#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309800.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_4309800
loop_
_publ_author_name
'Eric W. Ainscough'
'Andrew M. Brodie'
'Craig V. Depree'
'Geoffrey B. Jameson'
'Carl A. Otter'
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University,
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.M.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Eric w. Ainscough, Andrew M. Brodie, Craig V. Depree, 
 Geoffrey B. Jameson, Carl A. Otter
;
_publ_section_title
;
Polymer Building Blocks: Self-Assembly of Silver(I) Cyclotriphosphazene
Cationic Columns
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7325
_journal_page_last               7327
_journal_paper_doi               10.1021/ic051334y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C82 H85 Cu2 F12 N21 O14 P8'
_chemical_formula_weight         2191.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1972(2)
_cell_length_b                   33.2535(4)
_cell_length_c                   16.5053(2)
_cell_measurement_temperature    84(2)
_cell_volume                     9554.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      84(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'Area detector ω scans'
_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  0.1507
_diffrn_reflns_av_sigmaI/netI    0.1790
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42654
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         13681
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          1.917
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+8.8183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                7298
_reflns_number_total             13681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051334ysi20050805_103536_3.cif
_cod_data_source_block           cao343
_cod_original_cell_volume        9554.64(19)
_cod_database_code               4309800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 0.0409(6) 0.3967(3) 0.1825(7) 0.034(2) Uani 1 1 d . . .
C13 C 0.1206(5) 0.3949(2) 0.1069(6) 0.021(2) Uani 1 1 d . . .
C14 C 0.0460(5) 0.3980(2) 0.1007(6) 0.027(2) Uani 1 1 d . . .
H14 H 0.0032 0.4006 0.0464 0.033 Uiso 1 1 calc R . .
C16 C 0.1072(6) 0.3926(2) 0.2614(7) 0.033(2) Uani 1 1 d . . .
H16 H 0.1045 0.3914 0.3164 0.039 Uiso 1 1 calc R . .
C18 C -0.0373(6) 0.4010(3) 0.1836(7) 0.044(3) Uani 1 1 d . . .
H18A H -0.0421 0.3817 0.2242 0.066 Uiso 1 1 calc R . .
H18B H -0.0766 0.3963 0.1247 0.066 Uiso 1 1 calc R . .
H18C H -0.0426 0.4276 0.2027 0.066 Uiso 1 1 calc R . .
C17 C 0.1773(5) 0.3903(2) 0.2560(6) 0.029(2) Uani 1 1 d . . .
H17 H 0.2214 0.3878 0.3090 0.035 Uiso 1 1 calc R . .
C19 C 0.1280(5) 0.3691(3) -0.1578(6) 0.026(2) Uani 1 1 d . . .
N12 N 0.1199(5) 0.3824(2) -0.2370(6) 0.039(2) Uani 1 1 d . . .
C22 C 0.0451(6) 0.3227(3) -0.2966(7) 0.040(3) Uani 1 1 d . . .
H22 H 0.0158 0.3076 -0.3469 0.048 Uiso 1 1 calc R . .
C21 C 0.0553(6) 0.3093(3) -0.2144(7) 0.036(3) Uani 1 1 d . . .
C23 C 0.0777(7) 0.3585(3) -0.3066(7) 0.053(3) Uani 1 1 d . . .
H23 H 0.0702 0.3664 -0.3638 0.063 Uiso 1 1 calc R . .
C35 C 0.3478(5) 0.3754(3) -0.1225(6) 0.031(2) Uani 1 1 d . . .
H35 H 0.3192 0.3971 -0.1553 0.038 Uiso 1 1 calc R . .
C31 C 0.3869(5) 0.3351(2) -0.0014(6) 0.022(2) Uani 1 1 d . . .
C32 C 0.4308(5) 0.3112(2) -0.0309(6) 0.023(2) Uani 1 1 d . . .
H32 H 0.4593 0.2898 0.0035 0.027 Uiso 1 1 calc R . .
C34 C 0.3883(5) 0.3530(3) -0.1582(6) 0.029(2) Uani 1 1 d . . .
H34 H 0.3870 0.3600 -0.2134 0.034 Uiso 1 1 calc R . .
C33 C 0.4313(6) 0.3199(3) -0.1128(6) 0.034(3) Uani 1 1 d . . .
C36 C 0.4767(6) 0.2951(3) -0.1491(7) 0.051(3) Uani 1 1 d . . .
H36A H 0.5230 0.3091 -0.1405 0.076 Uiso 1 1 calc R . .
H36B H 0.4467 0.2905 -0.2118 0.076 Uiso 1 1 calc R . .
H36C H 0.4894 0.2698 -0.1185 0.076 Uiso 1 1 calc R . .
C12 C 0.5258(6) 0.4463(3) -0.1090(6) 0.045(3) Uani 1 1 d . . .
H12A H 0.4762 0.4497 -0.1577 0.068 Uiso 1 1 calc R . .
H12B H 0.5539 0.4259 -0.1239 0.068 Uiso 1 1 calc R . .
H12C H 0.5536 0.4712 -0.0978 0.068 Uiso 1 1 calc R . .
C9 C 0.5163(5) 0.4339(2) -0.0269(6) 0.025(2) Uani 1 1 d . . .
C10 C 0.5616(5) 0.4036(2) 0.0300(6) 0.028(2) Uani 1 1 d . . .
H10 H 0.5992 0.3910 0.0176 0.033 Uiso 1 1 calc R . .
C11 C 0.5507(5) 0.3927(2) 0.1036(6) 0.025(2) Uani 1 1 d . . .
H11 H 0.5814 0.3723 0.1398 0.030 Uiso 1 1 calc R . .
C7 C 0.4514(5) 0.4371(2) 0.0691(5) 0.015(2) Uani 1 1 d . . .
C25 C 0.3124(5) 0.2845(2) 0.2039(6) 0.023(2) Uani 1 1 d . . .
C26 C 0.2973(5) 0.2774(3) 0.2764(6) 0.025(2) Uani 1 1 d . . .
H26 H 0.3082 0.2968 0.3206 0.030 Uiso 1 1 calc R . .
C27 C 0.2651(5) 0.2403(3) 0.2833(6) 0.029(2) Uani 1 1 d . . .
C30 C 0.2447(6) 0.2319(3) 0.3597(7) 0.044(3) Uani 1 1 d . . .
H30A H 0.1985 0.2461 0.3508 0.065 Uiso 1 1 calc R . .
H30B H 0.2858 0.2408 0.4144 0.065 Uiso 1 1 calc R . .
H30C H 0.2368 0.2036 0.3630 0.065 Uiso 1 1 calc R . .
C28 C 0.2529(5) 0.2139(3) 0.2132(7) 0.037(3) Uani 1 1 d . . .
H28 H 0.2321 0.1887 0.2139 0.044 Uiso 1 1 calc R . .
C29 C 0.2701(6) 0.2237(3) 0.1435(7) 0.044(3) Uani 1 1 d . . .
H29 H 0.2602 0.2049 0.0984 0.053 Uiso 1 1 calc R . .
C78 C 0.4164(5) 0.3871(2) 0.3663(5) 0.020(2) Uani 1 1 d . . .
H78 H 0.3939 0.4108 0.3372 0.024 Uiso 1 1 calc R . .
C73 C 0.5049(5) 0.3354(2) 0.3884(5) 0.020(2) Uani 1 1 d . . .
C74 C 0.4797(5) 0.3184(2) 0.4500(6) 0.023(2) Uani 1 1 d . . .
H74 H 0.5021 0.2945 0.4780 0.028 Uiso 1 1 calc R . .
C77 C 0.3919(5) 0.3723(2) 0.4267(5) 0.022(2) Uani 1 1 d . . .
H77 H 0.3552 0.3858 0.4392 0.026 Uiso 1 1 calc R . .
C75 C 0.4246(5) 0.3352(2) 0.4704(6) 0.021(2) Uani 1 1 d . . .
C76 C 0.3955(5) 0.3168(2) 0.5342(6) 0.033(2) Uani 1 1 d . . .
H76A H 0.4076 0.2887 0.5410 0.049 Uiso 1 1 calc R . .
H76B H 0.3409 0.3203 0.5108 0.049 Uiso 1 1 calc R . .
H76C H 0.4196 0.3299 0.5912 0.049 Uiso 1 1 calc R . .
C47 C 0.6264(6) 0.4116(2) 0.5203(6) 0.027(2) Uani 1 1 d . . .
H47 H 0.5859 0.3940 0.5101 0.033 Uiso 1 1 calc R . .
C46 C 0.6207(6) 0.4501(2) 0.5473(6) 0.028(2) Uani 1 1 d . . .
H46 H 0.5765 0.4581 0.5529 0.033 Uiso 1 1 calc R . .
C45 C 0.6814(6) 0.4774(2) 0.5664(6) 0.030(2) Uani 1 1 d . . .
C48 C 0.6788(6) 0.5192(2) 0.5988(7) 0.043(3) Uani 1 1 d . . .
H48A H 0.6993 0.5192 0.6629 0.064 Uiso 1 1 calc R . .
H48B H 0.6266 0.5284 0.5744 0.064 Uiso 1 1 calc R . .
H48C H 0.7088 0.5368 0.5800 0.064 Uiso 1 1 calc R . .
C44 C 0.7437(6) 0.4638(2) 0.5546(6) 0.031(2) Uani 1 1 d . . .
H44 H 0.7852 0.4807 0.5650 0.037 Uiso 1 1 calc R . .
C43 C 0.7440(6) 0.4242(3) 0.5268(6) 0.029(2) Uani 1 1 d . . .
C67 C 0.9625(6) 0.4433(3) 0.4034(6) 0.029(2) Uani 1 1 d . . .
C68 C 1.0061(5) 0.4695(3) 0.3792(6) 0.032(2) Uani 1 1 d . . .
H68 H 1.0496 0.4608 0.3729 0.039 Uiso 1 1 calc R . .
C69 C 0.9822(6) 0.5094(2) 0.3647(6) 0.028(2) Uani 1 1 d . . .
C70 C 0.9162(6) 0.5189(3) 0.3764(6) 0.033(3) Uani 1 1 d . . .
H70 H 0.8984 0.5453 0.3680 0.039 Uiso 1 1 calc R . .
C71 C 0.8777(5) 0.4904(3) 0.3998(6) 0.028(2) Uani 1 1 d . . .
H71 H 0.8339 0.4979 0.4069 0.033 Uiso 1 1 calc R . .
C72 C 1.0250(6) 0.5402(3) 0.3368(6) 0.041(3) Uani 1 1 d . . .
H72A H 1.0532 0.5576 0.3864 0.062 Uiso 1 1 calc R . .
H72B H 0.9891 0.5559 0.2883 0.062 Uiso 1 1 calc R . .
H72C H 1.0600 0.5269 0.3179 0.062 Uiso 1 1 calc R . .
C6 C 0.4836(6) 0.5878(2) 0.3327(6) 0.030(2) Uani 1 1 d . . .
H6A H 0.4327 0.5987 0.3034 0.045 Uiso 1 1 calc R . .
H6B H 0.5163 0.6003 0.3094 0.045 Uiso 1 1 calc R . .
H6C H 0.5034 0.5928 0.3958 0.045 Uiso 1 1 calc R . .
C61 C 0.9834(5) 0.2937(3) 0.4565(6) 0.025(2) Uani 1 1 d . . .
C62 C 1.0473(5) 0.2728(3) 0.5147(6) 0.030(2) Uani 1 1 d . . .
H62 H 1.0958 0.2846 0.5393 0.035 Uiso 1 1 calc R . .
C63 C 1.0354(6) 0.2327(2) 0.5349(6) 0.031(2) Uani 1 1 d . . .
C66 C 1.1022(6) 0.2089(3) 0.5997(7) 0.046(3) Uani 1 1 d . . .
H66A H 1.0835 0.1857 0.6190 0.070 Uiso 1 1 calc R . .
H66B H 1.1318 0.2253 0.6505 0.070 Uiso 1 1 calc R . .
H66C H 1.1341 0.2004 0.5710 0.070 Uiso 1 1 calc R . .
C64 C 0.9625(6) 0.2176(3) 0.4927(7) 0.033(3) Uani 1 1 d . . .
H64 H 0.9530 0.1910 0.5016 0.040 Uiso 1 1 calc R . .
C65 C 0.9032(6) 0.2417(3) 0.4372(6) 0.030(2) Uani 1 1 d . . .
H65 H 0.8541 0.2308 0.4108 0.036 Uiso 1 1 calc R . .
C37 C 0.7792(5) 0.3012(2) 0.5277(6) 0.020(2) Uani 1 1 d . . .
C38 C 0.8246(5) 0.2706(2) 0.5823(6) 0.027(2) Uani 1 1 d . . .
H38 H 0.8724 0.2759 0.6286 0.032 Uiso 1 1 calc R . .
C39 C 0.7950(5) 0.2317(2) 0.5641(6) 0.024(2) Uani 1 1 d . . .
C42 C 0.8419(5) 0.1975(2) 0.6192(6) 0.034(3) Uani 1 1 d . . .
H42A H 0.8094 0.1744 0.6111 0.051 Uiso 1 1 calc R . .
H42B H 0.8645 0.2050 0.6810 0.051 Uiso 1 1 calc R . .
H42C H 0.8817 0.1910 0.6007 0.051 Uiso 1 1 calc R . .
C40 C 0.7229(5) 0.2270(3) 0.4971(6) 0.027(2) Uani 1 1 d . . .
H40 H 0.7011 0.2015 0.4853 0.033 Uiso 1 1 calc R . .
C41 C 0.6816(5) 0.2591(2) 0.4465(6) 0.028(2) Uani 1 1 d . . .
H41 H 0.6333 0.2545 0.4006 0.033 Uiso 1 1 calc R . .
C49 C 0.6986(5) 0.2860(2) 0.2398(6) 0.021(2) Uani 1 1 d . . .
C50 C 0.7077(5) 0.2465(2) 0.2155(5) 0.023(2) Uani 1 1 d . . .
H50 H 0.7538 0.2377 0.2159 0.027 Uiso 1 1 calc R . .
C51 C 0.6439(5) 0.2213(2) 0.1909(6) 0.022(2) Uani 1 1 d . . .
C54 C 0.6492(6) 0.1781(2) 0.1646(6) 0.039(3) Uani 1 1 d . . .
H54A H 0.6952 0.1747 0.1558 0.058 Uiso 1 1 calc R . .
H54B H 0.6054 0.1719 0.1101 0.058 Uiso 1 1 calc R . .
H54C H 0.6505 0.1604 0.2111 0.058 Uiso 1 1 calc R . .
C52 C 0.5762(6) 0.2376(3) 0.1901(6) 0.033(2) Uani 1 1 d . . .
H52 H 0.5320 0.2220 0.1718 0.040 Uiso 1 1 calc R . .
C53 C 0.5757(5) 0.2771(3) 0.2171(6) 0.026(2) Uani 1 1 d . . .
H53 H 0.5307 0.2871 0.2176 0.031 Uiso 1 1 calc R . .
C4 C 0.5484(5) 0.5201(2) 0.3493(6) 0.020(2) Uani 1 1 d . . .
H4 H 0.5956 0.5318 0.3840 0.024 Uiso 1 1 calc R . .
C55 C 0.7296(5) 0.4216(2) 0.2133(6) 0.021(2) Uani 1 1 d . . .
C1 C 0.4143(5) 0.4831(2) 0.2488(5) 0.020(2) Uani 1 1 d . . .
C2 C 0.4119(5) 0.5240(2) 0.2639(6) 0.021(2) Uani 1 1 d . . .
H2 H 0.3659 0.5382 0.2399 0.025 Uiso 1 1 calc R . .
C59 C 0.6923(5) 0.4822(2) 0.2410(6) 0.029(2) Uani 1 1 d . . .
H59 H 0.6654 0.4981 0.2645 0.035 Uiso 1 1 calc R . .
C56 C 0.7718(5) 0.4376(2) 0.1715(6) 0.026(2) Uani 1 1 d . . .
H56 H 0.7979 0.4209 0.1483 0.031 Uiso 1 1 calc R . .
C57 C 0.7747(5) 0.4789(2) 0.1645(6) 0.027(2) Uani 1 1 d . . .
C8 C 0.4593(5) 0.4503(2) -0.0058(6) 0.024(2) Uani 1 1 d . . .
H8 H 0.4268 0.4701 -0.0419 0.028 Uiso 1 1 calc R . .
C3 C 0.4811(5) 0.5430(2) 0.3165(6) 0.024(2) Uani 1 1 d . . .
C5 C 0.5433(5) 0.4793(2) 0.3289(6) 0.022(2) Uani 1 1 d . . .
H5 H 0.5884 0.4643 0.3508 0.027 Uiso 1 1 calc R . .
C60 C 0.8212(6) 0.4981(3) 0.1211(7) 0.048(3) Uani 1 1 d . . .
H60A H 0.8749 0.4949 0.1591 0.072 Uiso 1 1 calc R . .
H60B H 0.8089 0.5261 0.1119 0.072 Uiso 1 1 calc R . .
H60C H 0.8095 0.4853 0.0647 0.072 Uiso 1 1 calc R . .
C58 C 0.7329(6) 0.5008(3) 0.2013(6) 0.033(3) Uani 1 1 d . . .
H58 H 0.7328 0.5287 0.1986 0.040 Uiso 1 1 calc R . .
C24 C 0.0257(6) 0.2694(3) -0.2008(7) 0.050(3) Uani 1 1 d . . .
H24A H -0.0221 0.2731 -0.1961 0.075 Uiso 1 1 calc R . .
H24B H 0.0625 0.2573 -0.1469 0.075 Uiso 1 1 calc R . .
H24C H 0.0177 0.2521 -0.2506 0.075 Uiso 1 1 calc R . .
C90 C 0.8768(7) 0.3534(4) 0.7757(8) 0.056(3) Uani 1 1 d . . .
C91 C 0.8962(9) 0.3944(3) 0.7864(11) 0.108(6) Uani 1 1 d . . .
H90A H 0.9509 0.3971 0.8178 0.163 Uiso 1 1 calc R . .
H90B H 0.8720 0.4071 0.8200 0.163 Uiso 1 1 calc R . .
H90C H 0.8790 0.4069 0.7288 0.163 Uiso 1 1 calc R . .
Cu1 Cu 0.48922(6) 0.39354(3) 0.24383(7) 0.0188(3) Uani 1 1 d . . .
Cu2 Cu 0.65211(6) 0.34376(3) 0.37810(7) 0.0202(3) Uani 1 1 d . . .
F1 F 0.7147(4) 0.06525(15) 0.4262(4) 0.067(2) Uani 1 1 d U . .
F2 F 0.7368(4) 0.09583(16) 0.3171(4) 0.0617(18) Uani 1 1 d U . .
F3 F 0.8267(4) 0.09773(18) 0.4604(4) 0.076(2) Uani 1 1 d U . .
F4 F 0.7377(4) 0.12355(16) 0.5031(4) 0.0617(19) Uani 1 1 d U . .
F5 F 0.7628(4) 0.15399(15) 0.3955(4) 0.0557(17) Uani 1 1 d U . .
F6 F 0.6506(4) 0.12222(18) 0.3616(4) 0.0661(19) Uani 1 1 d U . .
F7A F 0.2524(7) 0.0820(3) 0.1698(6) 0.079(5) Uani 0.615(10) 1 d PDU A 1
F8A F 0.2672(5) 0.0457(2) 0.0656(7) 0.054(3) Uani 0.615(10) 1 d PDU A 1
F9A F 0.3353(5) 0.1020(3) 0.1151(8) 0.080(5) Uani 0.615(10) 1 d PDU A 1
F10A F 0.2411(6) 0.1003(3) -0.0229(6) 0.072(4) Uani 0.615(10) 1 d PDU A 1
F11A F 0.2276(7) 0.1370(2) 0.0855(8) 0.081(5) Uani 0.615(10) 1 d PDU A 1
F12A F 0.1585(5) 0.0806(3) 0.0326(7) 0.061(4) Uani 0.615(10) 1 d PDU A 1
F7B F 0.2696(9) 0.0637(4) 0.1415(10) 0.063(7) Uani 0.385(10) 1 d PDU A 2
F8B F 0.1868(9) 0.0669(4) -0.0048(10) 0.084(7) Uani 0.385(10) 1 d PDU A 2
F9B F 0.3111(8) 0.0836(4) 0.0398(10) 0.047(5) Uani 0.385(10) 1 d PDU A 2
F10B F 0.2216(8) 0.1308(4) -0.0090(8) 0.052(5) Uani 0.385(10) 1 d PDU A 2
F11B F 0.3026(10) 0.1285(4) 0.1341(9) 0.067(6) Uani 0.385(10) 1 d PDU A 2
F12B F 0.1795(10) 0.1118(6) 0.0930(12) 0.106(9) Uani 0.385(10) 1 d PDU A 2
N1 N 0.3742(4) 0.38999(17) 0.1626(4) 0.0158(16) Uani 1 1 d . . .
N3 N 0.2459(4) 0.35079(18) 0.0509(5) 0.0233(18) Uani 1 1 d . . .
N2 N 0.2522(4) 0.43311(18) 0.0516(5) 0.0216(18) Uani 1 1 d . . .
N4 N 0.7580(4) 0.36031(17) 0.3841(4) 0.0177(16) Uani 1 1 d . . .
N6 N 0.9085(4) 0.36759(18) 0.4973(4) 0.0224(18) Uani 1 1 d . . .
N5 N 0.8664(4) 0.36453(17) 0.3196(5) 0.0214(18) Uani 1 1 d . . .
N17 N 0.9130(4) 0.2806(2) 0.4191(5) 0.0279(19) Uani 1 1 d . . .
N18 N 0.9004(4) 0.45112(19) 0.4135(5) 0.0275(19) Uani 1 1 d . . .
N16 N 0.6892(4) 0.44177(19) 0.2478(5) 0.0236(18) Uani 1 1 d . . .
N14 N 0.6860(4) 0.39821(19) 0.5081(4) 0.0226(18) Uani 1 1 d . . .
N13 N 0.7102(4) 0.29768(19) 0.4622(5) 0.0213(17) Uani 1 1 d . . .
N19 N 0.4698(4) 0.37055(18) 0.3453(5) 0.0200(17) Uani 1 1 d . . .
N7 N 0.4778(4) 0.46059(19) 0.2800(4) 0.0196(17) Uani 1 1 d . . .
N8 N 0.4972(4) 0.41001(18) 0.1271(5) 0.0183(17) Uani 1 1 d . . .
N10 N 0.3474(4) 0.3676(2) -0.0425(5) 0.0259(18) Uani 1 1 d . . .
N11 N 0.1855(4) 0.3914(2) 0.1789(5) 0.0256(18) Uani 1 1 d . . .
N9 N 0.3010(4) 0.2596(2) 0.1367(5) 0.031(2) Uani 1 1 d . . .
C20 C 0.0974(6) 0.3344(3) -0.1414(7) 0.037(3) Uani 1 1 d . . .
H20 H 0.1044 0.3276 -0.0838 0.044 Uiso 1 1 calc R . .
N15 N 0.6375(4) 0.30216(19) 0.2427(5) 0.0245(18) Uani 1 1 d . . .
N90 N 0.8595(6) 0.3190(3) 0.7650(6) 0.065(3) Uani 1 1 d . . .
O14 O 0.5974(3) 0.38860(14) 0.3080(3) 0.0184(13) Uani 1 1 d . . .
H14X H 0.6233 0.3926 0.2767 0.028 Uiso 1 1 d R . .
O13 O 0.5574(3) 0.31902(15) 0.3701(4) 0.0273(15) Uani 1 1 d . . .
O9 O 0.7641(3) 0.30989(14) 0.2625(4) 0.0229(15) Uani 1 1 d . . .
O10 O 0.7237(3) 0.37880(14) 0.2175(4) 0.0197(14) Uani 1 1 d . . .
O12 O 0.9891(3) 0.40315(15) 0.4194(4) 0.0267(15) Uani 1 1 d . . .
O11 O 0.9972(3) 0.33348(16) 0.4369(4) 0.0275(15) Uani 1 1 d . . .
O7 O 0.8089(3) 0.34047(15) 0.5500(4) 0.0246(15) Uani 1 1 d . . .
O8 O 0.8100(3) 0.41186(15) 0.5182(4) 0.0238(15) Uani 1 1 d . . .
O1 O 0.3449(3) 0.46375(14) 0.1976(4) 0.0200(14) Uani 1 1 d . . .
O3 O 0.1246(3) 0.39475(16) 0.0238(4) 0.0254(14) Uani 1 1 d . . .
O4 O 0.1729(3) 0.39627(15) -0.0902(4) 0.0253(15) Uani 1 1 d . . .
O6 O 0.3848(3) 0.32489(15) 0.0793(4) 0.0217(14) Uani 1 1 d . . .
O5 O 0.3465(3) 0.32174(15) 0.2020(4) 0.0249(15) Uani 1 1 d . . .
O2 O 0.3930(3) 0.45493(14) 0.0858(4) 0.0200(14) Uani 1 1 d . . .
P5 P 0.78131(13) 0.35441(6) 0.30062(16) 0.0202(6) Uani 1 1 d . . .
P6 P 0.93338(14) 0.36735(6) 0.41693(16) 0.0235(6) Uani 1 1 d . . .
P4 P 0.82260(14) 0.36959(6) 0.48190(16) 0.0219(6) Uani 1 1 d . . .
P1 P 0.33728(14) 0.43257(6) 0.12108(16) 0.0206(6) Uani 1 1 d . . .
P2 P 0.20392(14) 0.39278(7) 0.01405(16) 0.0235(6) Uani 1 1 d . . .
P3 P 0.33189(13) 0.34826(6) 0.11827(16) 0.0208(6) Uani 1 1 d . . .
P7 P 0.73821(18) 0.10975(8) 0.4108(2) 0.0457(8) Uani 1 1 d . . .
P8 P 0.24557(16) 0.09407(8) 0.07110(19) 0.0383(7) Uani 1 1 d D . .
C95A C 0.8703(12) 0.4981(5) 0.9176(13) 0.114(6) Uiso 0.360(13) 1 d PD B 3
N95A N 0.864(3) 0.4998(14) 0.790(3) 0.168(10) Uiso 0.360(13) 1 d PD B 3
C96A C 0.851(3) 0.4958(14) 0.846(4) 0.113(8) Uiso 0.360(13) 1 d PD B 3
C95B C 0.8703(12) 0.4981(5) 0.9176(13) 0.114(6) Uiso 0.640(13) 1 d PD B 4
N95B N 0.9820(18) 0.4859(8) 0.8839(18) 0.168(10) Uiso 0.640(13) 1 d PD B 4
C96B C 0.934(2) 0.4921(8) 0.9014(19) 0.113(8) Uiso 0.640(13) 1 d PD B 4
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'
Cu Cu 0.3201 1.2651 '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
C16 C15 C14 120.0(9) . . ?
C16 C15 C18 121.1(9) . . ?
C14 C15 C18 118.9(9) . . ?
N11 C13 C14 128.6(8) . . ?
N11 C13 O3 117.5(7) . . ?
C14 C13 O3 113.9(8) . . ?
C15 C14 C13 114.6(9) . . ?
C15 C16 C17 118.3(9) . . ?
N11 C17 C16 124.2(9) . . ?
N12 C19 C20 126.3(9) . . ?
N12 C19 O4 110.2(7) . . ?
C20 C19 O4 123.5(8) . . ?
C19 N12 C23 115.0(8) . . ?
C21 C22 C23 121.1(10) . . ?
C22 C21 C20 116.7(9) . . ?
C22 C21 C24 122.4(9) . . ?
C20 C21 C24 120.9(9) . . ?
N12 C23 C22 122.9(10) . . ?
N10 C35 C34 123.4(9) . . ?
N10 C31 C32 126.0(8) . . ?
N10 C31 O6 116.6(7) . . ?
C32 C31 O6 117.4(8) . . ?
C31 C32 C33 118.4(8) . . ?
C35 C34 C33 120.8(8) . . ?
C32 C33 C34 116.5(8) . . ?
C32 C33 C36 121.3(9) . . ?
C34 C33 C36 122.2(9) . . ?
C8 C9 C10 116.4(8) . . ?
C8 C9 C12 121.8(8) . . ?
C10 C9 C12 121.7(8) . . ?
C11 C10 C9 120.3(8) . . ?
C10 C11 N8 123.6(8) . . ?
N8 C7 C8 124.7(8) . . ?
N8 C7 O2 119.0(7) . . ?
C8 C7 O2 116.2(7) . . ?
N9 C25 C26 127.1(8) . . ?
N9 C25 O5 116.4(8) . . ?
C26 C25 O5 116.4(8) . . ?
C25 C26 C27 119.1(8) . . ?
C28 C27 C26 114.4(9) . . ?
C28 C27 C30 124.9(9) . . ?
C26 C27 C30 120.8(9) . . ?
C29 C28 C27 122.3(9) . . ?
N9 C29 C28 123.4(9) . . ?
N19 C78 C77 125.6(8) . . ?
O13 C73 N19 119.6(7) . . ?
O13 C73 C74 122.6(8) . . ?
N19 C73 C74 117.8(8) . . ?
C75 C74 C73 123.5(8) . . ?
C78 C77 C75 117.9(8) . . ?
C74 C75 C77 116.7(8) . . ?
C74 C75 C76 124.2(8) . . ?
C77 C75 C76 119.1(7) . . ?
N14 C47 C46 123.7(9) . . ?
C47 C46 C45 120.2(9) . . ?
C44 C45 C46 116.6(8) . . ?
C44 C45 C48 121.4(9) . . ?
C46 C45 C48 122.0(8) . . ?
C45 C44 C43 119.0(9) . . ?
N14 C43 O8 119.4(8) . . ?
N14 C43 C44 124.5(9) . . ?
O8 C43 C44 116.1(8) . . ?
N18 C67 C68 127.9(9) . . ?
N18 C67 O12 116.3(7) . . ?
C68 C67 O12 115.7(9) . . ?
C67 C68 C69 117.1(9) . . ?
C68 C69 C70 116.3(8) . . ?
C68 C69 C72 121.4(9) . . ?
C70 C69 C72 122.3(8) . . ?
C71 C70 C69 121.2(8) . . ?
C70 C71 N18 122.8(9) . . ?
N17 C61 C62 126.9(8) . . ?
N17 C61 O11 117.5(8) . . ?
C62 C61 O11 115.6(8) . . ?
C61 C62 C63 116.9(9) . . ?
C64 C63 C62 117.2(8) . . ?
C64 C63 C66 123.4(8) . . ?
C62 C63 C66 119.4(9) . . ?
C63 C64 C65 120.4(8) . . ?
N17 C65 C64 123.2(9) . . ?
N13 C37 C38 127.2(8) . . ?
N13 C37 O7 117.0(7) . . ?
C38 C37 O7 115.7(8) . . ?
C37 C38 C39 116.8(9) . . ?
C40 C39 C38 117.5(8) . . ?
C40 C39 C42 123.3(8) . . ?
C38 C39 C42 119.3(9) . . ?
C39 C40 C41 121.9(8) . . ?
C40 C41 N13 121.7(9) . . ?
N15 C49 C50 128.0(8) . . ?
N15 C49 O9 118.3(7) . . ?
C50 C49 O9 113.7(8) . . ?
C51 C50 C49 116.5(8) . . ?
C50 C51 C52 117.8(8) . . ?
C50 C51 C54 119.8(8) . . ?
C52 C51 C54 122.4(8) . . ?
C53 C52 C51 119.5(8) . . ?
N15 C53 C52 123.7(8) . . ?
C5 C4 C3 118.7(8) . . ?
N16 C55 C56 126.7(7) . . ?
N16 C55 O10 114.3(7) . . ?
C56 C55 O10 118.9(7) . . ?
N7 C1 C2 125.1(8) . . ?
N7 C1 O1 117.2(7) . . ?
C2 C1 O1 117.6(8) . . ?
C1 C2 C3 117.4(8) . . ?
N16 C59 C58 123.0(8) . . ?
C55 C56 C57 118.6(8) . . ?
C56 C57 C58 115.6(8) . . ?
C56 C57 C60 121.0(8) . . ?
C58 C57 C60 123.5(8) . . ?
C7 C8 C9 119.6(8) . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 C6 120.5(8) . . ?
C4 C3 C6 121.0(8) . . ?
N7 C5 C4 123.7(8) . . ?
C59 C58 C57 121.6(8) . . ?
N90 C90 C91 178.7(16) . . ?
O14 Cu1 N19 92.6(3) . . ?
O14 Cu1 N1 169.8(2) . . ?
N19 Cu1 N1 89.8(3) . . ?
O14 Cu1 N8 92.8(2) . . ?
N19 Cu1 N8 170.7(3) . . ?
N1 Cu1 N8 83.6(3) . . ?
O14 Cu1 N7 97.9(2) . . ?
N19 Cu1 N7 94.5(2) . . ?
N1 Cu1 N7 91.7(2) . . ?
N8 Cu1 N7 92.1(2) . . ?
O14 Cu2 O13 91.7(2) . . ?
O14 Cu2 N13 175.4(2) . . ?
O13 Cu2 N13 87.5(3) . . ?
O14 Cu2 N4 95.7(2) . . ?
O13 Cu2 N4 170.4(2) . . ?
N13 Cu2 N4 85.6(3) . . ?
P1 N1 P3 121.1(4) . . ?
P1 N1 Cu1 113.0(3) . . ?
P3 N1 Cu1 122.9(3) . . ?
P3 N3 P2 122.1(4) . . ?
P1 N2 P2 122.3(4) . . ?
P4 N4 P5 120.3(4) . . ?
P4 N4 Cu2 115.4(4) . . ?
P5 N4 Cu2 122.8(4) . . ?
P4 N6 P6 122.2(4) . . ?
P5 N5 P6 123.3(4) . . ?
C61 N17 C65 115.3(8) . . ?
C67 N18 C71 114.6(7) . . ?
C55 N16 C59 114.6(7) . . ?
C47 N14 C43 115.9(7) . . ?
C37 N13 C41 114.9(7) . . ?
C37 N13 Cu2 124.2(5) . . ?
C41 N13 Cu2 120.6(6) . . ?
C78 N19 C73 118.3(7) . . ?
C78 N19 Cu1 119.5(6) . . ?
C73 N19 Cu1 121.8(5) . . ?
C5 N7 C1 116.6(7) . . ?
C5 N7 Cu1 115.7(6) . . ?
C1 N7 Cu1 127.2(6) . . ?
C7 N8 C11 115.1(7) . . ?
C7 N8 Cu1 124.1(5) . . ?
C11 N8 Cu1 120.8(6) . . ?
C31 N10 C35 114.8(7) . . ?
C13 N11 C17 114.4(7) . . ?
C25 N9 C29 113.8(8) . . ?
C19 C20 C21 117.9(9) . . ?
C49 N15 C53 114.4(7) . . ?
Cu1 O14 Cu2 126.8(3) . . ?
C73 O13 Cu2 127.3(5) . . ?
C49 O9 P5 130.5(5) . . ?
C55 O10 P5 120.8(5) . . ?
C67 O12 P6 121.1(5) . . ?
C61 O11 P6 120.5(5) . . ?
C37 O7 P4 123.3(5) . . ?
C43 O8 P4 126.1(5) . . ?
C1 O1 P1 121.6(5) . . ?
C13 O3 P2 123.0(5) . . ?
C19 O4 P2 130.0(5) . . ?
C31 O6 P3 122.7(5) . . ?
C25 O5 P3 127.2(5) . . ?
C7 O2 P1 126.2(5) . . ?
N5 P5 O10 110.7(3) . . ?
N5 P5 O9 107.7(3) . . ?
O10 P5 O9 100.5(3) . . ?
N5 P5 N4 116.2(4) . . ?
O10 P5 N4 109.4(3) . . ?
O9 P5 N4 111.2(3) . . ?
N5 P6 N6 116.6(4) . . ?
N5 P6 O12 108.7(3) . . ?
N6 P6 O12 114.2(3) . . ?
N5 P6 O11 113.2(3) . . ?
N6 P6 O11 107.8(3) . . ?
O12 P6 O11 94.2(3) . . ?
N6 P4 O8 107.2(3) . . ?
N6 P4 O7 109.7(3) . . ?
O8 P4 O7 100.1(3) . . ?
N6 P4 N4 118.3(4) . . ?
O8 P4 N4 112.1(3) . . ?
O7 P4 N4 107.9(3) . . ?
N2 P1 O1 107.1(3) . . ?
N2 P1 N1 117.7(3) . . ?
O1 P1 N1 111.1(3) . . ?
N2 P1 O2 112.5(3) . . ?
O1 P1 O2 97.7(3) . . ?
N1 P1 O2 108.8(3) . . ?
O4 P2 O3 99.7(3) . . ?
O4 P2 N3 112.3(3) . . ?
O3 P2 N3 110.2(3) . . ?
O4 P2 N2 104.7(3) . . ?
O3 P2 N2 110.4(3) . . ?
N3 P2 N2 117.9(4) . . ?
N3 P3 O5 113.8(3) . . ?
N3 P3 O6 113.5(3) . . ?
O5 P3 O6 99.9(3) . . ?
N3 P3 N1 117.1(3) . . ?
O5 P3 N1 102.4(3) . . ?
O6 P3 N1 108.2(3) . . ?
F6 P7 F3 179.4(4) . . ?
F6 P7 F4 88.9(4) . . ?
F3 P7 F4 90.9(4) . . ?
F6 P7 F5 89.9(3) . . ?
F3 P7 F5 89.5(4) . . ?
F4 P7 F5 90.4(3) . . ?
F6 P7 F1 90.8(4) . . ?
F3 P7 F1 89.8(4) . . ?
F4 P7 F1 89.9(3) . . ?
F5 P7 F1 179.2(4) . . ?
F6 P7 F2 89.9(4) . . ?
F3 P7 F2 90.3(4) . . ?
F4 P7 F2 178.8(4) . . ?
F5 P7 F2 90.0(3) . . ?
F1 P7 F2 89.7(3) . . ?
F7B P8 F11A 123.0(8) . . ?
F7B P8 F10A 139.8(7) . . ?
F11A P8 F10A 96.5(6) . . ?
F7B P8 F8B 96.7(8) . . ?
F11A P8 F8B 122.3(8) . . ?
F10A P8 F8B 63.6(7) . . ?
F7B P8 F12B 95.3(6) . . ?
F11A P8 F12B 49.4(7) . . ?
F10A P8 F12B 118.4(7) . . ?
F8B P8 F12B 91.2(8) . . ?
F7B P8 F12A 92.9(7) . . ?
F11A P8 F12A 93.3(6) . . ?
F10A P8 F12A 91.9(5) . . ?
F8B P8 F12A 40.1(6) . . ?
F12B P8 F12A 51.7(7) . . ?
F7B P8 F9A 80.4(7) . . ?
F11A P8 F9A 92.6(6) . . ?
F10A P8 F9A 91.6(5) . . ?
F8B P8 F9A 137.6(8) . . ?
F12B P8 F9A 131.1(8) . . ?
F12A P8 F9A 172.7(5) . . ?
F7B P8 F9B 94.5(6) . . ?
F11A P8 F9B 121.6(6) . . ?
F10A P8 F9B 54.1(6) . . ?
F8B P8 F9B 90.9(8) . . ?
F12B P8 F9B 169.7(7) . . ?
F12A P8 F9B 131.0(7) . . ?
F9A P8 F9B 47.8(6) . . ?
F7B P8 F11B 94.3(8) . . ?
F11A P8 F11B 50.9(6) . . ?
F10A P8 F11B 106.8(7) . . ?
F8B P8 F11B 168.9(8) . . ?
F12B P8 F11B 88.8(8) . . ?
F12A P8 F11B 140.4(7) . . ?
F9A P8 F11B 43.8(6) . . ?
F9B P8 F11B 87.1(7) . . ?
F7B P8 F7A 33.7(6) . . ?
F11A P8 F7A 90.2(6) . . ?
F10A P8 F7A 173.3(6) . . ?
F8B P8 F7A 112.6(7) . . ?
F12B P8 F7A 66.1(7) . . ?
F12A P8 F7A 87.6(5) . . ?
F9A P8 F7A 88.3(5) . . ?
F9B P8 F7A 122.1(6) . . ?
F11B P8 F7A 77.6(7) . . ?
F7B P8 F8A 51.4(7) . . ?
F11A P8 F8A 174.4(6) . . ?
F10A P8 F8A 89.1(5) . . ?
F8B P8 F8A 61.0(7) . . ?
F12B P8 F8A 128.1(8) . . ?
F12A P8 F8A 87.2(5) . . ?
F9A P8 F8A 86.5(5) . . ?
F9B P8 F8A 61.4(5) . . ?
F11B P8 F8A 126.6(7) . . ?
F7A P8 F8A 84.3(5) . . ?
F7B P8 F10B 177.2(8) . . ?
F11A P8 F10B 56.2(6) . . ?
F10A P8 F10B 40.5(5) . . ?
F8B P8 F10B 85.7(7) . . ?
F12B P8 F10B 86.0(6) . . ?
F12A P8 F10B 89.8(6) . . ?
F9A P8 F10B 96.9(6) . . ?
F9B P8 F10B 84.1(6) . . ?
F11B P8 F10B 83.2(6) . . ?
F7A P8 F10B 146.1(6) . . ?
F8A P8 F10B 129.4(6) . . ?
N95A C96A C95A 147(7) . . ?
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
C15 C16 1.391(13) . ?
C15 C14 1.396(12) . ?
C15 C18 1.515(12) . ?
C13 N11 1.315(10) . ?
C13 C14 1.395(11) . ?
C13 O3 1.406(9) . ?
C16 C17 1.388(12) . ?
C17 N11 1.348(10) . ?
C19 N12 1.326(10) . ?
C19 C20 1.374(12) . ?
C19 O4 1.411(10) . ?
N12 C23 1.350(11) . ?
C22 C21 1.361(12) . ?
C22 C23 1.388(13) . ?
C21 C20 1.406(12) . ?
C21 C24 1.499(12) . ?
C35 N10 1.349(10) . ?
C35 C34 1.377(12) . ?
C31 N10 1.329(10) . ?
C31 C32 1.389(11) . ?
C31 O6 1.392(9) . ?
C32 C33 1.386(12) . ?
C34 C33 1.390(12) . ?
C33 C36 1.497(12) . ?
C12 C9 1.499(11) . ?
C9 C8 1.392(11) . ?
C9 C10 1.400(12) . ?
C10 C11 1.366(11) . ?
C11 N8 1.369(10) . ?
C7 N8 1.338(10) . ?
C7 C8 1.379(10) . ?
C7 O2 1.395(9) . ?
C25 N9 1.327(10) . ?
C25 C26 1.365(11) . ?
C25 O5 1.407(9) . ?
C26 C27 1.406(11) . ?
C27 C28 1.390(12) . ?
C27 C30 1.496(12) . ?
C28 C29 1.364(13) . ?
C29 N9 1.357(11) . ?
C78 N19 1.332(10) . ?
C78 C77 1.360(10) . ?
C73 O13 1.290(9) . ?
C73 N19 1.387(10) . ?
C73 C74 1.413(11) . ?
C74 C75 1.358(11) . ?
C77 C75 1.433(11) . ?
C75 C76 1.512(11) . ?
C47 N14 1.322(10) . ?
C47 C46 1.375(11) . ?
C46 C45 1.403(12) . ?
C45 C44 1.367(12) . ?
C45 C48 1.498(11) . ?
C44 C43 1.396(11) . ?
C43 N14 1.338(10) . ?
C43 O8 1.393(10) . ?
C67 N18 1.299(11) . ?
C67 C68 1.377(12) . ?
C67 O12 1.415(9) . ?
C68 C69 1.394(11) . ?
C69 C70 1.396(12) . ?
C69 C72 1.500(11) . ?
C70 C71 1.356(12) . ?
C71 N18 1.365(10) . ?
C6 C3 1.511(10) . ?
C61 N17 1.303(11) . ?
C61 C62 1.384(12) . ?
C61 O11 1.412(9) . ?
C62 C63 1.416(11) . ?
C63 C64 1.369(12) . ?
C63 C66 1.505(12) . ?
C64 C65 1.378(12) . ?
C65 N17 1.356(10) . ?
C37 N13 1.314(11) . ?
C37 C38 1.396(11) . ?
C37 O7 1.411(9) . ?
C38 C39 1.394(11) . ?
C39 C40 1.369(12) . ?
C39 C42 1.497(11) . ?
C40 C41 1.381(11) . ?
C41 N13 1.377(10) . ?
C49 N15 1.310(10) . ?
C49 C50 1.403(11) . ?
C49 O9 1.399(9) . ?
C50 C51 1.396(11) . ?
C51 C52 1.403(12) . ?
C51 C54 1.516(11) . ?
C52 C53 1.390(11) . ?
C53 N15 1.363(10) . ?
C4 C5 1.390(10) . ?
C4 C3 1.397(11) . ?
C55 N16 1.321(10) . ?
C55 C56 1.374(11) . ?
C55 O10 1.432(9) . ?
C1 N7 1.334(10) . ?
C1 C2 1.387(10) . ?
C1 O1 1.399(9) . ?
C2 C3 1.395(12) . ?
C59 N16 1.354(9) . ?
C59 C58 1.358(12) . ?
C56 C57 1.381(11) . ?
C57 C58 1.398(12) . ?
C57 C60 1.502(12) . ?
C5 N7 1.330(10) . ?
C90 N90 1.184(12) . ?
C90 C91 1.403(15) . ?
Cu1 O14 1.900(5) . ?
Cu1 N19 2.014(7) . ?
Cu1 N1 2.046(7) . ?
Cu1 N8 2.069(7) . ?
Cu1 N7 2.343(6) . ?
Cu2 O14 1.908(5) . ?
Cu2 O13 1.948(6) . ?
Cu2 N13 2.052(7) . ?
Cu2 N4 2.067(7) . ?
F1 P7 1.599(6) . ?
F2 P7 1.604(6) . ?
F3 P7 1.594(7) . ?
F4 P7 1.595(6) . ?
F5 P7 1.597(6) . ?
F6 P7 1.584(7) . ?
F7A P8 1.629(9) . ?
F8A P8 1.673(7) . ?
F9A P8 1.584(9) . ?
F10A P8 1.532(8) . ?
F11A P8 1.511(8) . ?
F12A P8 1.582(8) . ?
F7B P8 1.459(10) . ?
F8B P8 1.571(12) . ?
F9B P8 1.587(10) . ?
F10B P8 1.713(11) . ?
F11B P8 1.622(11) . ?
F12B P8 1.572(11) . ?
N1 P1 1.603(6) . ?
N1 P3 1.619(6) . ?
N3 P3 1.556(7) . ?
N3 P2 1.599(6) . ?
N2 P1 1.550(7) . ?
N2 P2 1.599(7) . ?
N4 P4 1.597(7) . ?
N4 P5 1.630(7) . ?
N6 P4 1.561(7) . ?
N6 P6 1.588(7) . ?
N5 P5 1.564(7) . ?
N5 P6 1.582(7) . ?
O9 P5 1.588(5) . ?
O10 P5 1.576(6) . ?
O12 P6 1.590(5) . ?
O11 P6 1.593(6) . ?
O7 P4 1.587(5) . ?
O8 P4 1.586(5) . ?
O1 P1 1.592(5) . ?
O3 P2 1.598(6) . ?
O4 P2 1.570(6) . ?
O6 P3 1.613(6) . ?
O5 P3 1.562(6) . ?
O2 P1 1.601(6) . ?
C95A C96A 1.09(6) . ?
N95A C96A 1.06(6) . ?
N95B C96B 1.10(3) . ?
