.47(18) 2_644 .
N11 Cd2 N2 93.11(19) 1_566 1_666
N3 Cd2 N2 100.89(16) 2_644 1_666
O2W Cd2 N2 171.55(17) . 1_666
N11 Cd2 N5 93.47(19) 1_566 .
N3 Cd2 N5 101.27(16) 2_644 .
O2W Cd2 N5 95.44(18) . .
N2 Cd2 N5 91.50(15) 1_666 .
N11 Cd2 N13 84.59(19) 1_566 2_755
N3 Cd2 N13 81.52(15) 2_644 2_755
O2W Cd2 N13 87.81(18) . 2_755
N2 Cd2 N13 85.05(15) 1_666 2_755
N5 Cd2 N13 175.95(15) . 2_755
N27 P3 O6 109.5(2) . .
N27 P3 O5 113.4(2) . .
O6 P3 O5 99.6(2) . .
N27 P3 N26 118.0(3) . .
O6 P3 N26 110.9(2) . .
O5 P3 N26 103.9(2) . .
N25 P2 O4 111.5(2) . .
N25 P2 O3 104.5(2) . .
O4 P2 O3 100.5(2) . .
N25 P2 N26 117.9(3) . .
O4 P2 N26 108.5(2) . .
O3 P2 N26 112.6(2) . .
O1 P1 O2 95.5(2) . .
O1 P1 N27 108.9(2) . .
O2 P1 N27 112.3(2) . .
O1 P1 N25 113.0(3) . .
O2 P1 N25 109.5(2) . .
N27 P1 N25 115.8(3) . .
C12 O2 P1 122.2(3) . .
C33 O5 P3 128.7(4) . .
C6 C7 C2 120.3(5) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C19 O3 P2 130.8(4) . .
C40 O6 P3 120.2(3) . .
C5 O1 P1 121.9(3) . .
C26 O4 P2 128.6(3) . .
C8 N8 N7 105.2(5) . .
C8 N5 N6 104.3(4) . .
C8 N5 Cd2 152.8(4) . .
N6 N5 Cd2 102.0(3) . .
C22 N13 N14 106.3(4) . .
C22 N13 Cd2 145.3(4) . 2_755
N14 N13 Cd2 107.9(3) . 2_755
C22 N16 N15 107.2(4) . .
N22 N21 C36 105.9(5) . .
N22 N21 H21 127.0 . .
C36 N21 H21 127.0 . .
C38 C37 C42 118.7(5) . .
C38 C37 C36 119.1(5) . .
C42 C37 C36 122.2(5) . .
C1 N4 N3 105.0(4) . .
N8 C8 N5 110.7(5) . .
N8 C8 C9 121.8(5) . .
N5 C8 C9 127.4(5) . .
C20 C19 O3 121.6(5) . .
C20 C19 C18 121.8(5) . .
O3 C19 C18 116.2(5) . .
N2 N3 N4 110.7(4) . .
N2 N3 Cd2 127.2(3) . 2_644
N4 N3 Cd2 116.7(3) . 2_644
C40 C41 C42 119.5(5) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C1 N1 N2 105.1(4) . .
C1 N1 Cd1 135.8(3) . .
N2 N1 Cd1 119.1(3) . .
N18 N17 C29 109.9(5) . .
N18 N17 H17 121(6) . .
C29 N17 H17 129(6) . .
C36 N24 N23 103.9(4) . .
N18 N19 N20 111.8(5) . .
N18 N19 Cd1 117.8(4) . 2_543
N20 N19 Cd1 128.3(4) . 2_543
N24 C36 N21 111.2(5) . .
N24 C36 C37 126.0(5) . .
N21 C36 C37 122.8(5) . .
N7 N6 N5 109.3(4) . .
N7 N6 Cd1 108.4(3) . 1_666
N5 N6 Cd1 131.6(4) . 1_666
N22 N23 N24 110.5(4) . .
N22 N23 Cd1 114.9(3) . 2_654
N24 N23 Cd1 133.2(4) . 2_654
N14 N15 N16 108.6(4) . .
C41 C40 C39 121.5(5) . .
C41 C40 O6 119.9(5) . .
C39 C40 O6 118.5(5) . .
C34 C33 C32 121.8(6) . .
C34 C33 O5 123.9(5) . .
C32 C33 O5 114.3(5) . .
N4 C1 N1 111.4(5) . .
N4 C1 C2 124.9(5) . .
N1 C1 C2 123.7(5) . .
N20 C29 N17 107.7(5) . .
N20 C29 C30 127.6(5) . .
N17 C29 C30 124.6(5) . .
C24 C25 C26 119.1(5) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
N3 N2 N1 107.9(4) . .
N3 N2 Cd2 123.8(3) . 1_444
N1 N2 Cd2 127.5(3) . 1_444
C27 C26 C25 121.6(5) . .
C27 C26 O4 123.0(5) . .
C25 C26 O4 115.4(5) . .
N23 N22 N21 108.4(4) . .
C5 C6 C7 119.3(5) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C5 C4 C3 119.5(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N13 C22 N16 108.6(5) . .
N13 C22 C23 128.8(5) . .
N16 C22 C23 122.6(5) . .
C41 C42 C37 120.2(5) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
C23 C28 C27 121.0(5) . .
C23 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C29 N20 N19 105.1(5) . .
C10 C9 C14 119.9(5) . .
C10 C9 C8 121.7(5) . .
C14 C9 C8 118.4(5) . .
N15 N14 N13 109.3(4) . .
Cd2 O2W H2WA 127.7 . .
Cd2 O2W H2WB 127.8 . .
H2WA O2W H2WB 104.5 . .
C16 C21 C20 120.7(6) . .
C16 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C26 C27 C28 118.9(5) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C15 N12 N11 105.9(5) . .
C15 N12 Cd1 131.8(4) . 1_655
N11 N12 Cd1 120.3(4) . 1_655
C39 C38 C37 120.9(5) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C14 C13 C12 118.6(5) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N6 N7 N8 110.5(4) . .
C19 C20 C21 118.6(6) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C3 C2 C7 119.3(5) . .
C3 C2 C1 120.8(5) . .
C7 C2 C1 119.8(5) . .
P3 N27 P1 123.2(3) . .
P2 N25 P1 120.2(3) . .
C25 C24 C23 120.8(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C38 C39 C40 119.1(5) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C13 C14 C9 120.5(5) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
C28 C23 C24 118.5(5) . .
C28 C23 C22 120.1(5) . .
C24 C23 C22 121.4(5) . .
C4 C5 C6 121.5(5) . .
C4 C5 O1 119.1(5) . .
C6 C5 O1 119.1(5) . .
N19 N18 N17 105.4(5) . .
C11 C12 C13 121.8(5) . .
C11 C12 O2 119.2(5) . .
C13 C12 O2 118.9(5) . .
C35 C30 C31 118.8(5) . .
C35 C30 C29 120.9(6) . .
C31 C30 C29 120.2(5) . .
C32 C31 C30 120.8(6) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C4 C3 C2 119.9(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C33 C34 C35 118.8(6) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C17 C18 C19 118.7(6) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C9 C10 C11 120.3(6) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C21 C16 C17 120.5(6) . .
C21 C16 C15 121.0(7) . .
C17 C16 C15 118.4(7) . .
C30 C35 C34 120.8(6) . .
C30 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C12 C11 C10 118.8(5) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C18 C17 C16 119.6(6) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
P2 N26 P3 117.7(3) . .
N10 N11 N12 109.2(6) . .
N10 N11 Cd2 119.8(5) . 1_544
N12 N11 Cd2 130.1(4) . 1_544
C33 C32 C31 119.0(6) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
N11 N10 N9 109.1(7) . .
N9 C15 N12 109.4(6) . .
N9 C15 C16 124.0(6) . .
N12 C15 C16 126.5(6) . .
C15 N9 N10 106.2(7) . .
Cd1 O1W H1WC 110.8 . .
Cd1 O1W H1WA 109.8 . .
H1WC O1W H1WA 111.4 . .
H3WA O3W H3WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N23 2.281(5) 2_654
Cd1 N12 2.284(5) 1_455
Cd1 N1 2.325(4) .
Cd1 O1W 2.332(4) .
Cd1 N19 2.388(5) 2_543
Cd1 N6 2.524(5) 1_444
Cd2 N11 2.276(5) 1_566
Cd2 N3 2.311(4) 2_644
Cd2 O2W 2.330(5) .
Cd2 N2 2.381(4) 1_666
Cd2 N5 2.383(5) .
Cd2 N13 2.484(4) 2_755
P3 N27 1.570(5) .
P3 O6 1.579(4) .
P3 O5 1.586(4) .
P3 N26 1.597(5) .
P2 N25 1.570(5) .
P2 O4 1.572(4) .
P2 O3 1.578(4) .
P2 N26 1.591(5) .
P1 O1 1.580(4) .
P1 O2 1.581(4) .
P1 N27 1.593(5) .
P1 N25 1.597(5) .
O2 C12 1.396(6) .
O5 C33 1.387(7) .
C7 C6 1.380(8) .
C7 C2 1.399(8) .
C7 H7 0.9300 .
O3 C19 1.391(7) .
O6 C40 1.403(6) .
O1 C5 1.399(6) .
O4 C26 1.403(6) .
N8 C8 1.330(7) .
N8 N7 1.336(7) .
N5 C8 1.350(7) .
N5 N6 1.356(6) .
N13 C22 1.335(7) .
N13 N14 1.360(6) .
N13 Cd2 2.484(4) 2_755
N16 C22 1.343(7) .
N16 N15 1.345(6) .
N21 N22 1.338(7) .
N21 C36 1.343(7) .
N21 H21 0.8600 .
C37 C38 1.402(8) .
C37 C42 1.404(8) .
C37 C36 1.463(7) .
N4 C1 1.331(7) .
N4 N3 1.343(6) .
C8 C9 1.476(7) .
C19 C20 1.376(8) .
C19 C18 1.400(8) .
N3 N2 1.328(7) .
N3 Cd2 2.311(4) 2_644
C41 C40 1.376(7) .
C41 C42 1.393(7) .
C41 H41 0.9300 .
N1 C1 1.357(7) .
N1 N2 1.361(6) .
N17 N18 1.336(7) .
N17 C29 1.338(8) .
N17 H17 0.94(10) .
N24 C36 1.341(7) .
N24 N23 1.356(6) .
N19 N18 1.285(7) .
N19 N20 1.366(7) .
N19 Cd1 2.388(5) 2_543
N6 N7 1.288(7) .
N6 Cd1 2.524(5) 1_666
N23 N22 1.315(7) .
N23 Cd1 2.281(5) 2_654
N15 N14 1.296(7) .
C40 C39 1.387(8) .
C33 C34 1.370(9) .
C33 C32 1.374(8) .
C1 C2 1.469(7) .
C29 N20 1.321(8) .
C29 C30 1.459(8) .
C25 C24 1.381(7) .
C25 C26 1.384(8) .
C25 H25 0.9300 .
N2 Cd2 2.381(4) 1_444
C26 C27 1.376(8) .
C6 C5 1.380(8) .
C6 H6 0.9300 .
C4 C5 1.373(8) .
C4 C3 1.388(8) .
C4 H4 0.9300 .
C22 C23 1.460(7) .
C42 H42 0.9300 .
C28 C23 1.390(8) .
C28 C27 1.392(8) .
C28 H28 0.9300 .
C9 C10 1.377(8) .
C9 C14 1.399(8) .
O2W H2WA 0.8840 .
O2W H2WB 0.8842 .
C21 C16 1.359(10) .
C21 C20 1.391(9) .
C21 H21A 0.9300 .
C27 H27 0.9300 .
N12 C15 1.324(8) .
N12 N11 1.330(7) .
N12 Cd1 2.284(5) 1_655
C38 C39 1.383(8) .
C38 H38 0.9300 .
C13 C14 1.387(8) .
C13 C12 1.389(8) .
C13 H13 0.9300 .
C20 H20 0.9300 .
C2 C3 1.396(8) .
C24 C23 1.405(8) .
C24 H24 0.9300 .
C39 H39 0.9300 .
C14 H14 0.9300 .
C12 C11 1.381(9) .
C30 C35 1.383(9) .
C30 C31 1.389(9) .
C31 C32 1.383(8) .
C31 H31 0.9300 .
C3 H3 0.9300 .
C34 C35 1.393(9) .
C34 H34 0.9300 .
C18 C17 1.375(9) .
C18 H18 0.9300 .
C10 C11 1.401(8) .
C10 H10 0.9300 .
C16 C17 1.412(11) .
C16 C15 1.485(9) .
C35 H35 0.9300 .
C11 H11 0.9300 .
C17 H17A 0.9300 .
N11 N10 1.281(9) .
N11 Cd2 2.276(5) 1_544
C32 H32 0.9300 .
N10 N9 1.329(10) .
C15 N9 1.317(10) .
O1W H1WC 0.8499 .
O1W H1WA 0.8585 .
O3W H3WA 0.8506 .
O3W H3WB 0.8501 .
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
_geom_torsion_site_symmetry_4
O1 P1 O2 C12 143.2(4) . .
N27 P1 O2 C12 -103.8(5) . .
N25 P1 O2 C12 26.4(5) . .
N27 P3 O5 C33 39.0(6) . .
O6 P3 O5 C33 -77.2(5) . .
N26 P3 O5 C33 168.3(5) . .
N25 P2 O3 C19 173.4(5) . .
O4 P2 O3 C19 -71.0(5) . .
N26 P2 O3 C19 44.3(5) . .
N27 P3 O6 C40 50.6(4) . .
O5 P3 O6 C40 169.7(4) . .
N26 P3 O6 C40 -81.4(4) . .
O2 P1 O1 C5 166.8(4) . .
N27 P1 O1 C5 51.0(5) . .
N25 P1 O1 C5 -79.2(5) . .
N25 P2 O4 C26 -52.9(5) . .
O3 P2 O4 C26 -163.2(4) . .
N26 P2 O4 C26 78.5(5) . .
N7 N8 C8 N5 -1.1(6) . .
N7 N8 C8 C9 178.2(5) . .
N6 N5 C8 N8 1.4(6) . .
Cd2 N5 C8 N8 -162.7(6) . .
N6 N5 C8 C9 -177.9(5) . .
Cd2 N5 C8 C9 18.0(12) . .
P2 O3 C19 C20 73.0(7) . .
P2 O3 C19 C18 -113.9(6) . .
C1 N4 N3 N2 -0.2(6) . .
C1 N4 N3 Cd2 155.7(3) . 2_644
N23 N24 C36 N21 -1.1(6) . .
N23 N24 C36 C37 -178.5(5) . .
N22 N21 C36 N24 0.9(6) . .
N22 N21 C36 C37 178.4(5) . .
C38 C37 C36 N24 151.8(6) . .
C42 C37 C36 N24 -27.2(8) . .
C38 C37 C36 N21 -25.2(8) . .
C42 C37 C36 N21 155.7(5) . .
C8 N5 N6 N7 -1.1(6) . .
Cd2 N5 N6 N7 171.5(4) . .
C8 N5 N6 Cd1 138.3(4) . 1_666
Cd2 N5 N6 Cd1 -49.1(5) . 1_666
C36 N24 N23 N22 0.9(6) . .
C36 N24 N23 Cd1 166.7(4) . 2_654
C22 N16 N15 N14 -0.1(6) . .
C42 C41 C40 C39 -1.0(8) . .
C42 C41 C40 O6 176.3(5) . .
P3 O6 C40 C41 76.4(6) . .
P3 O6 C40 C39 -106.3(5) . .
P3 O5 C33 C34 29.1(9) . .
P3 O5 C33 C32 -151.9(5) . .
N3 N4 C1 N1 0.1(6) . .
N3 N4 C1 C2 178.1(5) . .
N2 N1 C1 N4 0.0(6) . .
Cd1 N1 C1 N4 178.8(4) . .
N2 N1 C1 C2 -178.0(5) . .
Cd1 N1 C1 C2 0.9(8) . .
N18 N17 C29 N20 0.3(7) . .
N18 N17 C29 C30 178.4(6) . .
N4 N3 N2 N1 0.2(6) . .
Cd2 N3 N2 N1 -152.5(3) 2_644 .
N4 N3 N2 Cd2 -169.7(3) . 1_444
Cd2 N3 N2 Cd2 37.5(6) 2_644 1_444
C1 N1 N2 N3 -0.1(5) . .
Cd1 N1 N2 N3 -179.2(3) . .
C1 N1 N2 Cd2 169.3(3) . 1_444
Cd1 N1 N2 Cd2 -9.7(5) . 1_444
C24 C25 C26 C27 1.3(8) . .
C24 C25 C26 O4 -179.1(5) . .
P2 O4 C26 C27 -6.2(7) . .
P2 O4 C26 C25 174.2(4) . .
N24 N23 N22 N21 -0.3(6) . .
Cd1 N23 N22 N21 -169.0(4) 2_654 .
C36 N21 N22 N23 -0.4(6) . .
C2 C7 C6 C5 -0.8(8) . .
N14 N13 C22 N16 -0.8(6) . .
Cd2 N13 C22 N16 168.8(5) 2_755 .
N14 N13 C22 C23 -179.6(5) . .
Cd2 N13 C22 C23 -9.9(11) 2_755 .
N15 N16 C22 N13 0.5(6) . .
N15 N16 C22 C23 179.4(5) . .
C40 C41 C42 C37 -0.1(8) . .
C38 C37 C42 C41 1.5(8) . .
C36 C37 C42 C41 -179.5(5) . .
N17 C29 N20 N19 -0.3(6) . .
C30 C29 N20 N19 -178.4(6) . .
N18 N19 N20 C29 0.3(7) . .
Cd1 N19 N20 C29 163.4(4) 2_543 .
N8 C8 C9 C10 -171.0(6) . .
N5 C8 C9 C10 8.2(9) . .
N8 C8 C9 C14 7.6(8) . .
N5 C8 C9 C14 -173.2(5) . .
N16 N15 N14 N13 -0.4(6) . .
C22 N13 N14 N15 0.8(6) . .
Cd2 N13 N14 N15 -173.1(4) 2_755 .
C25 C26 C27 C28 -0.9(8) . .
O4 C26 C27 C28 179.6(5) . .
C23 C28 C27 C26 -0.6(8) . .
C42 C37 C38 C39 -1.9(8) . .
C36 C37 C38 C39 179.1(5) . .
N5 N6 N7 N8 0.4(7) . .
Cd1 N6 N7 N8 -148.7(4) 1_666 .
C8 N8 N7 N6 0.4(7) . .
O3 C19 C20 C21 170.9(5) . .
C18 C19 C20 C21 -1.9(9) . .
C16 C21 C20 C19 -0.8(9) . .
C6 C7 C2 C3 4.6(8) . .
C6 C7 C2 C1 -171.0(5) . .
N4 C1 C2 C3 143.0(6) . .
N1 C1 C2 C3 -39.3(8) . .
N4 C1 C2 C7 -41.4(8) . .
N1 C1 C2 C7 136.2(6) . .
O6 P3 N27 P1 -135.3(3) . .
O5 P3 N27 P1 114.5(3) . .
N26 P3 N27 P1 -7.2(4) . .
O1 P1 N27 P3 -122.8(3) . .
O2 P1 N27 P3 132.7(3) . .
N25 P1 N27 P3 5.8(4) . .
O4 P2 N25 P1 156.0(3) . .
O3 P2 N25 P1 -96.3(4) . .
N26 P2 N25 P1 29.6(4) . .
O1 P1 N25 P2 109.6(3) . .
O2 P1 N25 P2 -145.3(3) . .
N27 P1 N25 P2 -17.0(4) . .
C26 C25 C24 C23 -0.3(8) . .
C37 C38 C39 C40 0.8(9) . .
C41 C40 C39 C38 0.6(8) . .
O6 C40 C39 C38 -176.7(5) . .
C12 C13 C14 C9 -0.2(8) . .
C10 C9 C14 C13 -0.7(8) . .
C8 C9 C14 C13 -179.3(5) . .
C27 C28 C23 C24 1.5(8) . .
C27 C28 C23 C22 -179.5(5) . .
C25 C24 C23 C28 -1.1(8) . .
C25 C24 C23 C22 179.9(5) . .
N13 C22 C23 C28 154.0(6) . .
N16 C22 C23 C28 -24.6(8) . .
N13 C22 C23 C24 -27.0(9) . .
N16 C22 C23 C24 154.4(5) . .
C3 C4 C5 C6 4.0(8) . .
C3 C4 C5 O1 -169.8(5) . .
C7 C6 C5 C4 -3.6(8) . .
C7 C6 C5 O1 170.2(5) . .
P1 O1 C5 C4 -96.8(6) . .
P1 O1 C5 C6 89.3(6) . .
N20 N19 N18 N17 -0.1(7) . .
Cd1 N19 N18 N17 -165.2(4) 2_543 .
C29 N17 N18 N19 -0.1(7) . .
C14 C13 C12 C11 1.0(8) . .
C14 C13 C12 O2 179.4(5) . .
P1 O2 C12 C11 -82.7(6) . .
P1 O2 C12 C13 98.9(6) . .
N20 C29 C30 C35 7.7(10) . .
N17 C29 C30 C35 -170.0(7) . .
N20 C29 C30 C31 -174.9(6) . .
N17 C29 C30 C31 7.4(9) . .
C35 C30 C31 C32 -1.5(11) . .
C29 C30 C31 C32 -179.0(6) . .
C5 C4 C3 C2 0.0(9) . .
C7 C2 C3 C4 -4.2(8) . .
C1 C2 C3 C4 171.4(5) . .
C32 C33 C34 C35 1.3(12) . .
O5 C33 C34 C35 -179.8(7) . .
C20 C19 C18 C17 2.8(9) . .
O3 C19 C18 C17 -170.3(6) . .
C14 C9 C10 C11 0.7(9) . .
C8 C9 C10 C11 179.4(5) . .
C20 C21 C16 C17 2.6(10) . .
C20 C21 C16 C15 -174.4(6) . .
C31 C30 C35 C34 1.4(12) . .
C29 C30 C35 C34 178.8(7) . .
C33 C34 C35 C30 -1.3(13) . .
C13 C12 C11 C10 -0.9(9) . .
O2 C12 C11 C10 -179.3(5) . .
C9 C10 C11 C12 0.0(9) . .
C19 C18 C17 C16 -1.0(10) . .
C21 C16 C17 C18 -1.6(10) . .
C15 C16 C17 C18 175.5(6) . .
N25 P2 N26 P3 -30.1(4) . .
O4 P2 N26 P3 -158.0(3) . .
O3 P2 N26 P3 91.6(3) . .
N27 P3 N26 P2 19.0(4) . .
O6 P3 N26 P2 146.4(3) . .
O5 P3 N26 P2 -107.5(3) . .
C15 N12 N11 N10 -2.1(10) . .
Cd1 N12 N11 N10 -168.1(7) 1_655 .
C15 N12 N11 Cd2 167.2(6) . 1_544
Cd1 N12 N11 Cd2 1.2(8) 1_655 1_544
C34 C33 C32 C31 -1.5(10) . .
O5 C33 C32 C31 179.6(6) . .
C30 C31 C32 C33 1.6(10) . .
N12 N11 N10 N9 2.7(14) . .
Cd2 N11 N10 N9 -167.9(9) 1_544 .
N11 N12 C15 N9 0.7(11) . .
Cd1 N12 C15 N9 164.5(8) 1_655 .
N11 N12 C15 C16 -175.5(8) . .
Cd1 N12 C15 C16 -11.8(13) 1_655 .
C21 C16 C15 N9 118.4(11) . .
C17 C16 C15 N9 -58.6(13) . .
C21 C16 C15 N12 -65.9(11) . .
C17 C16 C15 N12 117.1(9) . .
N12 C15 N9 N10 0.9(15) . .
C16 C15 N9 N10 177.2(10) . .
N11 N10 N9 C15 -2.2(16) . .
