#------------------------------------------------------------------------------
#$Date: 2023-03-03 10:28:17 +0200 (Fri, 03 Mar 2023) $
#$Revision: 281275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712503.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_7712503
loop_
_publ_author_name
'Hamaguchi, Tomohiko'
'Ishikawa, Ryuta'
'Mishima, Akio'
'Hayami, Shinya'
'Ohba, Masaaki'
'Satoh, Minoru'
'Kawata, Satoshi'
_publ_section_title
;
 Structure and modified property of an inclusion complex of self-dimerised
 Cu(II) complex in γ-cyclodextrines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00176H
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety
;
2(C12 H13 Cu N2 O2 1+), 35(H2 O), 2(F6 P 1-), 2(C48 H80 O40)
;
_chemical_formula_sum            'C120 H256 Cu2 F12 N4 O119 P2'
_chemical_formula_weight         4076.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1464(4)
_cell_length_b                   28.9479(7)
_cell_length_c                   16.4270(4)
_cell_measurement_reflns_used    46679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9130
_cell_measurement_theta_min      2.2410
_cell_volume                     8629.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
;
Yadokari-XG (Wakita, Nemoto et al., 2009) and
 Mercury. (Cambridge Crystallographic Data Centre, 2001)
;
_computing_publication_material
;
Yadokari-XG (Wakita, Nemoto et al., 2009) and
 publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku Saturn 724 CCD area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            120168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile and water'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 5414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         15319
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1553P)²+13.2745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2340
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13440
_reflns_number_total             15319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00176h3.cif
_cod_data_source_block           Cu2gCD
_cod_database_code               7712503
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.969
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40675(6) 0.52810(4) 0.49023(7) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.4517(4) 0.5840(2) 0.5336(4) 0.0553(16) Uani 1 1 d . . . . .
H1 H 0.499400 0.574100 0.491500 0.050 Uiso 1 1 d . . . . .
O2 O 0.3595(4) 0.4752(3) 0.4473(5) 0.0665(19) Uani 1 1 d . . . . .
N1 N 0.3989(4) 0.5115(3) 0.6078(6) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.4505(5) 0.5865(3) 0.6211(6) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.418361 0.612384 0.638066 0.062 Uiso 1 1 calc R U . . .
H1B H 0.500908 0.593032 0.641097 0.062 Uiso 1 1 calc R U . . .
N2 N 0.4274(4) 0.5435(2) 0.3767(6) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.4238(5) 0.5437(3) 0.6588(6) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.4250(5) 0.5378(3) 0.7448(7) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.442214 0.561133 0.780859 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3997(5) 0.4964(4) 0.7713(7) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.400108 0.490379 0.828141 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3736(5) 0.4628(3) 0.7206(7) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.355476 0.434567 0.742047 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3741(5) 0.4707(3) 0.6370(6) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.356969 0.447515 0.600712 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3580(8) 0.4737(5) 0.3605(7) 0.077(4) Uani 1 1 d . . . . .
H7 H 0.306148 0.474144 0.341692 0.093 Uiso 1 1 calc R U . . .
H7A H 0.380580 0.444453 0.341692 0.093 Uiso 1 1 calc R U . . .
C8 C 0.3979(5) 0.5130(4) 0.3239(7) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.4055(6) 0.5179(4) 0.2379(7) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.382516 0.496387 0.202340 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4443(7) 0.5523(4) 0.2077(7) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.450304 0.554983 0.150434 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4767(7) 0.5849(4) 0.2592(7) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.505503 0.609636 0.238395 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4648(7) 0.5795(3) 0.3434(7) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.484141 0.602315 0.378951 0.074 Uiso 1 1 calc R U . . .
O3 O 0.5877(5) 0.6114(2) 0.4921(4) 0.0663(19) Uani 1 1 d . . . . .
O4B O 0.2789(15) 0.5777(8) 0.4940(12) 0.080(9) Uani 0.40(3) 1 d . . P A 2
O4A O 0.2201(6) 0.5928(4) 0.4995(6) 0.047(4) Uani 0.60(3) 1 d . . P A 1
P1 P 0.4302(2) 0.40556(10) -0.0189(3) 0.0841(11) Uani 1 1 d . . . . .
F1 F 0.4739(9) 0.4511(4) -0.0229(13) 0.212(8) Uani 1 1 d . . . . .
F2 F 0.4537(8) 0.3939(4) -0.1076(8) 0.144(4) Uani 1 1 d . . . . .
F3 F 0.3634(7) 0.4358(4) -0.0528(7) 0.135(4) Uani 1 1 d . . . . .
F4 F 0.4054(11) 0.4181(4) 0.0697(8) 0.166(6) Uani 1 1 d . . . . .
F5 F 0.4933(8) 0.3766(5) 0.0144(14) 0.222(10) Uani 1 1 d . . . . .
F6 F 0.3747(5) 0.3636(3) -0.0142(5) 0.091(2) Uani 1 1 d . . . . .
O5 O 0.1978(3) 0.5577(2) 0.7430(3) 0.0441(14) Uani 1 1 d . . . . .
C13 C 0.1686(5) 0.5985(3) 0.7760(6) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.117670 0.591990 0.796148 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1643(5) 0.6342(3) 0.7097(6) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.135412 0.661124 0.730598 0.059 Uiso 1 1 calc R U . . .
O6 O 0.1283(4) 0.6167(3) 0.6389(5) 0.0639(19) Uani 1 1 d . . . . .
H6A H 0.085112 0.627023 0.636852 0.096 Uiso 1 1 calc R U . . .
O7 O 0.2296(4) 0.6897(2) 0.6321(4) 0.0581(18) Uani 1 1 d . . . . .
H7B H 0.270134 0.698030 0.612203 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2410(5) 0.6513(3) 0.6851(5) 0.0407(18) Uani 1 1 d . . . . .
H15 H 0.267984 0.626265 0.655582 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2841(4) 0.6656(3) 0.7602(5) 0.0394(18) Uani 1 1 d . . . . .
H16 H 0.260049 0.692917 0.786228 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2869(5) 0.6258(4) 0.8202(5) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.313082 0.598626 0.796074 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3234(9) 0.6408(6) 0.8991(7) 0.093(4) Uani 1 1 d . . . . .
H18 H 0.288503 0.656949 0.935762 0.112 Uiso 0.5 1 calc R U P B 1
H18A H 0.366953 0.660664 0.889298 0.112 Uiso 0.5 1 calc R U P B 1
H18B H 0.377527 0.642545 0.892315 0.112 Uiso 0.5 1 calc R U P C 2
H18C H 0.312112 0.618716 0.943352 0.112 Uiso 0.5 1 calc R U P C 2
O8A O 0.3475(9) 0.5876(7) 0.9355(9) 0.079(5) Uani 0.5 1 d . . P D 1
H8A H 0.348351 0.588305 0.986653 0.118 Uiso 0.5 1 calc R U P D 1
O8B O 0.2859(15) 0.6976(10) 0.9228(12) 0.137(12) Uani 0.5 1 d . . P D 2
H8B H 0.285036 0.701237 0.973495 0.205 Uiso 0.5 1 calc R U P D 2
O9 O 0.2116(4) 0.6138(3) 0.8416(3) 0.0558(17) Uani 1 1 d . . . . .
O10 O 0.3573(3) 0.67740(17) 0.7349(3) 0.0346(11) Uani 1 1 d . . . . .
C19 C 0.3793(5) 0.7240(3) 0.7434(5) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.334302 0.742947 0.754664 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4121(5) 0.7404(3) 0.6648(6) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.422790 0.774168 0.669431 0.056 Uiso 1 1 calc R U . . .
O11 O 0.3586(4) 0.7335(2) 0.6013(4) 0.0518(16) Uani 1 1 d . . . . .
H11A H 0.370874 0.748821 0.560018 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4832(4) 0.7152(3) 0.6481(4) 0.0329(16) Uani 1 1 d . . . . .
H21 H 0.472722 0.681486 0.641126 0.040 Uiso 1 1 calc R U . . .
O12 O 0.5134(3) 0.7327(2) 0.5758(4) 0.0485(15) Uani 1 1 d . . . . .
H12A H 0.549297 0.716197 0.561606 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5351(5) 0.7218(3) 0.7201(5) 0.0416(19) Uani 1 1 d . . . . .
H22 H 0.549618 0.755101 0.723148 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4983(6) 0.7082(3) 0.7995(5) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.491740 0.673939 0.800601 0.056 Uiso 1 1 calc R U . . .
C24 C 0.5426(9) 0.7231(4) 0.8748(7) 0.076(4) Uani 1 1 d . . . . .
H24 H 0.515004 0.715061 0.924873 0.091 Uiso 1 1 calc R U . . .
H24A H 0.590316 0.706481 0.876027 0.091 Uiso 1 1 calc R U . . .
O13 O 0.5553(13) 0.7717(3) 0.8721(9) 0.183(9) Uani 1 1 d . . . . .
H13A H 0.520138 0.784664 0.847922 0.274 Uiso 1 1 calc R U . . .
O14 O 0.4284(4) 0.7296(2) 0.8094(4) 0.0557(17) Uani 1 1 d . . . . .
O15 O 0.5987(3) 0.69492(17) 0.7070(3) 0.0395(13) Uani 1 1 d . . . . .
C25 C 0.6673(5) 0.7185(3) 0.7027(5) 0.0395(19) Uani 1 1 d . . . . .
H25 H 0.657353 0.752442 0.698588 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7088(5) 0.7036(3) 0.6281(5) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.754631 0.722648 0.623932 0.053 Uiso 1 1 calc R U . . .
O16 O 0.6669(4) 0.7096(2) 0.5545(3) 0.0504(17) Uani 1 1 d . . . . .
H16A H 0.624708 0.698248 0.560664 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7311(5) 0.6531(3) 0.6333(4) 0.0415(19) Uani 1 1 d . . . . .
H27 H 0.686139 0.633086 0.631190 0.050 Uiso 1 1 calc R U . . .
O17 O 0.7779(4) 0.6425(2) 0.5668(3) 0.0449(14) Uani 1 1 d . . . . .
H17A H 0.787731 0.614143 0.567036 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7720(5) 0.6449(3) 0.7131(4) 0.0377(17) Uani 1 1 d . . . . .
H28 H 0.820622 0.661171 0.710751 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7296(4) 0.6625(3) 0.7853(4) 0.0329(16) Uani 1 1 d . . . . .
H29 H 0.683353 0.643980 0.791520 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7732(4) 0.6604(3) 0.8640(4) 0.0343(16) Uani 1 1 d . . . . .
H30 H 0.744478 0.675362 0.907974 0.041 Uiso 1 1 calc R U . . .
H30A H 0.780958 0.627692 0.879392 0.041 Uiso 1 1 calc R U . . .
O18 O 0.8430(3) 0.6828(2) 0.8568(3) 0.0373(12) Uani 1 1 d . . . . .
H18D H 0.875697 0.663049 0.846724 0.056 Uiso 1 1 calc R U . . .
O19 O 0.7106(3) 0.71042(18) 0.7733(3) 0.0366(12) Uani 1 1 d . . . . .
O20 O 0.7847(3) 0.59644(19) 0.7185(3) 0.0364(12) Uani 1 1 d . . . . .
C31 C 0.8564(5) 0.5817(4) 0.7416(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.888353 0.609506 0.748894 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8884(5) 0.5524(4) 0.6751(6) 0.060(3) Uani 1 1 d . . . . .
H32 H 0.940974 0.545863 0.689193 0.072 Uiso 1 1 calc R U . . .
O21 O 0.8874(4) 0.5775(3) 0.6006(4) 0.0645(19) Uani 1 1 d . . . . .
H21A H 0.910959 0.562829 0.565017 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1513(6) 0.4932(4) 0.6687(5) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.202623 0.487758 0.648658 0.062 Uiso 1 1 calc R U . . .
O22 O 0.1126(6) 0.5202(4) 0.6112(5) 0.099(4) Uani 1 1 d . . . . .
H22A H 0.140586 0.540897 0.592826 0.149 Uiso 1 1 calc R U . . .
C34 C 0.1546(4) 0.5176(3) 0.7501(4) 0.0424(19) Uani 1 1 d . . . . .
H34 H 0.103667 0.526050 0.768020 0.051 Uiso 1 1 calc R U . . .
C35 C 0.8102(5) 0.5160(3) 0.8128(4) 0.0390(18) Uani 1 1 d . . . . .
H35 H 0.758753 0.523660 0.795694 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8093(5) 0.4955(4) 0.8977(4) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.788467 0.518272 0.936251 0.056 Uiso 1 1 calc R U . . .
H36A H 0.777238 0.467816 0.898187 0.056 Uiso 1 1 calc R U . . .
O23 O 0.8811(4) 0.4830(3) 0.9232(4) 0.0566(17) Uani 1 1 d . . . . .
H23A H 0.910902 0.504040 0.910670 0.085 Uiso 1 1 calc R U . . .
O24 O 0.8532(3) 0.5574(2) 0.8163(3) 0.0456(14) Uani 1 1 d . . . . .
O25 O 0.5453(3) 0.69851(17) 0.2363(4) 0.0397(12) Uani 1 1 d . . . . .
C37 C 0.5031(6) 0.7386(3) 0.2256(6) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.536798 0.765782 0.219587 0.060 Uiso 1 1 calc R U . . .
C38 C 0.4532(6) 0.7459(3) 0.3012(6) 0.054(2) Uani 1 1 d . . . . .
H38 H 0.423785 0.774628 0.292019 0.064 Uiso 1 1 calc R U . . .
O26 O 0.4950(5) 0.7524(2) 0.3712(4) 0.0606(19) Uani 1 1 d . . . . .
H26A H 0.513303 0.727073 0.385767 0.091 Uiso 1 1 calc R U . . .
C39 C 0.3998(5) 0.7059(3) 0.3073(5) 0.0412(18) Uani 1 1 d . . . . .
H39 H 0.427877 0.676872 0.318178 0.049 Uiso 1 1 calc R U . . .
O27 O 0.3500(4) 0.7140(2) 0.3727(3) 0.0465(14) Uani 1 1 d . . . . .
H27A H 0.359576 0.695848 0.411152 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3568(5) 0.7006(3) 0.2276(5) 0.0399(18) Uani 1 1 d . . . . .
H40 H 0.324936 0.728366 0.218692 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4102(5) 0.6951(3) 0.1560(5) 0.047(2) Uani 1 1 d . . . . .
H41 H 0.439601 0.666182 0.163451 0.057 Uiso 1 1 calc R U . . .
C42 C 0.3719(6) 0.6937(3) 0.0746(6) 0.059(3) Uani 1 1 d . . . . .
H42 H 0.409337 0.692213 0.030788 0.070 Uiso 1 1 calc R U . . .
H42A H 0.341247 0.665512 0.071173 0.070 Uiso 1 1 calc R U . . .
O28 O 0.3265(4) 0.7334(3) 0.0624(4) 0.0571(17) Uani 1 1 d . . . . .
H28A H 0.292761 0.726919 0.029258 0.086 Uiso 1 1 calc R U . . .
O29 O 0.4591(4) 0.73425(19) 0.1537(4) 0.0484(15) Uani 1 1 d . . . . .
O30 O 0.3117(3) 0.66007(18) 0.2347(3) 0.0372(12) Uani 1 1 d . . . . .
C43 C 0.2366(5) 0.6656(3) 0.2148(5) 0.0434(19) Uani 1 1 d . . . . .
H43 H 0.226597 0.699086 0.204982 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1900(5) 0.6494(3) 0.2860(5) 0.045(2) Uani 1 1 d . . . . .
H44 H 0.137359 0.656910 0.273670 0.054 Uiso 1 1 calc R U . . .
O31 O 0.2108(4) 0.6744(2) 0.3556(4) 0.0508(15) Uani 1 1 d . . . . .
H31A H 0.248318 0.662251 0.376527 0.076 Uiso 1 1 calc R U . . .
C45 C 0.1959(5) 0.5981(4) 0.2973(5) 0.047(2) Uani 1 1 d . . . . .
H45 H 0.247386 0.589769 0.313201 0.057 Uiso 1 1 calc R U . . .
O32 O 0.1455(4) 0.5848(3) 0.3608(4) 0.0603(19) Uani 1 1 d . . . . .
H32A H 0.159288 0.559609 0.381181 0.091 Uiso 1 1 calc R U . . .
C46 C 0.1756(4) 0.5739(3) 0.2179(5) 0.0382(17) Uani 1 1 d . . . . .
H46 H 0.123324 0.581476 0.203977 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2253(5) 0.5910(3) 0.1499(5) 0.0414(18) Uani 1 1 d . . . . .
H47 H 0.277390 0.583662 0.165069 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2115(5) 0.5719(4) 0.0687(6) 0.053(2) Uani 1 1 d . . . . .
H48 H 0.247668 0.584782 0.029785 0.063 Uiso 1 1 calc R U . . .
H48A H 0.217987 0.537973 0.070185 0.063 Uiso 1 1 calc R U . . .
O33 O 0.1368(4) 0.5828(3) 0.0411(4) 0.0586(18) Uani 1 1 d . . . . .
H33A H 0.131792 0.611622 0.037892 0.088 Uiso 1 1 calc R U . . .
O34 O 0.2187(4) 0.6405(2) 0.1433(3) 0.0495(15) Uani 1 1 d . . . . .
O35 O 0.1823(3) 0.5251(2) 0.2287(3) 0.0390(12) Uani 1 1 d . . . . .
C49 C 0.1216(4) 0.4967(3) 0.2034(5) 0.0423(18) Uani 1 1 d . . . . .
H49 H 0.079941 0.516987 0.185583 0.051 Uiso 1 1 calc R U . . .
C50 C 0.0974(5) 0.4684(4) 0.2754(5) 0.050(2) Uani 1 1 d . . . . .
H50 H 0.053769 0.449411 0.258874 0.060 Uiso 1 1 calc R U . . .
O36 O 0.0753(4) 0.4989(3) 0.3402(4) 0.0593(17) Uani 1 1 d . . . . .
H36B H 0.096989 0.491333 0.383398 0.089 Uiso 1 1 calc R U . . .
C51 C 0.1588(5) 0.4359(4) 0.3013(5) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.202327 0.454912 0.317838 0.058 Uiso 1 1 calc R U . . .
O37 O 0.1359(4) 0.4095(3) 0.3691(4) 0.0599(18) Uani 1 1 d . . . . .
H37A H 0.144950 0.381421 0.360545 0.090 Uiso 1 1 calc R U . . .
C52 C 0.1808(4) 0.4063(3) 0.2279(5) 0.0387(17) Uani 1 1 d . . . . .
H52 H 0.139484 0.385104 0.212778 0.046 Uiso 1 1 calc R U . . .
C53 C 0.2011(5) 0.4368(3) 0.1556(5) 0.0416(18) Uani 1 1 d . . . . .
H53 H 0.246820 0.454617 0.168923 0.050 Uiso 1 1 calc R U . . .
C54 C 0.2140(8) 0.4088(4) 0.0786(6) 0.065(3) Uani 1 1 d . . . . .
H54 H 0.229395 0.429676 0.033956 0.078 Uiso 1 1 calc R U . . .
H54A H 0.254216 0.386308 0.088018 0.078 Uiso 1 1 calc R U . . .
O38 O 0.1482(8) 0.3845(3) 0.0550(5) 0.104(4) Uani 1 1 d . . . . .
H38A H 0.152396 0.356445 0.066988 0.155 Uiso 1 1 calc R U . . .
O39 O 0.1432(3) 0.4683(2) 0.1378(3) 0.0438(13) Uani 1 1 d . . . . .
O40 O 0.2451(3) 0.37982(19) 0.2490(3) 0.0361(12) Uani 1 1 d . . . . .
C55 C 0.2334(5) 0.3338(3) 0.2690(5) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.179926 0.329099 0.281049 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2782(5) 0.3234(4) 0.3454(5) 0.051(2) Uani 1 1 d . . . . .
H56 H 0.266813 0.291431 0.364472 0.061 Uiso 1 1 calc R U . . .
O41 O 0.2578(4) 0.3555(3) 0.4065(3) 0.063(2) Uani 1 1 d . . . . .
H41A H 0.277990 0.348229 0.450708 0.095 Uiso 1 1 calc R U . . .
C57 C 0.6384(5) 0.6728(3) 0.3265(4) 0.0392(18) Uani 1 1 d . . . . .
H57 H 0.626242 0.640287 0.311051 0.047 Uiso 1 1 calc R U . . .
O42 O 0.5957(4) 0.6860(2) 0.3951(4) 0.0515(16) Uani 1 1 d . . . . .
H42B H 0.585591 0.662471 0.422886 0.077 Uiso 1 1 calc R U . . .
C58 C 0.6205(5) 0.7047(3) 0.2560(5) 0.0377(18) Uani 1 1 d . . . . .
H58 H 0.629522 0.737517 0.272246 0.045 Uiso 1 1 calc R U . . .
C59 C 0.3325(4) 0.3075(3) 0.1823(5) 0.0370(18) Uani 1 1 d . . . . .
H59 H 0.343053 0.340227 0.166800 0.044 Uiso 1 1 calc R U . . .
C60 C 0.3451(5) 0.2775(3) 0.1093(5) 0.0430(19) Uani 1 1 d . . . . .
H60 H 0.309136 0.285568 0.066265 0.052 Uiso 1 1 calc R U . . .
H60A H 0.395219 0.283140 0.087550 0.052 Uiso 1 1 calc R U . . .
O43 O 0.3375(5) 0.2294(2) 0.1299(4) 0.0616(19) Uani 1 1 d . . . . .
H43A H 0.360876 0.213255 0.096064 0.092 Uiso 1 1 calc R U . . .
O44 O 0.2546(3) 0.3039(2) 0.2038(3) 0.0413(13) Uani 1 1 d . . . . .
O45 O 0.2161(5) 0.4930(4) 0.4775(5) 0.078(2) Uani 1 1 d . . . . .
O46 O 0.3539(5) 0.6496(3) 0.4950(6) 0.087(3) Uani 1 1 d . . . . .
O47 O 0.0939(3) 0.4757(2) 0.4840(3) 0.0459(13) Uani 1 1 d . . . . .
O48 O -0.0191(7) 0.4436(3) 0.4849(5) 0.093(3) Uani 1 1 d . . . . .
O49 O 0.0524(7) 0.4365(4) -0.0307(6) 0.099(3) Uani 1 1 d . . . . .
O50 O 0.1316(6) 0.2941(3) 0.0699(5) 0.087(3) Uani 1 1 d . . . . .
O51 O 0.5034(10) 0.2122(6) 0.0248(10) 0.078(5) Uani 0.5 1 d . . P . .
O52 O 0.6419(3) 0.79943(18) 0.5035(3) 0.0405(12) Uani 1 1 d . . . . .
O53B O 0.5069(2) 0.80187(15) 0.4943(3) 0.0234(9) Uani 1 1 d . . . E 2
O53A O 0.5224(15) 0.8434(12) 0.531(3) 0.089(13) Uani 0.25 1 d . . P F 1
O54A O 0.494(2) 0.8597(13) 0.670(3) 0.091(12) Uani 0.25 1 d . . P G 1
O55 O 0.3830(4) 0.7927(2) 0.4830(3) 0.0479(14) Uani 1 1 d . . . . .
O56 O 0.9826(8) 0.6413(5) 0.8722(12) 0.140(5) Uani 1 1 d . . . . .
O57 O 0.4943(7) 0.8410(4) 0.7828(12) 0.069(4) Uani 0.5 1 d . . P . .
O58B O 0.4924(9) 0.8553(5) 0.6053(9) 0.054(3) Uani 0.5 1 d . . P H 2
O59 O 0.4943(6) 0.8558(4) 0.3769(12) 0.156(7) Uani 1 1 d . . . . .
O60 O 0.4822(11) 0.8426(6) 0.2129(12) 0.081(5) Uani 0.5 1 d . . P . .
O61 O 0.1767(11) 0.7008(8) 0.0270(9) 0.097(7) Uani 0.5 1 d . . P . .
O62A O 0.0881(7) 0.6732(4) -0.0102(6) 0.074(4) Uani 0.74(2) 1 d . . P I 1
O62B O 0.0486(13) 0.6311(10) -0.0737(14) 0.056(9) Uani 0.26(2) 1 d . . P I 2
O63 O 0.0071(5) 0.5815(3) 0.1289(6) 0.029(2) Uani 0.5 1 d . . P . .
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
O2 Cu1 O1 177.6(3) . . ?
O2 Cu1 N2 85.2(3) . . ?
O1 Cu1 N2 94.5(3) . . ?
O2 Cu1 N1 97.7(3) . . ?
O1 Cu1 N1 82.9(3) . . ?
N2 Cu1 N1 173.0(3) . . ?
C1 O1 Cu1 113.5(6) . . ?
C1 O1 H1 128.8 . . ?
Cu1 O1 H1 83.5 . . ?
C7 O2 Cu1 114.0(6) . . ?
C2 N1 C6 120.0(10) . . ?
C2 N1 Cu1 114.7(7) . . ?
C6 N1 Cu1 125.2(7) . . ?
O1 C1 C2 112.6(8) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C8 N2 C12 116.2(10) . . ?
C8 N2 Cu1 112.8(7) . . ?
C12 N2 Cu1 131.0(7) . . ?
N1 C2 C3 123.2(9) . . ?
N1 C2 C1 115.9(9) . . ?
C3 C2 C1 121.0(9) . . ?
C4 C3 C2 114.7(10) . . ?
C4 C3 H3 122.6 . . ?
C2 C3 H3 122.6 . . ?
C3 C4 C5 123.5(11) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 119.0(10) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 119.6(10) . . ?
N1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O2 C7 C8 111.9(9) . . ?
O2 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
O2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
H7 C7 H7A 107.9 . . ?
N2 C8 C9 122.2(10) . . ?
N2 C8 C7 115.9(10) . . ?
C9 C8 C7 121.9(10) . . ?
C10 C9 C8 120.0(11) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.0(11) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
N2 C12 C11 123.9(10) . . ?
N2 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
F5 P1 F1 95.7(10) . . ?
F5 P1 F2 90.7(11) . . ?
F1 P1 F2 90.3(9) . . ?
F5 P1 F4 90.5(12) . . ?
F1 P1 F4 89.4(9) . . ?
F2 P1 F4 178.8(9) . . ?
F5 P1 F6 92.3(7) . . ?
F1 P1 F6 171.3(8) . . ?
F2 P1 F6 93.1(6) . . ?
F4 P1 F6 87.1(6) . . ?
F5 P1 F3 179.2(10) . . ?
F1 P1 F3 84.6(9) . . ?
F2 P1 F3 90.0(7) . . ?
F4 P1 F3 88.8(8) . . ?
F6 P1 F3 87.4(6) . . ?
C13 O5 C34 116.9(6) . . ?
O5 C13 O9 110.7(7) . . ?
O5 C13 C14 108.6(7) . . ?
O9 C13 C14 111.5(8) . . ?
O5 C13 H13 108.7 . . ?
O9 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
O6 C14 C13 111.7(8) . . ?
O6 C14 C15 108.3(7) . . ?
C13 C14 C15 111.5(7) . . ?
O6 C14 H14 108.4 . . ?
C13 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
C14 O6 H6A 109.5 . . ?
C15 O7 H7B 109.5 . . ?
O7 C15 C16 111.0(7) . . ?
O7 C15 C14 106.3(7) . . ?
C16 C15 C14 110.0(7) . . ?
O7 C15 H15 109.8 . . ?
C16 C15 H15 109.8 . . ?
C14 C15 H15 109.8 . . ?
O10 C16 C17 109.8(6) . . ?
O10 C16 C15 107.9(6) . . ?
C17 C16 C15 109.8(7) . . ?
O10 C16 H16 109.8 . . ?
C17 C16 H16 109.8 . . ?
C15 C16 H16 109.8 . . ?
O9 C17 C16 107.9(7) . . ?
O9 C17 C18 105.7(8) . . ?
C16 C17 C18 110.5(10) . . ?
O9 C17 H17 110.8 . . ?
C16 C17 H17 110.8 . . ?
C18 C17 H17 110.8 . . ?
C17 C18 O8A 98.7(12) . . ?
C17 C18 O8B 106.2(11) . . ?
C17 C18 H18 112.0 . . ?
O8A C18 H18 112.0 . . ?
C17 C18 H18A 112.0 . . ?
O8A C18 H18A 112.0 . . ?
H18 C18 H18A 109.7 . . ?
C17 C18 H18B 110.5 . . ?
O8B C18 H18B 110.5 . . ?
C17 C18 H18C 110.5 . . ?
O8B C18 H18C 110.5 . . ?
H18B C18 H18C 108.7 . . ?
C18 O8A H8A 109.5 . . ?
C18 O8B H8B 109.5 . . ?
C13 O9 C17 114.3(6) . . ?
C19 O10 C16 117.4(6) . . ?
O14 C19 O10 111.3(7) . . ?
O14 C19 C20 112.0(8) . . ?
O10 C19 C20 109.1(6) . . ?
O14 C19 H19 108.1 . . ?
O10 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
O11 C20 C19 108.3(8) . . ?
O11 C20 C21 112.2(7) . . ?
C19 C20 C21 110.1(6) . . ?
O11 C20 H20 108.7 . . ?
C19 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C20 O11 H11A 109.5 . . ?
O12 C21 C20 108.3(6) . . ?
O12 C21 C22 111.7(6) . . ?
C20 C21 C22 109.0(7) . . ?
O12 C21 H21 109.3 . . ?
C20 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
C21 O12 H12A 109.5 . . ?
O15 C22 C23 110.4(6) . . ?
O15 C22 C21 108.5(7) . . ?
C23 C22 C21 111.3(7) . . ?
O15 C22 H22 108.9 . . ?
C23 C22 H22 108.9 . . ?
C21 C22 H22 108.9 . . ?
O14 C23 C22 112.2(7) . . ?
O14 C23 C24 104.7(8) . . ?
C22 C23 C24 112.9(9) . . ?
O14 C23 H23 109.0 . . ?
C22 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
O13 C24 C23 109.6(9) . . ?
O13 C24 H24 109.8 . . ?
C23 C24 H24 109.8 . . ?
O13 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
H24 C24 H24A 108.2 . . ?
C24 O13 H13A 109.5 . . ?
C19 O14 C23 115.1(6) . . ?
C22 O15 C25 117.3(6) . . ?
O19 C25 O15 111.4(6) . . ?
O19 C25 C26 109.9(7) . . ?
O15 C25 C26 109.9(6) . . ?
O19 C25 H25 108.5 . . ?
O15 C25 H25 108.5 . . ?
C26 C25 H25 108.5 . . ?
O16 C26 C25 112.7(8) . . ?
O16 C26 C27 107.7(6) . . ?
C25 C26 C27 111.4(6) . . ?
O16 C26 H26 108.3 . . ?
C25 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C26 O16 H16A 109.5 . . ?
O17 C27 C26 108.9(6) . . ?
O17 C27 C28 109.7(7) . . ?
C26 C27 C28 109.0(6) . . ?
O17 C27 H27 109.7 . . ?
C26 C27 H27 109.7 . . ?
C28 C27 H27 109.7 . . ?
C27 O17 H17A 109.5 . . ?
O20 C28 C29 111.5(6) . . ?
O20 C28 C27 106.5(6) . . ?
C29 C28 C27 112.1(7) . . ?
O20 C28 H28 108.9 . . ?
C29 C28 H28 108.9 . . ?
C27 C28 H28 108.9 . . ?
O19 C29 C28 109.9(6) . . ?
O19 C29 C30 106.2(6) . . ?
C28 C29 C30 113.0(6) . . ?
O19 C29 H29 109.2 . . ?
C28 C29 H29 109.2 . . ?
C30 C29 H29 109.2 . . ?
O18 C30 C29 112.0(6) . . ?
O18 C30 H30 109.2 . . ?
C29 C30 H30 109.2 . . ?
O18 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
H30 C30 H30A 107.9 . . ?
C30 O18 H18D 109.5 . . ?
C25 O19 C29 113.7(5) . . ?
C31 O20 C28 117.4(6) . . ?
O24 C31 O20 110.0(7) . . ?
O24 C31 C32 111.5(8) . . ?
O20 C31 C32 109.3(7) . . ?
O24 C31 H31 108.6 . . ?
O20 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
O21 C32 C31 109.4(9) . . ?
O21 C32 C33 112.4(9) . 2_665 ?
C31 C32 C33 111.2(7) . 2_665 ?
O21 C32 H32 107.9 . . ?
C31 C32 H32 107.9 . . ?
C33 C32 H32 107.9 2_665 . ?
C32 O21 H21A 109.5 . . ?
O22 C33 C32 107.1(9) . 2_665 ?
O22 C33 C34 110.6(8) . . ?
C32 C33 C34 111.5(8) 2_665 . ?
O22 C33 H33 109.2 . . ?
C32 C33 H33 109.2 2_665 . ?
C34 C33 H33 109.2 . . ?
C33 O22 H22A 109.5 . . ?
O5 C34 C33 109.5(7) . . ?
O5 C34 C35 110.0(6) . 2_665 ?
C33 C34 C35 108.0(7) . 2_665 ?
O5 C34 H34 109.7 . . ?
C33 C34 H34 109.7 . . ?
C35 C34 H34 109.7 2_665 . ?
O24 C35 C36 107.3(7) . . ?
O24 C35 C34 109.0(7) . 2_665 ?
C36 C35 C34 111.6(7) . 2_665 ?
O24 C35 H35 109.6 . . ?
C36 C35 H35 109.6 . . ?
C34 C35 H35 109.6 2_665 . ?
O23 C36 C35 111.3(7) . . ?
O23 C36 H36 109.4 . . ?
C35 C36 H36 109.4 . . ?
O23 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
H36 C36 H36A 108.0 . . ?
C36 O23 H23A 109.5 . . ?
C31 O24 C35 113.8(6) . . ?
C37 O25 C58 116.8(6) . . ?
O25 C37 O29 109.5(6) . . ?
O25 C37 C38 109.3(7) . . ?
O29 C37 C38 110.3(8) . . ?
O25 C37 H37 109.2 . . ?
O29 C37 H37 109.2 . . ?
C38 C37 H37 109.2 . . ?
O26 C38 C39 113.5(8) . . ?
O26 C38 C37 111.2(8) . . ?
C39 C38 C37 108.9(7) . . ?
O26 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
C38 O26 H26A 109.5 . . ?
O27 C39 C38 109.3(7) . . ?
O27 C39 C40 109.9(7) . . ?
C38 C39 C40 110.2(7) . . ?
O27 C39 H39 109.1 . . ?
C38 C39 H39 109.1 . . ?
C40 C39 H39 109.1 . . ?
C39 O27 H27A 109.5 . . ?
O30 C40 C41 109.7(6) . . ?
O30 C40 C39 107.6(6) . . ?
C41 C40 C39 110.2(7) . . ?
O30 C40 H40 109.8 . . ?
C41 C40 H40 109.8 . . ?
C39 C40 H40 109.8 . . ?
O29 C41 C42 106.3(7) . . ?
O29 C41 C40 109.1(7) . . ?
C42 C41 C40 113.1(8) . . ?
O29 C41 H41 109.4 . . ?
C42 C41 H41 109.4 . . ?
C40 C41 H41 109.4 . . ?
O28 C42 C41 111.7(7) . . ?
O28 C42 H42 109.3 . . ?
C41 C42 H42 109.3 . . ?
O28 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
H42 C42 H42A 107.9 . . ?
C42 O28 H28A 109.5 . . ?
C37 O29 C41 113.1(7) . . ?
C43 O30 C40 116.1(6) . . ?
O30 C43 O34 110.8(6) . . ?
O30 C43 C44 108.9(7) . . ?
O34 C43 C44 110.7(8) . . ?
O30 C43 H43 108.8 . . ?
O34 C43 H43 108.8 . . ?
C44 C43 H43 108.8 . . ?
O31 C44 C45 113.0(8) . . ?
O31 C44 C43 108.5(7) . . ?
C45 C44 C43 111.1(6) . . ?
O31 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
C43 C44 H44 108.0 . . ?
C44 O31 H31A 109.5 . . ?
O32 C45 C44 108.0(7) . . ?
O32 C45 C46 110.1(7) . . ?
C44 C45 C46 109.4(8) . . ?
O32 C45 H45 109.8 . . ?
C44 C45 H45 109.8 . . ?
C46 C45 H45 109.8 . . ?
C45 O32 H32A 109.5 . . ?
O35 C46 C47 111.3(6) . . ?
O35 C46 C45 109.1(7) . . ?
C47 C46 C45 109.6(7) . . ?
O35 C46 H46 108.9 . . ?
C47 C46 H46 108.9 . . ?
C45 C46 H46 108.9 . . ?
O34 C47 C48 107.0(7) . . ?
O34 C47 C46 109.2(7) . . ?
C48 C47 C46 116.4(8) . . ?
O34 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C46 C47 H47 108.0 . . ?
O33 C48 C47 111.1(7) . . ?
O33 C48 H48 109.4 . . ?
C47 C48 H48 109.4 . . ?
O33 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
H48 C48 H48A 108.0 . . ?
C48 O33 H33A 109.5 . . ?
C43 O34 C47 115.3(6) . . ?
C46 O35 C49 117.7(6) . . ?
O39 C49 O35 110.0(6) . . ?
O39 C49 C50 111.2(8) . . ?
O35 C49 C50 108.0(6) . . ?
O39 C49 H49 109.2 . . ?
O35 C49 H49 109.2 . . ?
C50 C49 H49 109.2 . . ?
O36 C50 C49 109.0(8) . . ?
O36 C50 C51 112.1(7) . . ?
C49 C50 C51 110.1(7) . . ?
O36 C50 H50 108.5 . . ?
C49 C50 H50 108.5 . . ?
C51 C50 H50 108.5 . . ?
C50 O36 H36B 109.5 . . ?
O37 C51 C50 109.9(7) . . ?
O37 C51 C52 113.1(8) . . ?
C50 C51 C52 108.5(7) . . ?
O37 C51 H51 108.4 . . ?
C50 C51 H51 108.4 . . ?
C52 C51 H51 108.4 . . ?
C51 O37 H37A 109.5 . . ?
O40 C52 C53 107.5(6) . . ?
O40 C52 C51 108.7(6) . . ?
C53 C52 C51 110.5(7) . . ?
O40 C52 H52 110.1 . . ?
C53 C52 H52 110.1 . . ?
C51 C52 H52 110.1 . . ?
O39 C53 C54 106.5(7) . . ?
O39 C53 C52 110.7(7) . . ?
C54 C53 C52 112.0(8) . . ?
O39 C53 H53 109.2 . . ?
C54 C53 H53 109.2 . . ?
C52 C53 H53 109.2 . . ?
O38 C54 C53 110.9(10) . . ?
O38 C54 H54 109.5 . . ?
C53 C54 H54 109.5 . . ?
O38 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
H54 C54 H54A 108.1 . . ?
C54 O38 H38A 109.5 . . ?
C49 O39 C53 115.0(6) . . ?
C55 O40 C52 116.3(6) . . ?
O40 C55 O44 111.3(6) . . ?
O40 C55 C56 107.6(7) . . ?
O44 C55 C56 110.7(8) . . ?
O40 C55 H55 109.1 . . ?
O44 C55 H55 109.1 . . ?
C56 C55 H55 109.1 . . ?
O41 C56 C55 108.3(8) . . ?
O41 C56 C57 110.6(7) . 2_665 ?
C55 C56 C57 110.0(6) . 2_665 ?
O41 C56 H56 109.3 . . ?
C55 C56 H56 109.3 . . ?
C57 C56 H56 109.3 2_665 . ?
C56 O41 H41A 109.5 . . ?
O42 C57 C58 109.0(7) . . ?
O42 C57 C56 110.9(6) . 2_665 ?
C58 C57 C56 108.7(7) . 2_665 ?
O42 C57 H57 109.4 . . ?
C58 C57 H57 109.4 . . ?
C56 C57 H57 109.4 2_665 . ?
C57 O42 H42B 109.5 . . ?
O25 C58 C57 107.8(6) . . ?
O25 C58 C59 109.2(6) . 2_665 ?
C57 C58 C59 110.2(7) . 2_665 ?
O25 C58 H58 109.9 . . ?
C57 C58 H58 109.9 . . ?
C59 C58 H58 109.9 2_665 . ?
O44 C59 C60 107.5(6) . . ?
O44 C59 C58 109.5(6) . 2_665 ?
C60 C59 C58 114.6(7) . 2_665 ?
O44 C59 H59 108.4 . . ?
C60 C59 H59 108.4 . . ?
C58 C59 H59 108.4 2_665 . ?
O43 C60 C59 110.9(7) . . ?
O43 C60 H60 109.5 . . ?
C59 C60 H60 109.5 . . ?
O43 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
H60 C60 H60A 108.0 . . ?
C60 O43 H43A 109.5 . . ?
C55 O44 C59 113.5(6) . . ?
O60 O56 O62B 128.2(16) 3_566 1_656 ?
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
Cu1 O2 1.891(7) . ?
Cu1 O1 1.948(7) . ?
Cu1 N2 1.954(10) . ?
Cu1 N1 1.995(10) . ?
O1 C1 1.440(12) . ?
O1 H1 1.1444 . ?
O2 C7 1.427(15) . ?
N1 C2 1.331(13) . ?
N1 C6 1.354(13) . ?
C1 C2 1.467(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C8 1.349(13) . ?
N2 C12 1.358(13) . ?
C2 C3 1.423(15) . ?
C3 C4 1.357(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.476(16) . ?
C7 H7 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.427(16) . ?
C9 C10 1.316(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(16) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
P1 F5 1.520(13) . ?
P1 F1 1.539(9) . ?
P1 F2 1.555(12) . ?
P1 F4 1.566(15) . ?
P1 F6 1.581(7) . ?
P1 F3 1.595(12) . ?
O5 C13 1.401(11) . ?
O5 C34 1.406(11) . ?
C13 O9 1.403(12) . ?
C13 C14 1.504(13) . ?
C13 H13 1.0000 . ?
C14 O6 1.428(12) . ?
C14 C15 1.531(13) . ?
C14 H14 1.0000 . ?
O6 H6A 0.8400 . ?
O7 C15 1.429(10) . ?
O7 H7B 0.8400 . ?
C15 C16 1.517(11) . ?
C15 H15 1.0000 . ?
C16 O10 1.434(10) . ?
C16 C17 1.516(13) . ?
C16 H16 1.0000 . ?
C17 O9 1.452(12) . ?
C17 C18 1.521(15) . ?
C17 H17 1.0000 . ?
C18 O8A 1.71(2) . ?
C18 O8B 1.82(3) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
O8A H8A 0.8400 . ?
O8B H8B 0.8400 . ?
O10 C19 1.415(11) . ?
C19 O14 1.412(11) . ?
C19 C20 1.498(14) . ?
C19 H19 1.0000 . ?
C20 O11 1.440(11) . ?
C20 C21 1.508(12) . ?
C20 H20 1.0000 . ?
O11 H11A 0.8400 . ?
C21 O12 1.402(10) . ?
C21 C22 1.524(10) . ?
C21 H21 1.0000 . ?
O12 H12A 0.8400 . ?
C22 O15 1.410(11) . ?
C22 C23 1.517(13) . ?
C22 H22 1.0000 . ?
C23 O14 1.421(12) . ?
C23 C24 1.537(13) . ?
C23 H23 1.0000 . ?
C24 O13 1.427(16) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
O13 H13A 0.8400 . ?
O15 C25 1.421(9) . ?
C25 O19 1.421(8) . ?
C25 C26 1.503(13) . ?
C25 H25 1.0000 . ?
C26 O16 1.439(9) . ?
C26 C27 1.520(13) . ?
C26 H26 1.0000 . ?
O16 H16A 0.8400 . ?
C27 O17 1.418(11) . ?
C27 C28 1.526(10) . ?
C27 H27 1.0000 . ?
O17 H17A 0.8400 . ?
C28 O20 1.425(10) . ?
C28 C29 1.503(11) . ?
C28 H28 1.0000 . ?
C29 O19 1.443(9) . ?
C29 C30 1.518(9) . ?
C29 H29 1.0000 . ?
C30 O18 1.429(9) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
O18 H18D 0.8400 . ?
O20 C31 1.422(10) . ?
C31 O24 1.416(10) . ?
C31 C32 1.499(16) . ?
C31 H31 1.0000 . ?
C32 O21 1.424(12) . ?
C32 C33 1.508(16) 2_665 ?
C32 H32 1.0000 . ?
O21 H21A 0.8400 . ?
C33 O22 1.414(11) . ?
C33 C34 1.513(11) . ?
C33 H33 1.0000 . ?
O22 H22A 0.8400 . ?
C34 C35 1.554(11) 2_665 ?
C34 H34 1.0000 . ?
C35 O24 1.430(11) . ?
C35 C36 1.515(11) . ?
C35 H35 1.0000 . ?
C36 O23 1.417(11) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
O23 H23A 0.8400 . ?
O25 C37 1.403(11) . ?
O25 C58 1.413(10) . ?
C37 O29 1.431(13) . ?
C37 C38 1.552(12) . ?
C37 H37 1.0000 . ?
C38 O26 1.390(14) . ?
C38 C39 1.513(12) . ?
C38 H38 1.0000 . ?
O26 H26A 0.8400 . ?
C39 O27 1.422(9) . ?
C39 C40 1.532(13) . ?
C39 H39 1.0000 . ?
O27 H27A 0.8400 . ?
C40 O30 1.436(10) . ?
C40 C41 1.531(10) . ?
C40 H40 1.0000 . ?
C41 O29 1.441(11) . ?
C41 C42 1.508(15) . ?
C41 H41 1.0000 . ?
C42 O28 1.427(13) . ?
C42 H42 0.9900 . ?
C42 H42A 0.9900 . ?
O28 H28A 0.8400 . ?
O30 C43 1.410(11) . ?
C43 O34 1.417(11) . ?
C43 C44 1.518(12) . ?
C43 H43 1.0000 . ?
C44 O31 1.407(11) . ?
C44 C45 1.499(14) . ?
C44 H44 1.0000 . ?
O31 H31A 0.8400 . ?
C45 O32 1.440(9) . ?
C45 C46 1.525(11) . ?
C45 H45 1.0000 . ?
O32 H32A 0.8400 . ?
C46 O35 1.429(10) . ?
C46 C47 1.519(12) . ?
C46 H46 1.0000 . ?
C47 O34 1.442(11) . ?
C47 C48 1.465(13) . ?
C47 H47 1.0000 . ?
C48 O33 1.464(12) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
O33 H33A 0.8400 . ?
O35 C49 1.436(10) . ?
C49 O39 1.412(10) . ?
C49 C50 1.505(13) . ?
C49 H49 1.0000 . ?
C50 O36 1.442(11) . ?
C50 C51 1.519(14) . ?
C50 H50 1.0000 . ?
O36 H36B 0.8400 . ?
C51 O37 1.415(11) . ?
C51 C52 1.533(13) . ?
C51 H51 1.0000 . ?
O37 H37A 0.8400 . ?
C52 O40 1.438(10) . ?
C52 C53 1.526(11) . ?
C52 H52 1.0000 . ?
C53 O39 1.420(10) . ?
C53 C54 1.522(13) . ?
C53 H53 1.0000 . ?
C54 O38 1.439(18) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
O38 H38A 0.8400 . ?
O40 C55 1.388(10) . ?
C55 O44 1.430(11) . ?
C55 C56 1.526(11) . ?
C55 H55 1.0000 . ?
C56 O41 1.418(14) . ?
C56 C57 1.548(12) 2_665 ?
C56 H56 1.0000 . ?
O41 H41A 0.8400 . ?
C57 O42 1.420(9) . ?
C57 C58 1.515(12) . ?
C57 H57 1.0000 . ?
O42 H42B 0.8400 . ?
C58 C59 1.523(10) 2_665 ?
C58 H58 1.0000 . ?
C59 O44 1.460(10) . ?
C59 C60 1.500(12) . ?
C59 H59 1.0000 . ?
C60 O43 1.440(10) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
O43 H43A 0.8400 . ?
O56 O60 1.47(2) 3_566 ?
O56 O62B 1.52(3) 1_656 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 1.14 1.93 2.680(10) 118.9 . yes
C6 H6 O2 0.95 2.65 3.131(13) 112.3 . yes
C12 H12 O1 0.95 2.66 3.136(13) 111.6 . yes
C12 H12 O3 0.95 2.66 3.435(13) 139.5 . yes
O6 H6A O59 0.84 1.74 2.573(13) 173.4 3_466 yes
O7 H7B O11 0.84 1.91 2.709(10) 157.5 . yes
C16 H16 O43 1.00 2.48 3.397(10) 152.4 4_556 yes
C18 H18A^a O14 0.99 2.64 3.522(18) 149.0 . yes
C19 H19 O44 1.00 2.49 3.464(9) 165.6 4_556 yes
O11 H11A O55 0.84 1.81 2.628(8) 165.7 . yes
O12 H12A O16 0.84 2.15 2.886(10) 146.8 . yes
O13 H13A O14 0.84 2.39 2.801(17) 110.9 . yes
O13 H13A O57 0.84 2.01 2.721(19) 142.5 . yes
C25 H25 O31 1.00 2.49 3.337(10) 141.9 3_566 yes
C26 H26 O27 1.00 2.52 3.500(9) 165.9 3_566 yes
O16 H16A O12 0.84 2.27 2.886(10) 130.8 . yes
O17 H17A O21 0.84 2.17 2.792(11) 131.0 . yes
C30 H30A O24 0.99 2.63 3.409(11) 135.2 . yes
O18 H18D O56 0.84 2.08 2.815(15) 145.5 . yes
O18 H18D O60 0.84 2.17 2.87(2) 140.1 3_566 yes
C31 H31 O60 1.00 2.28 3.25(2) 162.6 3_566 yes
O21 H21A O47 0.84 1.74 2.480(10) 146.2 2_665 yes
O21 H21A O48 0.84 2.37 3.114(13) 148.0 2_665 yes
O22 H22A O6 0.84 2.33 2.844(14) 119.7 . yes
C36 H36A O9 0.99 2.55 3.317(13) 134.5 2_665 yes
O23 H23A O24 0.84 2.42 2.824(8) 110.0 . yes
O23 H23A O49 0.84 2.08 2.730(13) 133.8 2_666 yes
C37 H37 O60 1.00 2.44 3.04(2) 118.2 . yes
C38 H38 O60 1.00 2.59 3.20(2) 119.3 . yes
O26 H26A O42 0.84 1.92 2.681(11) 150.8 . yes
O27 H27A O46 0.84 1.92 2.742(11) 164.4 . yes
C42 H42A O34 0.99 2.62 3.373(13) 132.8 . yes
O28 H28A O61 0.84 2.24 2.93(3) 140.4 . yes
C43 H43 O19 1.00 2.66 3.626(10) 162.5 3_466 yes
O31 H31A O27 0.84 2.38 2.788(10) 110.7 . yes
C46 H46 O63 1.00 2.44 3.397(11) 159.1 . yes
C49 H49 O63 1.00 2.47 3.440(13) 163.3 . yes
C50 H50 O63 1.00 2.56 3.385(12) 139.2 2_565 yes
O36 H36B O47 0.84 1.71 2.479(9) 150.2 . yes
O37 H37A O41 0.84 2.31 2.776(11) 115.6 . yes
O38 H38A O50 0.84 1.85 2.648(13) 159.1 . yes
O41 H41A O16 0.84 2.59 3.366(10) 154.1 2_665 yes
O41 H41A O17 0.84 2.18 2.711(8) 121.5 2_665 yes
O42 H42B O3 0.84 1.87 2.687(10) 165.8 . yes
O43 H43A O61 0.84 2.16 2.719(16) 123.4 4_545 yes
O36 H36B O45 0.84 2.66 3.411(11) 150.1 . yes
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
N2 Cu1 O2 C7 -3.4(9) . . . . ?
N1 Cu1 O2 C7 -176.9(9) . . . . ?
Cu1 O1 C1 C2 7.0(9) . . . . ?
C6 N1 C2 C3 -0.9(13) . . . . ?
Cu1 N1 C2 C3 -178.1(7) . . . . ?
C6 N1 C2 C1 179.2(8) . . . . ?
Cu1 N1 C2 C1 2.0(9) . . . . ?
O1 C1 C2 N1 -5.9(11) . . . . ?
O1 C1 C2 C3 174.2(8) . . . . ?
N1 C2 C3 C4 1.0(13) . . . . ?
C1 C2 C3 C4 -179.2(8) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C3 C4 C5 C6 1.3(14) . . . . ?
C2 N1 C6 C5 1.0(13) . . . . ?
Cu1 N1 C6 C5 177.9(6) . . . . ?
C4 C5 C6 N1 -1.2(14) . . . . ?
Cu1 O2 C7 C8 3.3(14) . . . . ?
C12 N2 C8 C9 0.2(14) . . . . ?
Cu1 N2 C8 C9 179.2(8) . . . . ?
C12 N2 C8 C7 179.3(11) . . . . ?
Cu1 N2 C8 C7 -1.6(12) . . . . ?
O2 C7 C8 N2 -1.0(16) . . . . ?
O2 C7 C8 C9 178.1(10) . . . . ?
N2 C8 C9 C10 2.2(16) . . . . ?
C7 C8 C9 C10 -176.9(12) . . . . ?
C8 C9 C10 C11 -1.7(17) . . . . ?
C9 C10 C11 C12 -1.0(17) . . . . ?
C8 N2 C12 C11 -3.1(16) . . . . ?
Cu1 N2 C12 C11 178.1(9) . . . . ?
C10 C11 C12 N2 3.5(18) . . . . ?
C34 O5 C13 O9 114.7(8) . . . . ?
C34 O5 C13 C14 -122.6(7) . . . . ?
O5 C13 C14 O6 50.6(10) . . . . ?
O9 C13 C14 O6 172.8(7) . . . . ?
O5 C13 C14 C15 -70.8(10) . . . . ?
O9 C13 C14 C15 51.5(10) . . . . ?
O6 C14 C15 O7 65.7(9) . . . . ?
C13 C14 C15 O7 -171.0(8) . . . . ?
O6 C14 C15 C16 -174.1(7) . . . . ?
C13 C14 C15 C16 -50.8(10) . . . . ?
O7 C15 C16 O10 -67.6(9) . . . . ?
C14 C15 C16 O10 175.0(6) . . . . ?
O7 C15 C16 C17 172.8(7) . . . . ?
C14 C15 C16 C17 55.4(9) . . . . ?
O10 C16 C17 O9 -177.8(7) . . . . ?
C15 C16 C17 O9 -59.4(9) . . . . ?
O10 C16 C17 C18 67.0(11) . . . . ?
C15 C16 C17 C18 -174.5(9) . . . . ?
O9 C17 C18 O8A 83.9(11) . . . . ?
C16 C17 C18 O8A -159.6(9) . . . . ?
O9 C17 C18 O8B -73.4(16) . . . . ?
C16 C17 C18 O8B 43.1(16) . . . . ?
O5 C13 O9 C17 62.4(10) . . . . ?
C14 C13 O9 C17 -58.6(10) . . . . ?
C16 C17 O9 C13 62.3(10) . . . . ?
C18 C17 O9 C13 -179.5(10) . . . . ?
C17 C16 O10 C19 -126.4(7) . . . . ?
C15 C16 O10 C19 114.0(7) . . . . ?
C16 O10 C19 O14 105.6(8) . . . . ?
C16 O10 C19 C20 -130.3(7) . . . . ?
O14 C19 C20 O11 -179.9(6) . . . . ?
O10 C19 C20 O11 56.4(8) . . . . ?
O14 C19 C20 C21 57.1(8) . . . . ?
O10 C19 C20 C21 -66.6(9) . . . . ?
O11 C20 C21 O12 61.5(8) . . . . ?
C19 C20 C21 O12 -177.8(7) . . . . ?
O11 C20 C21 C22 -176.7(6) . . . . ?
C19 C20 C21 C22 -56.0(9) . . . . ?
O12 C21 C22 O15 -65.3(8) . . . . ?
C20 C21 C22 O15 175.0(6) . . . . ?
O12 C21 C22 C23 173.0(7) . . . . ?
C20 C21 C22 C23 53.3(8) . . . . ?
O15 C22 C23 O14 -171.4(6) . . . . ?
C21 C22 C23 O14 -50.9(9) . . . . ?
O15 C22 C23 C24 70.6(9) . . . . ?
C21 C22 C23 C24 -168.9(8) . . . . ?
O14 C23 C24 O13 -66.2(16) . . . . ?
C22 C23 C24 O13 56.1(17) . . . . ?
O10 C19 O14 C23 66.9(10) . . . . ?
C20 C19 O14 C23 -55.5(9) . . . . ?
C22 C23 O14 C19 52.2(10) . . . . ?
C24 C23 O14 C19 175.0(8) . . . . ?
C23 C22 O15 C25 -118.1(7) . . . . ?
C21 C22 O15 C25 119.7(7) . . . . ?
C22 O15 C25 O19 107.8(7) . . . . ?
C22 O15 C25 C26 -130.2(7) . . . . ?
O19 C25 C26 O16 178.2(5) . . . . ?
O15 C25 C26 O16 55.3(8) . . . . ?
O19 C25 C26 C27 57.1(8) . . . . ?
O15 C25 C26 C27 -65.9(8) . . . . ?
O16 C26 C27 O17 63.4(8) . . . . ?
C25 C26 C27 O17 -172.5(6) . . . . ?
O16 C26 C27 C28 -176.9(7) . . . . ?
C25 C26 C27 C28 -52.9(9) . . . . ?
O17 C27 C28 O20 -66.8(8) . . . . ?
C26 C27 C28 O20 174.1(7) . . . . ?
O17 C27 C28 C29 171.1(6) . . . . ?
C26 C27 C28 C29 51.9(8) . . . . ?
O20 C28 C29 O19 -173.6(5) . . . . ?
C27 C28 C29 O19 -54.3(8) . . . . ?
O20 C28 C29 C30 68.1(8) . . . . ?
C27 C28 C29 C30 -172.6(6) . . . . ?
O19 C29 C30 O18 -67.5(8) . . . . ?
C28 C29 C30 O18 53.0(9) . . . . ?
O15 C25 O19 C29 61.4(9) . . . . ?
C26 C25 O19 C29 -60.6(7) . . . . ?
C28 C29 O19 C25 59.2(8) . . . . ?
C30 C29 O19 C25 -178.2(6) . . . . ?
C29 C28 O20 C31 -103.5(7) . . . . ?
C27 C28 O20 C31 133.9(7) . . . . ?
C28 O20 C31 O24 117.0(7) . . . . ?
C28 O20 C31 C32 -120.2(8) . . . . ?
O24 C31 C32 O21 177.4(7) . . . . ?
O20 C31 C32 O21 55.5(10) . . . . ?
O24 C31 C32 C33 52.6(9) . . . 2_665 ?
O20 C31 C32 C33 -69.2(9) . . . 2_665 ?
C13 O5 C34 C33 132.6(7) . . . . ?
C13 O5 C34 C35 -108.8(8) . . . 2_665 ?
O22 C33 C34 O5 -66.4(11) . . . . ?
C32 C33 C34 O5 174.6(7) 2_665 . . . ?
O22 C33 C34 C35 173.7(9) . . . 2_665 ?
C32 C33 C34 C35 54.7(9) 2_665 . . 2_665 ?
O24 C35 C36 O23 -62.6(9) . . . . ?
C34 C35 C36 O23 56.7(10) 2_665 . . . ?
O20 C31 O24 C35 62.5(9) . . . . ?
C32 C31 O24 C35 -59.0(9) . . . . ?
C36 C35 O24 C31 -177.4(7) . . . . ?
C34 C35 O24 C31 61.6(9) 2_665 . . . ?
C58 O25 C37 O29 134.4(7) . . . . ?
C58 O25 C37 C38 -104.7(8) . . . . ?
O25 C37 C38 O26 62.3(9) . . . . ?
O29 C37 C38 O26 -177.2(7) . . . . ?
O25 C37 C38 C39 -63.5(10) . . . . ?
O29 C37 C38 C39 57.0(10) . . . . ?
O26 C38 C39 O27 60.0(10) . . . . ?
C37 C38 C39 O27 -175.5(8) . . . . ?
O26 C38 C39 C40 -179.2(7) . . . . ?
C37 C38 C39 C40 -54.7(10) . . . . ?
O27 C39 C40 O30 -64.1(7) . . . . ?
C38 C39 C40 O30 175.3(6) . . . . ?
O27 C39 C40 C41 176.3(6) . . . . ?
C38 C39 C40 C41 55.8(8) . . . . ?
O30 C40 C41 O29 -175.3(7) . . . . ?
C39 C40 C41 O29 -57.0(9) . . . . ?
O30 C40 C41 C42 66.6(9) . . . . ?
C39 C40 C41 C42 -175.1(7) . . . . ?
O29 C41 C42 O28 -64.5(9) . . . . ?
C40 C41 C42 O28 55.2(10) . . . . ?
O25 C37 O29 C41 58.8(8) . . . . ?
C38 C37 O29 C41 -61.6(8) . . . . ?
C42 C41 O29 C37 -176.4(7) . . . . ?
C40 C41 O29 C37 61.2(9) . . . . ?
C41 C40 O30 C43 -110.5(8) . . . . ?
C39 C40 O30 C43 129.6(6) . . . . ?
C40 O30 C43 O34 112.8(7) . . . . ?
C40 O30 C43 C44 -125.2(7) . . . . ?
O30 C43 C44 O31 56.6(9) . . . . ?
O34 C43 C44 O31 178.7(6) . . . . ?
O30 C43 C44 C45 -68.3(9) . . . . ?
O34 C43 C44 C45 53.8(9) . . . . ?
O31 C44 C45 O32 62.7(9) . . . . ?
C43 C44 C45 O32 -175.0(7) . . . . ?
O31 C44 C45 C46 -177.5(6) . . . . ?
C43 C44 C45 C46 -55.2(9) . . . . ?
O32 C45 C46 O35 -62.2(10) . . . . ?
C44 C45 C46 O35 179.2(6) . . . . ?
O32 C45 C46 C47 175.7(8) . . . . ?
C44 C45 C46 C47 57.2(9) . . . . ?
O35 C46 C47 O34 -177.9(6) . . . . ?
C45 C46 C47 O34 -57.1(9) . . . . ?
O35 C46 C47 C48 60.8(10) . . . . ?
C45 C46 C47 C48 -178.4(8) . . . . ?
O34 C47 C48 O33 -61.9(10) . . . . ?
C46 C47 C48 O33 60.5(11) . . . . ?
O30 C43 O34 C47 64.6(9) . . . . ?
C44 C43 O34 C47 -56.3(9) . . . . ?
C48 C47 O34 C43 -174.8(7) . . . . ?
C46 C47 O34 C43 58.4(9) . . . . ?
C47 C46 O35 C49 -108.4(7) . . . . ?
C45 C46 O35 C49 130.5(7) . . . . ?
C46 O35 C49 O39 114.7(7) . . . . ?
C46 O35 C49 C50 -123.8(7) . . . . ?
O39 C49 C50 O36 -179.5(6) . . . . ?
O35 C49 C50 O36 59.7(8) . . . . ?
O39 C49 C50 C51 57.1(9) . . . . ?
O35 C49 C50 C51 -63.6(9) . . . . ?
O36 C50 C51 O37 58.2(10) . . . . ?
C49 C50 C51 O37 179.8(7) . . . . ?
O36 C50 C51 C52 -177.6(7) . . . . ?
C49 C50 C51 C52 -56.1(9) . . . . ?
O37 C51 C52 O40 -65.2(8) . . . . ?
C50 C51 C52 O40 172.6(6) . . . . ?
O37 C51 C52 C53 177.1(7) . . . . ?
C50 C51 C52 C53 54.9(9) . . . . ?
O40 C52 C53 O39 -172.6(6) . . . . ?
C51 C52 C53 O39 -54.2(9) . . . . ?
O40 C52 C53 C54 68.7(9) . . . . ?
C51 C52 C53 C54 -172.8(8) . . . . ?
O39 C53 C54 O38 -59.2(10) . . . . ?
C52 C53 C54 O38 61.9(10) . . . . ?
O35 C49 O39 C53 61.6(9) . . . . ?
C50 C49 O39 C53 -58.0(9) . . . . ?
C54 C53 O39 C49 178.2(8) . . . . ?
C52 C53 O39 C49 56.2(9) . . . . ?
C53 C52 O40 C55 -138.9(7) . . . . ?
C51 C52 O40 C55 101.5(8) . . . . ?
C52 O40 C55 O44 103.8(8) . . . . ?
C52 O40 C55 C56 -134.8(7) . . . . ?
O40 C55 C56 O41 55.2(9) . . . . ?
O44 C55 C56 O41 177.0(6) . . . . ?
O40 C55 C56 C57 -65.8(10) . . . 2_665 ?
O44 C55 C56 C57 56.0(9) . . . 2_665 ?
C37 O25 C58 C57 133.0(7) . . . . ?
C37 O25 C58 C59 -107.3(7) . . . 2_665 ?
O42 C57 C58 O25 -62.9(7) . . . . ?
C56 C57 C58 O25 176.2(6) 2_665 . . . ?
O42 C57 C58 C59 178.0(6) . . . 2_665 ?
C56 C57 C58 C59 57.1(8) 2_665 . . 2_665 ?
O44 C59 C60 O43 -68.5(9) . . . . ?
C58 C59 C60 O43 53.4(9) 2_665 . . . ?
O40 C55 O44 C59 60.7(8) . . . . ?
C56 C55 O44 C59 -58.9(8) . . . . ?
C60 C59 O44 C55 -175.3(6) . . . . ?
C58 C59 O44 C55 59.7(8) 2_665 . . . ?
