#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106800.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_7106800
loop_
_publ_author_name
'Yoshio Furusho'
'Hidetoshi Goto'
'Ken Itomi'
'Hiroshi Katagiri'
'Toyoharu Miyagawa'
'Eiji Yashima'
_publ_section_title
;
 Synthesis and optical resolution of a Cu(I) double-stranded helicate with
 ketimine-bridged tris(bipyridine) ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              9795
_journal_paper_doi               10.1039/c1cc13333k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '(C88 H92 N16 Cu4) 4(P F6) (H2 O)'
_chemical_formula_sum            'C88 H92 Cu4 F24 N16 O P4'
_chemical_formula_weight         2225.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 107.539(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.027(9)
_cell_length_b                   11.894(3)
_cell_length_c                   24.907(7)
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.18
_cell_volume                     9047(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35152
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.302
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     1872
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.1338
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0221P)²+389.8422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3032
_reflns_number_gt                8687
_reflns_number_total             12956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13333k.txt
_cod_data_source_block           pc
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7106800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1A C 1.1842(6) 0.4956(14) 0.5887(7) 0.030(3) Uani 1 1 d U . .
H1A1 H 1.2058 0.5564 0.5996 0.045 Uiso 1 1 calc R . .
H1A2 H 1.1846 0.4513 0.6220 0.045 Uiso 1 1 calc R . .
H1A3 H 1.1550 0.5277 0.5721 0.045 Uiso 1 1 calc R . .
C2A C 1.1955(6) 0.4204(13) 0.5460(6) 0.021(2) Uani 1 1 d U . .
H2A1 H 1.1737 0.3588 0.5354 0.026 Uiso 1 1 calc R . .
H2A2 H 1.2246 0.3861 0.5635 0.026 Uiso 1 1 calc R . .
C3A C 1.1961(5) 0.4837(13) 0.4930(6) 0.021(2) Uani 1 1 d U . .
H3A1 H 1.1675 0.5208 0.4761 0.026 Uiso 1 1 calc R . .
H3A2 H 1.2190 0.5427 0.5030 0.026 Uiso 1 1 calc R . .
C4A C 1.2053(5) 0.4041(12) 0.4507(6) 0.0192(17) Uani 1 1 d U . .
H4A1 H 1.2364 0.3809 0.4649 0.023 Uiso 1 1 calc R . .
H4A2 H 1.1872 0.3358 0.4488 0.023 Uiso 1 1 calc R . .
C5A C 1.1969(5) 0.4489(12) 0.3921(6) 0.0172(15) Uani 1 1 d U . .
C6A C 1.2060(5) 0.5615(12) 0.3812(6) 0.0182(17) Uani 1 1 d U . .
H6A H 1.2183 0.6117 0.4116 0.022 Uiso 1 1 calc R . .
C7A C 1.1971(5) 0.5979(12) 0.3267(6) 0.0185(17) Uani 1 1 d U . .
H7A H 1.2021 0.6744 0.3196 0.022 Uiso 1 1 calc R . .
C8A C 1.1807(5) 0.5251(12) 0.2815(6) 0.0169(17) Uani 1 1 d U . .
H8A H 1.1753 0.5488 0.2436 0.020 Uiso 1 1 calc R . .
C9A C 1.1728(5) 0.4143(12) 0.2954(6) 0.0163(14) Uani 1 1 d U . .
C10A C 1.1570(5) 0.3276(12) 0.2507(6) 0.0154(14) Uani 1 1 d U . .
C11A C 1.1614(5) 0.3376(12) 0.1965(6) 0.0154(16) Uani 1 1 d U . .
H11A H 1.1742 0.4027 0.1859 0.019 Uiso 1 1 calc R . .
C12A C 1.1472(5) 0.2538(12) 0.1603(6) 0.0166(16) Uani 1 1 d U . .
H12A H 1.1501 0.2597 0.1236 0.020 Uiso 1 1 calc R . .
C13A C 1.1281(5) 0.1580(12) 0.1744(6) 0.0158(16) Uani 1 1 d U . .
H13A H 1.1187 0.0982 0.1483 0.019 Uiso 1 1 calc R . .
C14A C 1.1234(5) 0.1525(12) 0.2278(6) 0.0149(14) Uani 1 1 d U . .
C15A C 1.1017(5) 0.0543(11) 0.2459(6) 0.0136(16) Uani 1 1 d U . .
H15A H 1.0850 0.0113 0.2122 0.016 Uiso 1 1 calc R . .
H15B H 1.1244 0.0039 0.2697 0.016 Uiso 1 1 calc R . .
C16A C 1.0545(5) 0.0112(12) 0.3003(6) 0.0142(15) Uani 1 1 d U . .
C17A C 1.0609(5) -0.1132(12) 0.2935(6) 0.016(3) Uani 1 1 d U . .
H17A H 1.0549 -0.1310 0.2535 0.025 Uiso 1 1 calc R . .
H17B H 1.0409 -0.1557 0.3088 0.025 Uiso 1 1 calc R . .
H17C H 1.0912 -0.1337 0.3139 0.025 Uiso 1 1 calc R . .
C18A C 1.0249(5) 0.0505(11) 0.3325(6) 0.0138(14) Uani 1 1 d U . .
C19A C 1.0126(5) -0.0186(12) 0.3697(6) 0.0144(16) Uani 1 1 d U . .
H19A H 1.0207 -0.0957 0.3733 0.017 Uiso 1 1 calc R . .
C20A C 0.9876(5) 0.0286(12) 0.4026(6) 0.0154(16) Uani 1 1 d U . .
H20A H 0.9796 -0.0155 0.4297 0.018 Uiso 1 1 calc R . .
C21A C 0.9754(5) 0.1397(11) 0.3943(6) 0.0141(15) Uani 1 1 d U . .
H21A H 0.9588 0.1736 0.4158 0.017 Uiso 1 1 calc R . .
C22A C 0.9876(5) 0.2022(11) 0.3539(6) 0.0138(14) Uani 1 1 d U . .
C1B C 0.6964(6) -0.0211(16) 0.0594(8) 0.041(4) Uani 1 1 d U . .
H1B1 H 0.7176 -0.0823 0.0721 0.062 Uiso 1 1 calc R . .
H1B2 H 0.6808 -0.0309 0.0193 0.062 Uiso 1 1 calc R . .
H1B3 H 0.6754 -0.0221 0.0810 0.062 Uiso 1 1 calc R . .
C2B C 0.7205(6) 0.0909(15) 0.0682(7) 0.032(3) Uani 1 1 d U . .
H2B1 H 0.7426 0.0891 0.0476 0.039 Uiso 1 1 calc R . .
H2B2 H 0.6993 0.1509 0.0511 0.039 Uiso 1 1 calc R . .
C3B C 0.7435(6) 0.1222(14) 0.1290(6) 0.027(2) Uani 1 1 d U . .
H3B1 H 0.7209 0.1343 0.1482 0.033 Uiso 1 1 calc R . .
H3B2 H 0.7588 0.1947 0.1295 0.033 Uiso 1 1 calc R . .
C4B C 0.7769(5) 0.0363(13) 0.1634(6) 0.0216(19) Uani 1 1 d U . .
H4B1 H 0.7941 0.0711 0.1993 0.026 Uiso 1 1 calc R . .
H4B2 H 0.7611 -0.0291 0.1723 0.026 Uiso 1 1 calc R . .
C5B C 0.8078(5) -0.0038(12) 0.1318(6) 0.0202(16) Uani 1 1 d U . .
C6B C 0.8083(5) -0.1175(13) 0.1162(6) 0.0198(17) Uani 1 1 d U . .
H6B H 0.7907 -0.1708 0.1279 0.024 Uiso 1 1 calc R . .
C7B C 0.8347(5) -0.1523(13) 0.0833(6) 0.0197(17) Uani 1 1 d U . .
H7B H 0.8361 -0.2293 0.0738 0.024 Uiso 1 1 calc R . .
C8B C 0.8585(5) -0.0723(12) 0.0650(6) 0.0195(17) Uani 1 1 d U . .
H8B H 0.8760 -0.0929 0.0419 0.023 Uiso 1 1 calc R . .
C9B C 0.8564(5) 0.0404(12) 0.0813(6) 0.0178(15) Uani 1 1 d U . .
C10B C 0.8807(5) 0.1326(12) 0.0629(6) 0.0165(14) Uani 1 1 d U . .
C11B C 0.8947(5) 0.1205(12) 0.0141(6) 0.0148(16) Uani 1 1 d U . .
H11B H 0.8893 0.0539 -0.0080 0.018 Uiso 1 1 calc R . .
C12B C 0.9163(5) 0.2103(12) 0.0010(6) 0.0145(16) Uani 1 1 d U . .
H12B H 0.9262 0.2061 -0.0312 0.017 Uiso 1 1 calc R . .
C13B C 0.9243(5) 0.3065(12) 0.0329(6) 0.0143(16) Uani 1 1 d U . .
H13B H 0.9392 0.3683 0.0229 0.017 Uiso 1 1 calc R . .
C14B C 0.9097(5) 0.3113(12) 0.0815(6) 0.0148(14) Uani 1 1 d U . .
C15B C 0.9163(5) 0.4156(11) 0.1152(6) 0.0134(16) Uani 1 1 d U . .
H15C H 0.9392 0.4613 0.1062 0.016 Uiso 1 1 calc R . .
H15D H 0.8888 0.4596 0.1042 0.016 Uiso 1 1 calc R . .
C16B C 0.9328(5) 0.4816(12) 0.2098(6) 0.0134(15) Uani 1 1 d U . .
C17B C 0.9240(5) 0.5996(12) 0.1892(6) 0.019(3) Uani 1 1 d U . .
H17D H 0.9509 0.6329 0.1853 0.028 Uiso 1 1 calc R . .
H17E H 0.9139 0.6436 0.2162 0.028 Uiso 1 1 calc R . .
H17F H 0.9014 0.5998 0.1525 0.028 Uiso 1 1 calc R . .
C18B C 0.9456(5) 0.4571(12) 0.2701(6) 0.0131(14) Uani 1 1 d U . .
C19B C 0.9418(5) 0.5332(12) 0.3112(6) 0.0138(16) Uani 1 1 d U . .
H19B H 0.9309 0.6067 0.3003 0.017 Uiso 1 1 calc R . .
C20B C 0.9535(5) 0.5035(12) 0.3669(6) 0.0142(16) Uani 1 1 d U . .
H20B H 0.9517 0.5564 0.3947 0.017 Uiso 1 1 calc R . .
C21B C 0.9683(5) 0.3923(11) 0.3822(6) 0.0141(16) Uani 1 1 d U . .
H21B H 0.9759 0.3687 0.4203 0.017 Uiso 1 1 calc R . .
C22B C 0.9715(5) 0.3182(11) 0.3401(6) 0.0127(13) Uani 1 1 d U . .
C1C C 0.2305(7) 0.1861(16) 0.0653(8) 0.045(4) Uani 1 1 d U . .
H1C1 H 0.2213 0.2313 0.0926 0.067 Uiso 1 1 calc R . .
H1C2 H 0.2132 0.2072 0.0270 0.067 Uiso 1 1 calc R . .
H1C3 H 0.2616 0.1996 0.0700 0.067 Uiso 1 1 calc R . .
C2C C 0.2233(7) 0.0601(15) 0.0750(8) 0.042(3) Uani 1 1 d U . .
H2C1 H 0.1948 0.0513 0.0823 0.050 Uiso 1 1 calc R . .
H2C2 H 0.2217 0.0183 0.0400 0.050 Uiso 1 1 calc R . .
C3C C 0.2576(6) 0.0089(15) 0.1219(7) 0.037(3) Uani 1 1 d U . .
H3C1 H 0.2866 0.0230 0.1169 0.045 Uiso 1 1 calc R . .
H3C2 H 0.2530 -0.0734 0.1218 0.045 Uiso 1 1 calc R . .
C4C C 0.2565(6) 0.0590(14) 0.1797(7) 0.031(2) Uani 1 1 d U . .
H4C1 H 0.2614 0.1412 0.1797 0.038 Uiso 1 1 calc R . .
H4C2 H 0.2271 0.0466 0.1839 0.038 Uiso 1 1 calc R . .
C5C C 0.2908(6) 0.0066(13) 0.2296(7) 0.0278(17) Uani 1 1 d U . .
C6C C 0.2894(6) -0.1024(13) 0.2434(7) 0.0273(18) Uani 1 1 d U . .
H6C H 0.2665 -0.1486 0.2210 0.033 Uiso 1 1 calc R . .
C7C C 0.3206(6) -0.1495(14) 0.2899(7) 0.0279(18) Uani 1 1 d U . .
H7C H 0.3209 -0.2278 0.2977 0.034 Uiso 1 1 calc R . .
C8C C 0.3509(6) -0.0772(13) 0.3238(7) 0.0272(18) Uani 1 1 d U . .
H8C H 0.3718 -0.1037 0.3572 0.033 Uiso 1 1 calc R . .
C9C C 0.3504(6) 0.0355(13) 0.3082(7) 0.0259(15) Uani 1 1 d U . .
C10C C 0.3807(5) 0.1205(13) 0.3440(6) 0.0241(15) Uani 1 1 d U . .
C11C C 0.4013(5) 0.1055(13) 0.4029(6) 0.0239(17) Uani 1 1 d U . .
H11C H 0.3989 0.0361 0.4206 0.029 Uiso 1 1 calc R . .
C12C C 0.4246(5) 0.1929(13) 0.4334(7) 0.0245(17) Uani 1 1 d U . .
H12C H 0.4387 0.1847 0.4727 0.029 Uiso 1 1 calc R . .
C13C C 0.4275(5) 0.2936(13) 0.4066(6) 0.0233(16) Uani 1 1 d U . .
H13C H 0.4419 0.3561 0.4280 0.028 Uiso 1 1 calc R . .
C14C C 0.4098(5) 0.3029(13) 0.3499(6) 0.0228(15) Uani 1 1 d U . .
C15C C 0.4120(6) 0.4086(12) 0.3188(6) 0.0226(15) Uani 1 1 d U . .
H15E H 0.3825 0.4429 0.3058 0.027 Uiso 1 1 calc R . .
H15F H 0.4318 0.4624 0.3447 0.027 Uiso 1 1 calc R . .
C16C C 0.4308(5) 0.4752(13) 0.2387(6) 0.0230(16) Uani 1 1 d U . .
C17C C 0.4185(6) 0.5944(13) 0.2473(7) 0.029(3) Uani 1 1 d U . .
H17G H 0.3905 0.5950 0.2557 0.044 Uiso 1 1 calc R . .
H17H H 0.4157 0.6379 0.2129 0.044 Uiso 1 1 calc R . .
H17I H 0.4413 0.6279 0.2787 0.044 Uiso 1 1 calc R . .
C18C C 0.4467(5) 0.4485(13) 0.1892(6) 0.0224(15) Uani 1 1 d U . .
C19C C 0.4487(5) 0.5317(13) 0.1492(6) 0.0244(17) Uani 1 1 d U . .
H19C H 0.4423 0.6082 0.1545 0.029 Uiso 1 1 calc R . .
C20C C 0.4600(5) 0.4996(13) 0.1031(7) 0.0237(17) Uani 1 1 d U . .
H20C H 0.4606 0.5530 0.0749 0.028 Uiso 1 1 calc R . .
C21C C 0.4710(5) 0.3860(12) 0.0974(7) 0.0237(16) Uani 1 1 d U . .
H21C H 0.4779 0.3612 0.0649 0.028 Uiso 1 1 calc R . .
C22C C 0.4713(5) 0.3128(13) 0.1399(6) 0.0220(15) Uani 1 1 d U . .
C1D C 0.6711(6) 0.4871(14) 0.0407(6) 0.032(3) Uani 1 1 d U . .
H1D1 H 0.6421 0.5173 0.0381 0.047 Uiso 1 1 calc R . .
H1D2 H 0.6694 0.4434 0.0068 0.047 Uiso 1 1 calc R . .
H1D3 H 0.6918 0.5493 0.0441 0.047 Uiso 1 1 calc R . .
C2D C 0.6870(6) 0.4097(14) 0.0935(6) 0.027(2) Uani 1 1 d U . .
H2D1 H 0.6657 0.3478 0.0901 0.032 Uiso 1 1 calc R . .
H2D2 H 0.7155 0.3760 0.0946 0.032 Uiso 1 1 calc R . .
C3D C 0.6920(6) 0.4727(14) 0.1484(6) 0.026(2) Uani 1 1 d U . .
H3D1 H 0.7123 0.5369 0.1514 0.032 Uiso 1 1 calc R . .
H3D2 H 0.6632 0.5029 0.1486 0.032 Uiso 1 1 calc R . .
C4D C 0.7092(6) 0.3968(14) 0.1969(6) 0.027(2) Uani 1 1 d U . .
H4D1 H 0.7401 0.3792 0.2003 0.033 Uiso 1 1 calc R . .
H4D2 H 0.6925 0.3254 0.1890 0.033 Uiso 1 1 calc R . .
C5D C 0.7071(6) 0.4422(14) 0.2533(7) 0.0284(17) Uani 1 1 d U . .
C6D C 0.7201(6) 0.5523(14) 0.2703(7) 0.0292(19) Uani 1 1 d U . .
H6D H 0.7320 0.5993 0.2478 0.035 Uiso 1 1 calc R . .
C7D C 0.7152(6) 0.5919(14) 0.3207(7) 0.0289(18) Uani 1 1 d U . .
H7D H 0.7252 0.6651 0.3336 0.035 Uiso 1 1 calc R . .
C8D C 0.6957(6) 0.5247(14) 0.3524(7) 0.0288(18) Uani 1 1 d U . .
H8D H 0.6914 0.5510 0.3863 0.035 Uiso 1 1 calc R . .
C9D C 0.6832(6) 0.4182(14) 0.3320(7) 0.0275(16) Uani 1 1 d U . .
C10D C 0.6636(6) 0.3355(13) 0.3633(7) 0.0265(15) Uani 1 1 d U . .
C11D C 0.6616(5) 0.3563(14) 0.4174(7) 0.0265(18) Uani 1 1 d U . .
H11D H 0.6713 0.4268 0.4347 0.032 Uiso 1 1 calc R . .
C12D C 0.6455(5) 0.2752(13) 0.4470(7) 0.0258(18) Uani 1 1 d U . .
H12D H 0.6451 0.2865 0.4846 0.031 Uiso 1 1 calc R . .
C13D C 0.6296(5) 0.1726(13) 0.4159(7) 0.0256(18) Uani 1 1 d U . .
H13D H 0.6194 0.1128 0.4339 0.031 Uiso 1 1 calc R . .
C14D C 0.6290(6) 0.1611(13) 0.3617(7) 0.0251(15) Uani 1 1 d U . .
C15D C 0.6107(5) 0.0555(13) 0.3282(6) 0.0241(17) Uani 1 1 d U . .
H15G H 0.6346 0.0133 0.3197 0.029 Uiso 1 1 calc R . .
H15H H 0.5973 0.0063 0.3506 0.029 Uiso 1 1 calc R . .
C16D C 0.5569(5) 0.0070(13) 0.2402(6) 0.0236(16) Uani 1 1 d U . .
C17D C 0.5672(6) -0.1163(13) 0.2536(7) 0.029(3) Uani 1 1 d U . .
H17J H 0.5983 -0.1300 0.2585 0.044 Uiso 1 1 calc R . .
H17K H 0.5494 -0.1626 0.2226 0.044 Uiso 1 1 calc R . .
H17L H 0.5606 -0.1358 0.2884 0.044 Uiso 1 1 calc R . .
C18D C 0.5253(5) 0.0424(13) 0.1887(6) 0.0232(15) Uani 1 1 d U . .
C19D C 0.5096(5) -0.0282(13) 0.1419(6) 0.0237(16) Uani 1 1 d U . .
H19D H 0.5165 -0.1062 0.1446 0.028 Uiso 1 1 calc R . .
C20D C 0.4837(5) 0.0182(13) 0.0908(7) 0.0242(17) Uani 1 1 d U . .
H20D H 0.4739 -0.0279 0.0583 0.029 Uiso 1 1 calc R . .
C21D C 0.4721(5) 0.1320(13) 0.0878(7) 0.0237(17) Uani 1 1 d U . .
H21D H 0.4560 0.1659 0.0533 0.028 Uiso 1 1 calc R . .
C22D C 0.4856(5) 0.1944(13) 0.1386(6) 0.0229(14) Uani 1 1 d U . .
Cu1A Cu 1.14935(6) 0.22777(14) 0.35138(7) 0.0143(4) Uani 1 1 d U . .
Cu2A Cu 1.04912(6) 0.24704(13) 0.28346(7) 0.0104(4) Uani 1 1 d U . .
Cu1B Cu 0.34201(7) 0.22692(15) 0.23965(8) 0.0232(5) Uani 1 1 d U . .
Cu2B Cu 0.44909(6) 0.24087(15) 0.24650(8) 0.0210(4) Uani 1 1 d U . .
F1 F 0.1924(3) 0.7322(7) 0.2080(4) 0.0301(17) Uani 1 1 d U . .
F2 F 0.1665(3) 0.8286(8) 0.1255(4) 0.0357(18) Uani 1 1 d U . .
F3 F 0.1698(3) 0.9128(8) 0.2080(4) 0.0330(18) Uani 1 1 d U . .
F4 F 0.1266(3) 0.6848(8) 0.1478(4) 0.0377(19) Uani 1 1 d U . .
F5 F 0.1042(3) 0.8670(8) 0.1474(4) 0.0379(19) Uani 1 1 d U . .
F6 F 0.1300(3) 0.7727(8) 0.2294(4) 0.0310(17) Uani 1 1 d U . .
F7 F 0.0100(3) 0.7159(7) 0.4868(4) 0.0276(17) Uani 1 1 d U . .
F8 F 0.0284(3) 0.7101(7) 0.4062(4) 0.0306(17) Uani 1 1 d U . .
F9 F 0.0490(3) 0.5683(7) 0.4705(4) 0.0320(18) Uani 1 1 d U . .
F10 F 0.0816(3) 0.6953(7) 0.5375(4) 0.0288(17) Uani 1 1 d U . .
F11 F 0.0614(3) 0.8370(7) 0.4747(4) 0.0293(17) Uani 1 1 d U . .
F12 F 0.0998(3) 0.6882(8) 0.4556(4) 0.0333(18) Uani 1 1 d U . .
F13 F 0.3965(3) 0.6899(8) 0.3812(4) 0.0397(19) Uani 1 1 d U . .
F14 F 0.4376(3) 0.8356(8) 0.4242(4) 0.0377(19) Uani 1 1 d U . .
F15 F 0.4172(3) 0.7010(8) 0.4757(4) 0.0388(19) Uani 1 1 d U . .
F16 F 0.4879(3) 0.7130(8) 0.4760(4) 0.0350(18) Uani 1 1 d U . .
F17 F 0.4461(3) 0.5669(8) 0.4331(4) 0.0413(19) Uani 1 1 d U . .
F18 F 0.4654(3) 0.7032(8) 0.3809(4) 0.0392(19) Uani 1 1 d U . .
F25 F 0.3435(4) 0.9086(8) 0.0686(4) 0.0413(19) Uani 1 1 d U . .
F26 F 0.3053(3) 0.7457(8) 0.0494(4) 0.0422(19) Uani 1 1 d U . .
F27 F 0.3467(3) 0.7827(8) 0.1387(4) 0.0413(19) Uani 1 1 d U . .
F28 F 0.3672(4) 0.6455(8) 0.0901(4) 0.043(2) Uani 1 1 d U . .
F29 F 0.4063(4) 0.8062(9) 0.1110(4) 0.048(2) Uani 1 1 d U . .
F30 F 0.3636(3) 0.7691(8) 0.0165(4) 0.0378(18) Uani 1 1 d U . .
N1A N 1.1802(4) 0.3776(10) 0.3496(5) 0.0165(13) Uani 1 1 d U . .
N2A N 1.1380(4) 0.2351(10) 0.2644(5) 0.0154(13) Uani 1 1 d U . .
N3A N 1.0721(4) 0.0892(9) 0.2771(5) 0.0130(13) Uani 1 1 d U . .
N4A N 1.0122(4) 0.1580(9) 0.3239(5) 0.0134(12) Uani 1 1 d U . .
N1B N 0.8327(4) 0.0738(10) 0.1142(5) 0.0192(15) Uani 1 1 d U . .
N2B N 0.8874(4) 0.2267(10) 0.0954(5) 0.0149(14) Uani 1 1 d U . .
N3B N 0.9293(4) 0.3957(9) 0.1759(5) 0.0133(15) Uani 1 1 d U . .
N4B N 0.9600(4) 0.3499(9) 0.2846(5) 0.0130(13) Uani 1 1 d U . .
N1C N 0.3218(5) 0.0782(11) 0.2611(5) 0.0266(14) Uani 1 1 d U . .
N2C N 0.3846(4) 0.2185(10) 0.3178(5) 0.0232(13) Uani 1 1 d U . .
N3C N 0.4282(4) 0.3893(10) 0.2694(5) 0.0225(14) Uani 1 1 d U . .
N4C N 0.4580(4) 0.3402(10) 0.1844(5) 0.0232(13) Uani 1 1 d U . .
N1D N 0.6882(5) 0.3763(11) 0.2857(5) 0.0278(16) Uani 1 1 d U . .
N2D N 0.6467(4) 0.2369(11) 0.3373(5) 0.0240(15) Uani 1 1 d U . .
N3D N 0.5774(4) 0.0887(11) 0.2754(5) 0.0238(16) Uani 1 1 d U . .
N4D N 0.5122(4) 0.1521(10) 0.1868(5) 0.0229(14) Uani 1 1 d U . .
O1S O 0.4539(7) 0.7356(19) 0.0680(9) 0.113(5) Uani 1 1 d U . .
P1 P 0.14813(15) 0.7995(3) 0.17732(18) 0.0241(9) Uani 1 1 d U . .
P2 P 0.05518(15) 0.7015(3) 0.47177(17) 0.0222(9) Uani 1 1 d U . .
P3 P 0.44187(16) 0.7007(4) 0.42827(19) 0.0284(10) Uani 1 1 d U . .
P5 P 0.35609(17) 0.7763(4) 0.0793(2) 0.0356(11) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C1A C2A C3A 112.7(13) . . ?
C1A C2A H2A1 109.1 . . ?
C3A C2A H2A1 109.1 . . ?
C1A C2A H2A2 109.1 . . ?
C3A C2A H2A2 109.1 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4A C3A C2A 110.6(12) . . ?
C4A C3A H3A1 109.5 . . ?
C2A C3A H3A1 109.5 . . ?
C4A C3A H3A2 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 108.1 . . ?
C5A C4A C3A 116.1(12) . . ?
C5A C4A H4A1 108.3 . . ?
C3A C4A H4A1 108.3 . . ?
C5A C4A H4A2 108.3 . . ?
C3A C4A H4A2 108.3 . . ?
H4A1 C4A H4A2 107.4 . . ?
N1A C5A C6A 120.4(13) . . ?
N1A C5A C4A 117.2(13) . . ?
C6A C5A C4A 122.4(13) . . ?
C7A C6A C5A 119.7(14) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C6A C7A C8A 121.4(14) . . ?
C6A C7A H7A 119.3 . . ?
C8A C7A H7A 119.3 . . ?
C7A C8A C9A 115.9(13) . . ?
C7A C8A H8A 122.1 . . ?
C9A C8A H8A 122.1 . . ?
N1A C9A C8A 123.4(13) . . ?
N1A C9A C10A 115.8(12) . . ?
C8A C9A C10A 120.8(13) . . ?
N2A C10A C11A 119.7(13) . . ?
N2A C10A C9A 116.9(12) . . ?
C11A C10A C9A 123.4(13) . . ?
C12A C11A C10A 118.4(13) . . ?
C12A C11A H11A 120.8 . . ?
C10A C11A H11A 120.8 . . ?
C11A C12A C13A 122.2(13) . . ?
C11A C12A H12A 118.9 . . ?
C13A C12A H12A 118.9 . . ?
C14A C13A C12A 117.8(13) . . ?
C14A C13A H13A 121.1 . . ?
C12A C13A H13A 121.1 . . ?
N2A C14A C13A 120.5(13) . . ?
N2A C14A C15A 118.2(12) . . ?
C13A C14A C15A 121.4(13) . . ?
N3A C15A C14A 112.0(11) . . ?
N3A C15A H15A 109.2 . . ?
C14A C15A H15A 109.2 . . ?
N3A C15A H15B 109.2 . . ?
C14A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
N3A C16A C18A 116.3(12) . . ?
N3A C16A C17A 123.7(12) . . ?
C18A C16A C17A 119.9(12) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N4A C18A C19A 122.7(13) . . ?
N4A C18A C16A 115.2(12) . . ?
C19A C18A C16A 122.1(12) . . ?
C18A C19A C20A 118.4(13) . . ?
C18A C19A H19A 120.8 . . ?
C20A C19A H19A 120.8 . . ?
C21A C20A C19A 118.5(13) . . ?
C21A C20A H20A 120.8 . . ?
C19A C20A H20A 120.8 . . ?
C20A C21A C22A 119.3(13) . . ?
C20A C21A H21A 120.3 . . ?
C22A C21A H21A 120.3 . . ?
N4A C22A C21A 122.0(13) . . ?
N4A C22A C22B 117.2(12) . . ?
C21A C22A C22B 120.7(13) . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C3B C2B C1B 115.5(15) . . ?
C3B C2B H2B1 108.4 . . ?
C1B C2B H2B1 108.4 . . ?
C3B C2B H2B2 108.4 . . ?
C1B C2B H2B2 108.4 . . ?
H2B1 C2B H2B2 107.5 . . ?
C2B C3B C4B 116.0(14) . . ?
C2B C3B H3B1 108.3 . . ?
C4B C3B H3B1 108.3 . . ?
C2B C3B H3B2 108.3 . . ?
C4B C3B H3B2 108.3 . . ?
H3B1 C3B H3B2 107.4 . . ?
C5B C4B C3B 112.0(12) . . ?
C5B C4B H4B1 109.2 . . ?
C3B C4B H4B1 109.2 . . ?
C5B C4B H4B2 109.2 . . ?
C3B C4B H4B2 109.2 . . ?
H4B1 C4B H4B2 107.9 . . ?
N1B C5B C6B 120.1(14) . . ?
N1B C5B C4B 119.1(13) . . ?
C6B C5B C4B 120.6(14) . . ?
C7B C6B C5B 120.2(14) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C8B C7B C6B 118.6(14) . . ?
C8B C7B H7B 120.7 . . ?
C6B C7B H7B 120.7 . . ?
C7B C8B C9B 118.9(14) . . ?
C7B C8B H8B 120.6 . . ?
C9B C8B H8B 120.6 . . ?
N1B C9B C8B 123.0(13) . . ?
N1B C9B C10B 114.5(13) . . ?
C8B C9B C10B 122.4(13) . . ?
N2B C10B C11B 123.9(13) . . ?
N2B C10B C9B 115.2(12) . . ?
C11B C10B C9B 120.9(13) . . ?
C12B C11B C10B 115.9(13) . . ?
C12B C11B H11B 122.1 . . ?
C10B C11B H11B 122.1 . . ?
C11B C12B C13B 122.3(13) . . ?
C11B C12B H12B 118.8 . . ?
C13B C12B H12B 118.8 . . ?
C12B C13B C14B 118.2(13) . . ?
C12B C13B H13B 120.9 . . ?
C14B C13B H13B 120.9 . . ?
N2B C14B C13B 121.8(13) . . ?
N2B C14B C15B 118.8(12) . . ?
C13B C14B C15B 119.2(12) . . ?
N3B C15B C14B 113.5(11) . . ?
N3B C15B H15C 108.9 . . ?
C14B C15B H15C 108.9 . . ?
N3B C15B H15D 108.9 . . ?
C14B C15B H15D 108.9 . . ?
H15C C15B H15D 107.7 . . ?
N3B C16B C18B 116.8(12) . . ?
N3B C16B C17B 122.7(12) . . ?
C18B C16B C17B 120.5(12) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N4B C18B C19B 120.4(12) . . ?
N4B C18B C16B 115.2(12) . . ?
C19B C18B C16B 124.3(13) . . ?
C20B C19B C18B 121.1(13) . . ?
C20B C19B H19B 119.4 . . ?
C18B C19B H19B 119.4 . . ?
C19B C20B C21B 118.7(13) . . ?
C19B C20B H20B 120.7 . . ?
C21B C20B H20B 120.7 . . ?
C22B C21B C20B 118.8(13) . . ?
C22B C21B H21B 120.6 . . ?
C20B C21B H21B 120.6 . . ?
N4B C22B C21B 121.6(13) . . ?
N4B C22B C22A 117.4(12) . . ?
C21B C22B C22A 121.0(12) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C3C C2C C1C 114.5(16) . . ?
C3C C2C H2C1 108.6 . . ?
C1C C2C H2C1 108.6 . . ?
C3C C2C H2C2 108.6 . . ?
C1C C2C H2C2 108.6 . . ?
H2C1 C2C H2C2 107.6 . . ?
C2C C3C C4C 110.7(15) . . ?
C2C C3C H3C1 109.5 . . ?
C4C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
C4C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 108.1 . . ?
C5C C4C C3C 112.6(14) . . ?
C5C C4C H4C1 109.1 . . ?
C3C C4C H4C1 109.1 . . ?
C5C C4C H4C2 109.1 . . ?
C3C C4C H4C2 109.1 . . ?
H4C1 C4C H4C2 107.8 . . ?
C6C C5C N1C 122.1(16) . . ?
C6C C5C C4C 122.0(16) . . ?
N1C C5C C4C 115.8(14) . . ?
C5C C6C C7C 121.8(16) . . ?
C5C C6C H6C 119.1 . . ?
C7C C6C H6C 119.1 . . ?
C8C C7C C6C 116.9(15) . . ?
C8C C7C H7C 121.6 . . ?
C6C C7C H7C 121.6 . . ?
C7C C8C C9C 118.8(16) . . ?
C7C C8C H8C 120.6 . . ?
C9C C8C H8C 120.6 . . ?
N1C C9C C8C 123.4(15) . . ?
N1C C9C C10C 114.4(13) . . ?
C8C C9C C10C 122.1(15) . . ?
N2C C10C C11C 121.3(14) . . ?
N2C C10C C9C 115.4(13) . . ?
C11C C10C C9C 123.1(14) . . ?
C12C C11C C10C 118.9(14) . . ?
C12C C11C H11C 120.6 . . ?
C10C C11C H11C 120.6 . . ?
C11C C12C C13C 119.5(15) . . ?
C11C C12C H12C 120.3 . . ?
C13C C12C H12C 120.3 . . ?
C14C C13C C12C 120.2(15) . . ?
C14C C13C H13C 119.9 . . ?
C12C C13C H13C 119.9 . . ?
C13C C14C N2C 122.1(14) . . ?
C13C C14C C15C 122.6(14) . . ?
N2C C14C C15C 115.0(13) . . ?
N3C C15C C14C 112.5(12) . . ?
N3C C15C H15E 109.1 . . ?
C14C C15C H15E 109.1 . . ?
N3C C15C H15F 109.1 . . ?
C14C C15C H15F 109.1 . . ?
H15E C15C H15F 107.8 . . ?
N3C C16C C18C 114.6(13) . . ?
N3C C16C C17C 126.4(14) . . ?
C18C C16C C17C 118.9(13) . . ?
C16C C17C H17G 109.5 . . ?
C16C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C16C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
N4C C18C C19C 122.0(14) . . ?
N4C C18C C16C 116.2(13) . . ?
C19C C18C C16C 121.8(14) . . ?
C20C C19C C18C 118.5(15) . . ?
C20C C19C H19C 120.7 . . ?
C18C C19C H19C 120.7 . . ?
C19C C20C C21C 119.4(15) . . ?
C19C C20C H20C 120.3 . . ?
C21C C20C H20C 120.3 . . ?
C22C C21C C20C 118.4(15) . . ?
C22C C21C H21C 120.8 . . ?
C20C C21C H21C 120.8 . . ?
N4C C22C C21C 123.6(14) . . ?
N4C C22C C22D 115.1(13) . . ?
C21C C22C C22D 121.2(14) . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3D C2D C1D 112.7(13) . . ?
C3D C2D H2D1 109.1 . . ?
C1D C2D H2D1 109.1 . . ?
C3D C2D H2D2 109.1 . . ?
C1D C2D H2D2 109.1 . . ?
H2D1 C2D H2D2 107.8 . . ?
C4D C3D C2D 110.3(14) . . ?
C4D C3D H3D1 109.6 . . ?
C2D C3D H3D1 109.6 . . ?
C4D C3D H3D2 109.6 . . ?
C2D C3D H3D2 109.6 . . ?
H3D1 C3D H3D2 108.1 . . ?
C3D C4D C5D 115.4(14) . . ?
C3D C4D H4D1 108.4 . . ?
C5D C4D H4D1 108.4 . . ?
C3D C4D H4D2 108.4 . . ?
C5D C4D H4D2 108.4 . . ?
H4D1 C4D H4D2 107.5 . . ?
N1D C5D C6D 119.7(15) . . ?
N1D C5D C4D 118.9(14) . . ?
C6D C5D C4D 121.2(15) . . ?
C7D C6D C5D 119.0(16) . . ?
C7D C6D H6D 120.5 . . ?
C5D C6D H6D 120.5 . . ?
C6D C7D C8D 120.4(16) . . ?
C6D C7D H7D 119.8 . . ?
C8D C7D H7D 119.8 . . ?
C9D C8D C7D 116.7(15) . . ?
C9D C8D H8D 121.7 . . ?
C7D C8D H8D 121.7 . . ?
N1D C9D C8D 125.0(15) . . ?
N1D C9D C10D 112.8(14) . . ?
C8D C9D C10D 122.1(15) . . ?
N2D C10D C11D 118.9(14) . . ?
N2D C10D C9D 118.8(13) . . ?
C11D C10D C9D 122.3(14) . . ?
C10D C11D C12D 121.2(15) . . ?
C10D C11D H11D 119.4 . . ?
C12D C11D H11D 119.4 . . ?
C11D C12D C13D 115.0(14) . . ?
C11D C12D H12D 122.5 . . ?
C13D C12D H12D 122.5 . . ?
C14D C13D C12D 121.0(15) . . ?
C14D C13D H13D 119.5 . . ?
C12D C13D H13D 119.5 . . ?
N2D C14D C13D 121.1(15) . . ?
N2D C14D C15D 117.5(13) . . ?
C13D C14D C15D 121.2(14) . . ?
N3D C15D C14D 108.9(12) . . ?
N3D C15D H15G 109.9 . . ?
C14D C15D H15G 109.9 . . ?
N3D C15D H15H 109.9 . . ?
C14D C15D H15H 109.9 . . ?
H15G C15D H15H 108.3 . . ?
N3D C16D C18D 116.5(14) . . ?
N3D C16D C17D 121.7(14) . . ?
C18D C16D C17D 121.8(14) . . ?
C16D C17D H17J 109.5 . . ?
C16D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
C16D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
N4D C18D C19D 121.0(15) . . ?
N4D C18D C16D 115.9(14) . . ?
C19D C18D C16D 123.1(14) . . ?
C18D C19D C20D 118.8(15) . . ?
C18D C19D H19D 120.6 . . ?
C20D C19D H19D 120.6 . . ?
C21D C20D C19D 120.2(15) . . ?
C21D C20D H20D 119.9 . . ?
C19D C20D H20D 119.9 . . ?
C20D C21D C22D 117.1(15) . . ?
C20D C21D H21D 121.5 . . ?
C22D C21D H21D 121.5 . . ?
N4D C22D C21D 122.8(14) . . ?
N4D C22D C22C 116.9(14) . . ?
C21D C22D C22C 120.3(14) . . ?
N2B Cu1A N1B 82.2(5) 2_755 2_755 ?
N2B Cu1A N1A 113.6(5) 2_755 . ?
N1B Cu1A N1A 135.9(5) 2_755 . ?
N2B Cu1A N2A 136.7(5) 2_755 . ?
N1B Cu1A N2A 114.5(5) 2_755 . ?
N1A Cu1A N2A 82.8(5) . . ?
N3A Cu2A N4B 116.9(4) . 2_755 ?
N3A Cu2A N3B 139.1(5) . 2_755 ?
N4B Cu2A N3B 80.5(4) 2_755 2_755 ?
N3A Cu2A N4A 80.7(4) . . ?
N4B Cu2A N4A 139.0(5) 2_755 . ?
N3B Cu2A N4A 111.1(4) 2_755 . ?
N1C Cu1B N2C 83.0(5) . . ?
N1C Cu1B N1D 133.7(6) . 2_655 ?
N2C Cu1B N1D 117.6(5) . 2_655 ?
N1C Cu1B N2D 117.3(5) . 2_655 ?
N2C Cu1B N2D 130.1(5) . 2_655 ?
N1D Cu1B N2D 82.0(5) 2_655 2_655 ?
N3D Cu2B N3C 135.5(5) 2_655 . ?
N3D Cu2B N4C 117.6(5) 2_655 . ?
N3C Cu2B N4C 80.9(5) . . ?
N3D Cu2B N4D 81.8(5) 2_655 2_655 ?
N3C Cu2B N4D 113.0(5) . 2_655 ?
N4C Cu2B N4D 136.8(5) . 2_655 ?
C5A N1A C9A 119.2(12) . . ?
C5A N1A Cu1A 128.1(10) . . ?
C9A N1A Cu1A 110.9(9) . . ?
C14A N2A C10A 121.5(12) . . ?
C14A N2A Cu1A 126.7(10) . . ?
C10A N2A Cu1A 110.2(9) . . ?
C16A N3A C15A 118.1(11) . . ?
C16A N3A Cu2A 114.0(9) . . ?
C15A N3A Cu2A 127.7(9) . . ?
C18A N4A C22A 119.0(12) . . ?
C18A N4A Cu2A 112.1(9) . . ?
C22A N4A Cu2A 126.1(9) . . ?
C9B N1B C5B 119.2(13) . . ?
C9B N1B Cu1A 112.7(10) . 2_755 ?
C5B N1B Cu1A 126.1(10) . 2_755 ?
C14B N2B C10B 117.8(11) . . ?
C14B N2B Cu1A 128.8(9) . 2_755 ?
C10B N2B Cu1A 112.1(9) . 2_755 ?
C16B N3B C15B 119.0(11) . . ?
C16B N3B Cu2A 113.8(9) . 2_755 ?
C15B N3B Cu2A 126.7(9) . 2_755 ?
C18B N4B C22B 119.4(11) . . ?
C18B N4B Cu2A 112.7(9) . 2_755 ?
C22B N4B Cu2A 126.9(9) . 2_755 ?
C9C N1C C5C 116.8(14) . . ?
C9C N1C Cu1B 111.8(11) . . ?
C5C N1C Cu1B 129.4(11) . . ?
C10C N2C C14C 117.8(13) . . ?
C10C N2C Cu1B 111.9(10) . . ?
C14C N2C Cu1B 129.1(10) . . ?
C16C N3C C15C 117.9(13) . . ?
C16C N3C Cu2B 115.8(10) . . ?
C15C N3C Cu2B 126.3(9) . . ?
C22C N4C C18C 117.8(13) . . ?
C22C N4C Cu2B 129.8(10) . . ?
C18C N4C Cu2B 112.4(10) . . ?
C9D N1D C5D 119.2(14) . . ?
C9D N1D Cu1B 115.7(11) . 2_655 ?
C5D N1D Cu1B 124.4(11) . 2_655 ?
C14D N2D C10D 122.3(13) . . ?
C14D N2D Cu1B 128.0(11) . 2_655 ?
C10D N2D Cu1B 109.5(10) . 2_655 ?
C16D N3D C15D 118.0(13) . . ?
C16D N3D Cu2B 113.2(10) . 2_655 ?
C15D N3D Cu2B 128.1(10) . 2_655 ?
C22D N4D C18D 119.6(13) . . ?
C22D N4D Cu2B 126.9(10) . 2_655 ?
C18D N4D Cu2B 111.2(10) . 2_655 ?
F5 P1 F3 89.6(5) . . ?
F5 P1 F4 91.0(6) . . ?
F3 P1 F4 178.9(6) . . ?
F5 P1 F6 89.7(5) . . ?
F3 P1 F6 89.5(5) . . ?
F4 P1 F6 89.6(5) . . ?
F5 P1 F1 179.5(6) . . ?
F3 P1 F1 89.9(5) . . ?
F4 P1 F1 89.4(5) . . ?
F6 P1 F1 90.0(5) . . ?
F5 P1 F2 90.1(5) . . ?
F3 P1 F2 89.5(5) . . ?
F4 P1 F2 91.4(5) . . ?
F6 P1 F2 179.0(6) . . ?
F1 P1 F2 90.3(5) . . ?
F9 P2 F8 91.1(5) . . ?
F9 P2 F10 89.9(5) . . ?
F8 P2 F10 178.9(5) . . ?
F9 P2 F12 90.7(5) . . ?
F8 P2 F12 89.7(5) . . ?
F10 P2 F12 90.9(5) . . ?
F9 P2 F7 89.8(5) . . ?
F8 P2 F7 89.3(5) . . ?
F10 P2 F7 90.1(5) . . ?
F12 P2 F7 178.9(6) . . ?
F9 P2 F11 178.5(5) . . ?
F8 P2 F11 90.1(5) . . ?
F10 P2 F11 88.8(5) . . ?
F12 P2 F11 90.1(5) . . ?
F7 P2 F11 89.5(5) . . ?
F13 P3 F18 89.2(6) . . ?
F13 P3 F16 179.4(6) . . ?
F18 P3 F16 90.8(6) . . ?
F13 P3 F17 90.8(6) . . ?
F18 P3 F17 91.5(6) . . ?
F16 P3 F17 89.8(6) . . ?
F13 P3 F15 89.9(6) . . ?
F18 P3 F15 178.5(6) . . ?
F16 P3 F15 90.0(5) . . ?
F17 P3 F15 89.8(6) . . ?
F13 P3 F14 89.5(6) . . ?
F18 P3 F14 89.1(6) . . ?
F16 P3 F14 89.8(6) . . ?
F17 P3 F14 179.3(6) . . ?
F15 P3 F14 89.6(6) . . ?
F27 P5 F28 89.2(6) . . ?
F27 P5 F29 88.6(6) . . ?
F28 P5 F29 89.7(6) . . ?
F27 P5 F26 89.6(6) . . ?
F28 P5 F26 90.0(6) . . ?
F29 P5 F26 178.1(6) . . ?
F27 P5 F25 89.9(6) . . ?
F28 P5 F25 178.4(7) . . ?
F29 P5 F25 91.7(6) . . ?
F26 P5 F25 88.7(6) . . ?
F27 P5 F30 177.6(6) . . ?
F28 P5 F30 91.0(6) . . ?
F29 P5 F30 93.8(6) . . ?
F26 P5 F30 88.0(5) . . ?
F25 P5 F30 89.7(5) . . ?
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
C1A C2A 1.51(2) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C3A 1.52(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.51(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.50(2) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A N1A 1.336(18) . ?
C5A C6A 1.41(2) . ?
C6A C7A 1.37(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.39(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.41(2) . ?
C8A H8A 0.9500 . ?
C9A N1A 1.371(18) . ?
C9A C10A 1.49(2) . ?
C10A N2A 1.349(18) . ?
C10A C11A 1.405(19) . ?
C11A C12A 1.33(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.38(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.385(19) . ?
C13A H13A 0.9500 . ?
C14A N2A 1.326(18) . ?
C14A C15A 1.497(19) . ?
C15A N3A 1.457(17) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A N3A 1.306(18) . ?
C16A C18A 1.488(19) . ?
C16A C17A 1.510(19) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A N4A 1.340(18) . ?
C18A C19A 1.382(19) . ?
C19A C20A 1.42(2) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.38(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.397(19) . ?
C21A H21A 0.9500 . ?
C22A N4A 1.347(18) . ?
C22A C22B 1.477(19) . ?
C1B C2B 1.52(2) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B C3B 1.52(2) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.54(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.51(2) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B N1B 1.374(19) . ?
C5B C6B 1.41(2) . ?
C6B C7B 1.40(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.38(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.41(2) . ?
C8B H8B 0.9500 . ?
C9B N1B 1.335(19) . ?
C9B C10B 1.49(2) . ?
C10B N2B 1.359(18) . ?
C10B C11B 1.425(19) . ?
C11B C12B 1.37(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.37(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.425(19) . ?
C13B H13B 0.9500 . ?
C14B N2B 1.338(18) . ?
C14B C15B 1.476(19) . ?
C15B N3B 1.462(17) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B N3B 1.309(18) . ?
C16B C18B 1.460(19) . ?
C16B C17B 1.492(19) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B N4B 1.367(18) . ?
C18B C19B 1.400(19) . ?
C19B C20B 1.369(19) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.42(2) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.396(19) . ?
C21B H21B 0.9500 . ?
C22B N4B 1.371(17) . ?
C1C C2C 1.55(3) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C C3C 1.47(2) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.57(2) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C5C 1.52(2) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.35(2) . ?
C5C N1C 1.36(2) . ?
C6C C7C 1.40(2) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.38(2) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.39(2) . ?
C8C H8C 0.9500 . ?
C9C N1C 1.35(2) . ?
C9C C10C 1.50(2) . ?
C10C N2C 1.361(19) . ?
C10C C11C 1.43(2) . ?
C11C C12C 1.37(2) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.39(2) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.36(2) . ?
C13C H13C 0.9500 . ?
C14C N2C 1.38(2) . ?
C14C C15C 1.49(2) . ?
C15C N3C 1.489(19) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C N3C 1.294(19) . ?
C16C C18C 1.50(2) . ?
C16C C17C 1.50(2) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C N4C 1.35(2) . ?
C18C C19C 1.42(2) . ?
C19C C20C 1.36(2) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.41(2) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.37(2) . ?
C21C H21C 0.9500 . ?
C22C N4C 1.342(19) . ?
C22C C22D 1.48(2) . ?
C1D C2D 1.56(2) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.53(2) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.48(2) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.53(2) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D N1D 1.39(2) . ?
C5D C6D 1.40(2) . ?
C6D C7D 1.39(2) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.39(2) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.38(2) . ?
C8D H8D 0.9500 . ?
C9D N1D 1.31(2) . ?
C9D C10D 1.50(2) . ?
C10D N2D 1.37(2) . ?
C10D C11D 1.39(2) . ?
C11D C12D 1.40(2) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.45(2) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.35(2) . ?
C13D H13D 0.9500 . ?
C14D N2D 1.309(19) . ?
C14D C15D 1.52(2) . ?
C15D N3D 1.48(2) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D N3D 1.34(2) . ?
C16D C18D 1.44(2) . ?
C16D C17D 1.52(2) . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C18D N4D 1.37(2) . ?
C18D C19D 1.40(2) . ?
C19D C20D 1.41(2) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.40(2) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.42(2) . ?
C21D H21D 0.9500 . ?
C22D N4D 1.34(2) . ?
Cu1A N2B 2.021(11) 2_755 ?
Cu1A N1B 2.030(12) 2_755 ?
Cu1A N1A 2.044(12) . ?
Cu1A N2A 2.087(11) . ?
Cu2A N3A 2.040(11) . ?
Cu2A N4B 2.040(11) 2_755 ?
Cu2A N3B 2.052(11) 2_755 ?
Cu2A N4A 2.062(11) . ?
Cu1B N1C 2.011(13) . ?
Cu1B N2C 2.015(13) . ?
Cu1B N1D 2.030(13) 2_655 ?
Cu1B N2D 2.058(12) 2_655 ?
Cu2B N3D 2.004(13) 2_655 ?
Cu2B N3C 2.030(13) . ?
Cu2B N4C 2.035(12) . ?
Cu2B N4D 2.042(13) 2_655 ?
F1 P1 1.607(10) . ?
F2 P1 1.609(10) . ?
F3 P1 1.601(10) . ?
F4 P1 1.603(10) . ?
F5 P1 1.597(11) . ?
F6 P1 1.605(9) . ?
F7 P2 1.609(9) . ?
F8 P2 1.603(10) . ?
F9 P2 1.596(10) . ?
F10 P2 1.603(10) . ?
F11 P2 1.623(9) . ?
F12 P2 1.604(10) . ?
F13 P3 1.574(11) . ?
F14 P3 1.611(10) . ?
F15 P3 1.608(10) . ?
F16 P3 1.597(11) . ?
F17 P3 1.599(10) . ?
F18 P3 1.580(11) . ?
F25 P5 1.626(11) . ?
F26 P5 1.612(11) . ?
F27 P5 1.597(11) . ?
F28 P5 1.601(11) . ?
F29 P5 1.603(12) . ?
F30 P5 1.656(10) . ?
N1B Cu1A 2.030(12) 2_755 ?
N2B Cu1A 2.021(11) 2_755 ?
N3B Cu2A 2.052(11) 2_755 ?
N4B Cu2A 2.040(11) 2_755 ?
N1D Cu1B 2.030(13) 2_655 ?
N2D Cu1B 2.058(12) 2_655 ?
N3D Cu2B 2.004(13) 2_655 ?
N4D Cu2B 2.042(13) 2_655 ?
