#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009423.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_7009423
loop_
_publ_author_name
'Alcock, Nathaniel W.'
'Barker, Philip R.'
'Haider, Johanna M.'
'Hannon, Michael J.'
'Painting, Claire L.'
'Pikramenou, Zoe'
'Plummer, Edward A.'
'Rissanen, Kari'
'Saarenketo, Pauli'
_publ_section_title
;
 Red and blue luminescent metallo-supramolecular coordination polymers
 assembled through π--π interactions †
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1447
_journal_paper_doi               10.1039/b000871k
_journal_year                    2000
_chemical_formula_sum            'C115 H85 Cd2 F24 N13 O2 P4'
_chemical_formula_weight         2485.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.350(10)
_cell_angle_beta                 98.920(10)
_cell_angle_gamma                107.120(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8640(10)
_cell_length_b                   18.7200(10)
_cell_length_c                   21.8500(10)
_cell_measurement_temperature    173(2)
_cell_volume                     5243.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61863
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_correction_T_min  0.7638
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         31793
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+2.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                16339
_reflns_number_total             31793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000871k.txt
_cod_data_source_block           mh001
_cod_original_cell_volume        5243.5(5)
_cod_database_code               7009423
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.235340(18) 0.490279(13) -0.245270(12) 0.03576(7) Uani 1 1 d . . .
Cd2 Cd 0.212087(18) 0.000041(13) -0.258797(12) 0.03604(7) Uani 1 1 d . . .
P1 P -0.19169(7) -0.00609(5) -0.24553(4) 0.0347(2) Uani 1 1 d . . .
P2 P -0.16536(8) 0.51013(6) -0.23619(5) 0.0480(2) Uani 1 1 d . . .
P3 P 0.48381(8) 0.30129(5) -0.13121(4) 0.0415(2) Uani 1 1 d . . .
P4 P 0.02842(16) -0.23816(11) -0.48982(6) 0.1244(8) Uani 1 1 d . . .
F1 F -0.25421(16) -0.03493(11) -0.31693(9) 0.0501(5) Uani 1 1 d . . .
F2 F -0.29287(15) -0.04718(12) -0.22144(10) 0.0531(5) Uani 1 1 d . . .
F3 F -0.22380(17) 0.06919(11) -0.24185(11) 0.0575(6) Uani 1 1 d . . .
F4 F -0.08968(16) 0.03438(11) -0.26867(11) 0.0581(6) Uani 1 1 d . . .
F5 F -0.12956(15) 0.02308(12) -0.17388(10) 0.0537(5) Uani 1 1 d . . .
F6 F -0.16108(16) -0.08186(11) -0.24906(10) 0.0499(5) Uani 1 1 d . . .
F7 F -0.23236(18) 0.46504(13) -0.30390(10) 0.0611(6) Uani 1 1 d . . .
F8 F -0.24904(17) 0.45914(13) -0.20430(11) 0.0616(6) Uani 1 1 d . . .
F9 F -0.22815(17) 0.56980(12) -0.23764(11) 0.0613(6) Uani 1 1 d . . .
F10 F -0.0830(2) 0.56106(14) -0.26834(14) 0.0850(8) Uani 1 1 d . . .
F11 F -0.10227(18) 0.45206(14) -0.23485(11) 0.0695(7) Uani 1 1 d . . .
F12 F -0.09976(19) 0.55608(18) -0.16831(13) 0.0987(11) Uani 1 1 d . . .
F13 F 0.36323(18) 0.25682(14) -0.13923(12) 0.0737(7) Uani 1 1 d . . .
F14 F 0.5037(2) 0.27323(13) -0.06600(11) 0.0758(8) Uani 1 1 d . . .
F15 F 0.4603(2) 0.32891(12) -0.19536(10) 0.0667(7) Uani 1 1 d . . .
F16 F 0.4714(2) 0.37569(12) -0.09223(11) 0.0727(7) Uani 1 1 d . . .
F17 F 0.49619(19) 0.22702(12) -0.16888(11) 0.0661(7) Uani 1 1 d . . .
F18 F 0.60238(18) 0.34565(15) -0.12235(13) 0.0818(8) Uani 1 1 d . . .
F19 F -0.0830(3) -0.2383(2) -0.49322(14) 0.1250(14) Uani 1 1 d . . .
F20 F 0.0534(3) -0.2217(2) -0.41592(12) 0.1281(15) Uani 1 1 d . . .
F21 F 0.0131(3) -0.2469(2) -0.56327(13) 0.1554(19) Uani 1 1 d . . .
F22 F 0.0617(3) -0.1434(2) -0.48448(15) 0.1340(14) Uani 1 1 d . . .
F23 F 0.0024(4) -0.3270(2) -0.49485(17) 0.1524(17) Uani 1 1 d . . .
F24 F 0.1455(4) -0.2319(3) -0.48714(17) 0.180(2) Uani 1 1 d . . .
N1A N 0.3560(2) 0.45597(14) -0.29789(12) 0.0351(6) Uani 1 1 d . . .
N1B N 0.1390(2) 0.36429(15) -0.24983(13) 0.0365(6) Uani 1 1 d . . .
N1C N 0.3290(2) -0.03940(15) -0.31211(13) 0.0386(7) Uani 1 1 d . . .
N1D N 0.1069(2) -0.12061(15) -0.25257(13) 0.0398(7) Uani 1 1 d . . .
N8A N 0.38659(19) 0.51506(13) -0.17451(12) 0.0294(6) Uani 1 1 d . . .
N8B N 0.08319(19) 0.46094(14) -0.31500(12) 0.0309(6) Uani 1 1 d . . .
N8C N 0.3717(2) 0.03968(14) -0.19318(13) 0.0336(6) Uani 1 1 d . . .
N8D N 0.06265(19) -0.03338(14) -0.33211(12) 0.0299(6) Uani 1 1 d . . .
N14A N 0.2202(2) 0.54419(15) -0.14569(13) 0.0368(6) Uani 1 1 d . . .
N14B N 0.2314(2) 0.59690(15) -0.28899(13) 0.0382(7) Uani 1 1 d . . .
N14C N 0.2028(2) 0.05598(15) -0.15729(13) 0.0358(6) Uani 1 1 d . . .
N14D N 0.2107(2) 0.10172(14) -0.30872(12) 0.0343(6) Uani 1 1 d . . .
C2A C 0.3355(3) 0.42370(18) -0.35954(16) 0.0417(8) Uani 1 1 d . . .
H2A H 0.2693 0.4161 -0.3843 0.050 Uiso 1 1 calc R . .
C2B C 0.1714(3) 0.3186(2) -0.21568(17) 0.0447(9) Uani 1 1 d . . .
H2B H 0.2376 0.3383 -0.1883 0.054 Uiso 1 1 calc R . .
C2C C 0.3029(3) -0.0814(2) -0.37111(17) 0.0486(9) Uani 1 1 d . . .
H2C H 0.2323 -0.0999 -0.3919 0.058 Uiso 1 1 calc R . .
C2D C 0.1320(3) -0.1624(2) -0.21164(18) 0.0506(10) Uani 1 1 d . . .
H2D H 0.1975 -0.1424 -0.1835 0.061 Uiso 1 1 calc R . .
C3A C 0.4056(3) 0.4012(2) -0.38835(17) 0.0494(10) Uani 1 1 d . . .
H3A H 0.3886 0.3790 -0.4322 0.059 Uiso 1 1 calc R . .
C3B C 0.1128(3) 0.2447(2) -0.21869(17) 0.0478(9) Uani 1 1 d . . .
H3B H 0.1380 0.2136 -0.1941 0.057 Uiso 1 1 calc R . .
C3C C 0.3739(3) -0.0987(2) -0.40266(18) 0.0546(10) Uani 1 1 d . . .
H3C H 0.3526 -0.1304 -0.4437 0.066 Uiso 1 1 calc R . .
C3D C 0.0682(3) -0.2323(2) -0.20838(18) 0.0523(10) Uani 1 1 d . . .
H3D H 0.0889 -0.2603 -0.1789 0.063 Uiso 1 1 calc R . .
C4A C 0.5008(3) 0.41146(19) -0.35272(17) 0.0481(9) Uani 1 1 d . . .
H4A H 0.5513 0.3970 -0.3716 0.058 Uiso 1 1 calc R . .
C4B C 0.0174(3) 0.2165(2) -0.25776(19) 0.0543(10) Uani 1 1 d . . .
H4B H -0.0252 0.1656 -0.2602 0.065 Uiso 1 1 calc R . .
C4C C 0.4759(3) -0.0693(2) -0.37363(19) 0.0578(11) Uani 1 1 d . . .
H4C H 0.5270 -0.0789 -0.3948 0.069 Uiso 1 1 calc R . .
C4D C -0.0262(3) -0.2608(2) -0.2486(2) 0.0631(12) Uani 1 1 d . . .
H4D H -0.0729 -0.3090 -0.2474 0.076 Uiso 1 1 calc R . .
C5A C 0.5225(3) 0.44297(18) -0.28914(17) 0.0408(8) Uani 1 1 d . . .
H5A H 0.5875 0.4490 -0.2635 0.049 Uiso 1 1 calc R . .
C5B C -0.0168(3) 0.2628(2) -0.29380(18) 0.0488(9) Uani 1 1 d . . .
H5B H -0.0826 0.2437 -0.3216 0.059 Uiso 1 1 calc R . .
C5C C 0.5040(3) -0.0255(2) -0.31337(18) 0.0527(10) Uani 1 1 d . . .
H5C H 0.5747 -0.0044 -0.2930 0.063 Uiso 1 1 calc R . .
C5D C -0.0525(3) -0.2187(2) -0.29100(19) 0.0547(10) Uani 1 1 d . . .
H5D H -0.1178 -0.2379 -0.3194 0.066 Uiso 1 1 calc R . .
C6A C 0.4488(2) 0.46582(16) -0.26281(15) 0.0320(7) Uani 1 1 d . . .
C6B C 0.0455(2) 0.33684(18) -0.28890(15) 0.0342(7) Uani 1 1 d . . .
C6C C 0.4291(3) -0.01248(19) -0.28274(16) 0.0379(8) Uani 1 1 d . . .
C6D C 0.0153(3) -0.14914(17) -0.29236(15) 0.0333(7) Uani 1 1 d . . .
C7A C 0.4677(2) 0.50179(16) -0.19444(15) 0.0304(7) Uani 1 1 d . . .
C7B C 0.0146(2) 0.39002(17) -0.32627(15) 0.0319(7) Uani 1 1 d . . .
C7C C 0.4520(2) 0.02835(18) -0.21570(16) 0.0357(8) Uani 1 1 d . . .
C7D C -0.0095(2) -0.10056(17) -0.33736(15) 0.0312(7) Uani 1 1 d . . .
C9A C 0.3956(2) 0.54604(16) -0.11385(15) 0.0294(7) Uani 1 1 d . . .
C9B C 0.0632(2) 0.51300(17) -0.34682(15) 0.0320(7) Uani 1 1 d . . .
C9C C 0.3848(2) 0.07283(17) -0.13293(16) 0.0335(7) Uani 1 1 d . . .
C9D C 0.0462(2) 0.01546(16) -0.36839(14) 0.0296(7) Uani 1 1 d . . .
C10A C 0.4874(2) 0.56488(17) -0.07026(15) 0.0316(7) Uani 1 1 d . . .
H10A H 0.4913 0.5844 -0.0270 0.038 Uiso 1 1 calc R . .
C10B C -0.0258(2) 0.49514(18) -0.39221(15) 0.0351(7) Uani 1 1 d . . .
H10B H -0.0379 0.5324 -0.4149 0.042 Uiso 1 1 calc R . .
C10C C 0.4795(2) 0.09469(18) -0.09146(16) 0.0377(8) Uani 1 1 d . . .
H10C H 0.4869 0.1175 -0.0485 0.045 Uiso 1 1 calc R . .
C10D C -0.0450(2) -0.00342(17) -0.41288(15) 0.0332(7) Uani 1 1 d . . .
H10D H -0.0548 0.0311 -0.4392 0.040 Uiso 1 1 calc R . .
C11A C 0.5745(2) 0.55494(16) -0.09033(15) 0.0306(7) Uani 1 1 d . . .
C11B C -0.0980(2) 0.42231(18) -0.40473(15) 0.0357(8) Uani 1 1 d . . .
C11C C 0.5637(3) 0.08292(19) -0.11340(17) 0.0413(8) Uani 1 1 d . . .
C11D C -0.1220(2) -0.07283(17) -0.41905(15) 0.0330(7) Uani 1 1 d . . .
C12A C 0.5631(2) 0.52237(16) -0.15398(15) 0.0313(7) Uani 1 1 d . . .
H12A H 0.6204 0.5144 -0.1693 0.038 Uiso 1 1 calc R . .
C12B C -0.0765(2) 0.36968(18) -0.37034(15) 0.0345(7) Uani 1 1 d . . .
H12B H -0.1247 0.3198 -0.3773 0.041 Uiso 1 1 calc R . .
C12C C 0.5494(3) 0.05011(19) -0.17662(17) 0.0411(8) Uani 1 1 d . . .
H12C H 0.6059 0.0425 -0.1932 0.049 Uiso 1 1 calc R . .
C12D C -0.1026(2) -0.12183(17) -0.38010(15) 0.0340(7) Uani 1 1 d . . .
H12D H -0.1532 -0.1698 -0.3829 0.041 Uiso 1 1 calc R . .
C13A C 0.3015(2) 0.56140(17) -0.09765(15) 0.0306(7) Uani 1 1 d . . .
C13B C 0.1442(2) 0.59018(18) -0.32939(15) 0.0349(7) Uani 1 1 d . . .
C13C C 0.2902(2) 0.08367(17) -0.11305(16) 0.0332(7) Uani 1 1 d . . .
C13D C 0.1293(2) 0.09078(17) -0.35583(15) 0.0316(7) Uani 1 1 d . . .
C15A C 0.1354(3) 0.55965(19) -0.13439(18) 0.0438(9) Uani 1 1 d . . .
H15A H 0.0776 0.5467 -0.1684 0.053 Uiso 1 1 calc R . .
C15B C 0.3075(3) 0.66408(19) -0.27411(18) 0.0496(10) Uani 1 1 d . . .
H15B H 0.3687 0.6689 -0.2451 0.060 Uiso 1 1 calc R . .
C15C C 0.1155(3) 0.06354(19) -0.14232(18) 0.0439(9) Uani 1 1 d . . .
H15C H 0.0538 0.0441 -0.1739 0.053 Uiso 1 1 calc R . .
C15D C 0.2847(3) 0.16978(19) -0.29263(16) 0.0406(8) Uani 1 1 d . . .
H15D H 0.3420 0.1771 -0.2595 0.049 Uiso 1 1 calc R . .
C16A C 0.1283(3) 0.59333(19) -0.07585(18) 0.0440(9) Uani 1 1 d . . .
H16A H 0.0673 0.6040 -0.0695 0.053 Uiso 1 1 calc R . .
C16B C 0.3013(3) 0.7265(2) -0.29890(19) 0.0554(11) Uani 1 1 d . . .
H16B H 0.3575 0.7729 -0.2883 0.067 Uiso 1 1 calc R . .
C16C C 0.1116(3) 0.09799(19) -0.08358(18) 0.0466(9) Uani 1 1 d . . .
H16C H 0.0482 0.1016 -0.0744 0.056 Uiso 1 1 calc R . .
C16D C 0.2817(3) 0.22945(19) -0.32181(17) 0.0431(8) Uani 1 1 d . . .
H16D H 0.3350 0.2774 -0.3087 0.052 Uiso 1 1 calc R . .
C17A C 0.2120(3) 0.61118(19) -0.02653(18) 0.0430(9) Uani 1 1 d . . .
H17A H 0.2095 0.6347 0.0145 0.052 Uiso 1 1 calc R . .
C17B C 0.2112(3) 0.7198(2) -0.3393(2) 0.0595(11) Uani 1 1 d . . .
H17B H 0.2040 0.7620 -0.3569 0.071 Uiso 1 1 calc R . .
C17C C 0.2007(3) 0.1272(2) -0.03839(19) 0.0500(10) Uani 1 1 d . . .
H17C H 0.2004 0.1523 0.0026 0.060 Uiso 1 1 calc R . .
C17D C 0.1998(3) 0.21800(19) -0.37047(17) 0.0454(9) Uani 1 1 d . . .
H17D H 0.1960 0.2580 -0.3920 0.055 Uiso 1 1 calc R . .
C18A C 0.2995(3) 0.59467(18) -0.03717(16) 0.0377(8) Uani 1 1 d . . .
H18A H 0.3575 0.6060 -0.0035 0.045 Uiso 1 1 calc R . .
C18B C 0.1316(3) 0.65154(19) -0.35420(18) 0.0478(9) Uani 1 1 d . . .
H18B H 0.0684 0.6466 -0.3813 0.057 Uiso 1 1 calc R . .
C18C C 0.2910(3) 0.1199(2) -0.05291(18) 0.0478(9) Uani 1 1 d . . .
H18C H 0.3534 0.1395 -0.0219 0.057 Uiso 1 1 calc R . .
C18D C 0.1230(3) 0.14810(19) -0.38782(16) 0.0425(8) Uani 1 1 d . . .
H18D H 0.0661 0.1395 -0.4216 0.051 Uiso 1 1 calc R . .
C19A C 0.6752(2) 0.57902(17) -0.04612(15) 0.0314(7) Uani 1 1 d . . .
C19B C -0.1949(2) 0.39988(18) -0.45347(15) 0.0344(7) Uani 1 1 d . . .
C19C C 0.6656(3) 0.10385(19) -0.07045(17) 0.0399(8) Uani 1 1 d . . .
C19D C -0.2225(2) -0.09442(17) -0.46380(15) 0.0336(7) Uani 1 1 d . . .
C20A C 0.7026(2) 0.64131(18) 0.00430(15) 0.0359(8) Uani 1 1 d . . .
H20A H 0.6540 0.6664 0.0119 0.043 Uiso 1 1 calc R . .
C20B C -0.1993(3) 0.4332(2) -0.50651(17) 0.0439(9) Uani 1 1 d . . .
H20B H -0.1399 0.4716 -0.5110 0.053 Uiso 1 1 calc R . .
C20C C 0.7058(3) 0.17345(19) -0.02808(17) 0.0422(8) Uani 1 1 d . . .
H20C H 0.6672 0.2078 -0.0262 0.051 Uiso 1 1 calc R . .
C20D C -0.2660(3) -0.03984(19) -0.47994(18) 0.0482(9) Uani 1 1 d . . .
H20D H -0.2306 0.0125 -0.4619 0.058 Uiso 1 1 calc R . .
C21A C 0.7990(2) 0.66669(18) 0.04308(15) 0.0366(8) Uani 1 1 d . . .
H21A H 0.8158 0.7094 0.0768 0.044 Uiso 1 1 calc R . .
C21B C -0.2883(3) 0.41145(19) -0.55252(17) 0.0428(8) Uani 1 1 d . . .
H21B H -0.2894 0.4356 -0.5878 0.051 Uiso 1 1 calc R . .
C21C C 0.8020(3) 0.19304(19) 0.01153(17) 0.0421(8) Uani 1 1 d . . .
H21C H 0.8282 0.2408 0.0403 0.050 Uiso 1 1 calc R . .
C21D C -0.3594(3) -0.06029(19) -0.52158(18) 0.0469(9) Uani 1 1 d . . .
H21D H -0.3869 -0.0216 -0.5317 0.056 Uiso 1 1 calc R . .
C22A C 0.8730(2) 0.63146(17) 0.03420(15) 0.0318(7) Uani 1 1 d . . .
C22B C -0.3768(2) 0.35465(17) -0.54820(16) 0.0356(8) Uani 1 1 d . . .
C22C C 0.8610(2) 0.14435(19) 0.01015(16) 0.0374(8) Uani 1 1 d . . .
C22D C -0.4149(2) -0.13635(18) -0.54937(15) 0.0361(8) Uani 1 1 d . . .
C23A C 0.8451(2) 0.56848(17) -0.01527(15) 0.0328(7) Uani 1 1 d . . .
H23A H 0.8934 0.5427 -0.0220 0.039 Uiso 1 1 calc R . .
C23B C -0.3727(3) 0.32263(19) -0.49481(17) 0.0436(9) Uani 1 1 d . . .
H23B H -0.4323 0.2845 -0.4901 0.052 Uiso 1 1 calc R . .
C23C C 0.8194(3) 0.07446(19) -0.03271(17) 0.0447(9) Uani 1 1 d . . .
H23C H 0.8577 0.0400 -0.0346 0.054 Uiso 1 1 calc R . .
C23D C -0.3708(3) -0.19050(18) -0.53297(16) 0.0407(8) Uani 1 1 d . . .
H23D H -0.4062 -0.2429 -0.5510 0.049 Uiso 1 1 calc R . .
C24A C 0.7482(2) 0.54269(17) -0.05481(16) 0.0354(8) Uani 1 1 d . . .
H24A H 0.7312 0.4997 -0.0883 0.043 Uiso 1 1 calc R . .
C24B C -0.2837(3) 0.3450(2) -0.44821(17) 0.0440(9) Uani 1 1 d . . .
H24B H -0.2835 0.3224 -0.4120 0.053 Uiso 1 1 calc R . .
C24C C 0.7236(3) 0.0545(2) -0.07243(18) 0.0444(9) Uani 1 1 d . . .
H24C H 0.6972 0.0067 -0.1013 0.053 Uiso 1 1 calc R . .
C24D C -0.2770(3) -0.17017(18) -0.49119(17) 0.0412(8) Uani 1 1 d . . .
H24D H -0.2493 -0.2088 -0.4811 0.049 Uiso 1 1 calc R . .
C25A C 0.9795(2) 0.66220(18) 0.07413(15) 0.0329(7) Uani 1 1 d . . .
C25B C -0.4708(3) 0.32814(18) -0.59958(16) 0.0396(8) Uani 1 1 d . . .
C25C C 0.9651(3) 0.16767(19) 0.05121(16) 0.0376(8) Uani 1 1 d . . .
C25D C -0.5131(3) -0.15785(19) -0.59604(16) 0.0383(8) Uani 1 1 d . . .
C26A C 1.0262(3) 0.74035(19) 0.09588(16) 0.0406(8) Uani 1 1 d . . .
H26A H 0.9885 0.7739 0.0870 0.049 Uiso 1 1 calc R . .
C26B C -0.4969(3) 0.3755(2) -0.63780(18) 0.0505(10) Uani 1 1 d . . .
H26B H -0.4539 0.4272 -0.6307 0.061 Uiso 1 1 calc R . .
C26C C 1.0286(3) 0.2429(2) 0.06532(16) 0.0414(8) Uani 1 1 d . . .
H26C H 1.0053 0.2798 0.0476 0.050 Uiso 1 1 calc R . .
C26D C -0.5842(3) -0.1195(2) -0.59014(18) 0.0501(9) Uani 1 1 d . . .
H26D H -0.5708 -0.0798 -0.5544 0.060 Uiso 1 1 calc R . .
C27A C 1.1265(3) 0.7699(2) 0.13012(17) 0.0471(9) Uani 1 1 d . . .
H27A H 1.1573 0.8234 0.1445 0.056 Uiso 1 1 calc R . .
C27B C -0.5840(3) 0.3493(2) -0.68590(19) 0.0590(11) Uani 1 1 d . . .
H27B H -0.6000 0.3828 -0.7116 0.071 Uiso 1 1 calc R . .
C27C C 1.1250(3) 0.2657(2) 0.10443(17) 0.0516(10) Uani 1 1 d . . .
H27C H 1.1667 0.3179 0.1140 0.062 Uiso 1 1 calc R . .
C27D C -0.6739(3) -0.1378(3) -0.6351(2) 0.0637(12) Uani 1 1 d . . .
H27D H -0.7209 -0.1104 -0.6304 0.076 Uiso 1 1 calc R . .
C28A C 1.1821(3) 0.7218(2) 0.14352(16) 0.0491(10) Uani 1 1 d . . .
H28A H 1.2514 0.7422 0.1667 0.059 Uiso 1 1 calc R . .
C28B C -0.6471(3) 0.2755(2) -0.69646(19) 0.0610(11) Uani 1 1 d . . .
H28B H -0.7077 0.2577 -0.7290 0.073 Uiso 1 1 calc R . .
C28C C 1.1603(3) 0.2132(3) 0.12942(19) 0.0626(12) Uani 1 1 d . . .
H28C H 1.2264 0.2289 0.1567 0.075 Uiso 1 1 calc R . .
C28D C -0.6953(3) -0.1957(2) -0.68682(19) 0.0584(11) Uani 1 1 d . . .
H28D H -0.7566 -0.2079 -0.7181 0.070 Uiso 1 1 calc R . .
C29A C 1.1364(3) 0.6442(2) 0.12311(18) 0.0503(10) Uani 1 1 d . . .
H29A H 1.1740 0.6109 0.1328 0.060 Uiso 1 1 calc R . .
C29B C -0.6225(3) 0.2273(2) -0.6599(2) 0.0656(12) Uani 1 1 d . . .
H29B H -0.6657 0.1756 -0.6674 0.079 Uiso 1 1 calc R . .
C29C C 1.1005(3) 0.1379(3) 0.11522(19) 0.0619(12) Uani 1 1 d . . .
H29C H 1.1260 0.1012 0.1319 0.074 Uiso 1 1 calc R . .
C29D C -0.6275(3) -0.2359(2) -0.69297(19) 0.0622(11) Uani 1 1 d . . .
H29D H -0.6427 -0.2768 -0.7280 0.075 Uiso 1 1 calc R . .
C30A C 1.0365(3) 0.6146(2) 0.08871(16) 0.0416(8) Uani 1 1 d . . .
H30A H 1.0059 0.5609 0.0747 0.050 Uiso 1 1 calc R . .
C30B C -0.5354(3) 0.2533(2) -0.61233(19) 0.0522(10) Uani 1 1 d . . .
H30B H -0.5191 0.2190 -0.5876 0.063 Uiso 1 1 calc R . .
C30C C 1.0025(3) 0.1148(2) 0.07642(18) 0.0502(10) Uani 1 1 d . . .
H30C H 0.9611 0.0626 0.0672 0.060 Uiso 1 1 calc R . .
C30D C -0.5375(3) -0.2167(2) -0.64819(18) 0.0527(10) Uani 1 1 d . . .
H30D H -0.4910 -0.2445 -0.6532 0.063 Uiso 1 1 calc R . .
C100 C 0.5155(3) 0.8535(2) -0.1734(2) 0.0590(11) Uani 1 1 d . . .
H100 H 0.5321 0.8845 -0.2035 0.071 Uiso 1 1 calc R . .
C101 C 0.4384(4) 0.8549(3) -0.1462(3) 0.0878(16) Uani 1 1 d . . .
H101 H 0.4004 0.8880 -0.1559 0.105 Uiso 1 1 calc R . .
C102 C 0.5713(4) 0.8085(3) -0.1590(2) 0.0822(15) Uani 1 1 d . . .
H102 H 0.6279 0.8085 -0.1785 0.099 Uiso 1 1 calc R . .
C103 C 0.4674(5) 0.7628(3) -0.0884(2) 0.0947(19) Uani 1 1 d . . .
H103 H 0.4503 0.7313 -0.0587 0.114 Uiso 1 1 calc R . .
C104 C 0.5480(5) 0.7628(3) -0.1168(3) 0.0935(18) Uani 1 1 d . . .
H104 H 0.5879 0.7309 -0.1072 0.112 Uiso 1 1 calc R . .
C105 C 0.4116(5) 0.8094(4) -0.1040(3) 0.115(2) Uani 1 1 d . . .
H105 H 0.3543 0.8101 -0.0853 0.138 Uiso 1 1 calc R . .
O1 O 0.3033(4) 0.3458(3) -0.5466(2) 0.128(4) Uiso 0.519(6) 1 d PD A 1
N200 N 0.3287(6) 0.4100(3) -0.5575(4) 0.088(3) Uiso 0.519(6) 1 d PD A 1
C201 C 0.2618(8) 0.4224(7) -0.6035(5) 0.100(4) Uiso 0.519(6) 1 d PD A 1
H20E H 0.2853 0.4763 -0.6065 0.150 Uiso 0.519(6) 1 calc PR A 1
H20F H 0.1931 0.4094 -0.5933 0.150 Uiso 0.519(6) 1 calc PR A 1
H20G H 0.2585 0.3905 -0.6440 0.150 Uiso 0.519(6) 1 calc PR A 1
O3 O 0.4059(5) 0.4621(4) -0.5290(4) 0.106(3) Uiso 0.519(6) 1 d PD A 1
O2 O 0.3033(4) 0.3458(3) -0.5466(2) 0.128(3) Uiso 0.481(6) 1 d PD A 2
N202 N 0.2610(7) 0.3905(5) -0.5635(5) 0.103(3) Uiso 0.481(6) 1 d PD A 2
C203 C 0.3229(12) 0.4584(7) -0.5702(9) 0.164(7) Uiso 0.481(6) 1 d PD A 2
H20H H 0.3278 0.4560 -0.6147 0.245 Uiso 0.481(6) 1 calc PR A 2
H20I H 0.3919 0.4698 -0.5441 0.245 Uiso 0.481(6) 1 calc PR A 2
H20J H 0.2940 0.4985 -0.5568 0.245 Uiso 0.481(6) 1 calc PR A 2
O4 O 0.1807(7) 0.3824(6) -0.5999(4) 0.138(4) Uiso 0.481(6) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N8B Cd1 N8A 177.79(9) . . ?
N8B Cd1 N1B 71.12(9) . . ?
N8A Cd1 N1B 106.67(9) . . ?
N8B Cd1 N14A 109.63(9) . . ?
N8A Cd1 N14A 70.58(9) . . ?
N1B Cd1 N14A 99.14(10) . . ?
N8B Cd1 N14B 70.87(9) . . ?
N8A Cd1 N14B 111.34(9) . . ?
N1B Cd1 N14B 141.97(9) . . ?
N14A Cd1 N14B 94.38(9) . . ?
N8B Cd1 N1A 109.30(9) . . ?
N8A Cd1 N1A 70.52(9) . . ?
N1B Cd1 N1A 93.26(9) . . ?
N14A Cd1 N1A 141.07(9) . . ?
N14B Cd1 N1A 98.17(9) . . ?
N8D Cd2 N8C 173.59(9) . . ?
N8D Cd2 N14D 70.79(9) . . ?
N8C Cd2 N14D 104.44(9) . . ?
N8D Cd2 N1D 70.89(9) . . ?
N8C Cd2 N1D 114.10(9) . . ?
N14D Cd2 N1D 141.42(9) . . ?
N8D Cd2 N14C 114.32(9) . . ?
N8C Cd2 N14C 70.15(9) . . ?
N14D Cd2 N14C 98.48(9) . . ?
N1D Cd2 N14C 93.14(9) . . ?
N8D Cd2 N1C 105.47(9) . . ?
N8C Cd2 N1C 70.38(9) . . ?
N14D Cd2 N1C 96.30(9) . . ?
N1D Cd2 N1C 97.91(9) . . ?
N14C Cd2 N1C 140.15(9) . . ?
F6 P1 F4 89.66(11) . . ?
F6 P1 F1 90.26(11) . . ?
F4 P1 F1 90.50(12) . . ?
F6 P1 F3 179.24(13) . . ?
F4 P1 F3 91.09(12) . . ?
F1 P1 F3 89.61(12) . . ?
F6 P1 F5 90.05(11) . . ?
F4 P1 F5 89.71(12) . . ?
F1 P1 F5 179.62(12) . . ?
F3 P1 F5 90.07(12) . . ?
F6 P1 F2 89.68(11) . . ?
F4 P1 F2 179.01(14) . . ?
F1 P1 F2 90.24(12) . . ?
F3 P1 F2 89.57(12) . . ?
F5 P1 F2 89.55(12) . . ?
F11 P2 F10 89.16(14) . . ?
F11 P2 F7 90.99(13) . . ?
F10 P2 F7 90.05(15) . . ?
F11 P2 F12 90.04(14) . . ?
F10 P2 F12 90.20(17) . . ?
F7 P2 F12 178.95(14) . . ?
F11 P2 F8 91.31(13) . . ?
F10 P2 F8 179.42(16) . . ?
F7 P2 F8 89.60(13) . . ?
F12 P2 F8 90.14(16) . . ?
F11 P2 F9 179.31(15) . . ?
F10 P2 F9 90.20(14) . . ?
F7 P2 F9 89.24(13) . . ?
F12 P2 F9 89.73(14) . . ?
F8 P2 F9 89.34(12) . . ?
F18 P3 F17 91.33(14) . . ?
F18 P3 F15 90.60(15) . . ?
F17 P3 F15 90.13(13) . . ?
F18 P3 F16 88.80(15) . . ?
F17 P3 F16 179.10(14) . . ?
F15 P3 F16 90.76(13) . . ?
F18 P3 F14 91.09(15) . . ?
F17 P3 F14 90.75(13) . . ?
F15 P3 F14 178.07(16) . . ?
F16 P3 F14 88.36(14) . . ?
F18 P3 F13 179.17(16) . . ?
F17 P3 F13 89.34(14) . . ?
F15 P3 F13 89.88(14) . . ?
F16 P3 F13 90.52(14) . . ?
F14 P3 F13 88.42(14) . . ?
F19 P4 F20 92.88(19) . . ?
F19 P4 F21 90.4(2) . . ?
F20 P4 F21 174.0(3) . . ?
F19 P4 F23 95.6(3) . . ?
F20 P4 F23 92.8(2) . . ?
F21 P4 F23 91.9(2) . . ?
F19 P4 F24 175.9(3) . . ?
F20 P4 F24 87.8(2) . . ?
F21 P4 F24 88.6(2) . . ?
F23 P4 F24 88.4(2) . . ?
F19 P4 F22 87.02(19) . . ?
F20 P4 F22 87.17(19) . . ?
F21 P4 F22 88.0(2) . . ?
F23 P4 F22 177.4(3) . . ?
F24 P4 F22 89.0(3) . . ?
C6A N1A C2A 118.5(3) . . ?
C6A N1A Cd1 117.2(2) . . ?
C2A N1A Cd1 124.2(2) . . ?
C2B N1B C6B 119.2(3) . . ?
C2B N1B Cd1 123.6(2) . . ?
C6B N1B Cd1 117.2(2) . . ?
C2C N1C C6C 118.8(3) . . ?
C2C N1C Cd2 124.2(2) . . ?
C6C N1C Cd2 116.8(2) . . ?
C6D N1D C2D 118.2(3) . . ?
C6D N1D Cd2 117.2(2) . . ?
C2D N1D Cd2 124.6(2) . . ?
C9A N8A C7A 120.2(3) . . ?
C9A N8A Cd1 119.90(19) . . ?
C7A N8A Cd1 119.9(2) . . ?
C9B N8B C7B 120.1(3) . . ?
C9B N8B Cd1 120.2(2) . . ?
C7B N8B Cd1 119.6(2) . . ?
C9C N8C C7C 120.2(3) . . ?
C9C N8C Cd2 120.3(2) . . ?
C7C N8C Cd2 119.5(2) . . ?
C7D N8D C9D 120.4(3) . . ?
C7D N8D Cd2 119.7(2) . . ?
C9D N8D Cd2 119.86(19) . . ?
C15A N14A C13A 118.8(3) . . ?
C15A N14A Cd1 123.4(2) . . ?
C13A N14A Cd1 117.8(2) . . ?
C15B N14B C13B 118.6(3) . . ?
C15B N14B Cd1 124.6(2) . . ?
C13B N14B Cd1 116.7(2) . . ?
C13C N14C C15C 118.8(3) . . ?
C13C N14C Cd2 117.8(2) . . ?
C15C N14C Cd2 123.4(2) . . ?
C15D N14D C13D 118.8(3) . . ?
C15D N14D Cd2 123.8(2) . . ?
C13D N14D Cd2 117.38(19) . . ?
N1A C2A C3A 123.1(3) . . ?
N1B C2B C3B 122.5(3) . . ?
N1C C2C C3C 122.9(4) . . ?
N1D C2D C3D 123.4(4) . . ?
C2A C3A C4A 118.6(3) . . ?
C4B C3B C2B 118.7(3) . . ?
C4C C3C C2C 118.3(4) . . ?
C2D C3D C4D 118.3(3) . . ?
C3A C4A C5A 119.2(3) . . ?
C3B C4B C5B 119.4(3) . . ?
C3C C4C C5C 119.5(4) . . ?
C3D C4D C5D 118.9(4) . . ?
C4A C5A C6A 119.5(3) . . ?
C6B C5B C4B 119.4(4) . . ?
C4C C5C C6C 119.8(4) . . ?
C6D C5D C4D 120.1(4) . . ?
N1A C6A C5A 121.1(3) . . ?
N1A C6A C7A 116.5(3) . . ?
C5A C6A C7A 122.4(3) . . ?
N1B C6B C5B 120.7(3) . . ?
N1B C6B C7B 116.6(3) . . ?
C5B C6B C7B 122.7(3) . . ?
N1C C6C C5C 120.6(3) . . ?
N1C C6C C7C 116.1(3) . . ?
C5C C6C C7C 123.2(3) . . ?
N1D C6D C5D 121.2(3) . . ?
N1D C6D C7D 116.4(3) . . ?
C5D C6D C7D 122.4(3) . . ?
N8A C7A C12A 121.4(3) . . ?
N8A C7A C6A 115.8(3) . . ?
C12A C7A C6A 122.9(3) . . ?
N8B C7B C12B 120.9(3) . . ?
N8B C7B C6B 115.4(3) . . ?
C12B C7B C6B 123.7(3) . . ?
N8C C7C C12C 120.8(3) . . ?
N8C C7C C6C 116.3(3) . . ?
C12C C7C C6C 122.7(3) . . ?
N8D C7D C12D 121.3(3) . . ?
N8D C7D C6D 115.8(3) . . ?
C12D C7D C6D 122.8(3) . . ?
N8A C9A C10A 121.5(3) . . ?
N8A C9A C13A 115.5(3) . . ?
C10A C9A C13A 123.0(3) . . ?
N8B C9B C10B 121.3(3) . . ?
N8B C9B C13B 115.2(3) . . ?
C10B C9B C13B 123.4(3) . . ?
N8C C9C C10C 121.7(3) . . ?
N8C C9C C13C 115.7(3) . . ?
C10C C9C C13C 122.6(3) . . ?
N8D C9D C10D 120.8(3) . . ?
N8D C9D C13D 115.8(3) . . ?
C10D C9D C13D 123.3(3) . . ?
C9A C10A C11A 119.6(3) . . ?
C9B C10B C11B 119.8(3) . . ?
C9C C10C C11C 119.3(3) . . ?
C9D C10D C11D 120.1(3) . . ?
C12A C11A C10A 117.8(3) . . ?
C12A C11A C19A 121.2(3) . . ?
C10A C11A C19A 121.1(3) . . ?
C10B C11B C12B 117.9(3) . . ?
C10B C11B C19B 122.0(3) . . ?
C12B C11B C19B 120.1(3) . . ?
C12C C11C C10C 118.2(3) . . ?
C12C C11C C19C 120.7(3) . . ?
C10C C11C C19C 121.1(3) . . ?
C10D C11D C12D 117.5(3) . . ?
C10D C11D C19D 122.3(3) . . ?
C12D C11D C19D 120.2(3) . . ?
C7A C12A C11A 119.6(3) . . ?
C7B C12B C11B 120.0(3) . . ?
C11C C12C C7C 119.7(3) . . ?
C7D C12D C11D 119.9(3) . . ?
N14A C13A C18A 121.5(3) . . ?
N14A C13A C9A 116.2(3) . . ?
C18A C13A C9A 122.2(3) . . ?
N14B C13B C18B 121.1(3) . . ?
N14B C13B C9B 116.6(3) . . ?
C18B C13B C9B 122.3(3) . . ?
N14C C13C C18C 120.8(3) . . ?
N14C C13C C9C 116.0(3) . . ?
C18C C13C C9C 123.2(3) . . ?
N14D C13D C18D 120.8(3) . . ?
N14D C13D C9D 116.0(3) . . ?
C18D C13D C9D 123.1(3) . . ?
N14A C15A C16A 123.0(3) . . ?
N14B C15B C16B 123.1(3) . . ?
N14C C15C C16C 122.9(3) . . ?
N14D C15D C16D 123.0(3) . . ?
C15A C16A C17A 118.2(3) . . ?
C17B C16B C15B 118.0(3) . . ?
C17C C16C C15C 118.7(3) . . ?
C15D C16D C17D 118.2(3) . . ?
C16A C17A C18A 119.5(3) . . ?
C16B C17B C18B 119.5(3) . . ?
C16C C17C C18C 119.3(4) . . ?
C16D C17D C18D 119.5(3) . . ?
C17A C18A C13A 119.0(3) . . ?
C17B C18B C13B 119.6(3) . . ?
C17C C18C C13C 119.6(3) . . ?
C17D C18D C13D 119.6(3) . . ?
C24A C19A C20A 117.8(3) . . ?
C24A C19A C11A 121.2(3) . . ?
C20A C19A C11A 121.0(3) . . ?
C24B C19B C20B 117.6(3) . . ?
C24B C19B C11B 121.4(3) . . ?
C20B C19B C11B 121.0(3) . . ?
C20C C19C C24C 118.8(3) . . ?
C20C C19C C11C 120.6(3) . . ?
C24C C19C C11C 120.5(3) . . ?
C24D C19D C20D 117.4(3) . . ?
C24D C19D C11D 121.0(3) . . ?
C20D C19D C11D 121.5(3) . . ?
C21A C20A C19A 120.9(3) . . ?
C21B C20B C19B 121.2(3) . . ?
C21C C20C C19C 120.3(3) . . ?
C21D C20D C19D 121.2(3) . . ?
C20A C21A C22A 121.7(3) . . ?
C20B C21B C22B 121.2(3) . . ?
C20C C21C C22C 121.6(3) . . ?
C20D C21D C22D 121.8(3) . . ?
C23A C22A C21A 117.5(3) . . ?
C23A C22A C25A 121.1(3) . . ?
C21A C22A C25A 121.4(3) . . ?
C23B C22B C21B 117.4(3) . . ?
C23B C22B C25B 121.4(3) . . ?
C21B C22B C25B 121.2(3) . . ?
C21C C22C C23C 117.4(3) . . ?
C21C C22C C25C 120.7(3) . . ?
C23C C22C C25C 121.9(3) . . ?
C23D C22D C21D 116.6(3) . . ?
C23D C22D C25D 121.7(3) . . ?
C21D C22D C25D 121.6(3) . . ?
C24A C23A C22A 121.2(3) . . ?
C24B C23B C22B 121.4(3) . . ?
C24C C23C C22C 121.4(3) . . ?
C24D C23D C22D 121.8(3) . . ?
C23A C24A C19A 120.9(3) . . ?
C19B C24B C23B 121.1(3) . . ?
C23C C24C C19C 120.5(3) . . ?
C23D C24D C19D 121.2(3) . . ?
C26A C25A C30A 118.0(3) . . ?
C26A C25A C22A 120.2(3) . . ?
C30A C25A C22A 121.7(3) . . ?
C30B C25B C26B 116.9(3) . . ?
C30B C25B C22B 120.6(3) . . ?
C26B C25B C22B 122.5(3) . . ?
C26C C25C C30C 117.8(3) . . ?
C26C C25C C22C 121.0(3) . . ?
C30C C25C C22C 121.1(3) . . ?
C30D C25D C26D 117.1(3) . . ?
C30D C25D C22D 121.2(3) . . ?
C26D C25D C22D 121.7(3) . . ?
C27A C26A C25A 120.9(3) . . ?
C27B C26B C25B 121.5(3) . . ?
C27C C26C C25C 121.6(3) . . ?
C27D C26D C25D 121.4(4) . . ?
C26A C27A C28A 120.2(3) . . ?
C28B C27B C26B 120.1(4) . . ?
C28C C27C C26C 119.9(4) . . ?
C28D C27D C26D 120.1(4) . . ?
C29A C28A C27A 119.5(3) . . ?
C27B C28B C29B 119.6(4) . . ?
C27C C28C C29C 120.0(4) . . ?
C27D C28D C29D 119.6(4) . . ?
C28A C29A C30A 120.4(3) . . ?
C28B C29B C30B 120.2(4) . . ?
C28C C29C C30C 120.2(4) . . ?
C28D C29D C30D 119.9(4) . . ?
C29A C30A C25A 120.9(3) . . ?
C29B C30B C25B 121.7(4) . . ?
C25C C30C C29C 120.3(4) . . ?
C29D C30D C25D 121.7(4) . . ?
C101 C100 C102 120.2(4) . . ?
C100 C101 C105 120.9(5) . . ?
C100 C102 C104 120.9(5) . . ?
C104 C103 C105 118.1(5) . . ?
C102 C104 C103 119.9(5) . . ?
C101 C105 C103 120.0(5) . . ?
O3 N200 O1 124.9(7) . . ?
O3 N200 C201 119.9(8) . . ?
O1 N200 C201 115.2(8) . . ?
O4 N202 C203 102.3(10) . . ?
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 N8B 2.270(2) . ?
Cd1 N8A 2.284(2) . ?
Cd1 N1B 2.322(3) . ?
Cd1 N14A 2.329(3) . ?
Cd1 N14B 2.345(3) . ?
Cd1 N1A 2.355(3) . ?
Cd2 N8D 2.273(3) . ?
Cd2 N8C 2.290(3) . ?
Cd2 N14D 2.331(3) . ?
Cd2 N1D 2.336(3) . ?
Cd2 N14C 2.351(3) . ?
Cd2 N1C 2.360(3) . ?
P1 F6 1.5908(19) . ?
P1 F4 1.591(2) . ?
P1 F1 1.593(2) . ?
P1 F3 1.593(2) . ?
P1 F5 1.596(2) . ?
P1 F2 1.596(2) . ?
P2 F11 1.584(2) . ?
P2 F10 1.584(3) . ?
P2 F7 1.585(2) . ?
P2 F12 1.587(3) . ?
P2 F8 1.592(2) . ?
P2 F9 1.607(2) . ?
P3 F18 1.575(2) . ?
P3 F17 1.579(2) . ?
P3 F15 1.583(2) . ?
P3 F16 1.593(2) . ?
P3 F14 1.601(2) . ?
P3 F13 1.602(2) . ?
P4 F19 1.534(4) . ?
P4 F20 1.563(3) . ?
P4 F21 1.564(3) . ?
P4 F23 1.578(4) . ?
P4 F24 1.585(4) . ?
P4 F22 1.677(4) . ?
N1A C6A 1.338(4) . ?
N1A C2A 1.343(4) . ?
N1B C2B 1.340(4) . ?
N1B C6B 1.346(4) . ?
N1C C2C 1.343(4) . ?
N1C C6C 1.345(4) . ?
N1D C6D 1.333(4) . ?
N1D C2D 1.342(4) . ?
N8A C9A 1.338(4) . ?
N8A C7A 1.342(4) . ?
N8B C9B 1.344(4) . ?
N8B C7B 1.348(4) . ?
N8C C9C 1.332(4) . ?
N8C C7C 1.343(4) . ?
N8D C7D 1.333(4) . ?
N8D C9D 1.339(4) . ?
N14A C15A 1.340(4) . ?
N14A C13A 1.341(4) . ?
N14B C15B 1.339(4) . ?
N14B C13B 1.344(4) . ?
N14C C13C 1.339(4) . ?
N14C C15C 1.342(4) . ?
N14D C15D 1.337(4) . ?
N14D C13D 1.348(4) . ?
C2A C3A 1.368(5) . ?
C2B C3B 1.370(5) . ?
C2C C3C 1.372(5) . ?
C2D C3D 1.365(5) . ?
C3A C4A 1.369(5) . ?
C3B C4B 1.366(5) . ?
C3C C4C 1.366(6) . ?
C3D C4D 1.366(6) . ?
C4A C5A 1.377(5) . ?
C4B C5B 1.385(5) . ?
C4C C5C 1.377(5) . ?
C4D C5D 1.374(5) . ?
C5A C6A 1.389(4) . ?
C5B C6B 1.379(5) . ?
C5C C6C 1.379(5) . ?
C5D C6D 1.371(5) . ?
C6A C7A 1.495(4) . ?
C6B C7B 1.490(4) . ?
C6C C7C 1.489(5) . ?
C6D C7D 1.500(4) . ?
C7A C12A 1.384(4) . ?
C7B C12B 1.379(4) . ?
C7C C12C 1.391(5) . ?
C7D C12D 1.383(4) . ?
C9A C10A 1.383(4) . ?
C9A C13A 1.497(4) . ?
C9B C10B 1.379(4) . ?
C9B C13B 1.498(4) . ?
C9C C10C 1.386(4) . ?
C9C C13C 1.502(4) . ?
C9D C10D 1.387(4) . ?
C9D C13D 1.491(4) . ?
C10A C11A 1.400(4) . ?
C10B C11B 1.393(4) . ?
C10C C11C 1.392(4) . ?
C10D C11D 1.391(4) . ?
C11A C12A 1.400(4) . ?
C11A C19A 1.473(4) . ?
C11B C12B 1.394(4) . ?
C11B C19B 1.487(4) . ?
C11C C12C 1.386(5) . ?
C11C C19C 1.478(5) . ?
C11D C12D 1.393(4) . ?
C11D C19D 1.481(4) . ?
C13A C18A 1.385(4) . ?
C13B C18B 1.383(4) . ?
C13C C18C 1.385(5) . ?
C13D C18D 1.379(4) . ?
C15A C16A 1.373(5) . ?
C15B C16B 1.377(5) . ?
C15C C16C 1.367(5) . ?
C15D C16D 1.372(5) . ?
C16A C17A 1.378(5) . ?
C16B C17B 1.374(5) . ?
C16C C17C 1.366(5) . ?
C16D C17D 1.372(5) . ?
C17A C18A 1.382(4) . ?
C17B C18B 1.377(5) . ?
C17C C18C 1.378(5) . ?
C17D C18D 1.378(5) . ?
C19A C24A 1.396(4) . ?
C19A C20A 1.398(4) . ?
C19B C24B 1.384(5) . ?
C19B C20B 1.395(5) . ?
C19C C20C 1.388(5) . ?
C19C C24C 1.393(4) . ?
C19D C24D 1.386(4) . ?
C19D C20D 1.390(4) . ?
C20A C21A 1.374(4) . ?
C20B C21B 1.378(5) . ?
C20C C21C 1.387(5) . ?
C20D C21D 1.376(5) . ?
C21A C22A 1.395(4) . ?
C21B C22B 1.393(5) . ?
C21C C22C 1.393(4) . ?
C21D C22D 1.395(4) . ?
C22A C23A 1.393(4) . ?
C22A C25A 1.493(4) . ?
C22B C23B 1.388(5) . ?
C22B C25B 1.486(4) . ?
C22C C23C 1.398(5) . ?
C22C C25C 1.481(4) . ?
C22D C23D 1.390(4) . ?
C22D C25D 1.477(4) . ?
C23A C24A 1.387(4) . ?
C23B C24B 1.385(5) . ?
C23C C24C 1.383(5) . ?
C23D C24D 1.382(5) . ?
C25A C26A 1.389(4) . ?
C25A C30A 1.391(4) . ?
C25B C30B 1.383(5) . ?
C25B C26B 1.388(5) . ?
C25C C26C 1.384(5) . ?
C25C C30C 1.387(5) . ?
C25D C30D 1.387(5) . ?
C25D C26D 1.391(5) . ?
C26A C27A 1.379(5) . ?
C26B C27B 1.383(5) . ?
C26C C27C 1.379(5) . ?
C26D C27D 1.378(5) . ?
C27A C28A 1.379(5) . ?
C27B C28B 1.364(5) . ?
C27C C28C 1.364(5) . ?
C27D C28D 1.375(6) . ?
C28A C29A 1.376(5) . ?
C28B C29B 1.371(6) . ?
C28C C29C 1.370(6) . ?
C28D C29D 1.377(5) . ?
C29A C30A 1.377(5) . ?
C29B C30B 1.376(5) . ?
C29C C30C 1.394(5) . ?
C29D C30D 1.378(5) . ?
C100 C101 1.307(6) . ?
C100 C102 1.339(6) . ?
C101 C105 1.364(7) . ?
C102 C104 1.357(6) . ?
C103 C104 1.359(7) . ?
C103 C105 1.372(8) . ?
O1 N200 1.2207(10) . ?
N200 O3 1.2200(10) . ?
N200 C201 1.3515(10) . ?
N202 O4 1.2207(10) . ?
N202 C203 1.3514(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8B Cd1 N1A C6A -176.7(2) . . . . ?
N8A Cd1 N1A C6A 1.0(2) . . . . ?
N1B Cd1 N1A C6A -105.5(2) . . . . ?
N14A Cd1 N1A C6A 3.3(3) . . . . ?
N14B Cd1 N1A C6A 110.8(2) . . . . ?
N8B Cd1 N1A C2A -0.4(3) . . . . ?
N8A Cd1 N1A C2A 177.3(3) . . . . ?
N1B Cd1 N1A C2A 70.7(2) . . . . ?
N14A Cd1 N1A C2A 179.6(2) . . . . ?
N14B Cd1 N1A C2A -72.9(2) . . . . ?
N8B Cd1 N1B C2B -179.8(3) . . . . ?
N8A Cd1 N1B C2B 0.2(3) . . . . ?
N14A Cd1 N1B C2B -72.1(3) . . . . ?
N14B Cd1 N1B C2B 178.5(2) . . . . ?
N1A Cd1 N1B C2B 70.9(3) . . . . ?
N8B Cd1 N1B C6B -0.3(2) . . . . ?
N8A Cd1 N1B C6B 179.8(2) . . . . ?
N14A Cd1 N1B C6B 107.5(2) . . . . ?
N14B Cd1 N1B C6B -1.9(3) . . . . ?
N1A Cd1 N1B C6B -109.6(2) . . . . ?
N8D Cd2 N1C C2C -7.6(3) . . . . ?
N8C Cd2 N1C C2C 177.5(3) . . . . ?
N14D Cd2 N1C C2C -79.4(3) . . . . ?
N1D Cd2 N1C C2C 64.6(3) . . . . ?
N14C Cd2 N1C C2C 169.3(2) . . . . ?
N8D Cd2 N1C C6C 166.9(2) . . . . ?
N8C Cd2 N1C C6C -8.0(2) . . . . ?
N14D Cd2 N1C C6C 95.1(2) . . . . ?
N1D Cd2 N1C C6C -120.8(2) . . . . ?
N14C Cd2 N1C C6C -16.2(3) . . . . ?
N8D Cd2 N1D C6D -0.3(2) . . . . ?
N8C Cd2 N1D C6D -176.0(2) . . . . ?
N14D Cd2 N1D C6D 6.6(3) . . . . ?
N14C Cd2 N1D C6D 114.4(2) . . . . ?
N1C Cd2 N1D C6D -104.0(2) . . . . ?
N8D Cd2 N1D C2D -179.7(3) . . . . ?
N8C Cd2 N1D C2D 4.6(3) . . . . ?
N14D Cd2 N1D C2D -172.8(2) . . . . ?
N14C Cd2 N1D C2D -65.0(3) . . . . ?
N1C Cd2 N1D C2D 76.6(3) . . . . ?
N8B Cd1 N8A C9A -96(2) . . . . ?
N1B Cd1 N8A C9A -93.7(2) . . . . ?
N14A Cd1 N8A C9A 0.3(2) . . . . ?
N14B Cd1 N8A C9A 87.4(2) . . . . ?
N1A Cd1 N8A C9A 178.7(2) . . . . ?
N8B Cd1 N8A C7A 87(2) . . . . ?
N1B Cd1 N8A C7A 89.3(2) . . . . ?
N14A Cd1 N8A C7A -176.6(2) . . . . ?
N14B Cd1 N8A C7A -89.6(2) . . . . ?
N1A Cd1 N8A C7A 1.8(2) . . . . ?
N8A Cd1 N8B C9B -176(17) . . . . ?
N1B Cd1 N8B C9B -178.2(2) . . . . ?
N14A Cd1 N8B C9B 88.5(2) . . . . ?
N14B Cd1 N8B C9B 0.7(2) . . . . ?
N1A Cd1 N8B C9B -91.5(2) . . . . ?
N8A Cd1 N8B C7B 1(2) . . . . ?
N1B Cd1 N8B C7B -0.9(2) . . . . ?
N14A Cd1 N8B C7B -94.2(2) . . . . ?
N14B Cd1 N8B C7B 178.0(2) . . . . ?
N1A Cd1 N8B C7B 85.9(2) . . . . ?
N8D Cd2 N8C C9C 135.6(7) . . . . ?
N14D Cd2 N8C C9C 94.3(2) . . . . ?
N1D Cd2 N8C C9C -84.0(2) . . . . ?
N14C Cd2 N8C C9C 0.4(2) . . . . ?
N1C Cd2 N8C C9C -174.0(2) . . . . ?
N8D Cd2 N8C C7C -45.3(9) . . . . ?
N14D Cd2 N8C C7C -86.5(2) . . . . ?
N1D Cd2 N8C C7C 95.1(2) . . . . ?
N14C Cd2 N8C C7C 179.5(2) . . . . ?
N1C Cd2 N8C C7C 5.1(2) . . . . ?
N8C Cd2 N8D C7D 141.8(7) . . . . ?
N14D Cd2 N8D C7D -175.6(2) . . . . ?
N1D Cd2 N8D C7D -0.2(2) . . . . ?
N14C Cd2 N8D C7D -84.8(2) . . . . ?
N1C Cd2 N8D C7D 93.0(2) . . . . ?
N8C Cd2 N8D C9D -40.3(9) . . . . ?
N14D Cd2 N8D C9D 2.3(2) . . . . ?
N1D Cd2 N8D C9D 177.7(2) . . . . ?
N14C Cd2 N8D C9D 93.1(2) . . . . ?
N1C Cd2 N8D C9D -89.1(2) . . . . ?
N8B Cd1 N14A C15A -4.4(3) . . . . ?
N8A Cd1 N14A C15A 177.9(3) . . . . ?
N1B Cd1 N14A C15A -77.5(3) . . . . ?
N14B Cd1 N14A C15A 66.8(3) . . . . ?
N1A Cd1 N14A C15A 175.6(2) . . . . ?
N8B Cd1 N14A C13A 176.5(2) . . . . ?
N8A Cd1 N14A C13A -1.1(2) . . . . ?
N1B Cd1 N14A C13A 103.4(2) . . . . ?
N14B Cd1 N14A C13A -112.2(2) . . . . ?
N1A Cd1 N14A C13A -3.5(3) . . . . ?
N8B Cd1 N14B C15B 179.5(3) . . . . ?
N8A Cd1 N14B C15B -0.6(3) . . . . ?
N1B Cd1 N14B C15B -178.8(3) . . . . ?
N14A Cd1 N14B C15B 70.3(3) . . . . ?
N1A Cd1 N14B C15B -72.8(3) . . . . ?
N8B Cd1 N14B C13B 2.9(2) . . . . ?
N8A Cd1 N14B C13B -177.2(2) . . . . ?
N1B Cd1 N14B C13B 4.5(3) . . . . ?
N14A Cd1 N14B C13B -106.4(2) . . . . ?
N1A Cd1 N14B C13B 110.6(2) . . . . ?
N8D Cd2 N14C C13C -173.9(2) . . . . ?
N8C Cd2 N14C C13C 1.2(2) . . . . ?
N14D Cd2 N14C C13C -101.2(2) . . . . ?
N1D Cd2 N14C C13C 115.7(2) . . . . ?
N1C Cd2 N14C C13C 9.4(3) . . . . ?
N8D Cd2 N14C C15C 4.0(3) . . . . ?
N8C Cd2 N14C C15C 179.0(3) . . . . ?
N14D Cd2 N14C C15C 76.6(3) . . . . ?
N1D Cd2 N14C C15C -66.5(3) . . . . ?
N1C Cd2 N14C C15C -172.8(2) . . . . ?
N8D Cd2 N14D C15D 176.2(3) . . . . ?
N8C Cd2 N14D C15D -8.3(3) . . . . ?
N1D Cd2 N14D C15D 169.3(2) . . . . ?
N14C Cd2 N14D C15D 63.3(3) . . . . ?
N1C Cd2 N14D C15D -79.6(3) . . . . ?
N8D Cd2 N14D C13D -2.8(2) . . . . ?
N8C Cd2 N14D C13D 172.7(2) . . . . ?
N1D Cd2 N14D C13D -9.7(3) . . . . ?
N14C Cd2 N14D C13D -115.7(2) . . . . ?
N1C Cd2 N14D C13D 101.4(2) . . . . ?
C6A N1A C2A C3A -0.8(5) . . . . ?
Cd1 N1A C2A C3A -177.0(2) . . . . ?
C6B N1B C2B C3B -0.2(5) . . . . ?
Cd1 N1B C2B C3B 179.3(3) . . . . ?
C6C N1C C2C C3C 0.6(5) . . . . ?
Cd2 N1C C2C C3C 175.0(3) . . . . ?
C6D N1D C2D C3D -0.5(5) . . . . ?
Cd2 N1D C2D C3D 178.9(3) . . . . ?
N1A C2A C3A C4A 0.6(5) . . . . ?
N1B C2B C3B C4B -0.4(6) . . . . ?
N1C C2C C3C C4C -2.8(6) . . . . ?
N1D C2D C3D C4D -0.4(6) . . . . ?
C2A C3A C4A C5A 0.8(5) . . . . ?
C2B C3B C4B C5B 0.9(6) . . . . ?
C2C C3C C4C C5C 2.0(6) . . . . ?
C2D C3D C4D C5D 0.7(6) . . . . ?
C3A C4A C5A C6A -1.9(5) . . . . ?
C3B C4B C5B C6B -0.9(6) . . . . ?
C3C C4C C5C C6C 0.6(6) . . . . ?
C3D C4D C5D C6D -0.2(6) . . . . ?
C2A N1A C6A C5A -0.3(4) . . . . ?
Cd1 N1A C6A C5A 176.2(2) . . . . ?
C2A N1A C6A C7A -179.8(3) . . . . ?
Cd1 N1A C6A C7A -3.4(3) . . . . ?
C4A C5A C6A N1A 1.7(5) . . . . ?
C4A C5A C6A C7A -178.8(3) . . . . ?
C2B N1B C6B C5B 0.2(5) . . . . ?
Cd1 N1B C6B C5B -179.4(3) . . . . ?
C2B N1B C6B C7B -179.1(3) . . . . ?
Cd1 N1B C6B C7B 1.3(4) . . . . ?
C4B C5B C6B N1B 0.4(5) . . . . ?
C4B C5B C6B C7B 179.6(3) . . . . ?
C2C N1C C6C C5C 2.2(5) . . . . ?
Cd2 N1C C6C C5C -172.6(3) . . . . ?
C2C N1C C6C C7C -175.3(3) . . . . ?
Cd2 N1C C6C C7C 9.9(4) . . . . ?
C4C C5C C6C N1C -2.8(5) . . . . ?
C4C C5C C6C C7C 174.5(3) . . . . ?
C2D N1D C6D C5D 1.1(5) . . . . ?
Cd2 N1D C6D C5D -178.4(3) . . . . ?
C2D N1D C6D C7D -179.9(3) . . . . ?
Cd2 N1D C6D C7D 0.7(4) . . . . ?
C4D C5D C6D N1D -0.8(6) . . . . ?
C4D C5D C6D C7D -179.7(4) . . . . ?
C9A N8A C7A C12A -2.7(4) . . . . ?
Cd1 N8A C7A C12A 174.2(2) . . . . ?
C9A N8A C7A C6A 179.0(3) . . . . ?
Cd1 N8A C7A C6A -4.1(3) . . . . ?
N1A C6A C7A N8A 4.9(4) . . . . ?
C5A C6A C7A N8A -174.6(3) . . . . ?
N1A C6A C7A C12A -173.4(3) . . . . ?
C5A C6A C7A C12A 7.1(5) . . . . ?
C9B N8B C7B C12B 0.0(4) . . . . ?
Cd1 N8B C7B C12B -177.3(2) . . . . ?
C9B N8B C7B C6B 179.2(3) . . . . ?
Cd1 N8B C7B C6B 1.9(3) . . . . ?
N1B C6B C7B N8B -2.1(4) . . . . ?
C5B C6B C7B N8B 178.6(3) . . . . ?
N1B C6B C7B C12B 177.0(3) . . . . ?
C5B C6B C7B C12B -2.3(5) . . . . ?
C9C N8C C7C C12C 0.7(5) . . . . ?
Cd2 N8C C7C C12C -178.4(2) . . . . ?
C9C N8C C7C C6C 177.1(3) . . . . ?
Cd2 N8C C7C C6C -2.0(4) . . . . ?
N1C C6C C7C N8C -5.4(4) . . . . ?
C5C C6C C7C N8C 177.2(3) . . . . ?
N1C C6C C7C C12C 170.9(3) . . . . ?
C5C C6C C7C C12C -6.5(5) . . . . ?
C9D N8D C7D C12D 0.2(4) . . . . ?
Cd2 N8D C7D C12D 178.0(2) . . . . ?
C9D N8D C7D C6D -177.3(3) . . . . ?
Cd2 N8D C7D C6D 0.6(3) . . . . ?
N1D C6D C7D N8D -0.8(4) . . . . ?
C5D C6D C7D N8D 178.2(3) . . . . ?
N1D C6D C7D C12D -178.2(3) . . . . ?
C5D C6D C7D C12D 0.8(5) . . . . ?
C7A N8A C9A C10A -0.2(4) . . . . ?
Cd1 N8A C9A C10A -177.2(2) . . . . ?
C7A N8A C9A C13A 177.4(3) . . . . ?
Cd1 N8A C9A C13A 0.5(3) . . . . ?
C7B N8B C9B C10B -1.3(4) . . . . ?
Cd1 N8B C9B C10B 176.0(2) . . . . ?
C7B N8B C9B C13B 178.9(3) . . . . ?
Cd1 N8B C9B C13B -3.8(4) . . . . ?
C7C N8C C9C C10C -1.7(5) . . . . ?
Cd2 N8C C9C C10C 177.4(2) . . . . ?
C7C N8C C9C C13C 179.2(3) . . . . ?
Cd2 N8C C9C C13C -1.7(4) . . . . ?
C7D N8D C9D C10D -1.3(4) . . . . ?
Cd2 N8D C9D C10D -179.2(2) . . . . ?
C7D N8D C9D C13D 176.4(3) . . . . ?
Cd2 N8D C9D C13D -1.5(3) . . . . ?
N8A C9A C10A C11A 3.2(4) . . . . ?
C13A C9A C10A C11A -174.3(3) . . . . ?
N8B C9B C10B C11B 1.3(5) . . . . ?
C13B C9B C10B C11B -178.8(3) . . . . ?
N8C C9C C10C C11C 1.1(5) . . . . ?
C13C C9C C10C C11C -179.9(3) . . . . ?
N8D C9D C10D C11D 1.9(5) . . . . ?
C13D C9D C10D C11D -175.7(3) . . . . ?
C9A C10A C11A C12A -3.1(4) . . . . ?
C9A C10A C11A C19A 176.0(3) . . . . ?
C9B C10B C11B C12B -0.2(5) . . . . ?
C9B C10B C11B C19B -179.5(3) . . . . ?
C9C C10C C11C C12C 0.6(5) . . . . ?
C9C C10C C11C C19C -178.7(3) . . . . ?
C9D C10D C11D C12D -1.2(4) . . . . ?
C9D C10D C11D C19D 177.3(3) . . . . ?
N8A C7A C12A C11A 2.6(4) . . . . ?
C6A C7A C12A C11A -179.2(3) . . . . ?
C10A C11A C12A C7A 0.4(4) . . . . ?
C19A C11A C12A C7A -178.7(3) . . . . ?
N8B C7B C12B C11B 1.1(5) . . . . ?
C6B C7B C12B C11B -178.0(3) . . . . ?
C10B C11B C12B C7B -1.0(5) . . . . ?
C19B C11B C12B C7B 178.4(3) . . . . ?
C10C C11C C12C C7C -1.5(5) . . . . ?
C19C C11C C12C C7C 177.7(3) . . . . ?
N8C C7C C12C C11C 0.9(5) . . . . ?
C6C C7C C12C C11C -175.3(3) . . . . ?
N8D C7D C12D C11D 0.5(5) . . . . ?
C6D C7D C12D C11D 177.8(3) . . . . ?
C10D C11D C12D C7D 0.1(4) . . . . ?
C19D C11D C12D C7D -178.5(3) . . . . ?
C15A N14A C13A C18A -0.1(5) . . . . ?
Cd1 N14A C13A C18A 179.0(2) . . . . ?
C15A N14A C13A C9A -177.3(3) . . . . ?
Cd1 N14A C13A C9A 1.8(3) . . . . ?
N8A C9A C13A N14A -1.5(4) . . . . ?
C10A C9A C13A N14A 176.1(3) . . . . ?
N8A C9A C13A C18A -178.7(3) . . . . ?
C10A C9A C13A C18A -1.1(5) . . . . ?
C15B N14B C13B C18B -1.4(5) . . . . ?
Cd1 N14B C13B C18B 175.4(3) . . . . ?
C15B N14B C13B C9B 177.3(3) . . . . ?
Cd1 N14B C13B C9B -5.8(4) . . . . ?
N8B C9B C13B N14B 6.4(4) . . . . ?
C10B C9B C13B N14B -173.5(3) . . . . ?
N8B C9B C13B C18B -174.9(3) . . . . ?
C10B C9B C13B C18B 5.3(5) . . . . ?
C15C N14C C13C C18C -0.3(5) . . . . ?
Cd2 N14C C13C C18C 177.6(2) . . . . ?
C15C N14C C13C C9C 179.7(3) . . . . ?
Cd2 N14C C13C C9C -2.4(3) . . . . ?
N8C C9C C13C N14C 2.7(4) . . . . ?
C10C C9C C13C N14C -176.4(3) . . . . ?
N8C C9C C13C C18C -177.3(3) . . . . ?
C10C C9C C13C C18C 3.6(5) . . . . ?
C15D N14D C13D C18D 1.1(5) . . . . ?
Cd2 N14D C13D C18D -179.8(2) . . . . ?
C15D N14D C13D C9D -176.0(3) . . . . ?
Cd2 N14D C13D C9D 3.1(3) . . . . ?
N8D C9D C13D N14D -1.1(4) . . . . ?
C10D C9D C13D N14D 176.5(3) . . . . ?
N8D C9D C13D C18D -178.2(3) . . . . ?
C10D C9D C13D C18D -0.5(5) . . . . ?
C13A N14A C15A C16A 0.9(5) . . . . ?
Cd1 N14A C15A C16A -178.2(3) . . . . ?
C13B N14B C15B C16B -0.9(6) . . . . ?
Cd1 N14B C15B C16B -177.5(3) . . . . ?
C13C N14C C15C C16C -0.4(5) . . . . ?
Cd2 N14C C15C C16C -178.2(3) . . . . ?
C13D N14D C15D C16D 0.2(5) . . . . ?
Cd2 N14D C15D C16D -178.8(3) . . . . ?
N14A C15A C16A C17A -0.7(5) . . . . ?
N14B C15B C16B C17B 2.0(6) . . . . ?
N14C C15C C16C C17C 1.1(5) . . . . ?
N14D C15D C16D C17D -1.2(5) . . . . ?
C15A C16A C17A C18A -0.2(5) . . . . ?
C15B C16B C17B C18B -0.7(6) . . . . ?
C15C C16C C17C C18C -1.2(5) . . . . ?
C15D C16D C17D C18D 0.9(5) . . . . ?
C16A C17A C18A C13A 0.9(5) . . . . ?
N14A C13A C18A C17A -0.8(5) . . . . ?
C9A C13A C18A C17A 176.3(3) . . . . ?
C16B C17B C18B C13B -1.5(6) . . . . ?
N14B C13B C18B C17B 2.6(6) . . . . ?
C9B C13B C18B C17B -176.1(3) . . . . ?
C16C C17C C18C C13C 0.5(6) . . . . ?
N14C C13C C18C C17C 0.3(5) . . . . ?
C9C C13C C18C C17C -179.7(3) . . . . ?
C16D C17D C18D C13D 0.3(6) . . . . ?
N14D C13D C18D C17D -1.4(5) . . . . ?
C9D C13D C18D C17D 175.5(3) . . . . ?
C12A C11A C19A C24A -29.0(5) . . . . ?
C10A C11A C19A C24A 151.9(3) . . . . ?
C12A C11A C19A C20A 148.0(3) . . . . ?
C10A C11A C19A C20A -31.1(5) . . . . ?
C10B C11B C19B C24B -150.9(3) . . . . ?
C12B C11B C19B C24B 29.8(5) . . . . ?
C10B C11B C19B C20B 29.5(5) . . . . ?
C12B C11B C19B C20B -149.8(3) . . . . ?
C12C C11C C19C C20C 135.8(4) . . . . ?
C10C C11C C19C C20C -45.0(5) . . . . ?
C12C C11C C19C C24C -43.3(5) . . . . ?
C10C C11C C19C C24C 135.9(4) . . . . ?
C10D C11D C19D C24D 149.9(3) . . . . ?
C12D C11D C19D C24D -31.7(5) . . . . ?
C10D C11D C19D C20D -30.2(5) . . . . ?
C12D C11D C19D C20D 148.3(3) . . . . ?
C24A C19A C20A C21A 1.3(5) . . . . ?
C11A C19A C20A C21A -175.8(3) . . . . ?
C24B C19B C20B C21B -1.0(5) . . . . ?
C11B C19B C20B C21B 178.6(3) . . . . ?
C24C C19C C20C C21C -0.1(5) . . . . ?
C11C C19C C20C C21C -179.2(3) . . . . ?
C24D C19D C20D C21D -0.1(5) . . . . ?
C11D C19D C20D C21D 180.0(3) . . . . ?
C19A C20A C21A C22A -0.4(5) . . . . ?
C19B C20B C21B C22B -0.9(5) . . . . ?
C19C C20C C21C C22C 0.2(6) . . . . ?
C19D C20D C21D C22D 0.2(6) . . . . ?
C20A C21A C22A C23A -0.8(5) . . . . ?
C20A C21A C22A C25A 176.3(3) . . . . ?
C20B C21B C22B C23B 2.0(5) . . . . ?
C20B C21B C22B C25B -176.5(3) . . . . ?
C20C C21C C22C C23C -0.2(5) . . . . ?
C20C C21C C22C C25C 177.7(3) . . . . ?
C20D C21D C22D C23D -0.2(5) . . . . ?
C20D C21D C22D C25D -177.5(4) . . . . ?
C21A C22A C23A C24A 1.1(5) . . . . ?
C25A C22A C23A C24A -176.0(3) . . . . ?
C21B C22B C23B C24B -1.3(5) . . . . ?
C25B C22B C23B C24B 177.2(3) . . . . ?
C21C C22C C23C C24C 0.3(5) . . . . ?
C25C C22C C23C C24C -177.6(3) . . . . ?
C21D C22D C23D C24D 0.1(5) . . . . ?
C25D C22D C23D C24D 177.4(3) . . . . ?
C22A C23A C24A C19A -0.2(5) . . . . ?
C20A C19A C24A C23A -1.0(5) . . . . ?
C11A C19A C24A C23A 176.1(3) . . . . ?
C20B C19B C24B C23B 1.7(5) . . . . ?
C11B C19B C24B C23B -177.9(3) . . . . ?
C22B C23B C24B C19B -0.6(5) . . . . ?
C22C C23C C24C C19C -0.3(6) . . . . ?
C20C C19C C24C C23C 0.2(6) . . . . ?
C11C C19C C24C C23C 179.3(3) . . . . ?
C22D C23D C24D C19D -0.1(6) . . . . ?
C20D C19D C24D C23D 0.0(5) . . . . ?
C11D C19D C24D C23D 180.0(3) . . . . ?
C23A C22A C25A C26A 143.2(3) . . . . ?
C21A C22A C25A C26A -33.8(5) . . . . ?
C23A C22A C25A C30A -34.3(5) . . . . ?
C21A C22A C25A C30A 148.6(3) . . . . ?
C23B C22B C25B C30B -30.4(5) . . . . ?
C21B C22B C25B C30B 148.1(4) . . . . ?
C23B C22B C25B C26B 151.3(4) . . . . ?
C21B C22B C25B C26B -30.3(5) . . . . ?
C21C C22C C25C C26C -34.5(5) . . . . ?
C23C C22C C25C C26C 143.4(4) . . . . ?
C21C C22C C25C C30C 146.0(4) . . . . ?
C23C C22C C25C C30C -36.2(5) . . . . ?
C23D C22D C25D C30D -35.6(5) . . . . ?
C21D C22D C25D C30D 141.6(4) . . . . ?
C23D C22D C25D C26D 145.3(4) . . . . ?
C21D C22D C25D C26D -37.6(5) . . . . ?
C30A C25A C26A C27A 0.9(5) . . . . ?
C22A C25A C26A C27A -176.7(3) . . . . ?
C30B C25B C26B C27B 0.7(6) . . . . ?
C22B C25B C26B C27B 179.1(3) . . . . ?
C30C C25C C26C C27C -1.7(5) . . . . ?
C22C C25C C26C C27C 178.8(3) . . . . ?
C30D C25D C26D C27D -1.7(6) . . . . ?
C22D C25D C26D C27D 177.4(4) . . . . ?
C25A C26A C27A C28A -0.2(6) . . . . ?
C25B C26B C27B C28B 0.5(6) . . . . ?
C25C C26C C27C C28C 1.0(6) . . . . ?
C25D C26D C27D C28D 0.8(7) . . . . ?
C26A C27A C28A C29A -0.8(6) . . . . ?
C26B C27B C28B C29B -1.2(7) . . . . ?
C26C C27C C28C C29C 0.6(6) . . . . ?
C26D C27D C28D C29D 0.9(7) . . . . ?
C27A C28A C29A C30A 1.0(6) . . . . ?
C27B C28B C29B C30B 0.8(7) . . . . ?
C27C C28C C29C C30C -1.5(6) . . . . ?
C27D C28D C29D C30D -1.6(7) . . . . ?
C28A C29A C30A C25A -0.3(6) . . . . ?
C26A C25A C30A C29A -0.6(5) . . . . ?
C22A C25A C30A C29A 176.9(3) . . . . ?
C28B C29B C30B C25B 0.5(7) . . . . ?
C26B C25B C30B C29B -1.2(6) . . . . ?
C22B C25B C30B C29B -179.6(4) . . . . ?
C26C C25C C30C C29C 0.7(5) . . . . ?
C22C C25C C30C C29C -179.7(3) . . . . ?
C28C C29C C30C C25C 0.8(6) . . . . ?
C28D C29D C30D C25D 0.6(7) . . . . ?
C26D C25D C30D C29D 1.0(6) . . . . ?
C22D C25D C30D C29D -178.2(4) . . . . ?
C102 C100 C101 C105 -1.6(9) . . . . ?
C101 C100 C102 C104 1.0(8) . . . . ?
C100 C102 C104 C103 -0.3(9) . . . . ?
C105 C103 C104 C102 0.3(9) . . . . ?
C100 C101 C105 C103 1.5(10) . . . . ?
C104 C103 C105 C101 -0.8(9) . . . . ?
