#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:56:33 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/53/7125350.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_7125350
loop_
_publ_author_name
'Zhao, Meng-Meng'
'Zhou, Lin'
'Shi, Ping-Ping'
'Zheng, Xuan'
'Chen, Xiao-Gang'
'Gao, Ji-Xing'
'Geng, Fu-Juan'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 Halogen substitution effects on optical and electrical properties in 3D
 molecular perovskites.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13275
_journal_page_last               13278
_journal_paper_doi               10.1039/c8cc07052k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C6 Cd N9, 0.5(C8 H19 Cl P), C H2 Cl0.50, C H2.50, C H2.50, C H2'
_chemical_formula_sum            'C14 H19 Cd Cl N9 P'
_chemical_formula_weight         492.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-17 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.650(5)
_cell_length_b                   16.667(5)
_cell_length_c                   15.809(5)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.447
_cell_volume                     4387(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      333(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Rigaku,SCXmini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17662
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    1.207
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.130
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.476
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3511
_refine_ls_wR_factor_ref         0.3685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2104
_reflns_number_total             3815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07052k4.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7125350
_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.18733(6) 0.29073(7) 0.50936(8) 0.1277(7) Uani 1 1 d . U .
C1 C 0.2853(15) 0.2903(15) 0.6927(15) 0.192(8) Uani 1 1 d . U .
N1 N 0.1740(14) 0.1526(11) 0.5194(17) 0.260(10) Uani 1 1 d D U .
P1 P 0.5000 -0.0069(4) 0.2500 0.194(3) Uani 1 2 d DS TU P
N2 N 0.2453(13) 0.2994(13) 0.6417(13) 0.210(7) Uani 1 1 d . U .
C2 C 0.1920(14) 0.0925(16) 0.503(2) 0.225(10) Uani 1 1 d . U .
N3 N 0.3123(11) 0.2828(19) 0.4487(19) 0.276(10) Uani 1 1 d . U .
C6 C 0.3681(14) 0.272(2) 0.4349(18) 0.257(10) Uani 1 1 d . U .
N7 N 0.1986(15) 0.0219(12) 0.4702(18) 0.276(10) Uani 1 1 d D U .
N8 N 0.3434(13) 0.2990(13) 0.7535(14) 0.221(8) Uani 1 1 d . U .
N9 N 0.4432(11) 0.2621(17) 0.3856(14) 0.267(9) Uani 1 1 d . U .
C7 C 0.3992(4) 0.0184(8) 0.2816(11) 0.275(12) Uani 0.5 1 d D U P
H7A H 0.4186 0.0428 0.3327 0.330 Uiso 0.5 1 d R U P
H7B H 0.3873 -0.0369 0.2928 0.330 Uiso 0.5 1 d R U P
C8 C 0.5380(6) 0.0680(5) 0.1783(7) 0.194(3) Uani 0.5 1 d D U P
H8A H 0.4996 0.0571 0.1344 0.233 Uiso 0.5 1 d R U P
H8B H 0.5854 0.0914 0.1541 0.233 Uiso 0.5 1 d R U P
C9 C 0.3805(6) 0.1028(7) 0.2554(13) 0.340(18) Uani 0.5 1 d D U P
H9A H 0.3377 0.0642 0.2553 0.408 Uiso 0.5 1 d R U P
H9B H 0.3908 0.1160 0.1973 0.408 Uiso 0.5 1 d R U P
C10 C 0.5000(10) -0.1013(4) 0.1944(7) 0.267(13) Uani 0.5 1 d D U P
H10A H 0.5496 -0.1091 0.1647 0.321 Uiso 0.5 1 d R U P
H10B H 0.4579 -0.0934 0.1537 0.321 Uiso 0.5 1 d R U P
Cl1 Cl 0.3166(19) 0.124(3) 0.3469(13) 0.57(2) Uani 0.5 1 d D U P
C12 C 0.434(2) -0.1012(17) 0.129(2) 0.263(18) Uani 0.5 1 d D U P
H12A H 0.4301 -0.1484 0.0947 0.395 Uiso 0.5 1 d R U P
H12B H 0.4770 -0.1083 0.1696 0.395 Uiso 0.5 1 d R U P
H12C H 0.3847 -0.0925 0.1586 0.395 Uiso 0.5 1 d R U P
C11 C 0.5082(7) 0.1491(4) 0.2044(12) 0.248(15) Uani 0.5 1 d D U P
H11A H 0.4671 0.1670 0.1662 0.373 Uiso 0.5 1 d R U P
H11B H 0.4863 0.1449 0.2605 0.373 Uiso 0.5 1 d R U P
H11C H 0.5517 0.1869 0.2044 0.373 Uiso 0.5 1 d R U P
C7A C 0.5640(8) -0.0134(11) 0.3416(7) 0.237(12) Uani 0.5 1 d D U P
H7AA H 0.6031 -0.0068 0.2975 0.284 Uiso 0.5 1 d R U P
H7AB H 0.5765 -0.0616 0.3720 0.284 Uiso 0.5 1 d R U P
C9A C 0.5204(18) -0.056(3) 0.4114(12) 0.256(17) Uani 0.5 1 d D U P
H9AA H 0.5731 -0.0519 0.4356 0.385 Uiso 0.5 1 d R U P
H9AB H 0.5084 -0.0078 0.3806 0.385 Uiso 0.5 1 d R U P
H9AC H 0.4816 -0.0631 0.4557 0.385 Uiso 0.5 1 d R U P
P2 P 0.5000 0.4907(13) 0.2500 0.197(4) Uani 0.6 2 d DS TU P
C22 C 0.3645(9) 0.4018(14) 0.245(3) 0.355(16) Uani 0.5 1 d D U P
H22A H 0.3455 0.4206 0.1913 0.426 Uiso 0.5 1 d R U P
H22B H 0.3927 0.3523 0.2361 0.426 Uiso 0.5 1 d R U P
Cl2 Cl 0.2651(10) 0.442(2) 0.2587(18) 0.464(15) Uani 0.5 1 d D U P
C21 C 0.4171(7) 0.464(2) 0.2039(12) 0.282(11) Uani 0.5 1 d D U P
H21A H 0.4194 0.5074 0.1643 0.339 Uiso 0.5 1 d R U P
H21D H 0.3912 0.4844 0.2537 0.339 Uiso 0.5 1 d R U P
C22A C 0.6275(15) 0.4105(19) 0.313(2) 0.32(2) Uani 0.5 1 d D U P
H22C H 0.6353 0.3658 0.3505 0.487 Uiso 0.5 1 d R U P
H22D H 0.6617 0.4048 0.2647 0.487 Uiso 0.5 1 d R U P
H22E H 0.6406 0.4594 0.3422 0.487 Uiso 0.5 1 d R U P
C21A C 0.5381(13) 0.4139(12) 0.3012(13) 0.273(12) Uani 0.5 1 d D U P
H21B H 0.5240 0.3655 0.2716 0.327 Uiso 0.5 1 d R U P
H21C H 0.5030 0.4199 0.3489 0.327 Uiso 0.5 1 d R U P
C23 C 0.4837(15) 0.5637(15) 0.3163(11) 0.232(11) Uani 0.5 1 d D U P
H23A H 0.4758 0.6107 0.2822 0.279 Uiso 0.5 1 d R U P
H23B H 0.5406 0.5551 0.3203 0.279 Uiso 0.5 1 d R U P
C24A C 0.6324(13) 0.464(2) 0.156(2) 0.314(19) Uani 0.5 1 d D U P
H24A H 0.6609 0.4552 0.1036 0.471 Uiso 0.5 1 d R U P
H24B H 0.6581 0.5055 0.1873 0.471 Uiso 0.5 1 d R U P
H24C H 0.6325 0.4149 0.1880 0.471 Uiso 0.5 1 d R U P
C23A C 0.5652(10) 0.5198(17) 0.1785(11) 0.271(11) Uani 0.5 1 d D U P
H23C H 0.5665 0.5674 0.1443 0.326 Uiso 0.5 1 d R U P
H23D H 0.5412 0.4781 0.1450 0.326 Uiso 0.5 1 d R U P
C24 C 0.533(2) 0.568(2) 0.3959(16) 0.28(2) Uani 0.5 1 d D U P
H24D H 0.5604 0.6142 0.4182 0.414 Uiso 0.5 1 d R U P
H24E H 0.4762 0.5793 0.3934 0.414 Uiso 0.5 1 d R U P
H24F H 0.5420 0.5229 0.4320 0.414 Uiso 0.5 1 d R U P
P2' P 0.5000 0.497(2) 0.2500 0.199(5) Uani 0.4 2 d S TU P
N4 N 0.3061(13) -0.0712(12) 0.5025(13) 0.211(9) Uani 1 1 d . U .
C5 C 0.260(2) -0.0261(16) 0.4899(19) 0.237(10) Uani 1 1 d . U .
C4 C 0.3482(13) 0.2445(17) 0.8160(15) 0.172(7) Uani 1 1 d . U .
N5 N 0.3620(13) 0.2122(12) 0.8727(13) 0.192(7) Uani 1 1 d . U .
C3 C 0.5061(13) 0.2323(18) 0.4203(16) 0.208(8) Uani 1 1 d . U .
N6 N 0.5625(9) 0.2050(12) 0.4375(11) 0.181(6) Uani 1 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
N6 Cd1 N4 91.7(8) 4_456 8_665
N6 Cd1 N3 176.9(9) 4_456 .
N4 Cd1 N3 89.7(10) 8_665 .
N6 Cd1 N5 91.2(7) 4_456 2_554
N4 Cd1 N5 89.7(7) 8_665 2_554
N3 Cd1 N5 86.0(9) . 2_554
N6 Cd1 N2 92.6(7) 4_456 .
N4 Cd1 N2 87.7(7) 8_665 .
N3 Cd1 N2 90.1(9) . .
N5 Cd1 N2 175.4(8) 2_554 .
N6 Cd1 N1 85.2(8) 4_456 .
N4 Cd1 N1 176.9(9) 8_665 .
N3 Cd1 N1 93.4(10) . .
N5 Cd1 N1 90.5(8) 2_554 .
N2 Cd1 N1 92.3(8) . .
N2 C1 N8 165(3) . .
C2 N1 Cd1 151(3) . .
C7 P1 C7 152.9(7) . 3_655
C7 P1 C7A 71.7(3) . 3_655
C7 P1 C7A 110.00(11) 3_655 3_655
C7 P1 C7A 110.00(11) . .
C7 P1 C7A 71.7(3) 3_655 .
C7A P1 C7A 173.1(10) 3_655 .
C7 P1 C8 109.89(11) . .
C7 P1 C8 48.4(6) 3_655 .
C7A P1 C8 75.1(7) 3_655 .
C7A P1 C8 109.86(11) . .
C7 P1 C8 48.4(6) . 3_655
C7 P1 C8 109.89(11) 3_655 3_655
C7A P1 C8 109.86(11) 3_655 3_655
C7A P1 C8 75.1(7) . 3_655
C8 P1 C8 92.3(7) . 3_655
C7 P1 C10 94.0(6) . 3_655
C7 P1 C10 109.84(11) 3_655 3_655
C7A P1 C10 109.89(11) 3_655 3_655
C7A P1 C10 63.6(9) . 3_655
C8 P1 C10 155.7(6) . 3_655
C8 P1 C10 107.31(6) 3_655 3_655
C7 P1 C10 109.84(11) . .
C7 P1 C10 94.0(6) 3_655 .
C7A P1 C10 63.6(9) 3_655 .
C7A P1 C10 109.89(11) . .
C8 P1 C10 107.32(6) . .
C8 P1 C10 155.7(6) 3_655 .
C10 P1 C10 58.4(8) 3_655 .
C1 N2 Cd1 161(3) . .
N1 C2 N7 166(3) . .
C6 N3 Cd1 166(3) . .
N3 C6 N9 161(4) . .
C2 N7 C5 121(3) . .
C4 N8 C1 119(2) . .
C3 N9 C6 120(2) . .
C8 C7 C9 74.9(11) 3_655 .
C8 C7 P1 65.9(3) 3_655 .
C9 C7 P1 109.67(18) . .
C7 C8 C11 128.4(8) 3_655 .
C7 C8 C9 53.1(5) 3_655 3_655
C11 C8 C9 78.4(9) . 3_655
C7 C8 P1 65.8(3) 3_655 .
C11 C8 P1 109.5(3) . .
C9 C8 P1 96.9(6) 3_655 .
C7 C9 C8 51.9(8) . 3_655
C7 C9 Cl1 94.8(14) . .
C8 C9 Cl1 92.3(14) 3_655 .
C12 C10 P1 109.6(3) . .
C12 C10 C10 133(2) . 3_655
P1 C10 C10 60.8(4) . 3_655
C12 C10 C9A 42(2) . 3_655
P1 C10 C9A 94.8(12) . 3_655
C10 C10 C9A 153.7(9) 3_655 3_655
C12 C10 C7A 52.1(7) . 3_655
P1 C10 C7A 58.2(5) . 3_655
C10 C10 C7A 107.5(5) 3_655 3_655
C9A C10 C7A 46.9(6) 3_655 3_655
C9A C12 C7A 64.3(16) 3_655 3_655
C9A C12 C10 85(2) 3_655 .
C7A C12 C10 77.4(5) 3_655 .
C11 C11 C8 109.4(7) 3_655 .
C12 C7A C9A 48(2) 3_655 .
C12 C7A P1 108.0(14) 3_655 .
C9A C7A P1 109.5(3) . .
C12 C7A C10 50.5(8) 3_655 3_655
C9A C7A C10 65.4(14) . 3_655
P1 C7A C10 58.2(5) . 3_655
C12 C9A C7A 67.3(19) 3_655 .
C12 C9A C10 53.2(13) 3_655 3_655
C7A C9A C10 67.6(12) . 3_655
C21 P2 C21 148.0(18) . 3_655
C21 P2 C23 110.7(4) . .
C21 P2 C23 93.4(13) 3_655 .
C21 P2 C23 93.4(13) . 3_655
C21 P2 C23 110.7(4) 3_655 3_655
C23 P2 C23 83.4(17) . 3_655
C21 P2 C23A 109.6(4) . .
C21 P2 C23A 80.1(9) 3_655 .
C23 P2 C23A 109.4(4) . .
C23 P2 C23A 39.3(15) 3_655 .
C21 P2 C23A 80.1(9) . 3_655
C21 P2 C23A 109.6(4) 3_655 3_655
C23 P2 C23A 39.3(15) . 3_655
C23 P2 C23A 109.4(4) 3_655 3_655
C23A P2 C23A 145.6(17) . 3_655
C21 P2 C21A 40.1(16) . 3_655
C21 P2 C21A 109.5(4) 3_655 3_655
C23 P2 C21A 146.7(14) . 3_655
C23 P2 C21A 109.2(4) 3_655 3_655
C23A P2 C21A 98.4(13) . 3_655
C23A P2 C21A 108.3(4) 3_655 3_655
C21 P2 C21A 109.5(4) . .
C21 P2 C21A 40.1(16) 3_655 .
C23 P2 C21A 109.2(4) . .
C23 P2 C21A 146.7(14) 3_655 .
C23A P2 C21A 108.3(4) . .
C23A P2 C21A 98.4(13) 3_655 .
C21A P2 C21A 77.5(17) 3_655 .
C22A C22 C21 52.3(16) 3_655 .
C22A C22 C21A 57.0(14) 3_655 3_655
C21 C22 C21A 38.6(17) . 3_655
C22A C22 Cl2 101(3) 3_655 .
C21 C22 Cl2 109.3(3) . .
C21A C22 Cl2 147(2) 3_655 .
C22A C22 C24A 137(3) 3_655 3_655
C21 C22 C24A 88.2(12) . 3_655
C21A C22 C24A 104.8(10) 3_655 3_655
Cl2 C22 C24A 73.8(17) . 3_655
C22 Cl2 C22A 25.1(17) . 3_655
C22 Cl2 C24A 54.8(16) . 3_655
C22A Cl2 C24A 74.1(9) 3_655 3_655
C21A C21 C22A 81(3) 3_655 3_655
C21A C21 C22 85(2) 3_655 .
C22A C21 C22 39(3) 3_655 .
C21A C21 P2 70.8(10) 3_655 .
C22A C21 P2 147(4) 3_655 .
C22 C21 P2 119.4(5) . .
C21A C21 P2' 74(2) 3_655 .
C22A C21 P2' 150(5) 3_655 .
C22 C21 P2' 121.7(12) . .
P2 C21 P2' 3.5(18) . .
C22 C22A C21 88.9(17) 3_655 3_655
C22 C22A C21A 91.3(18) 3_655 .
C21 C22A C21A 47.5(19) 3_655 .
C22 C22A Cl2 54(2) 3_655 3_655
C21 C22A Cl2 102(3) 3_655 3_655
C21A C22A Cl2 137.5(15) . 3_655
C21 C21A C22A 51.4(10) 3_655 .
C21 C21A P2 69.0(8) 3_655 .
C22A C21A P2 118.3(4) . .
C21 C21A P2' 67.3(9) 3_655 .
C22A C21A P2' 117.0(8) . .
P2 C21A P2' 2.2(11) . .
C21 C21A C22 56.7(12) 3_655 3_655
C22A C21A C22 31.7(17) . 3_655
P2 C21A C22 103.6(12) . 3_655
P2' C21A C22 103.4(12) . 3_655
C23A C23 C24 112(3) 3_655 .
C23A C23 P2' 72.7(15) 3_655 .
C24 C23 P2' 120.5(8) . .
C23A C23 P2 70.9(8) 3_655 .
C24 C23 P2 119.1(5) . .
P2' C23 P2 2.6(15) . .
C23A C24A C22 99.3(11) . 3_655
C23A C24A Cl2 122(2) . 3_655
C22 C24A Cl2 51.5(10) 3_655 3_655
C23 C23A C24A 170(2) 3_655 .
C23 C23A P2' 66.8(17) 3_655 .
C24A C23A P2' 121.5(18) . .
C23 C23A P2 69.8(8) 3_655 .
C24A C23A P2 118.3(4) . .
P2' C23A P2 3.6(19) . .
C23 P2' C23 89(3) . 3_655
C23 P2' C23A 115(3) . .
C23 P2' C23A 40.6(15) 3_655 .
C23 P2' C23A 40.6(16) . 3_655
C23 P2' C23A 115(3) 3_655 3_655
C23A P2' C23A 153(4) . 3_655
C23 P2' C21 113.0(11) . .
C23 P2' C21 95.0(18) 3_655 .
C23A P2' C21 109.4(5) . .
C23A P2' C21 79.9(8) 3_655 .
C23 P2' C21 95.0(18) . 3_655
C23 P2' C21 113.0(11) 3_655 3_655
C23A P2' C21 79.9(8) . 3_655
C23A P2' C21 109.4(5) 3_655 3_655
C21 P2' C21 141(5) . 3_655
C23 P2' C21A 145.9(17) . 3_655
C23 P2' C21A 108.8(5) 3_655 3_655
C23A P2' C21A 96.2(17) . 3_655
C23A P2' C21A 105.7(15) 3_655 3_655
C21 P2' C21A 39(2) . 3_655
C21 P2' C21A 104(3) 3_655 3_655
C23 P2' C21A 108.8(5) . .
C23 P2' C21A 145.9(17) 3_655 .
C23A P2' C21A 105.7(15) . .
C23A P2' C21A 96.2(17) 3_655 .
C21 P2' C21A 104(3) . .
C21 P2' C21A 39(2) 3_655 .
C21A P2' C21A 73(2) 3_655 .
C5 N4 Cd1 136(2) . 8_655
N4 C5 N7 173(3) . .
N5 C4 N8 165(3) . .
C4 N5 Cd1 136(2) . 2
N6 C3 N9 169(3) . .
C3 N6 Cd1 153(2) . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N6 2.242(15) 4_456
Cd1 N4 2.31(2) 8_665
Cd1 N3 2.296(19) .
Cd1 N5 2.31(2) 2_554
Cd1 N2 2.308(19) .
Cd1 N1 2.32(2) .
C1 N2 1.06(2) .
C1 N8 1.37(3) .
N1 C2 1.08(3) .
P1 C7 1.8003(11) .
P1 C7 1.8003(11) 3_655
P1 C7A 1.8002(10) 3_655
P1 C7A 1.8002(10) .
P1 C8 1.8012(10) .
P1 C8 1.8013(10) 3_655
P1 C10 1.8013(11) 3_655
P1 C10 1.8013(11) .
C2 N7 1.29(3) .
N3 C6 0.97(2) .
C6 N9 1.48(3) .
N7 C5 1.33(3) .
N8 C4 1.34(3) .
N9 C3 1.28(3) .
C7 C8 1.475(18) 3_655
C7 C9 1.499(2) .
C8 C7 1.475(18) 3_655
C8 C11 1.500(2) .
C8 C9 1.809(18) 3_655
C9 C8 1.809(18) 3_655
C9 Cl1 1.8300(11) .
C10 C12 1.500(2) .
C10 C10 1.76(2) 3_655
C10 C9A 1.87(3) 3_655
C10 C7A 1.90(2) 3_655
C12 C9A 1.24(6) 3_655
C12 C7A 1.54(3) 3_655
C11 C11 1.47(4) 3_655
C7A C12 1.54(3) 3_655
C7A C9A 1.500(2) .
C7A C10 1.90(2) 3_655
C9A C12 1.24(6) 3_655
C9A C10 1.87(3) 3_655
P2 C21 1.624(4) .
P2 C21 1.624(5) 3_655
P2 C23 1.629(5) .
P2 C23 1.629(5) 3_655
P2 C23A 1.641(5) .
P2 C23A 1.641(5) 3_655
P2 C21A 1.643(5) 3_655
P2 C21A 1.643(5) .
C22 C22A 0.94(5) 3_655
C22 C21 1.502(5) .
C22 C21A 1.79(3) 3_655
C22 Cl2 1.800(2) .
C22 C24A 1.88(5) 3_655
Cl2 C22A 2.18(4) 3_655
Cl2 C24A 2.21(4) 3_655
C21 C21A 1.12(4) 3_655
C21 C22A 1.19(3) 3_655
C21 P2' 1.66(2) .
C22A C22 0.94(5) 3_655
C22A C21 1.19(3) 3_655
C22A C21A 1.501(5) .
C22A Cl2 2.18(4) 3_655
C21A C21 1.12(4) 3_655
C21A P2' 1.73(4) .
C21A C22 1.79(3) 3_655
C23 C23A 1.10(4) 3_655
C23 C24 1.501(5) .
C23 P2' 1.55(4) .
C24A C23A 1.502(5) .
C24A C22 1.88(5) 3_655
C24A Cl2 2.21(4) 3_655
C23A C23 1.10(4) 3_655
C23A P2' 1.613(14) .
P2' C23 1.55(4) 3_655
P2' C23A 1.613(14) 3_655
P2' C21 1.66(2) 3_655
P2' C21A 1.73(4) 3_655
N4 C5 1.10(3) .
N4 Cd1 2.31(2) 8_655
C4 N5 1.07(2) .
N5 Cd1 2.31(2) 2
C3 N6 1.08(2) .
N6 Cd1 2.242(15) 4_556
