#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:37:47 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133269.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_7133269
loop_
_publ_author_name
'Wang, Shih-Yu'
'Lin, Lin-Ting'
'Rani, Alisha'
'Lee, Guan-Sian'
'Chan, Yi-Tsu'
_publ_section_title
;
 Stepwise construction of a metallocatenane based on non-labile
 bis(terpyridine)-CdII complexes.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7914
_journal_page_last               7917
_journal_paper_doi               10.1039/d4cc02919d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C79 H69.5 Cd F12 N8.5 O8 P2'
_chemical_formula_weight         1668.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-06-16 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.228(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4369(2)
_cell_length_b                   24.8732(5)
_cell_length_c                   25.4913(5)
_cell_measurement_reflns_used    15681
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1750
_cell_measurement_theta_min      3.2270
_cell_volume                     7734.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57324
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         17384
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+43.3900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                12579
_reflns_number_total             17384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc02919d2.cif
_cod_data_source_block           ic18379
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133269.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C79 H69.50 Cd F12 N8.50 O8 P2'
_cod_database_code               7133269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.34647(3) 0.237233(16) 0.201117(15) 0.02083(11) Uani 1 1 d . . .
O1 O 0.5080(4) 0.1934(2) 0.10252(19) 0.0473(12) Uani 1 1 d . . .
O2 O 0.3044(4) 0.34402(18) 0.03644(17) 0.0397(10) Uani 1 1 d . . .
O3 O 0.5776(3) 0.19615(18) 0.36805(17) 0.0375(10) Uani 1 1 d . . .
O4 O 0.3572(3) 0.34314(17) 0.30816(18) 0.0375(10) Uani 1 1 d . . .
O5 O 0.3937(4) 0.0991(2) 0.1447(2) 0.0530(13) Uani 1 1 d . . .
O6 O 0.4422(4) 0.0962(2) 0.3300(2) 0.0483(12) Uani 1 1 d . . .
O7 O 0.0531(4) 0.31045(19) 0.06994(16) 0.0409(11) Uani 1 1 d . . .
O8 O 0.1364(3) 0.31860(18) 0.25564(15) 0.0337(10) Uani 1 1 d . . .
N1 N 0.2720(3) 0.21923(18) 0.10699(17) 0.0227(9) Uani 1 1 d . . .
N2 N 0.1957(3) 0.18396(18) 0.19467(17) 0.0224(9) Uani 1 1 d . . .
N3 N 0.3132(3) 0.21892(18) 0.28984(17) 0.0215(9) Uani 1 1 d . . .
N4 N 0.5102(4) 0.18267(18) 0.23090(18) 0.0236(9) Uani 1 1 d . . .
N5 N 0.4979(3) 0.28995(18) 0.20664(16) 0.0209(9) Uani 1 1 d . . .
N6 N 0.2902(3) 0.32873(18) 0.17675(17) 0.0222(9) Uani 1 1 d . . .
C1 C 0.3093(4) 0.2372(2) 0.0641(2) 0.0266(11) Uani 1 1 d . . .
C2 C 0.2559(5) 0.2255(2) 0.0121(2) 0.0326(13) Uani 1 1 d . . .
H2A H 0.2841 0.2386 -0.0175 0.039 Uiso 1 1 calc R . .
C3 C 0.1623(5) 0.1949(3) 0.0039(2) 0.0394(15) Uani 1 1 d . . .
H3A H 0.1256 0.1861 -0.0313 0.047 Uiso 1 1 calc R . .
C4 C 0.1226(5) 0.1773(3) 0.0476(2) 0.0359(14) Uani 1 1 d . . .
H4A H 0.0567 0.1570 0.0429 0.043 Uiso 1 1 calc R . .
C5 C 0.1797(4) 0.1894(2) 0.0986(2) 0.0259(11) Uani 1 1 d . . .
C6 C 0.1401(4) 0.1690(2) 0.1468(2) 0.0229(11) Uani 1 1 d . . .
C7 C 0.0504(4) 0.1351(2) 0.1415(2) 0.0274(12) Uani 1 1 d . . .
H7A H 0.0132 0.1245 0.1068 0.033 Uiso 1 1 calc R . .
C8 C 0.0140(4) 0.1165(2) 0.1866(2) 0.0250(11) Uani 1 1 d . . .
C9 C 0.0722(4) 0.1339(2) 0.2359(2) 0.0251(11) Uani 1 1 d . . .
H9A H 0.0497 0.1228 0.2678 0.030 Uiso 1 1 calc R . .
C10 C 0.1624(4) 0.1670(2) 0.2389(2) 0.0213(10) Uani 1 1 d . . .
C11 C 0.2282(4) 0.1855(2) 0.2912(2) 0.0234(11) Uani 1 1 d . . .
C12 C 0.1997(5) 0.1689(2) 0.3388(2) 0.0285(12) Uani 1 1 d . . .
H12A H 0.1405 0.1448 0.3387 0.034 Uiso 1 1 calc R . .
C13 C 0.2604(5) 0.1887(3) 0.3869(2) 0.0331(13) Uani 1 1 d . . .
H13A H 0.2418 0.1789 0.4200 0.040 Uiso 1 1 calc R . .
C14 C 0.3470(5) 0.2224(2) 0.3857(2) 0.0308(13) Uani 1 1 d . . .
H14A H 0.3895 0.2359 0.4181 0.037 Uiso 1 1 calc R . .
C15 C 0.3725(4) 0.2368(2) 0.3367(2) 0.0242(11) Uani 1 1 d . . .
C16 C -0.0798(4) 0.0791(2) 0.1813(2) 0.0288(12) Uani 1 1 d . . .
C17 C -0.1637(5) 0.0810(3) 0.1366(3) 0.0342(14) Uani 1 1 d . . .
H17A H -0.1625 0.1076 0.1100 0.041 Uiso 1 1 calc R . .
C18 C -0.2495(5) 0.0444(3) 0.1305(3) 0.0472(17) Uani 1 1 d . . .
H18A H -0.3061 0.0455 0.0996 0.057 Uiso 1 1 calc R . .
C19 C -0.2521(6) 0.0060(3) 0.1700(4) 0.054(2) Uani 1 1 d . . .
H19A H -0.3111 -0.0188 0.1661 0.065 Uiso 1 1 calc R . .
C20 C -0.1708(6) 0.0040(3) 0.2139(3) 0.0528(19) Uani 1 1 d . . .
H20A H -0.1731 -0.0225 0.2406 0.063 Uiso 1 1 calc R . .
C21 C -0.0831(5) 0.0406(3) 0.2204(3) 0.0368(14) Uani 1 1 d . . .
H21A H -0.0266 0.0391 0.2514 0.044 Uiso 1 1 calc R . .
C22 C 0.4115(5) 0.2706(3) 0.0711(2) 0.0303(13) Uani 1 1 d . . .
C23 C 0.5131(5) 0.2457(3) 0.0874(2) 0.0370(15) Uani 1 1 d . . .
C24 C 0.6091(6) 0.2745(4) 0.0874(3) 0.051(2) Uani 1 1 d . . .
H24A H 0.6786 0.2580 0.0989 0.061 Uiso 1 1 calc R . .
C25 C 0.6021(6) 0.3267(4) 0.0705(3) 0.053(2) Uani 1 1 d . . .
H25A H 0.6680 0.3461 0.0707 0.063 Uiso 1 1 calc R . .
C26 C 0.5044(6) 0.3521(3) 0.0535(3) 0.0487(19) Uani 1 1 d . . .
H26A H 0.5022 0.3885 0.0420 0.058 Uiso 1 1 calc R . .
C27 C 0.4071(5) 0.3234(3) 0.0533(2) 0.0359(14) Uani 1 1 d . . .
C28 C 0.6058(6) 0.1624(4) 0.1098(3) 0.056(2) Uani 1 1 d . . .
H28A H 0.5907 0.1258 0.1207 0.085 Uiso 1 1 calc R . .
H28B H 0.6616 0.1790 0.1375 0.085 Uiso 1 1 calc R . .
H28C H 0.6326 0.1610 0.0761 0.085 Uiso 1 1 calc R . .
C29 C 0.2941(7) 0.3962(3) 0.0130(3) 0.054(2) Uani 1 1 d . . .
H29A H 0.2164 0.4058 0.0031 0.081 Uiso 1 1 calc R . .
H29B H 0.3266 0.3963 -0.0191 0.081 Uiso 1 1 calc R . .
H29C H 0.3323 0.4224 0.0387 0.081 Uiso 1 1 calc R . .
C30 C 0.4713(4) 0.2713(2) 0.3382(2) 0.0270(12) Uani 1 1 d . . .
C31 C 0.5752(5) 0.2500(2) 0.3580(2) 0.0284(13) Uani 1 1 d . . .
C32 C 0.6683(5) 0.2832(3) 0.3659(2) 0.0340(14) Uani 1 1 d . . .
H32A H 0.7391 0.2686 0.3786 0.041 Uiso 1 1 calc R . .
C33 C 0.6556(5) 0.3370(3) 0.3550(2) 0.0399(16) Uani 1 1 d . . .
H33A H 0.7184 0.3596 0.3612 0.048 Uiso 1 1 calc R . .
C34 C 0.5535(5) 0.3596(3) 0.3352(2) 0.0336(13) Uani 1 1 d . . .
H34A H 0.5465 0.3969 0.3272 0.040 Uiso 1 1 calc R . .
C35 C 0.4609(5) 0.3260(2) 0.3271(2) 0.0304(13) Uani 1 1 d . . .
C36 C 0.6796(5) 0.1719(3) 0.3918(3) 0.0451(17) Uani 1 1 d . . .
H36A H 0.6685 0.1333 0.3967 0.068 Uiso 1 1 calc R . .
H36B H 0.7076 0.1886 0.4266 0.068 Uiso 1 1 calc R . .
H36C H 0.7325 0.1770 0.3684 0.068 Uiso 1 1 calc R . .
C37 C 0.3384(6) 0.3991(3) 0.2990(3) 0.0412(15) Uani 1 1 d . . .
H37A H 0.2600 0.4054 0.2856 0.062 Uiso 1 1 calc R . .
H37B H 0.3801 0.4118 0.2725 0.062 Uiso 1 1 calc R . .
H37C H 0.3619 0.4188 0.3326 0.062 Uiso 1 1 calc R . .
C38 C 0.5160(5) 0.1293(2) 0.2413(2) 0.0293(12) Uani 1 1 d . . .
C39 C 0.6155(5) 0.1032(3) 0.2575(3) 0.0373(14) Uani 1 1 d . . .
H39A H 0.6170 0.0655 0.2637 0.045 Uiso 1 1 calc R . .
C40 C 0.7112(5) 0.1315(3) 0.2645(3) 0.0354(14) Uani 1 1 d . . .
H40A H 0.7798 0.1139 0.2756 0.042 Uiso 1 1 calc R . .
C41 C 0.7060(4) 0.1865(2) 0.2551(2) 0.0296(12) Uani 1 1 d . . .
H41A H 0.7710 0.2075 0.2607 0.036 Uiso 1 1 calc R . .
C42 C 0.6041(4) 0.2106(2) 0.2374(2) 0.0238(11) Uani 1 1 d . . .
C43 C 0.5979(4) 0.2693(2) 0.2252(2) 0.0234(11) Uani 1 1 d . . .
C44 C 0.6914(4) 0.3014(2) 0.2310(2) 0.0263(12) Uani 1 1 d . . .
H44A H 0.7613 0.2867 0.2458 0.032 Uiso 1 1 calc R . .
C45 C 0.6820(4) 0.3545(2) 0.2154(2) 0.0275(12) Uani 1 1 d . . .
C46 C 0.5771(4) 0.3750(2) 0.1952(2) 0.0281(12) Uani 1 1 d . . .
H46A H 0.5679 0.4113 0.1838 0.034 Uiso 1 1 calc R . .
C47 C 0.4867(4) 0.3415(2) 0.1922(2) 0.0233(11) Uani 1 1 d . . .
C48 C 0.3736(4) 0.3623(2) 0.1733(2) 0.0210(10) Uani 1 1 d . . .
C49 C 0.3569(5) 0.4144(2) 0.1528(2) 0.0298(12) Uani 1 1 d . . .
H49A H 0.4174 0.4371 0.1507 0.036 Uiso 1 1 calc R . .
C50 C 0.2504(5) 0.4325(2) 0.1354(2) 0.0312(13) Uani 1 1 d . . .
H50A H 0.2369 0.4677 0.1213 0.037 Uiso 1 1 calc R . .
C51 C 0.1648(5) 0.3986(2) 0.1388(2) 0.0306(13) Uani 1 1 d . . .
H51A H 0.0913 0.4101 0.1270 0.037 Uiso 1 1 calc RD . .
C52 C 0.1869(4) 0.3473(2) 0.1599(2) 0.0254(11) Uani 1 1 d . . .
C53 C 0.7803(5) 0.3898(2) 0.2191(3) 0.0340(14) Uani 1 1 d . . .
C54 C 0.8632(5) 0.3874(3) 0.2652(3) 0.0431(17) Uani 1 1 d . . .
H54A H 0.8578 0.3635 0.2937 0.052 Uiso 1 1 calc R . .
C55 C 0.9542(5) 0.4213(3) 0.2678(4) 0.060(2) Uani 1 1 d . . .
H55A H 1.0107 0.4205 0.2988 0.072 Uiso 1 1 calc R . .
C56 C 0.9641(6) 0.4552(3) 0.2276(4) 0.065(3) Uani 1 1 d . . .
H56A H 1.0275 0.4772 0.2302 0.078 Uiso 1 1 calc R . .
C57 C 0.8819(7) 0.4578(3) 0.1828(4) 0.067(3) Uani 1 1 d . . .
H57A H 0.8885 0.4817 0.1545 0.080 Uiso 1 1 calc R . .
C58 C 0.7898(6) 0.4256(3) 0.1788(3) 0.0482(18) Uani 1 1 d . . .
H58A H 0.7327 0.4282 0.1481 0.058 Uiso 1 1 calc R . .
C59 C 0.4125(5) 0.0973(2) 0.2368(3) 0.0341(14) Uani 1 1 d . . .
C60 C 0.3558(5) 0.0795(3) 0.1873(3) 0.0421(16) Uani 1 1 d . . .
C61 C 0.2671(6) 0.0454(3) 0.1844(4) 0.052(2) Uani 1 1 d . . .
H61A H 0.2287 0.0330 0.1507 0.063 Uiso 1 1 calc R . .
C62 C 0.2352(6) 0.0296(3) 0.2298(4) 0.059(2) Uani 1 1 d . . .
H62A H 0.1730 0.0069 0.2273 0.070 Uiso 1 1 calc R . .
C63 C 0.2902(6) 0.0454(3) 0.2794(4) 0.053(2) Uani 1 1 d . . .
H63A H 0.2669 0.0336 0.3108 0.063 Uiso 1 1 calc R . .
C64 C 0.3803(5) 0.0788(2) 0.2828(3) 0.0413(16) Uani 1 1 d . . .
C65 C 0.3477(8) 0.0783(4) 0.0930(3) 0.069(2) Uani 1 1 d . . .
H65A H 0.3827 0.0956 0.0661 0.104 Uiso 1 1 calc R . .
H65B H 0.2687 0.0855 0.0848 0.104 Uiso 1 1 calc R . .
H65C H 0.3601 0.0394 0.0925 0.104 Uiso 1 1 calc R . .
C66 C 0.4245(7) 0.0725(3) 0.3775(4) 0.064(2) Uani 1 1 d . . .
H66A H 0.4736 0.0890 0.4080 0.095 Uiso 1 1 calc R . .
H66B H 0.4394 0.0339 0.3767 0.095 Uiso 1 1 calc R . .
H66C H 0.3482 0.0782 0.3809 0.095 Uiso 1 1 calc R . .
C67 C 0.0923(4) 0.3113(2) 0.1631(2) 0.0257(11) Uani 1 1 d . . .
C68 C 0.0219(5) 0.2948(2) 0.1163(2) 0.0312(13) Uani 1 1 d . . .
C69 C -0.0701(5) 0.2637(3) 0.1180(3) 0.0375(14) Uani 1 1 d . . .
H69A H -0.1179 0.2524 0.0862 0.045 Uiso 1 1 calc R . .
C70 C -0.0894(5) 0.2497(3) 0.1681(3) 0.0358(14) Uani 1 1 d . . .
H70A H -0.1508 0.2276 0.1700 0.043 Uiso 1 1 calc R . .
C71 C -0.0235(4) 0.2665(2) 0.2153(2) 0.0314(13) Uani 1 1 d . . .
H71A H -0.0399 0.2566 0.2488 0.038 Uiso 1 1 calc R . .
C72 C 0.0668(4) 0.2979(2) 0.2125(2) 0.0263(12) Uani 1 1 d . . .
C73 C -0.0236(7) 0.3027(4) 0.0210(3) 0.060(2) Uani 1 1 d . . .
H73A H 0.0083 0.3154 -0.0089 0.090 Uiso 1 1 calc R . .
H73B H -0.0907 0.3229 0.0221 0.090 Uiso 1 1 calc R . .
H73C H -0.0411 0.2643 0.0163 0.090 Uiso 1 1 calc R . .
C74 C 0.1131(5) 0.3081(3) 0.3072(2) 0.0348(14) Uani 1 1 d . . .
H74A H 0.1690 0.3251 0.3346 0.052 Uiso 1 1 calc R . .
H74B H 0.1133 0.2692 0.3133 0.052 Uiso 1 1 calc R . .
H74C H 0.0408 0.3228 0.3092 0.052 Uiso 1 1 calc R . .
P1 P -0.01351(17) 0.05119(8) 0.38942(8) 0.0464(4) Uani 1 1 d D . .
F1 F -0.0366(4) 0.09516(18) 0.34370(19) 0.0640(12) Uani 1 1 d D . .
F2 F 0.0088(7) 0.0066(3) 0.4323(3) 0.121(3) Uani 1 1 d D . .
F3 F 0.1048(4) 0.0424(2) 0.3773(3) 0.0891(19) Uani 1 1 d D . .
F4 F -0.0590(4) 0.00601(18) 0.3474(2) 0.0680(13) Uani 1 1 d D . .
F5 F -0.1327(5) 0.0605(3) 0.3991(3) 0.102(2) Uani 1 1 d D . .
F6 F 0.0321(6) 0.0963(2) 0.4311(2) 0.109(2) Uani 1 1 d D . .
P2 P 0.3040(3) 0.36878(18) 0.47460(13) 0.0478(11) Uani 0.529(4) 1 d P A 1
F7 F 0.3162(7) 0.3194(4) 0.5110(4) 0.067(3) Uani 0.529(4) 1 d P A 1
F8 F 0.2961(9) 0.4131(7) 0.4378(4) 0.116(5) Uani 0.529(4) 1 d P A 1
F9 F 0.2164(8) 0.3953(5) 0.5062(4) 0.088(4) Uani 0.529(4) 1 d P A 1
F10 F 0.3980(8) 0.4021(5) 0.5132(4) 0.090(4) Uani 0.529(4) 1 d P A 1
F11 F 0.3889(9) 0.3500(6) 0.4431(5) 0.103(4) Uani 0.529(4) 1 d P A 1
F12 F 0.2111(10) 0.3434(7) 0.4335(5) 0.127(6) Uani 0.529(4) 1 d P A 1
P2' P 0.9858(4) 0.40861(18) 0.44146(16) 0.0518(12) Uani 0.471(4) 1 d PD A 2
F7' F 0.9249(14) 0.3640(6) 0.4650(8) 0.153(8) Uani 0.471(4) 1 d PD A 2
F8' F 1.0354(13) 0.4539(5) 0.4154(8) 0.169(9) Uani 0.471(4) 1 d PD A 2
F9' F 1.0784(12) 0.4208(8) 0.4917(5) 0.161(9) Uani 0.471(4) 1 d PD A 2
F10' F 0.9194(12) 0.4502(5) 0.4644(6) 0.121(5) Uani 0.471(4) 1 d PD A 2
F11' F 0.9024(9) 0.3918(6) 0.3942(6) 0.126(6) Uani 0.471(4) 1 d PD A 2
F12' F 1.0656(9) 0.3663(5) 0.4216(6) 0.102(5) Uani 0.471(4) 1 d PD A 2
N7 N 0.9221(5) 0.2331(3) 0.3456(3) 0.0629(19) Uani 1 1 d D . .
C75 C 0.9698(6) 0.2367(3) 0.3887(3) 0.0488(18) Uani 1 1 d D . .
C76 C 1.0289(7) 0.2410(4) 0.4432(3) 0.065(2) Uani 1 1 d D . .
H76A H 0.9977 0.2702 0.4613 0.097 Uiso 1 1 calc R . .
H76B H 1.1063 0.2487 0.4434 0.097 Uiso 1 1 calc R . .
H76C H 1.0229 0.2071 0.4620 0.097 Uiso 1 1 calc R . .
N8 N 0.2359(15) 0.0377(6) 0.5196(6) 0.084(5) Uani 0.50 1 d P . .
C77 C 0.358(2) 0.0450(7) 0.5298(7) 0.076(6) Uani 0.50 1 d P . .
C78 C 0.446(2) 0.0488(9) 0.5403(10) 0.104(9) Uani 0.50 1 d P . .
H78A H 0.4647 0.0853 0.5532 0.157 Uiso 0.50 1 calc PR . .
H78B H 0.4775 0.0416 0.5087 0.157 Uiso 0.50 1 calc PR . .
H78C H 0.4744 0.0229 0.5685 0.157 Uiso 0.50 1 calc PR . .
N9 N 0.4603(12) 0.4970(7) 0.4055(6) 0.072(6) Uani 0.504(18) 1 d PD B 1
C79 C 0.5454(13) 0.4831(7) 0.4268(7) 0.047(4) Uani 0.504(18) 1 d PD B 1
C80 C 0.6525(14) 0.4664(8) 0.4551(7) 0.053(5) Uani 0.504(18) 1 d PD B 1
H80A H 0.6903 0.4471 0.4306 0.079 Uiso 0.504(18) 1 calc PR B 1
H80B H 0.6442 0.4427 0.4848 0.079 Uiso 0.504(18) 1 calc PR B 1
H80C H 0.6954 0.4981 0.4691 0.079 Uiso 0.504(18) 1 calc PR B 1
N9' N 0.4862(17) 0.5415(7) 0.4503(8) 0.098(9) Uani 0.496(18) 1 d PD B 2
C79' C 0.5315(18) 0.5012(9) 0.4520(10) 0.069(6) Uani 0.496(18) 1 d PD B 2
C80' C 0.593(2) 0.4519(8) 0.4574(11) 0.080(7) Uani 0.496(18) 1 d PD B 2
H80D H 0.6474 0.4532 0.4340 0.120 Uiso 0.496(18) 1 calc PR B 2
H80E H 0.5437 0.4215 0.4471 0.120 Uiso 0.496(18) 1 calc PR B 2
H80F H 0.6314 0.4476 0.4946 0.120 Uiso 0.496(18) 1 calc PR B 2
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
N2 Cd1 N5 179.25(16) . . ?
N2 Cd1 N3 70.69(15) . . ?
N5 Cd1 N3 109.92(15) . . ?
N2 Cd1 N6 109.57(15) . . ?
N5 Cd1 N6 70.71(15) . . ?
N3 Cd1 N6 108.80(14) . . ?
N2 Cd1 N1 70.88(15) . . ?
N5 Cd1 N1 108.52(15) . . ?
N3 Cd1 N1 141.57(15) . . ?
N6 Cd1 N1 83.40(15) . . ?
N2 Cd1 N4 108.92(15) . . ?
N5 Cd1 N4 70.81(15) . . ?
N3 Cd1 N4 83.62(14) . . ?
N6 Cd1 N4 141.51(14) . . ?
N1 Cd1 N4 109.74(15) . . ?
C23 O1 C28 118.0(6) . . ?
C27 O2 C29 118.4(5) . . ?
C31 O3 C36 118.7(5) . . ?
C35 O4 C37 118.8(5) . . ?
C60 O5 C65 118.0(6) . . ?
C64 O6 C66 118.1(6) . . ?
C68 O7 C73 117.4(5) . . ?
C72 O8 C74 117.7(4) . . ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Cd1 127.9(3) . . ?
C5 N1 Cd1 113.9(3) . . ?
C6 N2 C10 119.4(4) . . ?
C6 N2 Cd1 120.1(3) . . ?
C10 N2 Cd1 120.5(3) . . ?
C11 N3 C15 118.4(4) . . ?
C11 N3 Cd1 114.7(3) . . ?
C15 N3 Cd1 126.9(3) . . ?
C42 N4 C38 118.2(5) . . ?
C42 N4 Cd1 113.8(3) . . ?
C38 N4 Cd1 128.0(4) . . ?
C47 N5 C43 120.3(4) . . ?
C47 N5 Cd1 119.7(3) . . ?
C43 N5 Cd1 120.0(4) . . ?
C48 N6 C52 117.6(5) . . ?
C48 N6 Cd1 114.2(3) . . ?
C52 N6 Cd1 127.6(4) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 C22 120.4(5) . . ?
C2 C1 C22 117.9(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 118.6(5) . . ?
C3 C4 C5 119.5(5) . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 117.5(5) . . ?
C4 C5 C6 120.4(5) . . ?
N2 C6 C7 121.6(5) . . ?
N2 C6 C5 117.5(5) . . ?
C7 C6 C5 120.9(5) . . ?
C6 C7 C8 120.4(5) . . ?
C9 C8 C7 116.5(5) . . ?
C9 C8 C16 122.8(5) . . ?
C7 C8 C16 120.7(5) . . ?
C10 C9 C8 120.6(5) . . ?
N2 C10 C9 121.4(5) . . ?
N2 C10 C11 116.6(4) . . ?
C9 C10 C11 122.0(5) . . ?
N3 C11 C12 122.6(5) . . ?
N3 C11 C10 117.4(4) . . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C13 118.3(5) . . ?
C14 C13 C12 119.3(5) . . ?
C13 C14 C15 119.6(5) . . ?
N3 C15 C14 121.8(5) . . ?
N3 C15 C30 121.2(5) . . ?
C14 C15 C30 117.0(5) . . ?
C17 C16 C21 119.4(5) . . ?
C17 C16 C8 120.5(5) . . ?
C21 C16 C8 120.1(5) . . ?
C16 C17 C18 120.4(6) . . ?
C17 C18 C19 119.7(7) . . ?
C20 C19 C18 120.3(6) . . ?
C19 C20 C21 120.6(7) . . ?
C16 C21 C20 119.5(6) . . ?
C27 C22 C23 119.5(6) . . ?
C27 C22 C1 120.4(5) . . ?
C23 C22 C1 119.2(6) . . ?
O1 C23 C24 125.3(6) . . ?
O1 C23 C22 114.7(5) . . ?
C24 C23 C22 120.0(7) . . ?
C25 C24 C23 119.1(7) . . ?
C26 C25 C24 122.7(7) . . ?
C25 C26 C27 118.6(7) . . ?
O2 C27 C22 115.7(5) . . ?
O2 C27 C26 124.2(7) . . ?
C22 C27 C26 120.1(7) . . ?
C35 C30 C31 119.2(5) . . ?
C35 C30 C15 120.9(5) . . ?
C31 C30 C15 119.4(5) . . ?
O3 C31 C30 115.2(5) . . ?
O3 C31 C32 124.3(5) . . ?
C30 C31 C32 120.4(6) . . ?
C33 C32 C31 119.2(6) . . ?
C32 C33 C34 121.9(6) . . ?
C33 C34 C35 118.6(6) . . ?
O4 C35 C30 115.1(5) . . ?
O4 C35 C34 124.1(6) . . ?
C30 C35 C34 120.7(6) . . ?
N4 C38 C39 121.9(5) . . ?
N4 C38 C59 119.7(5) . . ?
C39 C38 C59 118.4(5) . . ?
C40 C39 C38 120.1(6) . . ?
C39 C40 C41 118.4(5) . . ?
C40 C41 C42 119.2(5) . . ?
N4 C42 C41 122.2(5) . . ?
N4 C42 C43 118.2(5) . . ?
C41 C42 C43 119.6(5) . . ?
N5 C43 C44 120.9(5) . . ?
N5 C43 C42 117.0(4) . . ?
C44 C43 C42 122.1(5) . . ?
C45 C44 C43 119.7(5) . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C53 121.5(5) . . ?
C46 C45 C53 120.2(5) . . ?
C47 C46 C45 119.2(5) . . ?
N5 C47 C46 121.4(5) . . ?
N5 C47 C48 117.7(4) . . ?
C46 C47 C48 120.9(5) . . ?
N6 C48 C49 122.6(5) . . ?
N6 C48 C47 117.0(5) . . ?
C49 C48 C47 120.4(5) . . ?
C50 C49 C48 118.8(5) . . ?
C51 C50 C49 119.0(6) . . ?
C50 C51 C52 119.3(5) . . ?
N6 C52 C51 122.6(5) . . ?
N6 C52 C67 119.1(5) . . ?
C51 C52 C67 118.2(5) . . ?
C58 C53 C54 119.6(6) . . ?
C58 C53 C45 121.2(6) . . ?
C54 C53 C45 119.1(6) . . ?
C55 C54 C53 117.9(7) . . ?
C56 C55 C54 122.1(8) . . ?
C55 C56 C57 119.7(7) . . ?
C56 C57 C58 120.2(8) . . ?
C53 C58 C57 120.4(8) . . ?
C64 C59 C60 118.8(6) . . ?
C64 C59 C38 119.8(6) . . ?
C60 C59 C38 120.8(6) . . ?
O5 C60 C61 125.3(7) . . ?
O5 C60 C59 114.7(5) . . ?
C61 C60 C59 119.9(7) . . ?
C62 C61 C60 119.9(8) . . ?
C61 C62 C63 121.9(7) . . ?
C62 C63 C64 118.8(7) . . ?
O6 C64 C63 123.8(7) . . ?
O6 C64 C59 115.6(6) . . ?
C63 C64 C59 120.6(7) . . ?
C68 C67 C72 119.0(5) . . ?
C68 C67 C52 119.9(5) . . ?
C72 C67 C52 120.8(5) . . ?
O7 C68 C69 124.0(5) . . ?
O7 C68 C67 114.7(5) . . ?
C69 C68 C67 121.3(5) . . ?
C70 C69 C68 117.4(6) . . ?
C71 C70 C69 123.0(6) . . ?
C72 C71 C70 118.5(5) . . ?
O8 C72 C71 124.6(5) . . ?
O8 C72 C67 114.7(5) . . ?
C71 C72 C67 120.7(5) . . ?
F2 P1 F5 92.2(4) . . ?
F2 P1 F6 92.4(4) . . ?
F5 P1 F6 91.0(4) . . ?
F2 P1 F3 89.6(4) . . ?
F5 P1 F3 177.7(4) . . ?
F6 P1 F3 90.2(4) . . ?
F2 P1 F4 87.8(3) . . ?
F5 P1 F4 89.2(3) . . ?
F6 P1 F4 179.7(4) . . ?
F3 P1 F4 89.5(3) . . ?
F2 P1 F1 177.8(4) . . ?
F5 P1 F1 88.4(3) . . ?
F6 P1 F1 89.6(3) . . ?
F3 P1 F1 89.7(3) . . ?
F4 P1 F1 90.2(3) . . ?
F8 P2 F11 81.8(8) . . ?
F8 P2 F7 175.9(7) . . ?
F11 P2 F7 94.4(7) . . ?
F8 P2 F12 85.6(8) . . ?
F11 P2 F12 91.2(7) . . ?
F7 P2 F12 93.2(8) . . ?
F8 P2 F10 87.3(7) . . ?
F11 P2 F10 89.2(6) . . ?
F7 P2 F10 94.0(6) . . ?
F12 P2 F10 172.7(9) . . ?
F8 P2 F9 92.6(7) . . ?
F11 P2 F9 173.8(8) . . ?
F7 P2 F9 91.3(6) . . ?
F12 P2 F9 91.0(7) . . ?
F10 P2 F9 88.0(6) . . ?
F11' P2' F8' 97.8(9) . . ?
F11' P2' F10' 99.2(8) . . ?
F8' P2' F10' 87.7(9) . . ?
F11' P2' F7' 78.1(10) . . ?
F8' P2' F7' 174.7(10) . . ?
F10' P2' F7' 89.7(8) . . ?
F11' P2' F9' 174.5(9) . . ?
F8' P2' F9' 85.2(10) . . ?
F10' P2' F9' 85.5(8) . . ?
F7' P2' F9' 99.2(11) . . ?
F11' P2' F12' 86.3(7) . . ?
F8' P2' F12' 91.2(9) . . ?
F10' P2' F12' 174.5(8) . . ?
F7' P2' F12' 91.8(8) . . ?
F9' P2' F12' 89.0(7) . . ?
N7 C75 C76 179.4(9) . . ?
C78 C77 N8 175(2) . . ?
N9 C79 C80 178(2) . . ?
N9' C79' C80' 176(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.276(4) . ?
Cd1 N5 2.277(4) . ?
Cd1 N3 2.421(4) . ?
Cd1 N6 2.426(4) . ?
Cd1 N1 2.439(4) . ?
Cd1 N4 2.441(4) . ?
O1 C23 1.363(8) . ?
O1 C28 1.421(8) . ?
O2 C27 1.366(8) . ?
O2 C29 1.425(8) . ?
O3 C31 1.362(7) . ?
O3 C36 1.428(7) . ?
O4 C35 1.355(7) . ?
O4 C37 1.424(7) . ?
O5 C60 1.354(9) . ?
O5 C65 1.429(9) . ?
O6 C64 1.366(9) . ?
O6 C66 1.402(9) . ?
O7 C68 1.369(7) . ?
O7 C73 1.428(7) . ?
O8 C72 1.362(7) . ?
O8 C74 1.425(7) . ?
N1 C1 1.345(7) . ?
N1 C5 1.350(7) . ?
N2 C6 1.334(7) . ?
N2 C10 1.342(7) . ?
N3 C11 1.350(7) . ?
N3 C15 1.351(7) . ?
N4 C42 1.341(7) . ?
N4 C38 1.352(7) . ?
N5 C47 1.334(7) . ?
N5 C43 1.344(7) . ?
N6 C48 1.349(7) . ?
N6 C52 1.354(7) . ?
C1 C2 1.392(8) . ?
C1 C22 1.498(8) . ?
C2 C3 1.371(8) . ?
C3 C4 1.376(8) . ?
C4 C5 1.387(8) . ?
C5 C6 1.496(7) . ?
C6 C7 1.384(7) . ?
C7 C8 1.395(8) . ?
C8 C9 1.391(8) . ?
C8 C16 1.478(7) . ?
C9 C10 1.382(7) . ?
C10 C11 1.496(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.397(8) . ?
C13 C14 1.369(8) . ?
C14 C15 1.395(7) . ?
C15 C30 1.493(8) . ?
C16 C17 1.388(8) . ?
C16 C21 1.389(8) . ?
C17 C18 1.389(8) . ?
C18 C19 1.390(11) . ?
C19 C20 1.356(11) . ?
C20 C21 1.407(9) . ?
C22 C27 1.388(9) . ?
C22 C23 1.395(9) . ?
C23 C24 1.392(9) . ?
C24 C25 1.365(12) . ?
C25 C26 1.364(11) . ?
C26 C27 1.405(9) . ?
C30 C35 1.391(8) . ?
C30 C31 1.396(8) . ?
C31 C32 1.405(8) . ?
C32 C33 1.368(10) . ?
C33 C34 1.390(9) . ?
C34 C35 1.404(8) . ?
C38 C39 1.389(8) . ?
C38 C59 1.499(8) . ?
C39 C40 1.364(9) . ?
C40 C41 1.389(8) . ?
C41 C42 1.395(7) . ?
C42 C43 1.492(8) . ?
C43 C44 1.394(7) . ?
C44 C45 1.379(8) . ?
C45 C46 1.402(8) . ?
C45 C53 1.492(7) . ?
C46 C47 1.389(7) . ?
C47 C48 1.488(7) . ?
C48 C49 1.398(8) . ?
C49 C50 1.386(8) . ?
C50 C51 1.374(8) . ?
C51 C52 1.391(8) . ?
C52 C67 1.493(7) . ?
C53 C58 1.382(10) . ?
C53 C54 1.405(10) . ?
C54 C55 1.404(9) . ?
C55 C56 1.350(13) . ?
C56 C57 1.379(13) . ?
C57 C58 1.386(10) . ?
C59 C64 1.388(9) . ?
C59 C60 1.394(10) . ?
C60 C61 1.383(9) . ?
C61 C62 1.352(12) . ?
C62 C63 1.371(12) . ?
C63 C64 1.385(9) . ?
C67 C68 1.397(8) . ?
C67 C72 1.397(8) . ?
C68 C69 1.390(8) . ?
C69 C70 1.388(9) . ?
C70 C71 1.382(9) . ?
C71 C72 1.381(8) . ?
P1 F2 1.544(6) . ?
P1 F5 1.566(5) . ?
P1 F6 1.573(6) . ?
P1 F3 1.577(5) . ?
P1 F4 1.579(5) . ?
P1 F1 1.583(5) . ?
P2 F8 1.438(14) . ?
P2 F11 1.520(11) . ?
P2 F7 1.529(9) . ?
P2 F12 1.536(11) . ?
P2 F10 1.605(11) . ?
P2 F9 1.616(10) . ?
P2' F11' 1.489(10) . ?
P2' F8' 1.501(12) . ?
P2' F10' 1.511(12) . ?
P2' F7' 1.529(12) . ?
P2' F9' 1.576(11) . ?
P2' F12' 1.596(10) . ?
N7 C75 1.147(9) . ?
C75 C76 1.443(10) . ?
N8 C77 1.50(3) . ?
C77 C78 1.08(3) . ?
N9 C79 1.145(15) . ?
C79 C80 1.446(15) . ?
N9' C79' 1.146(16) . ?
C79' C80' 1.439(16) . ?
