#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519443.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_1519443
loop_
_publ_author_name
'Marino, Nadia'
'Armentano, Donatella'
'Pardo, Emilio'
'Vallejo, Julia'
'Neve, Francesco'
'Di Donna, Leonardo'
'De Munno, Giovanni'
_publ_section_title
;
 Homochiral self-assembly of biocoordination polymers: anion-triggered
 helicity and absolute configuration inversion
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4300
_journal_paper_doi               10.1039/C5SC01089F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C219 H238.34 Cu15 F45 N48 O117.67 P6 S15'
_chemical_formula_weight         7900.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-31 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.269(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.821(2)
_cell_length_b                   49.945(5)
_cell_length_c                   18.529(2)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.30
_cell_volume                     15661(3)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_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, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            560634
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal-block
_exptl_crystal_F_000             7999
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3948
_refine_ls_number_reflns         67880
_refine_ls_number_restraints     853
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1152P)²+1.9179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                58807
_reflns_number_total             67880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01089f2.cif
_cod_data_source_block           2M
_cod_depositor_comments
'Adding full bibliography for 1519442--1519443.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1519443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.93975(3) 0.591641(13) 0.87248(4) 0.04285(13) Uani 1 1 d . . .
Cu2 Cu 0.84008(3) 0.544668(11) 0.91588(3) 0.03775(12) Uani 1 1 d . . .
Cu3 Cu 0.65775(3) 0.546910(11) 0.74857(3) 0.03785(12) Uani 1 1 d . . .
Cu4 Cu 0.79704(3) 0.601211(10) 0.67248(3) 0.03280(11) Uani 1 1 d . . .
O1O O 0.9402(2) 0.56231(8) 0.9405(2) 0.0472(8) Uani 1 1 d . . .
H1O H 0.9622 0.5657 0.9874 0.071 Uiso 1 1 d . . .
O1W O 0.70854(19) 0.57486(7) 0.5789(2) 0.0546(9) Uani 1 1 d D . .
H1WA H 0.7082 0.5584 0.6032 0.082 Uiso 1 1 d D . .
H1WB H 0.6537 0.5782 0.5650 0.082 Uiso 1 1 d D . .
O2W O 0.5827(2) 0.57880(7) 0.6702(2) 0.0653(11) Uani 1 1 d D . .
H2WA H 0.5289 0.5758 0.6418 0.098 Uiso 1 1 d D . .
H2WB H 0.5775 0.5949 0.6946 0.098 Uiso 1 1 d D . .
S1S S 0.96394(10) 0.64597(4) 1.03118(10) 0.0672(4) Uani 1 1 d D . .
O1S O 0.8841(3) 0.64820(18) 1.0310(4) 0.115(2) Uani 1 1 d D . .
O2S O 0.9973(4) 0.67100(11) 1.0197(5) 0.109(2) Uani 1 1 d D . .
O3S O 0.9814(3) 0.62315(11) 0.9924(3) 0.0780(13) Uani 1 1 d D . .
C1S C 1.0186(4) 0.64003(14) 1.1302(4) 0.0718(18) Uani 1 1 d D . .
F1S F 1.0936(3) 0.63648(15) 1.1396(4) 0.125(2) Uani 1 1 d D . .
F2S F 1.0116(4) 0.65971(12) 1.1749(3) 0.117(2) Uani 1 1 d D . .
F3S F 0.9917(5) 0.61793(12) 1.1543(3) 0.121(2) Uani 1 1 d D . .
N1 N 0.95595(17) 0.62223(5) 0.80888(16) 0.0430(9) Uani 1 1 d G . .
C1 C 0.91218(18) 0.64577(6) 0.79637(19) 0.0515(12) Uani 1 1 d G . .
H1 H 0.8756 0.6488 0.8219 0.062 Uiso 1 1 calc R . .
C2 C 0.9231(2) 0.66477(5) 0.7457(2) 0.0583(14) Uani 1 1 d G . .
H2 H 0.8938 0.6805 0.7374 0.070 Uiso 1 1 calc R . .
C3 C 0.9778(2) 0.66021(7) 0.7076(2) 0.0667(17) Uani 1 1 d G . .
H3 H 0.9851 0.6729 0.6738 0.080 Uiso 1 1 calc R . .
C4 C 1.0216(2) 0.63667(8) 0.72013(19) 0.0592(15) Uani 1 1 d G . .
H4 H 1.0581 0.6336 0.6946 0.071 Uiso 1 1 calc R . .
C5 C 1.01064(17) 0.61767(6) 0.77076(19) 0.0443(10) Uani 1 1 d G . .
N2 N 1.03331(18) 0.57785(7) 0.84549(19) 0.0496(10) Uani 1 1 d G . .
C6 C 1.05149(19) 0.59268(6) 0.78971(19) 0.0510(13) Uani 1 1 d G . .
C7 C 1.1079(2) 0.58336(9) 0.7584(2) 0.0658(16) Uani 1 1 d G . .
H7 H 1.1201 0.5933 0.7210 0.079 Uiso 1 1 calc R . .
C8 C 1.1462(3) 0.55921(10) 0.7828(3) 0.082(2) Uani 1 1 d G . .
H8 H 1.1840 0.5530 0.7619 0.098 Uiso 1 1 calc R . .
C9 C 1.1280(3) 0.54437(8) 0.8386(3) 0.090(2) Uani 1 1 d G . .
H9 H 1.1536 0.5282 0.8550 0.108 Uiso 1 1 calc R . .
C10 C 1.0716(2) 0.55370(7) 0.8699(2) 0.0656(16) Uani 1 1 d G . .
H10 H 1.0594 0.5438 0.9073 0.079 Uiso 1 1 calc R . .
N3 N 0.75882(17) 0.51643(6) 0.91442(17) 0.0423(9) Uani 1 1 d G . .
C11 C 0.7387(2) 0.49487(6) 0.86461(18) 0.0563(13) Uani 1 1 d G . .
H11 H 0.7651 0.4922 0.8291 0.068 Uiso 1 1 calc R . .
C12 C 0.6793(3) 0.47735(6) 0.8679(2) 0.0681(17) Uani 1 1 d G . .
H12 H 0.6658 0.4629 0.8345 0.082 Uiso 1 1 calc R . .
C13 C 0.6399(2) 0.48140(8) 0.9209(2) 0.0705(18) Uani 1 1 d G . .
H13 H 0.6001 0.4697 0.9231 0.085 Uiso 1 1 calc R . .
C14 C 0.6600(2) 0.50295(8) 0.9707(2) 0.0601(14) Uani 1 1 d G . .
H14 H 0.6337 0.5057 1.0063 0.072 Uiso 1 1 calc R . .
C15 C 0.7195(2) 0.52047(6) 0.96749(16) 0.0457(11) Uani 1 1 d G . .
N4 N 0.80584(17) 0.55777(6) 1.00120(15) 0.0402(8) Uani 1 1 d G . .
C16 C 0.74351(18) 0.54374(5) 1.01336(17) 0.0450(11) Uani 1 1 d G . .
C17 C 0.7082(2) 0.55322(8) 1.0654(2) 0.0619(15) Uani 1 1 d G . .
H17 H 0.6665 0.5438 1.0736 0.074 Uiso 1 1 calc R . .
C18 C 0.7351(2) 0.57671(8) 1.1053(2) 0.0715(19) Uani 1 1 d G . .
H18 H 0.7115 0.5831 1.1402 0.086 Uiso 1 1 calc R . .
C19 C 0.7975(2) 0.59074(6) 1.09316(19) 0.0583(14) Uani 1 1 d G . .
H19 H 0.8155 0.6065 1.1199 0.070 Uiso 1 1 calc R . .
C20 C 0.83282(19) 0.58127(6) 1.04110(18) 0.0526(12) Uani 1 1 d G . .
H20 H 0.8745 0.5906 1.0330 0.063 Uiso 1 1 calc R . .
N5 N 0.5957(2) 0.51716(7) 0.6852(2) 0.0553(11) Uani 1 1 d G . .
C21 C 0.6139(3) 0.50474(10) 0.6256(3) 0.080(2) Uani 1 1 d G . .
H21 H 0.6574 0.5104 0.6121 0.096 Uiso 1 1 calc R . .
C22 C 0.5670(4) 0.48389(12) 0.5862(3) 0.111(4) Uani 1 1 d G . .
H22 H 0.5792 0.4756 0.5464 0.134 Uiso 1 1 calc R . .
C23 C 0.5020(4) 0.47545(11) 0.6064(4) 0.119(4) Uani 1 1 d G . .
H23 H 0.4707 0.4615 0.5801 0.142 Uiso 1 1 calc R . .
C24 C 0.4838(3) 0.48787(11) 0.6660(4) 0.100(3) Uani 1 1 d G . .
H24 H 0.4403 0.4822 0.6795 0.119 Uiso 1 1 calc R . .
C25 C 0.5306(2) 0.50872(9) 0.7054(2) 0.0660(17) Uani 1 1 d G . .
N6 N 0.57722(19) 0.54192(7) 0.8004(2) 0.0520(10) Uani 1 1 d G . .
C26 C 0.5185(3) 0.52329(8) 0.7675(2) 0.0639(16) Uani 1 1 d G . .
C27 C 0.4573(3) 0.51915(11) 0.7978(3) 0.103(3) Uani 1 1 d G . .
H27 H 0.4180 0.5067 0.7758 0.124 Uiso 1 1 calc R . .
C28 C 0.4548(3) 0.53364(13) 0.8611(4) 0.114(4) Uani 1 1 d G . .
H28 H 0.4138 0.5309 0.8813 0.137 Uiso 1 1 calc R . .
C29 C 0.5135(3) 0.55227(12) 0.8940(3) 0.099(3) Uani 1 1 d G . .
H29 H 0.5118 0.5620 0.9363 0.119 Uiso 1 1 calc R . .
C30 C 0.5747(2) 0.55640(8) 0.8637(2) 0.0629(15) Uani 1 1 d G . .
H30 H 0.6140 0.5689 0.8857 0.075 Uiso 1 1 calc R . .
N7 N 0.75930(17) 0.63501(5) 0.61448(17) 0.0399(8) Uani 1 1 d G . .
C31 C 0.6999(2) 0.65158(7) 0.6228(2) 0.0570(14) Uani 1 1 d G . .
H31 H 0.6751 0.6476 0.6588 0.068 Uiso 1 1 calc R . .
C32 C 0.6775(2) 0.67417(7) 0.5772(3) 0.073(2) Uani 1 1 d G . .
H32 H 0.6378 0.6853 0.5828 0.088 Uiso 1 1 calc R . .
C33 C 0.7145(3) 0.68017(7) 0.5234(3) 0.0729(19) Uani 1 1 d G . .
H33 H 0.6995 0.6953 0.4930 0.088 Uiso 1 1 calc R . .
C34 C 0.7739(2) 0.66360(7) 0.5151(2) 0.0608(15) Uani 1 1 d G . .
H34 H 0.7987 0.6676 0.4791 0.073 Uiso 1 1 calc R . .
C35 C 0.79633(17) 0.64101(6) 0.56067(19) 0.0413(10) Uani 1 1 d G . .
N8 N 0.86625(16) 0.60094(5) 0.60594(15) 0.0363(8) Uani 1 1 d G . .
C36 C 0.85681(17) 0.62276(5) 0.55736(18) 0.0390(9) Uani 1 1 d G . .
C37 C 0.9039(2) 0.62521(6) 0.51042(19) 0.0524(12) Uani 1 1 d G . .
H37 H 0.8976 0.6398 0.4779 0.063 Uiso 1 1 calc R . .
C38 C 0.9604(2) 0.60584(7) 0.5121(2) 0.0586(14) Uani 1 1 d G . .
H38 H 0.9918 0.6075 0.4807 0.070 Uiso 1 1 calc R . .
C39 C 0.96980(19) 0.58401(6) 0.5606(2) 0.0568(14) Uani 1 1 d G . .
H39 H 1.0076 0.5710 0.5617 0.068 Uiso 1 1 calc R . .
C40 C 0.92274(18) 0.58156(5) 0.60758(18) 0.0451(11) Uani 1 1 d G . .
H40 H 0.9291 0.5670 0.6401 0.054 Uiso 1 1 calc R . .
N1A N 0.8188(3) 0.50345(9) 0.4641(3) 0.0491(10) Uani 1 1 d . . .
N3A N 0.7484(3) 0.51079(9) 0.3354(2) 0.0449(9) Uani 1 1 d . . .
N4A N 0.6487(3) 0.54231(12) 0.2987(3) 0.0675(14) Uani 1 1 d D . .
H4A H 0.622(3) 0.5343(8) 0.255(2) 0.101 Uiso 1 1 d D . .
H4B H 0.616(3) 0.5539(12) 0.3091(14) 0.101 Uiso 1 1 d D . .
C2A C 0.8027(3) 0.49656(10) 0.3884(3) 0.0422(10) Uani 1 1 d . . .
O2A O 0.8392(2) 0.47780(8) 0.3683(2) 0.0496(8) Uani 1 1 d . . .
C4A C 0.7045(3) 0.52971(12) 0.3533(4) 0.0560(13) Uani 1 1 d D . .
C5A C 0.7220(4) 0.53764(14) 0.4320(4) 0.0677(17) Uani 1 1 d . . .
H5A H 0.6944 0.5515 0.4457 0.081 Uiso 1 1 calc R . .
C6A C 0.7785(4) 0.52461(12) 0.4841(4) 0.0605(15) Uani 1 1 d . . .
H6A H 0.7913 0.5297 0.5348 0.073 Uiso 1 1 calc R . .
C1'A C 0.8799(3) 0.48879(10) 0.5238(3) 0.0428(10) Uani 1 1 d . . .
H1'A H 0.8941 0.4722 0.5031 0.051 Uiso 1 1 calc R . .
C2'A C 0.9536(3) 0.50489(12) 0.5630(3) 0.0525(12) Uani 1 1 d . . .
H2'A H 0.9395 0.5237 0.5672 0.063 Uiso 1 1 calc R . .
C3'A C 0.9836(3) 0.49227(10) 0.6419(3) 0.0492(12) Uani 1 1 d . . .
H3'A H 1.0096 0.5056 0.6803 0.059 Uiso 1 1 calc R . .
C4'A C 0.9083(4) 0.48205(10) 0.6543(3) 0.0526(13) Uani 1 1 d . . .
H4'A H 0.9168 0.4632 0.6698 0.063 Uiso 1 1 calc R . .
C5'A C 0.8788(4) 0.49638(10) 0.7119(3) 0.0583(15) Uani 1 1 d . . .
H5'1 H 0.8271 0.4896 0.7095 0.070 Uiso 1 1 calc R . .
H5'2 H 0.9146 0.4932 0.7626 0.070 Uiso 1 1 calc R . .
O1'A O 0.8458(3) 0.48293(8) 0.5820(2) 0.0548(9) Uani 1 1 d . . .
O2'A O 1.0047(3) 0.50292(13) 0.5184(3) 0.0821(15) Uani 1 1 d . . .
H2'1 H 1.0450 0.5116 0.5384 0.123 Uiso 1 1 calc R . .
O3'A O 1.0336(3) 0.46990(9) 0.6452(3) 0.0742(13) Uani 1 1 d . . .
H3'1 H 1.0749 0.4749 0.6387 0.111 Uiso 1 1 calc R . .
P1 P 0.83026(7) 0.54305(2) 0.74300(6) 0.0343(2) Uani 1 1 d . . .
O1P O 0.8578(2) 0.53203(7) 0.82311(19) 0.0438(7) Uani 1 1 d . . .
O2P O 0.7411(2) 0.53976(7) 0.70401(19) 0.0443(7) Uani 1 1 d . . .
O3P O 0.85802(19) 0.57138(6) 0.73611(18) 0.0368(6) Uani 1 1 d . . .
O4P O 0.8738(2) 0.52489(6) 0.69569(19) 0.0411(7) Uani 1 1 d . . .
N1B N 0.4843(2) 0.63967(8) 0.8681(2) 0.0403(8) Uani 1 1 d . . .
N3B N 0.3469(2) 0.63686(9) 0.8022(2) 0.0425(9) Uani 1 1 d . . .
N4B N 0.2972(3) 0.60364(11) 0.7135(3) 0.0602(12) Uani 1 1 d D . .
H4C H 0.2494(13) 0.6107(10) 0.697(3) 0.090 Uiso 1 1 d D . .
H4D H 0.3005(14) 0.5912(12) 0.681(3) 0.090 Uiso 1 1 d D . .
C2B C 0.4088(3) 0.65034(10) 0.8522(3) 0.0380(9) Uani 1 1 d . . .
O2B O 0.3954(2) 0.67132(7) 0.8817(2) 0.0452(8) Uani 1 1 d . . .
C4B C 0.3590(3) 0.61518(11) 0.7630(3) 0.0452(11) Uani 1 1 d D . .
C5B C 0.4370(3) 0.60526(11) 0.7759(3) 0.0526(12) Uani 1 1 d . . .
H5B H 0.4463 0.5902 0.7506 0.063 Uiso 1 1 calc R . .
C6B C 0.4969(3) 0.61842(11) 0.8260(3) 0.0507(12) Uani 1 1 d . . .
H6B H 0.5485 0.6130 0.8324 0.061 Uiso 1 1 calc R . .
C1'B C 0.5522(3) 0.65310(9) 0.9216(3) 0.0376(9) Uani 1 1 d . . .
H1'B H 0.5331 0.6674 0.9477 0.045 Uiso 1 1 calc R . .
C2'B C 0.6078(3) 0.63466(10) 0.9814(3) 0.0397(10) Uani 1 1 d . . .
H2'B H 0.6077 0.6167 0.9604 0.048 Uiso 1 1 calc R . .
C3'B C 0.6886(3) 0.64771(9) 0.9952(3) 0.0391(9) Uani 1 1 d . . .
H3'B H 0.7314 0.6345 1.0097 0.047 Uiso 1 1 calc R . .
C4'B C 0.6818(3) 0.66091(9) 0.9184(3) 0.0386(9) Uani 1 1 d . . .
H4'B H 0.7059 0.6787 0.9291 0.046 Uiso 1 1 calc R . .
C5'B C 0.7210(3) 0.64643(9) 0.8684(3) 0.0421(10) Uani 1 1 d . . .
H5'3 H 0.7062 0.6550 0.8190 0.051 Uiso 1 1 calc R . .
H5'4 H 0.7779 0.6478 0.8906 0.051 Uiso 1 1 calc R . .
O1'B O 0.59748(19) 0.66467(7) 0.8792(2) 0.0441(7) Uani 1 1 d . . .
O2'B O 0.5884(3) 0.63326(10) 1.0498(2) 0.0614(11) Uani 1 1 d . . .
H2'2 H 0.5449 0.6262 1.0415 0.092 Uiso 1 1 calc R . .
O3'B O 0.6994(2) 0.66848(8) 1.0513(2) 0.0538(9) Uani 1 1 d . . .
H3'2 H 0.7427 0.6755 1.0587 0.081 Uiso 1 1 calc R . .
P2 P 0.75162(6) 0.59971(2) 0.82271(6) 0.0309(2) Uani 1 1 d . . .
O5P O 0.83633(19) 0.60314(8) 0.87409(19) 0.0446(7) Uani 1 1 d . . .
O6P O 0.7212(2) 0.57117(6) 0.82774(19) 0.0422(7) Uani 1 1 d . . .
O7P O 0.73708(19) 0.60895(6) 0.74107(18) 0.0388(7) Uani 1 1 d . . .
O8P O 0.69903(18) 0.61860(6) 0.85888(18) 0.0357(6) Uani 1 1 d . . .
Cu5 Cu 0.25297(3) 0.660027(12) 0.79615(3) 0.03978(12) Uani 1 1 d . . .
N9 N 0.17351(17) 0.68594(6) 0.81178(17) 0.0473(10) Uani 1 1 d G . .
C41 C 0.1528(2) 0.71041(7) 0.7752(2) 0.0678(17) Uani 1 1 d G . .
H41 H 0.1746 0.7156 0.7379 0.081 Uiso 1 1 calc R . .
C42 C 0.0996(3) 0.72709(7) 0.7944(3) 0.078(2) Uani 1 1 d G . .
H42 H 0.0857 0.7435 0.7700 0.093 Uiso 1 1 calc R . .
C43 C 0.0671(2) 0.71929(8) 0.8502(3) 0.0715(19) Uani 1 1 d G . .
H43 H 0.0314 0.7304 0.8631 0.086 Uiso 1 1 calc R . .
C44 C 0.0877(2) 0.69482(9) 0.8868(2) 0.0658(17) Uani 1 1 d G . .
H44 H 0.0660 0.6896 0.9241 0.079 Uiso 1 1 calc R . .
C45 C 0.14098(19) 0.67815(6) 0.86758(18) 0.0482(12) Uani 1 1 d G . .
N10 N 0.22333(17) 0.63986(6) 0.87618(16) 0.0461(9) Uani 1 1 d G . .
C46 C 0.16673(18) 0.65264(6) 0.90117(19) 0.0497(12) Uani 1 1 d G . .
C47 C 0.1383(2) 0.64036(8) 0.9548(2) 0.0686(18) Uani 1 1 d G . .
H47 H 0.1005 0.6489 0.9715 0.082 Uiso 1 1 calc R . .
C48 C 0.1666(2) 0.61531(9) 0.9833(2) 0.0686(17) Uani 1 1 d G . .
H48 H 0.1476 0.6071 1.0192 0.082 Uiso 1 1 calc R . .
C49 C 0.2232(2) 0.60253(7) 0.9584(2) 0.0665(16) Uani 1 1 d G . .
H49 H 0.2420 0.5858 0.9775 0.080 Uiso 1 1 calc R . .
C50 C 0.25155(19) 0.61481(7) 0.9048(2) 0.0553(13) Uani 1 1 d G . .
H50 H 0.2894 0.6063 0.8881 0.066 Uiso 1 1 calc R . .
Cu6 Cu 0.18969(4) 0.718098(12) 0.13008(3) 0.04325(13) Uani 1 1 d . . .
Cu7 Cu 0.12247(3) 0.762042(11) 0.21843(3) 0.03825(12) Uani 1 1 d . . .
Cu8 Cu 0.28429(3) 0.763414(11) 0.39811(3) 0.03522(11) Uani 1 1 d . . .
Cu9 Cu 0.39106(3) 0.713835(11) 0.26448(3) 0.03647(11) Uani 1 1 d . . .
O2O O 0.1058(2) 0.74274(8) 0.1263(2) 0.0494(8) Uani 1 1 d . . .
H2O H 0.0627 0.7341 0.1167 0.074 Uiso 1 1 d . . .
O3W O 0.37259(19) 0.73296(7) 0.4686(2) 0.0540(9) Uani 1 1 d D . .
H3WA H 0.3794 0.7187 0.4365 0.081 Uiso 1 1 d D . .
H3WB H 0.4261 0.7391 0.4841 0.081 Uiso 1 1 d D . .
O4W O 0.4749(2) 0.74386(7) 0.34137(19) 0.0571(9) Uani 1 1 d D . .
H4WA H 0.4462 0.7582 0.3536 0.086 Uiso 1 1 d D . .
H4WB H 0.5046 0.7377 0.3908 0.086 Uiso 1 1 d D . .
N11 N 0.25620(18) 0.68896(6) 0.10816(17) 0.0454(9) Uani 1 1 d G . .
C51 C 0.2756(2) 0.66527(6) 0.14919(19) 0.0558(13) Uani 1 1 d G . .
H51 H 0.2550 0.6617 0.1885 0.067 Uiso 1 1 calc R . .
C52 C 0.3259(3) 0.64694(6) 0.1315(2) 0.0684(17) Uani 1 1 d G . .
H52 H 0.3389 0.6311 0.1589 0.082 Uiso 1 1 calc R . .
C53 C 0.3567(2) 0.65229(7) 0.0727(3) 0.075(2) Uani 1 1 d G . .
H53 H 0.3903 0.6400 0.0609 0.090 Uiso 1 1 calc R . .
C54 C 0.3373(2) 0.67598(8) 0.0317(2) 0.0629(16) Uani 1 1 d G . .
H54 H 0.3579 0.6796 -0.0076 0.076 Uiso 1 1 calc R . .
C55 C 0.2870(2) 0.69431(6) 0.04942(17) 0.0465(11) Uani 1 1 d G . .
N12 N 0.2096(2) 0.73376(7) 0.03901(17) 0.0508(10) Uani 1 1 d G . .
C56 C 0.2622(2) 0.71915(6) 0.01270(19) 0.0521(13) Uani 1 1 d G . .
C57 C 0.2890(3) 0.72957(9) -0.0443(2) 0.0684(17) Uani 1 1 d G . .
H57 H 0.3241 0.7198 -0.0619 0.082 Uiso 1 1 calc R . .
C58 C 0.2633(3) 0.75459(10) -0.0750(2) 0.086(2) Uani 1 1 d G . .
H58 H 0.2812 0.7616 -0.1132 0.103 Uiso 1 1 calc R . .
C59 C 0.2108(4) 0.76919(7) -0.0487(3) 0.093(3) Uani 1 1 d G . .
H59 H 0.1936 0.7859 -0.0693 0.112 Uiso 1 1 calc R . .
C60 C 0.1839(3) 0.75878(7) 0.0083(2) 0.0714(18) Uani 1 1 d G . .
H60 H 0.1488 0.7686 0.0259 0.086 Uiso 1 1 calc R . .
N13 N 0.1136(2) 0.79020(6) 0.29071(19) 0.0485(10) Uani 1 1 d G . .
C61 C 0.1580(2) 0.81359(7) 0.3063(3) 0.0660(16) Uani 1 1 d G . .
H61 H 0.1939 0.8173 0.2804 0.079 Uiso 1 1 calc R . .
C62 C 0.1487(3) 0.83143(8) 0.3604(3) 0.100(3) Uani 1 1 d G . .
H62 H 0.1785 0.8471 0.3708 0.119 Uiso 1 1 calc R . .
C63 C 0.0951(3) 0.82588(10) 0.3990(3) 0.103(3) Uani 1 1 d G . .
H63 H 0.0889 0.8378 0.4353 0.123 Uiso 1 1 calc R . .
C64 C 0.0506(3) 0.80249(11) 0.3835(2) 0.091(3) Uani 1 1 d G . .
H64 H 0.0147 0.7988 0.4093 0.110 Uiso 1 1 calc R . .
C65 C 0.0599(2) 0.78464(7) 0.3293(2) 0.0536(13) Uani 1 1 d G . .
N14 N 0.03877(17) 0.74548(6) 0.25368(18) 0.0464(9) Uani 1 1 d G . .
C66 C 0.0191(2) 0.75998(7) 0.30923(19) 0.0518(13) Uani 1 1 d G . .
C67 C -0.0349(2) 0.74964(10) 0.3421(2) 0.077(2) Uani 1 1 d G . .
H67 H -0.0480 0.7593 0.3792 0.092 Uiso 1 1 calc R . .
C68 C -0.0693(2) 0.72479(11) 0.3193(3) 0.089(3) Uani 1 1 d G . .
H68 H -0.1055 0.7179 0.3413 0.106 Uiso 1 1 calc R . .
C69 C -0.0497(2) 0.71028(8) 0.2638(3) 0.084(2) Uani 1 1 d G . .
H69 H -0.0727 0.6937 0.2486 0.101 Uiso 1 1 calc R . .
C70 C 0.0043(2) 0.72063(7) 0.2310(2) 0.0622(15) Uani 1 1 d G . .
H70 H 0.0175 0.7109 0.1938 0.075 Uiso 1 1 calc R . .
N15 N 0.3353(2) 0.79421(7) 0.4645(2) 0.0510(10) Uani 1 1 d G . .
C71 C 0.4004(2) 0.80841(8) 0.4591(2) 0.0645(16) Uani 1 1 d G . .
H71 H 0.4197 0.8053 0.4187 0.077 Uiso 1 1 calc R . .
C72 C 0.4366(3) 0.82731(10) 0.5140(3) 0.080(2) Uani 1 1 d G . .
H72 H 0.4802 0.8368 0.5104 0.096 Uiso 1 1 calc R . .
C73 C 0.4078(3) 0.83200(11) 0.5744(3) 0.116(4) Uani 1 1 d G . .
H73 H 0.4321 0.8446 0.6112 0.140 Uiso 1 1 calc R . .
C74 C 0.3427(4) 0.81779(12) 0.5799(3) 0.099(3) Uani 1 1 d G . .
H74 H 0.3235 0.8209 0.6203 0.119 Uiso 1 1 calc R . .
C75 C 0.3065(2) 0.79890(9) 0.5250(3) 0.0680(17) Uani 1 1 d G . .
N16 N 0.22140(17) 0.76324(7) 0.47087(16) 0.0424(8) Uani 1 1 d G . .
C76 C 0.2402(2) 0.78323(7) 0.5258(2) 0.0611(15) Uani 1 1 d G . .
C77 C 0.1979(3) 0.78541(10) 0.5772(2) 0.090(3) Uani 1 1 d G . .
H77 H 0.2105 0.7988 0.6139 0.109 Uiso 1 1 calc R . .
C78 C 0.1369(3) 0.76759(11) 0.5736(2) 0.080(2) Uani 1 1 d G . .
H78 H 0.1087 0.7691 0.6079 0.096 Uiso 1 1 calc R . .
C79 C 0.1182(2) 0.74760(9) 0.5186(2) 0.0643(16) Uani 1 1 d G . .
H79 H 0.0774 0.7357 0.5162 0.077 Uiso 1 1 calc R . .
C80 C 0.16040(19) 0.74542(6) 0.46726(19) 0.0489(11) Uani 1 1 d G . .
H80 H 0.1478 0.7320 0.4305 0.059 Uiso 1 1 calc R . .
N17 N 0.46034(19) 0.68235(6) 0.3012(2) 0.0485(10) Uani 1 1 d G . .
C81 C 0.4611(3) 0.66689(8) 0.3639(2) 0.0702(18) Uani 1 1 d G . .
H81 H 0.4293 0.6716 0.3932 0.084 Uiso 1 1 calc R . .
C82 C 0.5094(3) 0.64443(9) 0.3826(3) 0.097(3) Uani 1 1 d G . .
H82 H 0.5099 0.6341 0.4245 0.116 Uiso 1 1 calc R . .
C83 C 0.5569(3) 0.63743(8) 0.3388(3) 0.095(3) Uani 1 1 d G . .
H83 H 0.5892 0.6224 0.3513 0.114 Uiso 1 1 calc R . .
C84 C 0.5562(3) 0.65289(8) 0.2762(3) 0.084(2) Uani 1 1 d G . .
H84 H 0.5880 0.6482 0.2468 0.101 Uiso 1 1 calc R . .
C85 C 0.5079(2) 0.67534(7) 0.2574(2) 0.0530(13) Uani 1 1 d G . .
N18 N 0.45029(16) 0.71396(6) 0.18827(15) 0.0408(8) Uani 1 1 d G . .
C86 C 0.50426(19) 0.69317(6) 0.19685(18) 0.0483(11) Uani 1 1 d G . .
C87 C 0.5490(2) 0.69107(7) 0.1477(2) 0.0633(16) Uani 1 1 d G . .
H87 H 0.5851 0.6772 0.1534 0.076 Uiso 1 1 calc R . .
C88 C 0.5398(2) 0.70975(8) 0.0899(2) 0.0643(16) Uani 1 1 d G . .
H88 H 0.5697 0.7083 0.0570 0.077 Uiso 1 1 calc R . .
C89 C 0.4858(2) 0.73053(7) 0.08135(18) 0.0552(13) Uani 1 1 d G . .
H89 H 0.4796 0.7430 0.0427 0.066 Uiso 1 1 calc R . .
C90 C 0.44106(18) 0.73264(6) 0.13052(18) 0.0468(11) Uani 1 1 d G . .
H90 H 0.4049 0.7465 0.1248 0.056 Uiso 1 1 calc R . .
N1C N 0.2054(3) 0.66939(8) 0.5708(2) 0.0420(9) Uani 1 1 d . . .
N3C N 0.2598(3) 0.67796(9) 0.7020(2) 0.0447(9) Uani 1 1 d . . .
N4C N 0.3494(4) 0.71243(11) 0.7462(3) 0.0679(14) Uani 1 1 d D . .
H4E H 0.371(4) 0.7046(5) 0.7913(14) 0.102 Uiso 1 1 d D . .
H4F H 0.342(4) 0.7296(5) 0.754(2) 0.102 Uiso 1 1 d D . .
C2C C 0.2111(3) 0.66304(10) 0.6448(3) 0.0409(10) Uani 1 1 d . . .
O2C O 0.1740(2) 0.64453(8) 0.6617(2) 0.0497(8) Uani 1 1 d . . .
C4C C 0.3038(3) 0.69890(10) 0.6864(3) 0.0474(11) Uani 1 1 d D . .
C5C C 0.2965(4) 0.70520(11) 0.6117(3) 0.0557(13) Uani 1 1 d . . .
H5C H 0.3236 0.7197 0.6004 0.067 Uiso 1 1 calc R . .
C6C C 0.2491(3) 0.68994(10) 0.5557(3) 0.0451(11) Uani 1 1 d . . .
H6C H 0.2460 0.6935 0.5056 0.054 Uiso 1 1 calc R . .
C1'C C 0.1553(3) 0.65308(9) 0.5072(3) 0.0388(9) Uani 1 1 d . . .
H1'C H 0.1357 0.6372 0.5269 0.047 Uiso 1 1 calc R . .
C2'C C 0.0856(3) 0.66857(9) 0.4521(3) 0.0397(9) Uani 1 1 d . . .
H2'C H 0.1002 0.6873 0.4487 0.048 Uiso 1 1 calc R . .
C3'C C 0.0762(3) 0.65413(10) 0.3765(3) 0.0439(11) Uani 1 1 d . . .
H3'C H 0.0572 0.6666 0.3337 0.053 Uiso 1 1 calc R . .
C4'C C 0.1597(3) 0.64450(9) 0.3837(2) 0.0385(9) Uani 1 1 d . . .
H4'C H 0.1564 0.6258 0.3666 0.046 Uiso 1 1 calc R . .
C5'C C 0.2038(3) 0.66033(10) 0.3398(3) 0.0474(11) Uani 1 1 d . . .
H5'5 H 0.2579 0.6540 0.3528 0.057 Uiso 1 1 calc R . .
H5'6 H 0.1788 0.6578 0.2857 0.057 Uiso 1 1 calc R . .
O1'C O 0.2051(2) 0.64519(7) 0.46387(18) 0.0420(7) Uani 1 1 d . . .
O2'C O 0.0183(2) 0.66690(9) 0.4756(3) 0.0690(12) Uani 1 1 d . . .
H2'3 H -0.0180 0.6752 0.4459 0.103 Uiso 1 1 calc R . .
O3'C O 0.0247(3) 0.63194(8) 0.3671(2) 0.0577(10) Uani 1 1 d . . .
H3'3 H -0.0200 0.6372 0.3631 0.086 Uiso 1 1 calc R . .
P3 P 0.23485(6) 0.70876(2) 0.30651(6) 0.0321(2) Uani 1 1 d . . .
O9P O 0.1884(2) 0.70221(7) 0.22503(18) 0.0426(7) Uani 1 1 d . . .
O10P O 0.21540(18) 0.73648(6) 0.33073(18) 0.0354(6) Uani 1 1 d . . .
O11P O 0.32380(19) 0.70381(6) 0.32652(19) 0.0395(7) Uani 1 1 d . . .
O12P O 0.20322(19) 0.68849(6) 0.35835(18) 0.0356(6) Uani 1 1 d . . .
N1D N 0.5915(2) 0.80892(9) 0.2251(2) 0.0430(9) Uani 1 1 d . . .
N3D N 0.7291(2) 0.80618(9) 0.2920(2) 0.0423(9) Uani 1 1 d . . .
N4D N 0.7791(3) 0.77287(11) 0.3796(3) 0.0606(12) Uani 1 1 d D . .
H4G H 0.8272(11) 0.7793(11) 0.392(4) 0.091 Uiso 1 1 d D . .
H4H H 0.7740(14) 0.7600(12) 0.411(3) 0.091 Uiso 1 1 d D . .
C2D C 0.6668(3) 0.81982(10) 0.2414(3) 0.0406(10) Uani 1 1 d . . .
O2D O 0.6807(2) 0.84075(7) 0.2130(2) 0.0470(8) Uani 1 1 d . . .
C4D C 0.7172(3) 0.78404(12) 0.3281(3) 0.0498(12) Uani 1 1 d D . .
C5D C 0.6394(3) 0.77323(12) 0.3124(3) 0.0527(13) Uani 1 1 d . . .
H5D H 0.6306 0.7578 0.3365 0.063 Uiso 1 1 calc R . .
C6D C 0.5789(3) 0.78629(11) 0.2612(3) 0.0496(12) Uani 1 1 d . . .
H6D H 0.5278 0.7797 0.2506 0.059 Uiso 1 1 calc R . .
C1'D C 0.5237(3) 0.82274(11) 0.1718(3) 0.0448(11) Uani 1 1 d . . .
H1'D H 0.5418 0.8388 0.1516 0.054 Uiso 1 1 calc R . .
C2'D C 0.4743(3) 0.80506(11) 0.1056(3) 0.0460(11) Uani 1 1 d . . .
H2'D H 0.4699 0.7871 0.1249 0.055 Uiso 1 1 calc R . .
C3'D C 0.3934(3) 0.81873(12) 0.0843(3) 0.0513(13) Uani 1 1 d . . .
H3'D H 0.3505 0.8058 0.0651 0.062 Uiso 1 1 calc R . .
C4'D C 0.3919(3) 0.83123(10) 0.1602(3) 0.0479(11) Uani 1 1 d . . .
H4'D H 0.3758 0.8500 0.1516 0.057 Uiso 1 1 calc R . .
C5'D C 0.3372(3) 0.81678(10) 0.1972(4) 0.0499(12) Uani 1 1 d . . .
H5'7 H 0.3466 0.8234 0.2485 0.060 Uiso 1 1 calc R . .
H5'8 H 0.2825 0.8203 0.1683 0.060 Uiso 1 1 calc R . .
O1'D O 0.4720(2) 0.83001(9) 0.2115(2) 0.0544(9) Uani 1 1 d . . .
O2'D O 0.5047(3) 0.80314(11) 0.0451(2) 0.0685(12) Uani 1 1 d . . .
H2'4 H 0.5478 0.7957 0.0593 0.103 Uiso 1 1 calc R . .
O3'D O 0.3884(3) 0.83983(11) 0.0307(3) 0.0725(13) Uani 1 1 d . . .
H3'4 H 0.3448 0.8469 0.0200 0.109 Uiso 1 1 calc R . .
P4 P 0.30177(7) 0.76955(2) 0.23581(7) 0.0344(2) Uani 1 1 d . . .
O13P O 0.2168(2) 0.77819(7) 0.2041(2) 0.0434(7) Uani 1 1 d . . .
O14P O 0.3356(2) 0.77327(7) 0.32245(19) 0.0433(7) Uani 1 1 d . . .
O15P O 0.31624(19) 0.74168(6) 0.20946(18) 0.0381(7) Uani 1 1 d . . .
O16P O 0.3523(2) 0.78881(7) 0.1989(2) 0.0428(7) Uani 1 1 d . . .
Cu10 Cu 0.82062(3) 0.831075(12) 0.30223(3) 0.04044(12) Uani 1 1 d . . .
N19 N 0.89120(19) 0.86007(6) 0.28751(18) 0.0483(10) Uani 1 1 d G . .
C91 C 0.9010(3) 0.88502(7) 0.3225(2) 0.0704(18) Uani 1 1 d G . .
H91 H 0.8736 0.8892 0.3562 0.085 Uiso 1 1 calc R . .
C92 C 0.9519(3) 0.90366(6) 0.3071(3) 0.080(2) Uani 1 1 d G . .
H92 H 0.9585 0.9204 0.3305 0.095 Uiso 1 1 calc R . .
C93 C 0.9929(3) 0.89736(8) 0.2567(3) 0.077(2) Uani 1 1 d G . .
H93 H 1.0269 0.9098 0.2464 0.092 Uiso 1 1 calc R . .
C94 C 0.9830(2) 0.87241(8) 0.2217(2) 0.0590(14) Uani 1 1 d G . .
H94 H 1.0105 0.8682 0.1880 0.071 Uiso 1 1 calc R . .
C95 C 0.9322(2) 0.85377(6) 0.23712(19) 0.0452(11) Uani 1 1 d G . .
N20 N 0.86166(17) 0.81294(6) 0.22635(15) 0.0413(8) Uani 1 1 d G . .
C96 C 0.91592(18) 0.82796(5) 0.20356(17) 0.0434(10) Uani 1 1 d G . .
C97 C 0.94859(19) 0.81762(7) 0.15047(19) 0.0524(12) Uani 1 1 d G . .
H97 H 0.9849 0.8277 0.1352 0.063 Uiso 1 1 calc R . .
C98 C 0.9270(2) 0.79226(7) 0.12018(19) 0.0579(14) Uani 1 1 d G . .
H98 H 0.9488 0.7853 0.0847 0.069 Uiso 1 1 calc R . .
C99 C 0.8727(2) 0.77724(5) 0.1430(2) 0.0567(13) Uani 1 1 d G . .
H99 H 0.8583 0.7603 0.1227 0.068 Uiso 1 1 calc R . .
C100 C 0.84006(19) 0.78758(6) 0.19606(18) 0.0483(11) Uani 1 1 d G . .
H100 H 0.8038 0.7775 0.2113 0.058 Uiso 1 1 calc R . .
Cu11 Cu 0.90426(4) 0.890559(12) 0.96800(3) 0.04145(13) Uani 1 1 d . . .
Cu12 Cu 0.94543(3) 0.933688(11) 0.85462(3) 0.03818(12) Uani 1 1 d . . .
Cu13 Cu 0.78097(3) 0.926830(11) 0.68613(3) 0.03676(11) Uani 1 1 d . . .
Cu14 Cu 0.69554(3) 0.876946(10) 0.83467(3) 0.03669(11) Uani 1 1 d . . .
O3O O 0.9759(2) 0.91719(8) 0.9518(2) 0.0482(8) Uani 1 1 d . A .
H3O H 1.0254 0.9149 0.9745 0.072 Uiso 1 1 d . . .
O5W O 0.70469(19) 0.89144(7) 0.6310(2) 0.0579(10) Uani 1 1 d D . .
H5WA H 0.7083 0.8777 0.6671 0.087 Uiso 1 1 d D . .
H5WB H 0.6509 0.8956 0.6199 0.087 Uiso 1 1 d D . .
O6W O 0.5976(2) 0.90223(7) 0.7458(2) 0.0648(11) Uani 1 1 d D . .
H6WA H 0.6176 0.9194 0.7407 0.097 Uiso 1 1 d D . .
H6WB H 0.5856 0.8963 0.6951 0.097 Uiso 1 1 d D . .
O7W O 1.0092(5) 0.8629(2) 1.0407(7) 0.070(2) Uani 0.666(6) 1 d P A 1
S16S S 1.1879(6) 0.9032(3) 1.1262(5) 0.372(10) Uani 0.666(6) 1 d PDU A 1
O46S O 1.1216(13) 0.9190(5) 1.1091(17) 0.472(15) Uani 0.666(6) 1 d PDU A 1
O47S O 1.2495(13) 0.9145(6) 1.1053(13) 0.385(14) Uani 0.666(6) 1 d PDU A 1
O48S O 1.1748(17) 0.8761(4) 1.1070(14) 0.446(14) Uani 0.666(6) 1 d PDU A 1
C16S C 1.2342(14) 0.9032(5) 1.2261(9) 0.392(15) Uani 0.666(6) 1 d PDU A 1
F46S F 1.1837(18) 0.8969(9) 1.2603(16) 0.488(17) Uani 0.666(6) 1 d PDU A 1
F47S F 1.2872(13) 0.8853(6) 1.2492(11) 0.405(16) Uani 0.666(6) 1 d PDU A 1
F48S F 1.2597(19) 0.9276(6) 1.2458(14) 0.435(16) Uani 0.666(6) 1 d PDU A 1
S15S S 1.1033(4) 0.86674(16) 1.0672(3) 0.093(2) Uani 0.334(6) 1 d PDU A 2
O43S O 1.0240(9) 0.8660(7) 1.0597(16) 0.127(9) Uani 0.334(6) 1 d PDU A 2
O44S O 1.1486(15) 0.8616(5) 1.1431(8) 0.143(8) Uani 0.334(6) 1 d PDU A 2
O45S O 1.1311(10) 0.8890(4) 1.0333(12) 0.112(5) Uani 0.334(6) 1 d PDU A 2
C15S C 1.1177(11) 0.8379(3) 1.0137(10) 0.115(5) Uani 0.334(6) 1 d PDU A 2
F43S F 1.0756(13) 0.8388(4) 0.9396(9) 0.144(6) Uani 0.334(6) 1 d PDU A 2
F44S F 1.1859(10) 0.8350(4) 1.0051(15) 0.159(8) Uani 0.334(6) 1 d PDU A 2
F45S F 1.0806(15) 0.8161(3) 1.0280(15) 0.194(8) Uani 0.334(6) 1 d PDU A 2
N21 N 0.83310(17) 0.86469(6) 0.99773(16) 0.0430(9) Uani 1 1 d G A .
C101 C 0.8143(2) 0.83904(6) 0.96852(18) 0.0507(12) Uani 1 1 d G . .
H101 H 0.8348 0.8327 0.9314 0.061 Uiso 1 1 calc R A .
C102 C 0.7648(2) 0.82290(6) 0.9947(2) 0.0649(16) Uani 1 1 d G A .
H102 H 0.7523 0.8057 0.9752 0.078 Uiso 1 1 calc R . .
C103 C 0.7341(2) 0.83241(8) 1.0502(2) 0.071(2) Uani 1 1 d G . .
H103 H 0.7010 0.8216 1.0677 0.085 Uiso 1 1 calc R A .
C104 C 0.7529(2) 0.85806(9) 1.07941(19) 0.0676(19) Uani 1 1 d G A .
H104 H 0.7324 0.8644 1.1165 0.081 Uiso 1 1 calc R . .
C105 C 0.8024(2) 0.87419(6) 1.05318(17) 0.0507(12) Uani 1 1 d G . .
N22 N 0.8822(2) 0.91196(7) 1.04999(19) 0.0541(11) Uani 1 1 d G A .
C106 C 0.8266(2) 0.90080(7) 1.0795(2) 0.0577(15) Uani 1 1 d G A .
C107 C 0.7995(3) 0.91529(11) 1.1304(3) 0.086(2) Uani 1 1 d G . .
H107 H 0.7623 0.9078 1.1502 0.104 Uiso 1 1 calc R A .
C108 C 0.8281(4) 0.94094(11) 1.1519(3) 0.098(3) Uani 1 1 d G A .
H108 H 0.8100 0.9506 1.1859 0.118 Uiso 1 1 calc R . .
C109 C 0.8837(4) 0.95211(8) 1.1224(3) 0.109(3) Uani 1 1 d G . .
H109 H 0.9029 0.9693 1.1367 0.131 Uiso 1 1 calc R A .
C110 C 0.9108(3) 0.93761(8) 1.0714(3) 0.078(2) Uani 1 1 d G A .
H110 H 0.9480 0.9451 1.0517 0.094 Uiso 1 1 calc R . .
N23 N 0.94243(17) 0.96105(5) 0.77353(15) 0.0413(9) Uani 1 1 d G A .
C111 C 0.89030(18) 0.98250(6) 0.75381(19) 0.0481(11) Uani 1 1 d G . .
H111 H 0.8540 0.9854 0.7798 0.058 Uiso 1 1 calc R A .
C112 C 0.8924(2) 0.99961(6) 0.6953(2) 0.0584(14) Uani 1 1 d G A .
H112 H 0.8575 1.0140 0.6821 0.070 Uiso 1 1 calc R . .
C113 C 0.9466(2) 0.99526(7) 0.65648(18) 0.0584(14) Uani 1 1 d G . .
H113 H 0.9479 1.0067 0.6173 0.070 Uiso 1 1 calc R A .
C114 C 0.99869(19) 0.97380(7) 0.67621(19) 0.0532(13) Uani 1 1 d G A .
H114 H 1.0349 0.9709 0.6502 0.064 Uiso 1 1 calc R . .
C115 C 0.99663(16) 0.95670(6) 0.73473(18) 0.0434(10) Uani 1 1 d G . .
N24 N 1.03217(17) 0.91962(6) 0.81950(17) 0.0425(9) Uani 1 1 d G A .
C116 C 1.04503(18) 0.93363(6) 0.75964(18) 0.0457(11) Uani 1 1 d G A .
C117 C 1.0997(2) 0.92424(8) 0.72618(19) 0.0579(14) Uani 1 1 d G . .
H117 H 1.1083 0.9336 0.6861 0.069 Uiso 1 1 calc R A .
C118 C 1.1415(2) 0.90084(8) 0.7526(2) 0.0691(17) Uani 1 1 d G A .
H118 H 1.1781 0.8946 0.7302 0.083 Uiso 1 1 calc R . .
C119 C 1.1286(2) 0.88683(7) 0.8124(3) 0.0706(18) Uani 1 1 d G . .
H119 H 1.1566 0.8712 0.8301 0.085 Uiso 1 1 calc R A .
C120 C 1.0740(2) 0.89622(6) 0.8459(2) 0.0628(15) Uani 1 1 d G A .
H120 H 1.0654 0.8868 0.8860 0.075 Uiso 1 1 calc R . .
N25 N 0.7243(2) 0.95597(6) 0.61748(19) 0.0502(10) Uani 1 1 d G . .
C121 C 0.6639(2) 0.97133(9) 0.6288(2) 0.0677(16) Uani 1 1 d G . .
H121 H 0.6446 0.9674 0.6687 0.081 Uiso 1 1 calc R . .
C122 C 0.6325(3) 0.99261(9) 0.5804(3) 0.085(2) Uani 1 1 d G . .
H122 H 0.5920 1.0029 0.5880 0.102 Uiso 1 1 calc R . .
C123 C 0.6614(3) 0.99853(9) 0.5208(3) 0.093(3) Uani 1 1 d G . .
H123 H 0.6403 1.0128 0.4884 0.112 Uiso 1 1 calc R . .
C124 C 0.7218(3) 0.98317(9) 0.5095(2) 0.082(2) Uani 1 1 d G . .
H124 H 0.7411 0.9871 0.4696 0.098 Uiso 1 1 calc R . .
C125 C 0.7532(2) 0.96189(8) 0.5578(2) 0.0563(14) Uani 1 1 d G . .
N26 N 0.84140(18) 0.92662(6) 0.61126(15) 0.0443(9) Uani 1 1 d G . .
C126 C 0.8172(2) 0.94555(7) 0.55360(18) 0.0507(12) Uani 1 1 d G . .
C127 C 0.8562(3) 0.94765(8) 0.49958(19) 0.0736(19) Uani 1 1 d G . .
H127 H 0.8400 0.9603 0.4610 0.088 Uiso 1 1 calc R . .
C128 C 0.9194(3) 0.93082(9) 0.5032(2) 0.0757(19) Uani 1 1 d G . .
H128 H 0.9455 0.9322 0.4671 0.091 Uiso 1 1 calc R . .
C129 C 0.9436(2) 0.91189(8) 0.5609(2) 0.0660(17) Uani 1 1 d G . .
H129 H 0.9859 0.9006 0.5633 0.079 Uiso 1 1 calc R . .
C130 C 0.9046(2) 0.90979(6) 0.61489(18) 0.0512(12) Uani 1 1 d G . .
H130 H 0.9208 0.8971 0.6535 0.061 Uiso 1 1 calc R . .
N27 N 0.64157(19) 0.84142(5) 0.8124(2) 0.0464(9) Uani 1 1 d G . .
C131 C 0.6530(2) 0.82238(7) 0.7621(2) 0.0659(16) Uani 1 1 d G . .
H131 H 0.6863 0.8261 0.7335 0.079 Uiso 1 1 calc R . .
C132 C 0.6146(3) 0.79782(7) 0.7546(3) 0.086(2) Uani 1 1 d G . .
H132 H 0.6223 0.7851 0.7210 0.104 Uiso 1 1 calc R . .
C133 C 0.5648(3) 0.79230(6) 0.7973(3) 0.079(2) Uani 1 1 d G . .
H133 H 0.5391 0.7759 0.7923 0.095 Uiso 1 1 calc R . .
C134 C 0.5534(3) 0.81134(7) 0.8476(3) 0.075(2) Uani 1 1 d G . .
H134 H 0.5200 0.8077 0.8762 0.090 Uiso 1 1 calc R . .
C135 C 0.5918(2) 0.83590(6) 0.8551(2) 0.0491(12) Uani 1 1 d G . .
N28 N 0.63043(17) 0.87912(5) 0.90442(17) 0.0397(8) Uani 1 1 d G . .
C136 C 0.5841(2) 0.85673(5) 0.90433(19) 0.0461(11) Uani 1 1 d G . .
C137 C 0.5368(2) 0.85591(6) 0.9514(2) 0.0619(15) Uani 1 1 d G . .
H137 H 0.5058 0.8409 0.9513 0.074 Uiso 1 1 calc R . .
C138 C 0.5359(2) 0.87748(7) 0.9985(2) 0.0699(18) Uani 1 1 d G . .
H138 H 0.5042 0.8769 1.0300 0.084 Uiso 1 1 calc R . .
C139 C 0.5822(3) 0.89986(6) 0.9986(2) 0.0611(15) Uani 1 1 d G . .
H139 H 0.5816 0.9143 1.0301 0.073 Uiso 1 1 calc R . .
C140 C 0.6295(2) 0.90068(5) 0.9516(2) 0.0484(11) Uani 1 1 d G . .
H140 H 0.6605 0.9157 0.9516 0.058 Uiso 1 1 calc R . .
N1E N 0.8676(2) 0.83497(8) 0.5289(2) 0.0411(8) Uani 1 1 d . . .
N3E N 0.8087(2) 0.84572(9) 0.3996(2) 0.0440(9) Uani 1 1 d . . .
N4E N 0.7047(3) 0.87602(12) 0.3615(3) 0.0665(14) Uani 1 1 d D . .
H4I H 0.693(4) 0.8717(13) 0.3127(7) 0.100 Uiso 1 1 d D . .
H4L H 0.666(3) 0.8858(14) 0.3677(14) 0.100 Uiso 1 1 d D . .
C2E C 0.8632(3) 0.83155(10) 0.4541(3) 0.0417(10) Uani 1 1 d . . .
O2E O 0.9046(2) 0.81499(9) 0.4334(2) 0.0524(9) Uani 1 1 d . . .
C4E C 0.7576(3) 0.86302(11) 0.4167(3) 0.0485(11) Uani 1 1 d D . .
C5E C 0.7619(4) 0.86633(12) 0.4949(3) 0.0526(13) Uani 1 1 d . . .
H5E H 0.7273 0.8778 0.5084 0.063 Uiso 1 1 calc R . .
C6E C 0.8165(4) 0.85270(10) 0.5476(3) 0.0492(12) Uani 1 1 d . . .
H6E H 0.8205 0.8551 0.5984 0.059 Uiso 1 1 calc R . .
C1'E C 0.9241(3) 0.81924(9) 0.5901(3) 0.0394(9) Uani 1 1 d . . .
H1'E H 0.9412 0.8034 0.5684 0.047 Uiso 1 1 calc R . .
C2'E C 0.9971(3) 0.83516(10) 0.6384(3) 0.0470(11) Uani 1 1 d . . .
H2'E H 0.9824 0.8539 0.6415 0.056 Uiso 1 1 calc R . .
C3'E C 1.0158(3) 0.82226(10) 0.7163(3) 0.0458(11) Uani 1 1 d . . .
H3'E H 1.0375 0.8355 0.7565 0.055 Uiso 1 1 calc R . .
C4'E C 0.9362(3) 0.81218(9) 0.7186(3) 0.0420(10) Uani 1 1 d . . .
H4'E H 0.9432 0.7938 0.7380 0.050 Uiso 1 1 calc R . .
C5'E C 0.8956(4) 0.82792(10) 0.7650(3) 0.0483(12) Uani 1 1 d . . .
H5'9 H 0.8439 0.8203 0.7587 0.058 Uiso 1 1 calc R . .
H5'X H 0.9263 0.8267 0.8184 0.058 Uiso 1 1 calc R . .
O1'E O 0.8837(2) 0.81141(7) 0.64049(19) 0.0436(7) Uani 1 1 d . . .
O2'E O 1.0625(3) 0.83379(12) 0.6101(3) 0.0771(14) Uani 1 1 d . . .
H2'5 H 1.0508 0.8409 0.5682 0.116 Uiso 1 1 calc R . .
O3'E O 1.0684(3) 0.80007(9) 0.7245(3) 0.0639(11) Uani 1 1 d . . .
H3'5 H 1.0454 0.7862 0.7286 0.096 Uiso 1 1 calc R . .
P5 P 0.85050(7) 0.87573(2) 0.79070(6) 0.0328(2) Uani 1 1 d . . .
O17P O 0.8984(2) 0.87202(7) 0.87275(18) 0.0413(7) Uani 1 1 d . A .
O18P O 0.85985(18) 0.90354(6) 0.75965(18) 0.0353(6) Uani 1 1 d . A .
O19P O 0.76311(19) 0.86788(6) 0.7732(2) 0.0405(7) Uani 1 1 d . A .
O20P O 0.8869(2) 0.85579(6) 0.74207(18) 0.0392(7) Uani 1 1 d . A .
N1F N 0.4706(3) 0.97580(9) 0.8461(3) 0.0480(10) Uani 1 1 d . . .
N3F N 0.3352(3) 0.97191(9) 0.7763(3) 0.0468(9) Uani 1 1 d . . .
N4F N 0.2904(3) 0.93676(11) 0.6939(3) 0.0679(14) Uani 1 1 d D . .
H4M H 0.248(2) 0.9458(6) 0.665(3) 0.102 Uiso 1 1 d D . .
H4N H 0.2980(16) 0.9245(12) 0.661(3) 0.102 Uiso 1 1 d D . .
C2F C 0.3958(3) 0.98668(9) 0.8247(3) 0.0427(10) Uani 1 1 d . . .
O2F O 0.3793(2) 1.00845(8) 0.8481(2) 0.0511(9) Uani 1 1 d . . .
C4F C 0.3491(4) 0.94883(11) 0.7452(3) 0.0545(13) Uani 1 1 d D . .
C5F C 0.4277(4) 0.93802(13) 0.7676(4) 0.0643(16) Uani 1 1 d . . .
H5F H 0.4377 0.9216 0.7486 0.077 Uiso 1 1 calc R . .
C6F C 0.4867(4) 0.95195(12) 0.8167(4) 0.0619(15) Uani 1 1 d . . .
H6F H 0.5382 0.9455 0.8306 0.074 Uiso 1 1 calc R . .
C1'F C 0.5379(3) 0.99173(10) 0.8963(3) 0.0425(10) Uani 1 1 d . . .
H1'F H 0.5187 1.0089 0.9090 0.051 Uiso 1 1 calc R . .
C2'F C 0.5847(3) 0.97697(10) 0.9691(3) 0.0457(11) Uani 1 1 d . . .
H2'F H 0.5877 0.9579 0.9579 0.055 Uiso 1 1 calc R . .
C3'F C 0.6679(3) 0.98956(10) 0.9880(3) 0.0433(10) Uani 1 1 d . . .
H3'F H 0.7078 0.9757 1.0080 0.052 Uiso 1 1 calc R . .
C4'F C 0.6710(3) 0.99853(10) 0.9100(3) 0.0446(10) Uani 1 1 d . . .
H4'F H 0.6853 1.0175 0.9137 0.054 Uiso 1 1 calc R . .
C5'F C 0.7281(3) 0.98397(9) 0.8796(3) 0.0448(11) Uani 1 1 d . . .
H5'Y H 0.7204 0.9894 0.8275 0.054 Uiso 1 1 calc R . .
H5'Z H 0.7819 0.9884 0.9096 0.054 Uiso 1 1 calc R . .
O1'F O 0.5921(2) 0.99604(8) 0.8556(2) 0.0494(8) Uani 1 1 d . . .
O2'F O 0.5463(3) 0.98012(12) 1.0244(3) 0.0737(13) Uani 1 1 d . . .
H2'6 H 0.5713 0.9723 1.0634 0.111 Uiso 1 1 calc R . .
O3'F O 0.6819(3) 1.01136(9) 1.0413(2) 0.0618(10) Uani 1 1 d . . .
H3'6 H 0.6799 1.0059 1.0823 0.093 Uiso 1 1 calc R . .
P6 P 0.76647(7) 0.93594(2) 0.84704(7) 0.0333(2) Uani 1 1 d . . .
O21P O 0.85007(19) 0.94682(6) 0.87271(19) 0.0392(7) Uani 1 1 d . A .
O22P O 0.7287(2) 0.93670(7) 0.76068(19) 0.0412(7) Uani 1 1 d . A .
O23P O 0.7578(2) 0.90883(6) 0.88076(19) 0.0388(7) Uani 1 1 d . A .
O24P O 0.7156(2) 0.95544(6) 0.8828(2) 0.0425(7) Uani 1 1 d . A .
Cu15 Cu 0.24034(4) 0.995886(13) 0.76150(3) 0.04321(13) Uani 1 1 d . . .
N29 N 0.2057(2) 0.97982(8) 0.84411(18) 0.0616(13) Uani 1 1 d G . .
C141 C 0.2364(3) 0.95658(8) 0.8837(3) 0.077(2) Uani 1 1 d G . .
H141 H 0.2761 0.9472 0.8718 0.093 Uiso 1 1 calc R . .
C142 C 0.2079(4) 0.94741(10) 0.9409(3) 0.100(3) Uani 1 1 d G . .
H142 H 0.2285 0.9319 0.9674 0.120 Uiso 1 1 calc R . .
C143 C 0.1487(4) 0.96146(13) 0.9587(2) 0.112(4) Uani 1 1 d G . .
H143 H 0.1296 0.9553 0.9970 0.135 Uiso 1 1 calc R . .
C144 C 0.1180(3) 0.98470(12) 0.9191(3) 0.096(3) Uani 1 1 d G . .
H144 H 0.0784 0.9941 0.9310 0.115 Uiso 1 1 calc R . .
C145 C 0.1465(2) 0.99388(8) 0.8618(2) 0.0635(17) Uani 1 1 d G . .
N30 N 0.15455(19) 1.02212(8) 0.7617(2) 0.0592(12) Uani 1 1 d G . .
C146 C 0.1192(2) 1.01690(9) 0.8173(2) 0.0664(18) Uani 1 1 d G . .
C147 C 0.0597(3) 1.03357(12) 0.8249(3) 0.087(3) Uani 1 1 d G . .
H147 H 0.0361 1.0301 0.8621 0.104 Uiso 1 1 calc R . .
C148 C 0.0355(2) 1.05547(11) 0.7769(4) 0.123(5) Uani 1 1 d G . .
H148 H -0.0043 1.0666 0.7820 0.148 Uiso 1 1 calc R . .
C149 C 0.0708(3) 1.06069(8) 0.7213(3) 0.093(3) Uani 1 1 d G . .
H149 H 0.0546 1.0753 0.6892 0.112 Uiso 1 1 calc R . .
C150 C 0.1303(2) 1.04401(9) 0.7137(2) 0.0696(17) Uani 1 1 d G . .
H150 H 0.1540 1.0475 0.6765 0.084 Uiso 1 1 calc R . .
O8W O 0.6397(3) 0.77410(11) 1.0859(3) 0.0804(14) Uani 1 1 d . . .
O9W O 0.7282(4) 0.73685(13) 1.1951(4) 0.0935(17) Uani 1 1 d . . .
O10W O -0.0481(5) 0.72007(15) 0.0567(4) 0.114(2) Uani 1 1 d . . .
O11W O 0.5612(5) 0.72143(13) 0.8452(5) 0.111(2) Uani 1 1 d . . .
O12W O 0.8003(5) 0.71191(16) 1.0929(6) 0.139(3) Uani 1 1 d . . .
O13W O 0.8172(6) 0.9885(2) 1.3319(7) 0.168(4) Uani 1 1 d . . .
O14W O 0.6763(7) 0.7506(2) 0.9662(5) 0.160(4) Uani 1 1 d . . .
O15W O 0.4371(6) 0.7465(2) 0.8906(6) 0.149(3) Uani 1 1 d . . .
O16W O 0.7174(8) 0.9927(2) 1.1895(7) 0.181(5) Uani 1 1 d . . .
O17W O 0.7112(7) 0.70967(16) 0.3259(6) 0.148(4) Uani 1 1 d . . .
O18W O 0.3588(8) 0.8930(3) 0.6320(8) 0.193(5) Uiso 1 1 d . . .
O19W O 0.6577(9) 0.9199(3) 0.4258(8) 0.197(5) Uiso 1 1 d . . .
O20W O 0.5252(8) 0.7314(3) 0.6890(8) 0.188(5) Uiso 1 1 d . . .
O21W O 0.4058(13) 0.7572(5) 0.6812(13) 0.300(10) Uiso 1 1 d . . .
O22W O 0.0110(10) 0.9967(3) 1.0453(9) 0.227(6) Uiso 1 1 d . . .
S2S S 0.45877(12) 0.57479(3) 1.05903(12) 0.0704(4) Uani 1 1 d . . .
O4S O 0.4448(6) 0.59938(12) 1.0290(5) 0.127(3) Uani 1 1 d . . .
O5S O 0.5415(6) 0.5706(3) 1.0767(9) 0.216(6) Uani 1 1 d . . .
O6S O 0.4144(7) 0.55336(14) 1.0261(4) 0.146(4) Uani 1 1 d . . .
C2S C 0.4490(6) 0.57701(15) 1.1523(5) 0.088(2) Uani 1 1 d . . .
F4S F 0.4808(7) 0.59696(14) 1.1899(4) 0.170(4) Uani 1 1 d . . .
F5S F 0.3714(5) 0.5814(2) 1.1451(5) 0.159(3) Uani 1 1 d . . .
F6S F 0.4717(7) 0.55503(14) 1.1917(3) 0.168(4) Uani 1 1 d . . .
S3S S 0.90541(10) 0.73000(3) 0.52146(9) 0.0583(3) Uani 1 1 d . . .
O7S O 0.8312(4) 0.72193(12) 0.4693(3) 0.0947(19) Uani 1 1 d . . .
O8S O 0.9334(3) 0.75568(9) 0.5046(3) 0.0701(12) Uani 1 1 d . . .
O9S O 0.9664(4) 0.70941(11) 0.5424(5) 0.105(2) Uani 1 1 d . . .
C3S C 0.8844(4) 0.73573(12) 0.6099(4) 0.0580(14) Uani 1 1 d . . .
F7S F 0.9429(4) 0.74535(15) 0.6633(3) 0.125(2) Uani 1 1 d . . .
F8S F 0.8288(4) 0.75389(10) 0.6013(4) 0.1067(18) Uani 1 1 d . . .
F9S F 0.8593(5) 0.71338(10) 0.6328(3) 0.114(2) Uani 1 1 d . . .
S4S S 1.12517(10) 0.54952(4) 1.10088(10) 0.0659(4) Uani 1 1 d . . .
O10S O 1.1718(4) 0.54880(16) 1.0495(4) 0.105(2) Uani 1 1 d . . .
O11S O 1.1008(5) 0.52315(12) 1.1158(4) 0.104(2) Uani 1 1 d . . .
O12S O 1.0624(3) 0.56903(12) 1.0870(3) 0.0893(17) Uani 1 1 d . . .
C4S C 1.1932(5) 0.5609(3) 1.1904(5) 0.109(4) Uani 1 1 d . . .
F10S F 1.1580(4) 0.5614(2) 1.2441(3) 0.147(3) Uani 1 1 d . . .
F11S F 1.2533(4) 0.5418(2) 1.2118(5) 0.168(4) Uani 1 1 d . . .
F12S F 1.2252(4) 0.58380(19) 1.1857(5) 0.152(3) Uani 1 1 d . . .
S5S S 0.19133(14) 0.55454(6) 0.57239(14) 0.0974(7) Uani 1 1 d . . .
O13S O 0.2737(5) 0.5516(2) 0.6064(5) 0.154(4) Uani 1 1 d . . .
O14S O 0.1613(4) 0.5768(3) 0.6012(6) 0.180(5) Uani 1 1 d . . .
O15S O 0.1509(10) 0.5317(3) 0.5692(7) 0.252(9) Uani 1 1 d . . .
C5S C 0.1815(7) 0.56339(18) 0.4760(6) 0.101(3) Uani 1 1 d . . .
F13S F 0.1050(6) 0.5684(3) 0.4368(5) 0.226(6) Uani 1 1 d . . .
F14S F 0.2069(6) 0.54523(15) 0.4392(4) 0.147(3) Uani 1 1 d . . .
F15S F 0.2212(9) 0.58481(17) 0.4746(7) 0.217(6) Uani 1 1 d . . .
C6S C 0.7599(5) 0.6179(2) 0.3040(6) 0.095(3) Uani 1 1 d D B .
F16S F 0.6922(5) 0.60805(15) 0.2554(4) 0.144(3) Uani 1 1 d . . .
F17S F 0.7374(4) 0.62290(16) 0.3652(4) 0.127(2) Uani 1 1 d . . .
F18S F 0.8110(6) 0.59968(16) 0.3254(9) 0.228(6) Uani 1 1 d . . .
S6S S 0.79430(11) 0.64694(5) 0.26949(11) 0.0784(5) Uani 1 1 d D . .
O16S O 0.8596(5) 0.6561(2) 0.3293(5) 0.085(4) Uani 0.69(2) 1 d PD B 1
O17S O 0.7279(5) 0.6651(3) 0.2527(10) 0.139(7) Uani 0.69(2) 1 d PD B 1
O18S O 0.8046(12) 0.6404(3) 0.2000(8) 0.155(8) Uani 0.69(2) 1 d PD B 1
O16B O 0.800(3) 0.6646(4) 0.3293(14) 0.165(17) Uani 0.31(2) 1 d PD B 2
O17B O 0.7352(12) 0.6505(7) 0.2035(10) 0.143(15) Uani 0.31(2) 1 d PD B 2
O18B O 0.8643(14) 0.6376(6) 0.258(2) 0.147(17) Uani 0.31(2) 1 d PD B 2
S7S S 0.60043(12) 0.75693(4) 0.53468(12) 0.0821(5) Uani 1 1 d . . .
O19S O 0.6119(5) 0.74207(14) 0.4734(4) 0.117(3) Uani 1 1 d . . .
O20S O 0.5176(4) 0.76137(16) 0.5279(6) 0.131(3) Uani 1 1 d . . .
O21S O 0.6483(4) 0.74941(16) 0.6089(4) 0.111(2) Uani 1 1 d . . .
C7S C 0.6362(6) 0.7915(2) 0.5243(6) 0.096(3) Uani 1 1 d . . .
F19S F 0.6317(5) 0.80657(14) 0.5759(4) 0.138(3) Uani 1 1 d . . .
F20S F 0.7094(4) 0.78972(17) 0.5178(5) 0.145(3) Uani 1 1 d . . .
F21S F 0.5916(5) 0.80145(14) 0.4588(4) 0.131(2) Uani 1 1 d . . .
S8S S 0.49630(11) 0.65811(4) 0.66354(12) 0.0738(4) Uani 1 1 d . . .
O22S O 0.5302(7) 0.68119(16) 0.6414(7) 0.162(4) Uani 1 1 d . . .
O23S O 0.4413(4) 0.66393(14) 0.7032(3) 0.0933(18) Uani 1 1 d . . .
O24S O 0.5520(3) 0.63730(14) 0.6955(3) 0.0930(18) Uani 1 1 d . . .
C8S C 0.4387(8) 0.6442(3) 0.5749(6) 0.117(4) Uani 1 1 d . . .
F22S F 0.3940(5) 0.6601(2) 0.5241(4) 0.164(3) Uani 1 1 d . . .
F23S F 0.4836(6) 0.6320(2) 0.5400(4) 0.195(5) Uani 1 1 d . . .
F24S F 0.3906(8) 0.6247(3) 0.5887(6) 0.219(6) Uani 1 1 d . . .
S9S S 0.51299(13) 0.56285(4) 0.43366(14) 0.0851(5) Uani 1 1 d DU . .
O25S O 0.5228(6) 0.53631(16) 0.4379(10) 0.247(7) Uani 1 1 d DU . .
O26S O 0.5456(7) 0.5686(3) 0.3714(7) 0.239(6) Uani 1 1 d DU . .
O27S O 0.5497(6) 0.5836(2) 0.4802(8) 0.213(6) Uani 1 1 d DU . .
C9S C 0.4135(5) 0.5736(2) 0.3865(7) 0.125(3) Uani 1 1 d DU . .
F25S F 0.4059(5) 0.5883(3) 0.3250(6) 0.218(4) Uani 1 1 d DU . .
F26S F 0.3631(5) 0.55639(19) 0.3702(8) 0.232(5) Uani 1 1 d DU . .
F27S F 0.3886(6) 0.5935(2) 0.4199(7) 0.212(4) Uani 1 1 d DU . .
S10S S 0.30095(14) 0.81852(5) 0.81669(12) 0.0908(6) Uani 1 1 d . . .
O28S O 0.3619(4) 0.81320(17) 0.8845(4) 0.110(2) Uani 1 1 d . . .
O29S O 0.2244(5) 0.8227(3) 0.8209(7) 0.174(5) Uani 1 1 d . . .
O30S O 0.3042(13) 0.8006(2) 0.7596(7) 0.273(11) Uani 1 1 d . . .
C10S C 0.3259(7) 0.8491(2) 0.7817(7) 0.104(3) Uani 1 1 d . . .
F28S F 0.3960(5) 0.8483(2) 0.7708(6) 0.196(5) Uani 1 1 d . . .
F29S F 0.3311(7) 0.86859(15) 0.8278(6) 0.168(3) Uani 1 1 d . . .
F30S F 0.2717(5) 0.85523(19) 0.7161(4) 0.166(4) Uani 1 1 d . . .
S11S S 1.15284(16) 0.88996(7) 0.53523(14) 0.1015(7) Uani 1 1 d . . .
O31S O 1.2169(5) 0.8698(2) 0.5386(6) 0.146(3) Uani 1 1 d . . .
O32S O 1.1580(7) 0.9088(3) 0.5874(6) 0.194(6) Uani 1 1 d . . .
O33S O 1.0802(4) 0.87604(13) 0.5099(5) 0.106(2) Uani 1 1 d . . .
C11S C 1.1727(11) 0.9080(2) 0.4586(7) 0.137(6) Uani 1 1 d . . .
F31S F 1.0999(6) 0.92582(15) 0.4402(7) 0.202(5) Uani 1 1 d . . .
F32S F 1.1573(8) 0.8976(2) 0.4008(5) 0.191(4) Uani 1 1 d . . .
F33S F 1.2299(5) 0.92480(15) 0.4783(5) 0.146(3) Uani 1 1 d . . .
S12S S 0.8579(2) 0.76384(6) 0.88990(18) 0.1097(8) Uani 1 1 d DU . .
O34S O 0.8126(7) 0.78553(19) 0.8561(8) 0.195(5) Uani 1 1 d DU . .
O35S O 0.8424(8) 0.7562(2) 0.9571(4) 0.169(4) Uani 1 1 d DU . .
O36S O 0.9382(6) 0.7642(3) 0.8997(9) 0.206(5) Uani 1 1 d DU . .
C12S C 0.8153(8) 0.7377(3) 0.8268(7) 0.165(4) Uani 1 1 d DU . .
F34S F 0.8544(9) 0.7152(2) 0.8477(9) 0.269(6) Uani 1 1 d DU . .
F35S F 0.7433(7) 0.7330(3) 0.8162(8) 0.261(6) Uani 1 1 d DU . .
F36S F 0.8255(11) 0.7435(4) 0.7633(6) 0.314(7) Uani 1 1 d DU . .
S13S S 0.6247(2) 0.93279(6) 1.21619(15) 0.1249(11) Uani 1 1 d DU . .
O37S O 0.6444(6) 0.9485(3) 1.2814(5) 0.178(4) Uani 1 1 d DU . .
O38S O 0.6200(9) 0.9475(2) 1.1507(6) 0.199(5) Uani 1 1 d DU . .
O39S O 0.6699(7) 0.90922(17) 1.2179(6) 0.164(4) Uani 1 1 d DU . .
C13S C 0.5282(6) 0.9201(2) 1.2070(6) 0.142(2) Uani 1 1 d DU . .
F37S F 0.4975(8) 0.9073(3) 1.1436(7) 0.261(5) Uani 1 1 d DU . .
F38S F 0.5291(6) 0.9045(3) 1.2627(6) 0.206(4) Uani 1 1 d DU . .
F39S F 0.4763(6) 0.9384(2) 1.2075(6) 0.206(4) Uani 1 1 d DU . .
S14S S 0.5020(3) 0.91111(9) 0.5264(3) 0.261(4) Uani 1 1 d DU . .
O40S O 0.4512(8) 0.9304(3) 0.5410(7) 0.301(6) Uani 1 1 d DU . .
O41S O 0.5629(6) 0.9233(3) 0.5069(8) 0.333(8) Uani 1 1 d DU . .
O42S O 0.5203(8) 0.88835(19) 0.5719(7) 0.312(9) Uani 1 1 d DU . .
C14S C 0.4415(6) 0.8979(2) 0.4354(6) 0.222(5) Uani 1 1 d DU . .
F40S F 0.4775(9) 0.8805(3) 0.4062(7) 0.292(5) Uani 1 1 d DU . .
F41S F 0.4250(7) 0.9151(2) 0.3805(5) 0.256(6) Uani 1 1 d DU . .
F42S F 0.3797(5) 0.8856(2) 0.4414(5) 0.208(4) Uani 1 1 d DU . .
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'
S S 0.1246 0.1234 '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
O1O Cu1 O5P 91.41(16) . .
O1O Cu1 N1 171.84(14) . .
O5P Cu1 N1 95.51(14) . .
O1O Cu1 N2 93.91(15) . .
O5P Cu1 N2 166.70(15) . .
N1 Cu1 N2 80.27(13) . .
O1O Cu2 O1P 87.84(16) . .
O1O Cu2 N4 98.97(14) . .
O1P Cu2 N4 171.73(15) . .
O1O Cu2 N3 159.77(15) . .
O1P Cu2 N3 94.35(14) . .
N4 Cu2 N3 80.90(12) . .
O2P Cu3 O6P 95.34(15) . .
O2P Cu3 N6 161.84(15) . .
O6P Cu3 N6 92.87(15) . .
O2P Cu3 N5 88.28(15) . .
O6P Cu3 N5 168.58(15) . .
N6 Cu3 N5 80.76(15) . .
O2P Cu3 O2W 103.35(16) . .
O6P Cu3 O2W 97.47(13) . .
N6 Cu3 O2W 91.58(16) . .
N5 Cu3 O2W 92.21(15) . .
O7P Cu4 O3P 94.10(13) . .
O7P Cu4 N8 168.33(13) . .
O3P Cu4 N8 91.85(12) . .
O7P Cu4 N7 91.28(12) . .
O3P Cu4 N7 167.33(13) . .
N8 Cu4 N7 80.97(11) . .
O7P Cu4 O1W 102.41(14) . .
O3P Cu4 O1W 97.65(12) . .
N8 Cu4 O1W 86.70(13) . .
N7 Cu4 O1W 92.38(13) . .
Cu2 O1O Cu1 112.41(17) . .
Cu2 O1O H1O 115.4 . .
Cu1 O1O H1O 115.1 . .
Cu4 O1W H1WA 104.0 . .
Cu4 O1W H1WB 120.1 . .
H1WA O1W H1WB 97.1 . .
Cu3 O2W H2WA 121.9 . .
Cu3 O2W H2WB 114.7 . .
H2WA O2W H2WB 99.6 . .
O1S S1S O2S 113.1(5) . .
O1S S1S O3S 115.8(4) . .
O2S S1S O3S 117.1(4) . .
O1S S1S C1S 103.6(4) . .
O2S S1S C1S 100.2(4) . .
O3S S1S C1S 104.2(3) . .
F1S C1S F2S 108.2(6) . .
F1S C1S F3S 107.6(7) . .
F2S C1S F3S 107.0(6) . .
F1S C1S S1S 111.2(5) . .
F2S C1S S1S 112.8(6) . .
F3S C1S S1S 109.8(5) . .
C1 N1 C5 120.0 . .
C1 N1 Cu1 124.47(16) . .
C5 N1 Cu1 115.29(16) . .
N1 C1 C2 120.0 . .
N1 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 C6 126.3(2) . .
N1 C5 C6 113.7(2) . .
C6 N2 C10 120.0 . .
C6 N2 Cu1 114.07(18) . .
C10 N2 Cu1 125.30(18) . .
C7 C6 N2 120.0 . .
C7 C6 C5 124.6(2) . .
N2 C6 C5 115.3(2) . .
C8 C7 C6 120.0 . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 N2 120.0 . .
C9 C10 H10 120.0 . .
N2 C10 H10 120.0 . .
C11 N3 C15 120.0 . .
C11 N3 Cu2 125.85(16) . .
C15 N3 Cu2 114.11(16) . .
N3 C11 C12 120.0 . .
N3 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 N3 120.0 . .
C14 C15 C16 125.3(2) . .
N3 C15 C16 114.6(2) . .
C16 N4 C20 120.0 . .
C16 N4 Cu2 115.20(16) . .
C20 N4 Cu2 124.26(16) . .
N4 C16 C17 120.0 . .
N4 C16 C15 114.9(2) . .
C17 C16 C15 125.1(2) . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 N4 120.0 . .
C19 C20 H20 120.0 . .
N4 C20 H20 120.0 . .
C21 N5 C25 120.0 . .
C21 N5 Cu3 125.0(2) . .
C25 N5 Cu3 115.0(2) . .
N5 C21 C22 120.0 . .
N5 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 N5 120.0 . .
C24 C25 C26 125.8(3) . .
N5 C25 C26 114.2(3) . .
C26 N6 C30 120.0 . .
C26 N6 Cu3 115.6(2) . .
C30 N6 Cu3 124.4(2) . .
N6 C26 C27 120.0 . .
N6 C26 C25 114.2(3) . .
C27 C26 C25 125.7(3) . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 N6 120.0 . .
C29 C30 H30 120.0 . .
N6 C30 H30 120.0 . .
C31 N7 C35 120.0 . .
C31 N7 Cu4 125.63(15) . .
C35 N7 Cu4 114.34(15) . .
C32 C31 N7 120.0 . .
C32 C31 H31 120.0 . .
N7 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 N7 120.0 . .
C34 C35 C36 124.7(2) . .
N7 C35 C36 115.3(2) . .
C36 N8 C40 120.0 . .
C36 N8 Cu4 114.92(14) . .
C40 N8 Cu4 125.04(14) . .
C37 C36 N8 120.0 . .
C37 C36 C35 125.6(2) . .
N8 C36 C35 114.4(2) . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 N8 120.0 . .
C39 C40 H40 120.0 . .
N8 C40 H40 120.0 . .
C2A N1A C6A 119.9(5) . .
C2A N1A C1'A 120.3(4) . .
C6A N1A C1'A 119.8(5) . .
C4A N3A C2A 122.5(5) . .
C4A N3A Cu15 135.6(4) . 2_646
C2A N3A Cu15 101.9(3) . 2_646
C4A N4A H4A 122.0(16) . .
C4A N4A H4B 122.0(16) . .
H4A N4A H4B 107(2) . .
O2A C2A N3A 119.8(5) . .
O2A C2A N1A 121.5(5) . .
N3A C2A N1A 118.7(4) . .
N4A C4A N3A 120.1(5) . .
N4A C4A C5A 120.7(5) . .
N3A C4A C5A 119.1(5) . .
C6A C5A C4A 118.3(5) . .
C6A C5A H5A 120.9 . .
C4A C5A H5A 120.9 . .
C5A C6A N1A 121.1(6) . .
C5A C6A H6A 119.5 . .
N1A C6A H6A 119.5 . .
O1'A C1'A N1A 106.2(4) . .
O1'A C1'A C2'A 104.9(4) . .
N1A C1'A C2'A 114.8(4) . .
O1'A C1'A H1'A 110.2 . .
N1A C1'A H1'A 110.2 . .
C2'A C1'A H1'A 110.2 . .
O2'A C2'A C1'A 107.6(5) . .
O2'A C2'A C3'A 115.8(5) . .
C1'A C2'A C3'A 103.3(5) . .
O2'A C2'A H2'A 109.9 . .
C1'A C2'A H2'A 109.9 . .
C3'A C2'A H2'A 109.9 . .
O3'A C3'A C4'A 107.6(5) . .
O3'A C3'A C2'A 113.1(5) . .
C4'A C3'A C2'A 102.9(4) . .
O3'A C3'A H3'A 111.0 . .
C4'A C3'A H3'A 111.0 . .
C2'A C3'A H3'A 111.0 . .
O1'A C4'A C5'A 107.6(5) . .
O1'A C4'A C3'A 108.0(4) . .
C5'A C4'A C3'A 117.9(5) . .
O1'A C4'A H4'A 107.7 . .
C5'A C4'A H4'A 107.7 . .
C3'A C4'A H4'A 107.7 . .
O4P C5'A C4'A 109.3(4) . .
O4P C5'A H5'1 109.8 . .
C4'A C5'A H5'1 109.8 . .
O4P C5'A H5'2 109.8 . .
C4'A C5'A H5'2 109.8 . .
H5'1 C5'A H5'2 108.3 . .
C1'A O1'A C4'A 108.6(4) . .
C2'A O2'A H2'1 109.5 . .
C3'A O3'A H3'1 109.5 . .
O1P P1 O3P 114.1(2) . .
O1P P1 O2P 113.1(2) . .
O3P P1 O2P 112.14(19) . .
O1P P1 O4P 105.32(18) . .
O3P P1 O4P 104.64(18) . .
O2P P1 O4P 106.65(19) . .
P1 O1P Cu2 130.9(2) . .
P1 O2P Cu3 126.6(2) . .
P1 O3P Cu4 127.9(2) . .
C5'A O4P P1 116.5(3) . .
C6B N1B C2B 119.7(4) . .
C6B N1B C1'B 119.3(4) . .
C2B N1B C1'B 120.5(4) . .
C4B N3B C2B 121.6(4) . .
C4B N3B Cu5 134.3(3) . .
C2B N3B Cu5 103.5(3) . .
C4B N4B H4C 124.2(15) . .
C4B N4B H4D 124.3(15) . .
H4C N4B H4D 108(2) . .
O2B C2B N3B 119.2(4) . .
O2B C2B N1B 122.6(4) . .
N3B C2B N1B 118.3(4) . .
N4B C4B N3B 118.8(5) . .
N4B C4B C5B 121.4(5) . .
N3B C4B C5B 119.8(4) . .
C6B C5B C4B 117.9(5) . .
C6B C5B H5B 121.1 . .
C4B C5B H5B 121.1 . .
C5B C6B N1B 122.1(5) . .
C5B C6B H6B 118.9 . .
N1B C6B H6B 118.9 . .
O1'B C1'B N1B 107.8(4) . .
O1'B C1'B C2'B 107.1(4) . .
N1B C1'B C2'B 115.0(4) . .
O1'B C1'B H1'B 108.9 . .
N1B C1'B H1'B 108.9 . .
C2'B C1'B H1'B 108.9 . .
O2'B C2'B C3'B 110.7(4) . .
O2'B C2'B C1'B 113.0(4) . .
C3'B C2'B C1'B 103.0(4) . .
O2'B C2'B H2'B 110.0 . .
C3'B C2'B H2'B 110.0 . .
C1'B C2'B H2'B 110.0 . .
O3'B C3'B C2'B 109.5(4) . .
O3'B C3'B C4'B 108.2(4) . .
C2'B C3'B C4'B 103.4(4) . .
O3'B C3'B H3'B 111.8 . .
C2'B C3'B H3'B 111.8 . .
C4'B C3'B H3'B 111.8 . .
O1'B C4'B C5'B 111.0(4) . .
O1'B C4'B C3'B 106.6(4) . .
C5'B C4'B C3'B 116.5(4) . .
O1'B C4'B H4'B 107.5 . .
C5'B C4'B H4'B 107.5 . .
C3'B C4'B H4'B 107.5 . .
O8P C5'B C4'B 112.2(4) . .
O8P C5'B H5'3 109.2 . .
C4'B C5'B H5'3 109.2 . .
O8P C5'B H5'4 109.2 . .
C4'B C5'B H5'4 109.2 . .
H5'3 C5'B H5'4 107.9 . .
C1'B O1'B C4'B 110.4(4) . .
C2'B O2'B H2'2 109.5 . .
C3'B O3'B H3'2 109.5 . .
O5P P2 O7P 114.44(19) . .
O5P P2 O6P 111.5(2) . .
O7P P2 O6P 112.77(19) . .
O5P P2 O8P 105.40(18) . .
O7P P2 O8P 107.14(17) . .
O6P P2 O8P 104.73(18) . .
P2 O5P Cu1 135.9(2) . .
P2 O6P Cu3 131.1(2) . .
P2 O7P Cu4 129.29(19) . .
C5'B O8P P2 116.4(3) . .
N10 Cu5 N3C 167.82(16) . .
N10 Cu5 N9 81.66(13) . .
N3C Cu5 N9 94.35(16) . .
N10 Cu5 N3B 94.48(15) . .
N3C Cu5 N3B 91.66(18) . .
N9 Cu5 N3B 167.81(16) . .
C41 N9 C45 120.0 . .
C41 N9 Cu5 126.05(18) . .
C45 N9 Cu5 113.87(18) . .
C42 C41 N9 120.0 . .
C42 C41 H41 120.0 . .
N9 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 N9 120.0 . .
C44 C45 C46 125.0(2) . .
N9 C45 C46 115.0(2) . .
C46 N10 C50 120.0 . .
C46 N10 Cu5 113.86(17) . .
C50 N10 Cu5 126.09(17) . .
C47 C46 N10 120.0 . .
C47 C46 C45 124.4(2) . .
N10 C46 C45 115.6(2) . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 N10 120.0 . .
C49 C50 H50 120.0 . .
N10 C50 H50 120.0 . .
O2O Cu6 O9P 93.69(16) . .
O2O Cu6 N12 93.52(15) . .
O9P Cu6 N12 170.87(15) . .
O2O Cu6 N11 164.64(15) . .
O9P Cu6 N11 93.63(14) . .
N12 Cu6 N11 80.73(13) . .
O2O Cu7 O13P 89.24(16) . .
O2O Cu7 N13 160.62(16) . .
O13P Cu7 N13 93.05(14) . .
O2O Cu7 N14 99.32(15) . .
O13P Cu7 N14 169.10(15) . .
N13 Cu7 N14 81.13(13) . .
O14P Cu8 O10P 93.19(14) . .
O14P Cu8 N15 91.33(14) . .
O10P Cu8 N15 169.40(14) . .
O14P Cu8 N16 164.93(14) . .
O10P Cu8 N16 93.11(12) . .
N15 Cu8 N16 80.31(13) . .
O14P Cu8 O3W 100.59(14) . .
O10P Cu8 O3W 95.05(12) . .
N15 Cu8 O3W 93.53(15) . .
N16 Cu8 O3W 92.47(14) . .
O11P Cu9 O15P 92.55(13) . .
O11P Cu9 N17 91.44(13) . .
O15P Cu9 N17 169.30(15) . .
O11P Cu9 N18 163.95(13) . .
O15P Cu9 N18 93.06(12) . .
N17 Cu9 N18 80.58(12) . .
O11P Cu9 O4W 101.68(14) . .
O15P Cu9 O4W 93.65(13) . .
N17 Cu9 O4W 95.27(14) . .
N18 Cu9 O4W 92.95(13) . .
Cu7 O2O Cu6 113.06(19) . .
Cu7 O2O H2O 108.8 . .
Cu6 O2O H2O 108.8 . .
Cu8 O3W H3WA 109.9 . .
Cu8 O3W H3WB 113.7 . .
H3WA O3W H3WB 96.8 . .
Cu9 O4W H4WA 110.5 . .
Cu9 O4W H4WB 116.4 . .
H4WA O4W H4WB 101.2 . .
C51 N11 C55 120.0 . .
C51 N11 Cu6 124.81(17) . .
C55 N11 Cu6 115.11(17) . .
N11 C51 C52 120.0 . .
N11 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C54 C55 N11 120.0 . .
C54 C55 C56 126.2(2) . .
N11 C55 C56 113.8(2) . .
C56 N12 C60 120.0 . .
C56 N12 Cu6 114.20(19) . .
C60 N12 Cu6 125.23(19) . .
N12 C56 C57 120.0 . .
N12 C56 C55 115.7(3) . .
C57 C56 C55 124.2(3) . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 N12 120.0 . .
C59 C60 H60 120.0 . .
N12 C60 H60 120.0 . .
C61 N13 C65 120.0 . .
C61 N13 Cu7 125.12(19) . .
C65 N13 Cu7 114.84(19) . .
C62 C61 N13 120.0 . .
C62 C61 H61 120.0 . .
N13 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C64 C65 N13 120.0 . .
C64 C65 C66 125.4(3) . .
N13 C65 C66 114.6(3) . .
C66 N14 C70 120.0 . .
C66 N14 Cu7 114.55(18) . .
C70 N14 Cu7 125.30(18) . .
N14 C66 C67 120.0 . .
N14 C66 C65 114.8(3) . .
C67 C66 C65 125.1(3) . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C67 120.0 . .
C69 C68 H68 120.0 . .
C67 C68 H68 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 N14 120.0 . .
C69 C70 H70 120.0 . .
N14 C70 H70 120.0 . .
C71 N15 C75 120.0 . .
C71 N15 Cu8 125.17(19) . .
C75 N15 Cu8 114.42(19) . .
C72 C71 N15 120.0 . .
C72 C71 H71 120.0 . .
N15 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
C74 C75 N15 120.0 . .
C74 C75 C76 124.2(3) . .
N15 C75 C76 115.8(3) . .
C76 N16 C80 120.0 . .
C76 N16 Cu8 115.63(16) . .
C80 N16 Cu8 124.33(16) . .
C77 C76 N16 120.0 . .
C77 C76 C75 126.5(3) . .
N16 C76 C75 113.4(3) . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 N16 120.0 . .
C79 C80 H80 120.0 . .
N16 C80 H80 120.0 . .
C81 N17 C85 120.0 . .
C81 N17 Cu9 124.68(17) . .
C85 N17 Cu9 115.25(18) . .
C82 C81 N17 120.0 . .
C82 C81 H81 120.0 . .
N17 C81 H81 120.0 . .
C81 C82 C83 120.0 . .
C81 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C84 C85 N17 120.0 . .
C84 C85 C86 125.1(2) . .
N17 C85 C86 114.8(2) . .
C86 N18 C90 120.0 . .
C86 N18 Cu9 114.47(15) . .
C90 N18 Cu9 125.53(15) . .
C87 C86 N18 120.0 . .
C87 C86 C85 125.3(2) . .
N18 C86 C85 114.7(2) . .
C88 C87 C86 120.0 . .
C88 C87 H87 120.0 . .
C86 C87 H87 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C90 C89 C88 120.0 . .
C90 C89 H89 120.0 . .
C88 C89 H89 120.0 . .
C89 C90 N18 120.0 . .
C89 C90 H90 120.0 . .
N18 C90 H90 120.0 . .
C6C N1C C2C 120.4(4) . .
C6C N1C C1'C 119.3(4) . .
C2C N1C C1'C 120.2(4) . .
C2C N3C C4C 120.8(4) . .
C2C N3C Cu5 103.7(3) . .
C4C N3C Cu5 135.3(3) . .
C4C N4C H4E 121.9(16) . .
C4C N4C H4F 122.8(16) . .
H4E N4C H4F 108(2) . .
O2C C2C N3C 118.2(4) . .
O2C C2C N1C 123.2(4) . .
N3C C2C N1C 118.6(4) . .
N4C C4C C5C 123.9(5) . .
N4C C4C N3C 116.4(5) . .
C5C C4C N3C 119.7(5) . .
C6C C5C C4C 118.7(5) . .
C6C C5C H5C 120.6 . .
C4C C5C H5C 120.6 . .
C5C C6C N1C 121.7(5) . .
C5C C6C H6C 119.2 . .
N1C C6C H6C 119.2 . .
O1'C C1'C N1C 105.8(4) . .
O1'C C1'C C2'C 106.3(4) . .
N1C C1'C C2'C 114.2(4) . .
O1'C C1'C H1'C 110.1 . .
N1C C1'C H1'C 110.1 . .
C2'C C1'C H1'C 110.1 . .
O2'C C2'C C3'C 113.4(4) . .
O2'C C2'C C1'C 110.7(4) . .
C3'C C2'C C1'C 101.7(4) . .
O2'C C2'C H2'C 110.3 . .
C3'C C2'C H2'C 110.3 . .
C1'C C2'C H2'C 110.3 . .
O3'C C3'C C4'C 109.9(4) . .
O3'C C3'C C2'C 111.1(4) . .
C4'C C3'C C2'C 104.1(4) . .
O3'C C3'C H3'C 110.5 . .
C4'C C3'C H3'C 110.5 . .
C2'C C3'C H3'C 110.5 . .
O1'C C4'C C5'C 108.6(4) . .
O1'C C4'C C3'C 107.3(4) . .
C5'C C4'C C3'C 116.2(4) . .
O1'C C4'C H4'C 108.1 . .
C5'C C4'C H4'C 108.1 . .
C3'C C4'C H4'C 108.1 . .
O12P C5'C C4'C 109.6(4) . .
O12P C5'C H5'5 109.8 . .
C4'C C5'C H5'5 109.8 . .
O12P C5'C H5'6 109.8 . .
C4'C C5'C H5'6 109.8 . .
H5'5 C5'C H5'6 108.2 . .
C1'C O1'C C4'C 109.6(3) . .
C2'C O2'C H2'3 109.5 . .
C3'C O3'C H3'3 109.5 . .
O9P P3 O10P 112.7(2) . .
O9P P3 O11P 114.11(19) . .
O10P P3 O11P 112.85(19) . .
O9P P3 O12P 105.91(18) . .
O10P P3 O12P 103.87(17) . .
O11P P3 O12P 106.42(18) . .
P3 O9P Cu6 131.2(2) . .
P3 O10P Cu8 130.40(19) . .
P3 O11P Cu9 126.3(2) . .
C5'C O12P P3 116.0(3) . .
C6D N1D C2D 120.8(4) . .
C6D N1D C1'D 119.4(4) . .
C2D N1D C1'D 119.7(4) . .
C4D N3D C2D 121.6(4) . .
C4D N3D Cu10 135.3(4) . .
C2D N3D Cu10 102.3(3) . .
C4D N4D H4G 124.1(14) . .
C4D N4D H4H 122.6(14) . .
H4G N4D H4H 112(2) . .
O2D C2D N3D 118.8(4) . .
O2D C2D N1D 123.3(5) . .
N3D C2D N1D 117.9(4) . .
N4D C4D N3D 118.5(5) . .
N4D C4D C5D 121.3(5) . .
N3D C4D C5D 120.3(5) . .
C6D C5D C4D 117.8(5) . .
C6D C5D H5D 121.1 . .
C4D C5D H5D 121.1 . .
C5D C6D N1D 121.5(5) . .
C5D C6D H6D 119.2 . .
N1D C6D H6D 119.2 . .
O1'D C1'D N1D 107.9(4) . .
O1'D C1'D C2'D 105.1(4) . .
N1D C1'D C2'D 114.1(4) . .
O1'D C1'D H1'D 109.9 . .
N1D C1'D H1'D 109.9 . .
C2'D C1'D H1'D 109.9 . .
O2'D C2'D C3'D 113.3(4) . .
O2'D C2'D C1'D 114.2(4) . .
C3'D C2'D C1'D 101.9(5) . .
O2'D C2'D H2'D 109.1 . .
C3'D C2'D H2'D 109.1 . .
C1'D C2'D H2'D 109.1 . .
O3'D C3'D C2'D 110.9(4) . .
O3'D C3'D C4'D 108.6(5) . .
C2'D C3'D C4'D 103.2(4) . .
O3'D C3'D H3'D 111.3 . .
C2'D C3'D H3'D 111.3 . .
C4'D C3'D H3'D 111.3 . .
O1'D C4'D C5'D 108.7(4) . .
O1'D C4'D C3'D 106.6(4) . .
C5'D C4'D C3'D 114.2(5) . .
O1'D C4'D H4'D 109.1 . .
C5'D C4'D H4'D 109.1 . .
C3'D C4'D H4'D 109.1 . .
O16P C5'D C4'D 109.3(4) . .
O16P C5'D H5'7 109.8 . .
C4'D C5'D H5'7 109.8 . .
O16P C5'D H5'8 109.8 . .
C4'D C5'D H5'8 109.8 . .
H5'7 C5'D H5'8 108.3 . .
C1'D O1'D C4'D 110.0(4) . .
C2'D O2'D H2'4 109.5 . .
C3'D O3'D H3'4 109.5 . .
O13P P4 O15P 112.8(2) . .
O13P P4 O14P 112.9(2) . .
O15P P4 O14P 113.22(19) . .
O13P P4 O16P 106.95(18) . .
O15P P4 O16P 103.69(18) . .
O14P P4 O16P 106.4(2) . .
P4 O13P Cu7 129.1(2) . .
P4 O14P Cu8 126.7(2) . .
P4 O15P Cu9 129.2(2) . .
C5'D O16P P4 118.1(3) . .
N19 Cu10 N20 81.18(12) . .
N19 Cu10 N3D 164.62(16) . .
N20 Cu10 N3D 96.79(15) . .
N19 Cu10 N3E 96.15(15) . .
N20 Cu10 N3E 163.60(16) . .
N3D Cu10 N3E 89.94(17) . .
C91 N19 C95 120.0 . .
C91 N19 Cu10 125.50(17) . .
C95 N19 Cu10 114.50(17) . .
C92 C91 N19 120.0 . .
C92 C91 H91 120.0 . .
N19 C91 H91 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 H92 120.0 . .
C93 C92 H92 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 N19 120.0 . .
C94 C95 C96 125.1(2) . .
N19 C95 C96 114.9(2) . .
C96 N20 C100 120.0 . .
C96 N20 Cu10 114.39(15) . .
C100 N20 Cu10 125.61(15) . .
N20 C96 C97 120.0 . .
N20 C96 C95 115.0(2) . .
C97 C96 C95 125.0(2) . .
C96 C97 C98 120.0 . .
C96 C97 H97 120.0 . .
C98 C97 H97 120.0 . .
C99 C98 C97 120.0 . .
C99 C98 H98 120.0 . .
C97 C98 H98 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C99 C100 N20 120.0 . .
C99 C100 H100 120.0 . .
N20 C100 H100 120.0 . .
O3O Cu11 O17P 92.07(15) . .
O3O Cu11 N22 92.70(15) . .
O17P Cu11 N22 165.48(16) . .
O3O Cu11 N21 173.03(14) . .
O17P Cu11 N21 94.76(13) . .
N22 Cu11 N21 81.00(13) . .
O3O Cu11 O7W 92.7(3) . .
O17P Cu11 O7W 92.6(3) . .
N22 Cu11 O7W 100.8(3) . .
N21 Cu11 O7W 85.6(3) . .
O3O Cu12 O21P 89.34(16) . .
O3O Cu12 N24 97.86(15) . .
O21P Cu12 N24 171.08(14) . .
O3O Cu12 N23 158.85(15) . .
O21P Cu12 N23 94.55(13) . .
N24 Cu12 N23 80.63(12) . .
O22P Cu13 N25 90.50(14) . .
O22P Cu13 O18P 93.12(13) . .
N25 Cu13 O18P 166.24(14) . .
O22P Cu13 N26 165.44(14) . .
N25 Cu13 N26 80.58(13) . .
O18P Cu13 N26 93.04(13) . .
O22P Cu13 O5W 99.39(14) . .
N25 Cu13 O5W 99.79(14) . .
O18P Cu13 O5W 92.71(12) . .
N26 Cu13 O5W 93.48(13) . .
O19P Cu14 O23P 94.20(13) . .
O19P Cu14 N28 169.17(13) . .
O23P Cu14 N28 92.20(12) . .
O19P Cu14 N27 91.05(13) . .
O23P Cu14 N27 166.83(14) . .
N28 Cu14 N27 80.91(12) . .
O19P Cu14 O6W 100.02(15) . .
O23P Cu14 O6W 93.60(13) . .
N28 Cu14 O6W 88.27(14) . .
N27 Cu14 O6W 97.38(14) . .
Cu12 O3O Cu11 116.13(18) . .
Cu12 O3O H3O 117.9 . .
Cu11 O3O H3O 117.3 . .
Cu13 O5W H5WA 110.5 . .
Cu13 O5W H5WB 110.7 . .
H5WA O5W H5WB 98.9 . .
Cu14 O6W H6WA 109.7 . .
Cu14 O6W H6WB 114.5 . .
H6WA O6W H6WB 99.2 . .
O46S S16S O47S 113.3(15) . .
O46S S16S O48S 115.9(15) . .
O47S S16S O48S 114.0(18) . .
O46S S16S C16S 108.9(15) . .
O47S S16S C16S 98.0(11) . .
O48S S16S C16S 104.6(12) . .
F47S C16S F46S 102.8(19) . .
F47S C16S F48S 114(2) . .
F46S C16S F48S 109(2) . .
F47S C16S S16S 113.7(14) . .
F46S C16S S16S 110.0(18) . .
F48S C16S S16S 107.5(15) . .
O43S S15S O44S 110.1(15) . .
O43S S15S O45S 117.4(14) . .
O44S S15S O45S 114.1(14) . .
O43S S15S C15S 103.9(14) . .
O44S S15S C15S 105.5(12) . .
O45S S15S C15S 104.4(10) . .
F44S C15S F45S 118.6(16) . .
F44S C15S F43S 97.1(16) . .
F45S C15S F43S 94.4(16) . .
F44S C15S S15S 117.4(14) . .
F45S C15S S15S 111.9(12) . .
F43S C15S S15S 113.7(14) . .
C101 N21 C105 120.0 . .
C101 N21 Cu11 125.65(17) . .
C105 N21 Cu11 114.34(17) . .
N21 C101 C102 120.0 . .
N21 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 N21 120.0 . .
C104 C105 C106 125.0(2) . .
N21 C105 C106 115.0(2) . .
C106 N22 C110 120.0 . .
C106 N22 Cu11 114.8(2) . .
C110 N22 Cu11 124.7(2) . .
N22 C106 C107 120.0 . .
N22 C106 C105 114.4(3) . .
C107 C106 C105 125.6(3) . .
C106 C107 C108 120.0 . .
C106 C107 H107 120.0 . .
C108 C107 H107 120.0 . .
C107 C108 C109 120.0 . .
C107 C108 H108 120.0 . .
C109 C108 H108 120.0 . .
C110 C109 C108 120.0 . .
C110 C109 H109 120.0 . .
C108 C109 H109 120.0 . .
C109 C110 N22 120.0 . .
C109 C110 H110 120.0 . .
N22 C110 H110 120.0 . .
C111 N23 C115 120.0 . .
C111 N23 Cu12 125.23(15) . .
C115 N23 Cu12 114.74(15) . .
N23 C111 C112 120.0 . .
N23 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C111 C112 C113 120.0 . .
C111 C112 H112 120.0 . .
C113 C112 H112 120.0 . .
C114 C113 C112 120.0 . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C113 C114 C115 120.0 . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C114 C115 N23 120.0 . .
C114 C115 C116 126.0(2) . .
N23 C115 C116 114.0(2) . .
C116 N24 C120 120.0 . .
C116 N24 Cu12 115.07(16) . .
C120 N24 Cu12 124.68(16) . .
N24 C116 C117 120.0 . .
N24 C116 C115 115.5(2) . .
C117 C116 C115 124.4(2) . .
C116 C117 C118 120.0 . .
C116 C117 H117 120.0 . .
C118 C117 H117 120.0 . .
C119 C118 C117 120.0 . .
C119 C118 H118 120.0 . .
C117 C118 H118 120.0 . .
C118 C119 C120 120.0 . .
C118 C119 H119 120.0 . .
C120 C119 H119 120.0 . .
C119 C120 N24 120.0 . .
C119 C120 H120 120.0 . .
N24 C120 H120 120.0 . .
C121 N25 C125 120.0 . .
C121 N25 Cu13 124.73(19) . .
C125 N25 Cu13 115.10(19) . .
C122 C121 N25 120.0 . .
C122 C121 H121 120.0 . .
N25 C121 H121 120.0 . .
C121 C122 C123 120.0 . .
C121 C122 H122 120.0 . .
C123 C122 H122 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C123 C124 C125 120.0 . .
C123 C124 H124 120.0 . .
C125 C124 H124 120.0 . .
C124 C125 N25 120.0 . .
C124 C125 C126 124.8(3) . .
N25 C125 C126 115.1(3) . .
C126 N26 C130 120.0 . .
C126 N26 Cu13 115.06(17) . .
C130 N26 Cu13 124.92(17) . .
C127 C126 N26 120.0 . .
C127 C126 C125 125.9(2) . .
N26 C126 C125 114.1(2) . .
C126 C127 C128 120.0 . .
C126 C127 H127 120.0 . .
C128 C127 H127 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H128 120.0 . .
C127 C128 H128 120.0 . .
C128 C129 C130 120.0 . .
C128 C129 H129 120.0 . .
C130 C129 H129 120.0 . .
C129 C130 N26 120.0 . .
C129 C130 H130 120.0 . .
N26 C130 H130 120.0 . .
C131 N27 C135 120.0 . .
C131 N27 Cu14 125.72(17) . .
C135 N27 Cu14 114.21(17) . .
C132 C131 N27 120.0 . .
C132 C131 H131 120.0 . .
N27 C131 H131 120.0 . .
C131 C132 C133 120.0 . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
C134 C133 C132 120.0 . .
C134 C133 H133 120.0 . .
C132 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C134 C135 N27 120.0 . .
C134 C135 C136 124.6(2) . .
N27 C135 C136 115.4(2) . .
C136 N28 C140 120.0 . .
C136 N28 Cu14 114.99(15) . .
C140 N28 Cu14 125.01(15) . .
C137 C136 N28 120.0 . .
C137 C136 C135 125.6(2) . .
N28 C136 C135 114.4(2) . .
C136 C137 C138 120.0 . .
C136 C137 H137 120.0 . .
C138 C137 H137 120.0 . .
C139 C138 C137 120.0 . .
C139 C138 H138 120.0 . .
C137 C138 H138 120.0 . .
C138 C139 C140 120.0 . .
C138 C139 H139 120.0 . .
C140 C139 H139 120.0 . .
C139 C140 N28 120.0 . .
C139 C140 H140 120.0 . .
N28 C140 H140 120.0 . .
C2E N1E C6E 119.8(4) . .
C2E N1E C1'E 121.0(4) . .
C6E N1E C1'E 119.2(4) . .
C2E N3E C4E 122.1(4) . .
C2E N3E Cu10 103.0(3) . .
C4E N3E Cu10 134.7(4) . .
C4E N4E H4I 123.1(15) . .
C4E N4E H4L 124.6(16) . .
H4I N4E H4L 109(2) . .
O2E C2E N3E 118.1(4) . .
O2E C2E N1E 122.8(5) . .
N3E C2E N1E 119.0(4) . .
N4E C4E N3E 119.8(5) . .
N4E C4E C5E 121.6(5) . .
N3E C4E C5E 118.6(5) . .
C6E C5E C4E 118.5(5) . .
C6E C5E H5E 120.7 . .
C4E C5E H5E 120.7 . .
C5E C6E N1E 121.9(5) . .
C5E C6E H6E 119.0 . .
N1E C6E H6E 119.0 . .
O1'E C1'E N1E 106.8(4) . .
O1'E C1'E C2'E 105.8(4) . .
N1E C1'E C2'E 114.6(4) . .
O1'E C1'E H1'E 109.8 . .
N1E C1'E H1'E 109.8 . .
C2'E C1'E H1'E 109.8 . .
O2'E C2'E C3'E 111.7(5) . .
O2'E C2'E C1'E 113.5(5) . .
C3'E C2'E C1'E 103.1(4) . .
O2'E C2'E H2'E 109.5 . .
C3'E C2'E H2'E 109.5 . .
C1'E C2'E H2'E 109.5 . .
O3'E C3'E C4'E 109.1(4) . .
O3'E C3'E C2'E 111.7(4) . .
C4'E C3'E C2'E 103.8(4) . .
O3'E C3'E H3'E 110.7 . .
C4'E C3'E H3'E 110.7 . .
C2'E C3'E H3'E 110.7 . .
O1'E C4'E C5'E 107.9(4) . .
O1'E C4'E C3'E 107.3(4) . .
C5'E C4'E C3'E 117.5(4) . .
O1'E C4'E H4'E 108.0 . .
C5'E C4'E H4'E 108.0 . .
C3'E C4'E H4'E 108.0 . .
O20P C5'E C4'E 111.1(4) . .
O20P C5'E H5'9 109.4 . .
C4'E C5'E H5'9 109.4 . .
O20P C5'E H5'X 109.4 . .
C4'E C5'E H5'X 109.4 . .
H5'9 C5'E H5'X 108.0 . .
C1'E O1'E C4'E 110.5(4) . .
C2'E O2'E H2'5 109.5 . .
C3'E O3'E H3'5 109.5 . .
O17P P5 O18P 113.39(19) . .
O17P P5 O19P 113.4(2) . .
O18P P5 O19P 111.96(19) . .
O17P P5 O20P 106.82(18) . .
O18P P5 O20P 103.89(17) . .
O19P P5 O20P 106.48(18) . .
P5 O17P Cu11 134.7(2) . .
P5 O18P Cu13 130.41(19) . .
P5 O19P Cu14 125.9(2) . .
C5'E O20P P5 117.1(3) . .
C2F N1F C6F 122.1(5) . .
C2F N1F C1'F 119.0(4) . .
C6F N1F C1'F 118.7(4) . .
C4F N3F C2F 121.6(5) . .
C4F N3F Cu15 135.1(4) . .
C2F N3F Cu15 102.9(3) . .
C4F N4F H4M 122.2(17) . .
C4F N4F H4N 122.8(17) . .
H4M N4F H4N 102(2) . .
O2F C2F N1F 124.1(5) . .
O2F C2F N3F 118.1(5) . .
N1F C2F N3F 117.7(4) . .
N4F C4F N3F 119.3(6) . .
N4F C4F C5F 121.2(5) . .
N3F C4F C5F 119.5(5) . .
C6F C5F C4F 119.0(5) . .
C6F C5F H5F 120.5 . .
C4F C5F H5F 120.5 . .
C5F C6F N1F 119.8(6) . .
C5F C6F H6F 120.1 . .
N1F C6F H6F 120.1 . .
O1'F C1'F N1F 107.4(4) . .
O1'F C1'F C2'F 105.5(4) . .
N1F C1'F C2'F 113.6(4) . .
O1'F C1'F H1'F 110.1 . .
N1F C1'F H1'F 110.1 . .
C2'F C1'F H1'F 110.1 . .
O2'F C2'F C1'F 109.4(4) . .
O2'F C2'F C3'F 116.1(5) . .
C1'F C2'F C3'F 102.8(4) . .
O2'F C2'F H2'F 109.4 . .
C1'F C2'F H2'F 109.4 . .
C3'F C2'F H2'F 109.4 . .
O3'F C3'F C4'F 112.1(4) . .
O3'F C3'F C2'F 114.3(4) . .
C4'F C3'F C2'F 102.8(4) . .
O3'F C3'F H3'F 109.1 . .
C4'F C3'F H3'F 109.1 . .
C2'F C3'F H3'F 109.1 . .
O1'F C4'F C5'F 108.8(4) . .
O1'F C4'F C3'F 108.3(4) . .
C5'F C4'F C3'F 116.3(4) . .
O1'F C4'F H4'F 107.7 . .
C5'F C4'F H4'F 107.7 . .
C3'F C4'F H4'F 107.7 . .
O24P C5'F C4'F 109.4(4) . .
O24P C5'F H5'Y 109.8 . .
C4'F C5'F H5'Y 109.8 . .
O24P C5'F H5'Z 109.8 . .
C4'F C5'F H5'Z 109.8 . .
H5'Y C5'F H5'Z 108.2 . .
C1'F O1'F C4'F 108.5(4) . .
C2'F O2'F H2'6 109.5 . .
C3'F O3'F H3'6 109.5 . .
O21P P6 O23P 114.0(2) . .
O21P P6 O22P 112.74(19) . .
O23P P6 O22P 112.60(19) . .
O21P P6 O24P 106.19(18) . .
O23P P6 O24P 103.13(18) . .
O22P P6 O24P 107.24(19) . .
P6 O21P Cu12 130.59(19) . .
P6 O22P Cu13 125.6(2) . .
P6 O23P Cu14 131.0(2) . .
C5'F O24P P6 117.8(3) . .
N29 Cu15 N3A 167.90(17) . 2_656
N29 Cu15 N30 80.92(16) . .
N3A Cu15 N30 92.82(17) 2_656 .
N29 Cu15 N3F 96.00(17) . .
N3A Cu15 N3F 91.58(18) 2_656 .
N30 Cu15 N3F 171.55(17) . .
C141 N29 C145 120.0 . .
C141 N29 Cu15 125.2(2) . .
C145 N29 Cu15 114.8(2) . .
C142 C141 N29 120.0 . .
C142 C141 H141 120.0 . .
N29 C141 H141 120.0 . .
C141 C142 C143 120.0 . .
C141 C142 H142 120.0 . .
C143 C142 H142 120.0 . .
C142 C143 C144 120.0 . .
C142 C143 H143 120.0 . .
C144 C143 H143 120.0 . .
C145 C144 C143 120.0 . .
C145 C144 H144 120.0 . .
C143 C144 H144 120.0 . .
C144 C145 N29 120.0 . .
C144 C145 C146 125.0(3) . .
N29 C145 C146 115.0(3) . .
C146 N30 C150 120.0 . .
C146 N30 Cu15 113.6(2) . .
C150 N30 Cu15 126.4(2) . .
N30 C146 C147 120.0 . .
N30 C146 C145 115.7(3) . .
C147 C146 C145 124.3(3) . .
C148 C147 C146 120.0 . .
C148 C147 H147 120.0 . .
C146 C147 H147 120.0 . .
C149 C148 C147 120.0 . .
C149 C148 H148 120.0 . .
C147 C148 H148 120.0 . .
C148 C149 C150 120.0 . .
C148 C149 H149 120.0 . .
C150 C149 H149 120.0 . .
C149 C150 N30 120.0 . .
C149 C150 H150 120.0 . .
N30 C150 H150 120.0 . .
O4S S2S O6S 122.0(6) . .
O4S S2S O5S 106.0(8) . .
O6S S2S O5S 113.7(8) . .
O4S S2S C2S 106.4(4) . .
O6S S2S C2S 105.2(4) . .
O5S S2S C2S 101.2(7) . .
F4S C2S F6S 110.6(9) . .
F4S C2S F5S 101.3(9) . .
F6S C2S F5S 108.5(10) . .
F4S C2S S2S 115.0(8) . .
F6S C2S S2S 112.3(6) . .
F5S C2S S2S 108.5(7) . .
O7S S3S O8S 114.4(3) . .
O7S S3S O9S 115.8(4) . .
O8S S3S O9S 113.9(4) . .
O7S S3S C3S 104.2(3) . .
O8S S3S C3S 103.7(3) . .
O9S S3S C3S 102.6(4) . .
F7S C3S F8S 103.6(6) . .
F7S C3S F9S 110.2(6) . .
F8S C3S F9S 107.7(6) . .
F7S C3S S3S 114.0(5) . .
F8S C3S S3S 111.0(5) . .
F9S C3S S3S 110.1(4) . .
O11S S4S O12S 112.8(4) . .
O11S S4S O10S 112.0(4) . .
O12S S4S O10S 118.2(4) . .
O11S S4S C4S 105.5(5) . .
O12S S4S C4S 102.1(5) . .
O10S S4S C4S 104.6(4) . .
F12S C4S F10S 110.7(12) . .
F12S C4S F11S 108.0(9) . .
F10S C4S F11S 107.4(9) . .
F12S C4S S4S 113.5(7) . .
F10S C4S S4S 110.6(7) . .
F11S C4S S4S 106.3(9) . .
O15S S5S O14S 115.2(9) . .
O15S S5S O13S 113.6(11) . .
O14S S5S O13S 112.2(6) . .
O15S S5S C5S 106.4(6) . .
O14S S5S C5S 104.6(6) . .
O13S S5S C5S 103.5(6) . .
F15S C5S F14S 106.7(11) . .
F15S C5S F13S 107.6(11) . .
F14S C5S F13S 107.8(10) . .
F15S C5S S5S 110.0(8) . .
F14S C5S S5S 114.2(7) . .
F13S C5S S5S 110.3(10) . .
F18S C6S F17S 104.3(11) . .
F18S C6S F16S 110.7(10) . .
F17S C6S F16S 101.0(8) . .
F18S C6S S6S 114.0(8) . .
F17S C6S S6S 112.5(7) . .
F16S C6S S6S 113.3(8) . .
O17B S6S O18S 59.1(13) . .
O17B S6S O16B 118.3(18) . .
O18S S6S O16B 152.2(14) . .
O17B S6S O16S 152.5(16) . .
O18S S6S O16S 119.2(9) . .
O16B S6S O16S 48.4(16) . .
O17B S6S O18B 112.2(18) . .
O18S S6S O18B 53.1(14) . .
O16B S6S O18B 119(2) . .
O16S S6S O18B 71.3(17) . .
O17B S6S O17S 50.9(12) . .
O18S S6S O17S 106.5(11) . .
O16B S6S O17S 67.8(16) . .
O16S S6S O17S 112.6(8) . .
O18B S6S O17S 151.3(13) . .
O17B S6S C6S 100.0(14) . .
O18S S6S C6S 107.5(7) . .
O16B S6S C6S 100.2(12) . .
O16S S6S C6S 106.0(5) . .
O18B S6S C6S 102.1(12) . .
O17S S6S C6S 103.8(5) . .
O21S S7S O19S 116.1(5) . .
O21S S7S O20S 114.1(6) . .
O19S S7S O20S 113.8(5) . .
O21S S7S C7S 102.8(5) . .
O19S S7S C7S 105.1(5) . .
O20S S7S C7S 102.7(5) . .
F19S C7S F21S 108.2(10) . .
F19S C7S F20S 114.0(10) . .
F21S C7S F20S 105.1(9) . .
F19S C7S S7S 112.1(8) . .
F21S C7S S7S 108.4(7) . .
F20S C7S S7S 108.7(8) . .
O22S S8S O23S 114.0(5) . .
O22S S8S O24S 113.9(5) . .
O23S S8S O24S 115.7(3) . .
O22S S8S C8S 103.0(7) . .
O23S S8S C8S 105.3(5) . .
O24S S8S C8S 102.9(5) . .
F22S C8S F23S 104.9(9) . .
F22S C8S F24S 107.0(12) . .
F23S C8S F24S 105.9(13) . .
F22S C8S S8S 118.3(11) . .
F23S C8S S8S 111.6(9) . .
F24S C8S S8S 108.5(8) . .
O25S S9S O27S 133.0(8) . .
O25S S9S O26S 99.3(10) . .
O27S S9S O26S 96.7(10) . .
O25S S9S C9S 114.6(6) . .
O27S S9S C9S 106.5(5) . .
O26S S9S C9S 97.6(6) . .
F26S C9S F27S 108.7(11) . .
F26S C9S F25S 108.1(11) . .
F27S C9S F25S 91.5(10) . .
F26S C9S S9S 116.9(9) . .
F27S C9S S9S 115.0(8) . .
F25S C9S S9S 113.7(8) . .
O30S S10S O28S 110.6(8) . .
O30S S10S O29S 114.0(11) . .
O28S S10S O29S 118.0(6) . .
O30S S10S C10S 101.5(9) . .
O28S S10S C10S 106.2(5) . .
O29S S10S C10S 104.7(6) . .
F29S C10S F28S 104.4(12) . .
F29S C10S F30S 108.4(9) . .
F28S C10S F30S 108.5(9) . .
F29S C10S S10S 112.7(8) . .
F28S C10S S10S 112.8(7) . .
F30S C10S S10S 109.9(10) . .
O32S S11S O33S 115.8(5) . .
O32S S11S O31S 124.3(8) . .
O33S S11S O31S 106.7(5) . .
O32S S11S C11S 103.5(7) . .
O33S S11S C11S 111.6(6) . .
O31S S11S C11S 91.9(7) . .
F32S C11S F33S 119.9(14) . .
F32S C11S F31S 96.8(14) . .
F33S C11S F31S 103.1(9) . .
F32S C11S S11S 117.5(10) . .
F33S C11S S11S 115.9(9) . .
F31S C11S S11S 96.0(10) . .
O34S S12S O36S 118.9(8) . .
O34S S12S O35S 111.4(8) . .
O36S S12S O35S 111.6(9) . .
O34S S12S C12S 102.2(8) . .
O36S S12S C12S 108.0(7) . .
O35S S12S C12S 103.0(6) . .
F35S C12S F36S 109.4(14) . .
F35S C12S F34S 108.0(14) . .
F36S C12S F34S 104.5(12) . .
F35S C12S S12S 116.6(9) . .
F36S C12S S12S 106.6(11) . .
F34S C12S S12S 111.2(9) . .
O37S S13S O38S 112.7(8) . .
O37S S13S O39S 117.5(7) . .
O38S S13S O39S 109.5(6) . .
O37S S13S C13S 104.9(6) . .
O38S S13S C13S 108.1(7) . .
O39S S13S C13S 103.3(6) . .
F38S C13S F37S 108.7(13) . .
F38S C13S F39S 104.4(10) . .
F37S C13S F39S 104.7(11) . .
F38S C13S S13S 111.6(9) . .
F37S C13S S13S 112.3(9) . .
F39S C13S S13S 114.5(10) . .
O41S S14S O42S 117.5(9) . .
O41S S14S O40S 110.8(9) . .
O42S S14S O40S 119.1(11) . .
O41S S14S C14S 101.7(6) . .
O42S S14S C14S 102.9(5) . .
O40S S14S C14S 101.3(5) . .
F41S C14S F40S 97.9(12) . .
F41S C14S F42S 113.2(10) . .
F40S C14S F42S 105.1(12) . .
F41S C14S S14S 114.3(7) . .
F40S C14S S14S 113.8(8) . .
F42S C14S S14S 111.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1O 1.930(4) .
Cu1 O5P 1.940(3) .
Cu1 N1 2.005(2) .
Cu1 N2 2.007(2) .
Cu2 O1O 1.913(4) .
Cu2 O1P 1.948(3) .
Cu2 N4 1.976(2) .
Cu2 N3 2.016(2) .
Cu3 O2P 1.946(3) .
Cu3 O6P 1.964(3) .
Cu3 N6 1.978(3) .
Cu3 N5 1.999(3) .
Cu3 O2W 2.284(4) .
Cu4 O7P 1.939(3) .
Cu4 O3P 1.997(3) .
Cu4 N8 1.999(2) .
Cu4 N7 2.001(2) .
Cu4 O1W 2.347(4) .
O1O H1O 0.8509 .
O1W H1WA 0.9380 .
O1W H1WB 0.9445 .
O2W H2WA 0.9500 .
O2W H2WB 0.9428 .
S1S O1S 1.426(5) .
S1S O2S 1.429(6) .
S1S O3S 1.432(5) .
S1S C1S 1.811(7) .
C1S F1S 1.304(8) .
C1S F2S 1.317(8) .
C1S F3S 1.335(8) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 H1 0.9300 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.432(4) .
N2 C6 1.3900 .
N2 C10 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C7 H7 0.9300 .
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 H10 0.9300 .
N3 C11 1.3900 .
N3 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.424(4) .
N4 C16 1.3900 .
N4 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 H20 0.9300 .
N5 C21 1.3900 .
N5 C25 1.3900 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.434(5) .
N6 C26 1.3900 .
N6 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 H30 0.9300 .
N7 C31 1.3900 .
N7 C35 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.427(3) .
N8 C36 1.3900 .
N8 C40 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 H40 0.9300 .
N1A C2A 1.384(7) .
N1A C6A 1.392(7) .
N1A C1'A 1.481(7) .
N3A C4A 1.334(7) .
N3A C2A 1.346(7) .
N3A Cu15 2.011(4) 2_646
N4A C4A 1.333(8) .
N4A H4A 0.892(10) .
N4A H4B 0.892(10) .
C2A O2A 1.260(6) .
C4A C5A 1.447(9) .
C5A C6A 1.326(10) .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
C1'A O1'A 1.424(6) .
C1'A C2'A 1.516(8) .
C1'A H1'A 0.9800 .
C2'A O2'A 1.413(7) .
C2'A C3'A 1.526(8) .
C2'A H2'A 0.9800 .
C3'A O3'A 1.419(6) .
C3'A C4'A 1.519(9) .
C3'A H3'A 0.9800 .
C4'A O1'A 1.450(7) .
C4'A C5'A 1.509(7) .
C4'A H4'A 0.9800 .
C5'A O4P 1.452(6) .
C5'A H5'1 0.9700 .
C5'A H5'2 0.9700 .
O2'A H2'1 0.8200 .
O3'A H3'1 0.8200 .
P1 O1P 1.513(3) .
P1 O3P 1.518(3) .
P1 O2P 1.534(4) .
P1 O4P 1.619(3) .
N1B C6B 1.377(6) .
N1B C2B 1.390(6) .
N1B C1'B 1.465(6) .
N3B C4B 1.358(7) .
N3B C2B 1.373(6) .
N3B Cu5 2.009(4) .
N4B C4B 1.324(7) .
N4B H4C 0.884(10) .
N4B H4D 0.881(10) .
C2B O2B 1.239(6) .
C4B C5B 1.424(8) .
C5B C6B 1.346(8) .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C1'B O1'B 1.414(6) .
C1'B C2'B 1.539(7) .
C1'B H1'B 0.9800 .
C2'B O2'B 1.416(6) .
C2'B C3'B 1.527(6) .
C2'B H2'B 0.9800 .
C3'B O3'B 1.438(6) .
C3'B C4'B 1.538(7) .
C3'B H3'B 0.9800 .
C4'B O1'B 1.462(6) .
C4'B C5'B 1.509(6) .
C4'B H4'B 0.9800 .
C5'B O8P 1.440(5) .
C5'B H5'3 0.9700 .
C5'B H5'4 0.9700 .
O2'B H2'2 0.8200 .
O3'B H3'2 0.8200 .
P2 O5P 1.521(3) .
P2 O7P 1.524(3) .
P2 O6P 1.539(3) .
P2 O8P 1.616(3) .
Cu5 N10 1.996(2) .
Cu5 N3C 1.998(4) .
Cu5 N9 2.005(2) .
N9 C41 1.3900 .
N9 C45 1.3900 .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.429(4) .
N10 C46 1.3900 .
N10 C50 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C47 H47 0.9300 .
C48 C49 1.3900 .
C48 H48 0.9300 .
C49 C50 1.3900 .
C49 H49 0.9300 .
C50 H50 0.9300 .
Cu6 O2O 1.921(4) .
Cu6 O9P 1.937(3) .
Cu6 N12 1.990(3) .
Cu6 N11 1.998(2) .
Cu7 O2O 1.900(4) .
Cu7 O13P 1.955(3) .
Cu7 N13 1.982(2) .
Cu7 N14 1.987(2) .
Cu8 O14P 1.962(3) .
Cu8 O10P 1.978(3) .
Cu8 N15 2.002(3) .
Cu8 N16 2.005(2) .
Cu8 O3W 2.282(4) .
Cu9 O11P 1.968(3) .
Cu9 O15P 1.975(3) .
Cu9 N17 1.983(2) .
Cu9 N18 2.011(2) .
Cu9 O4W 2.275(4) .
O2O H2O 0.8516 .
O3W H3WA 0.9600 .
O3W H3WB 0.9566 .
O4W H4WA 0.9462 .
O4W H4WB 0.9548 .
N11 C51 1.3900 .
N11 C55 1.3900 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 C55 1.3900 .
C54 H54 0.9300 .
C55 C56 1.418(4) .
N12 C56 1.3900 .
N12 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C60 1.3900 .
C59 H59 0.9300 .
C60 H60 0.9300 .
N13 C61 1.3900 .
N13 C65 1.3900 .
C61 C62 1.3900 .
C61 H61 0.9300 .
C62 C63 1.3900 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 C65 1.3900 .
C64 H64 0.9300 .
C65 C66 1.419(5) .
N14 C66 1.3900 .
N14 C70 1.3900 .
C66 C67 1.3900 .
C67 C68 1.3900 .
C67 H67 0.9300 .
C68 C69 1.3900 .
C68 H68 0.9300 .
C69 C70 1.3900 .
C69 H69 0.9300 .
C70 H70 0.9300 .
N15 C71 1.3900 .
N15 C75 1.3900 .
C71 C72 1.3900 .
C71 H71 0.9300 .
C72 C73 1.3900 .
C72 H72 0.9300 .
C73 C74 1.3900 .
C73 H73 0.9300 .
C74 C75 1.3900 .
C74 H74 0.9300 .
C75 C76 1.422(4) .
N16 C76 1.3900 .
N16 C80 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C77 H77 0.9300 .
C78 C79 1.3900 .
C78 H78 0.9300 .
C79 C80 1.3900 .
C79 H79 0.9300 .
C80 H80 0.9300 .
N17 C81 1.3900 .
N17 C85 1.3900 .
C81 C82 1.3900 .
C81 H81 0.9300 .
C82 C83 1.3900 .
C82 H82 0.9300 .
C83 C84 1.3900 .
C83 H83 0.9300 .
C84 C85 1.3900 .
C84 H84 0.9300 .
C85 C86 1.418(4) .
N18 C86 1.3900 .
N18 C90 1.3900 .
C86 C87 1.3900 .
C87 C88 1.3900 .
C87 H87 0.9300 .
C88 C89 1.3900 .
C88 H88 0.9300 .
C89 C90 1.3900 .
C89 H89 0.9300 .
C90 H90 0.9300 .
N1C C6C 1.369(6) .
N1C C2C 1.379(6) .
N1C C1'C 1.480(6) .
N3C C2C 1.363(7) .
N3C C4C 1.391(7) .
N4C C4C 1.334(7) .
N4C H4E 0.893(10) .
N4C H4F 0.885(10) .
C2C O2C 1.233(6) .
C4C C5C 1.385(8) .
C5C C6C 1.350(8) .
C5C H5C 0.9300 .
C6C H6C 0.9300 .
C1'C O1'C 1.427(6) .
C1'C C2'C 1.545(7) .
C1'C H1'C 0.9800 .
C2'C O2'C 1.401(6) .
C2'C C3'C 1.538(7) .
C2'C H2'C 0.9800 .
C3'C O3'C 1.415(6) .
C3'C C4'C 1.530(7) .
C3'C H3'C 0.9800 .
C4'C O1'C 1.453(5) .
C4'C C5'C 1.518(6) .
C4'C H4'C 0.9800 .
C5'C O12P 1.449(6) .
C5'C H5'5 0.9700 .
C5'C H5'6 0.9700 .
O2'C H2'3 0.8200 .
O3'C H3'3 0.8200 .
P3 O9P 1.513(3) .
P3 O10P 1.528(3) .
P3 O11P 1.531(3) .
P3 O12P 1.614(3) .
N1D C6D 1.367(6) .
N1D C2D 1.392(6) .
N1D C1'D 1.471(6) .
N3D C4D 1.343(7) .
N3D C2D 1.386(7) .
N3D Cu10 2.012(4) .
N4D C4D 1.334(7) .
N4D H4G 0.874(10) .
N4D H4H 0.885(10) .
C2D O2D 1.230(6) .
C4D C5D 1.429(7) .
C5D C6D 1.359(8) .
C5D H5D 0.9300 .
C6D H6D 0.9300 .
C1'D O1'D 1.396(7) .
C1'D C2'D 1.543(7) .
C1'D H1'D 0.9800 .
C2'D O2'D 1.394(7) .
C2'D C3'D 1.530(8) .
C2'D H2'D 0.9800 .
C3'D O3'D 1.432(6) .
C3'D C4'D 1.546(8) .
C3'D H3'D 0.9800 .
C4'D O1'D 1.446(7) .
C4'D C5'D 1.536(6) .
C4'D H4'D 0.9800 .
C5'D O16P 1.421(6) .
C5'D H5'7 0.9700 .
C5'D H5'8 0.9700 .
O2'D H2'4 0.8200 .
O3'D H3'4 0.8200 .
P4 O13P 1.506(4) .
P4 O15P 1.524(3) .
P4 O14P 1.539(4) .
P4 O16P 1.609(3) .
Cu10 N19 1.992(2) .
Cu10 N20 1.994(2) .
Cu10 N3E 2.019(4) .
N19 C91 1.3900 .
N19 C95 1.3900 .
C91 C92 1.3900 .
C91 H91 0.9300 .
C92 C93 1.3900 .
C92 H92 0.9300 .
C93 C94 1.3900 .
C93 H93 0.9300 .
C94 C95 1.3900 .
C94 H94 0.9300 .
C95 C96 1.421(3) .
N20 C96 1.3900 .
N20 C100 1.3900 .
C96 C97 1.3900 .
C97 C98 1.3900 .
C97 H97 0.9300 .
C98 C99 1.3900 .
C98 H98 0.9300 .
C99 C100 1.3900 .
C99 H99 0.9300 .
C100 H100 0.9300 .
Cu11 O3O 1.931(4) .
Cu11 O17P 1.966(3) .
Cu11 N22 1.995(3) .
Cu11 N21 2.005(2) .
Cu11 O7W 2.375(10) .
Cu12 O3O 1.897(4) .
Cu12 O21P 1.946(3) .
Cu12 N24 1.984(2) .
Cu12 N23 2.019(2) .
Cu13 O22P 1.956(3) .
Cu13 N25 1.987(2) .
Cu13 O18P 1.996(3) .
Cu13 N26 2.005(2) .
Cu13 O5W 2.268(4) .
Cu14 O19P 1.952(3) .
Cu14 O23P 1.976(3) .
Cu14 N28 1.992(2) .
Cu14 N27 1.999(2) .
Cu14 O6W 2.356(4) .
O3O H3O 0.8579 .
O5W H5WA 0.9477 .
O5W H5WB 0.9379 .
O6W H6WA 0.9430 .
O6W H6WB 0.9438 .
S16S O46S 1.375(14) .
S16S O47S 1.394(13) .
S16S O48S 1.401(14) .
S16S C16S 1.776(14) .
C16S F47S 1.275(15) .
C16S F46S 1.291(16) .
C16S F48S 1.311(15) .
S15S O43S 1.377(13) .
S15S O44S 1.408(12) .
S15S O45S 1.438(12) .
S15S C15S 1.814(13) .
C15S F44S 1.282(14) .
C15S F45S 1.341(14) .
C15S F43S 1.343(15) .
N21 C101 1.3900 .
N21 C105 1.3900 .
C101 C102 1.3900 .
C101 H101 0.9300 .
C102 C103 1.3900 .
C102 H102 0.9300 .
C103 C104 1.3900 .
C103 H103 0.9300 .
C104 C105 1.3900 .
C104 H104 0.9300 .
C105 C106 1.434(5) .
N22 C106 1.3900 .
N22 C110 1.3900 .
C106 C107 1.3900 .
C107 C108 1.3900 .
C107 H107 0.9300 .
C108 C109 1.3900 .
C108 H108 0.9300 .
C109 C110 1.3900 .
C109 H109 0.9300 .
C110 H110 0.9300 .
N23 C111 1.3900 .
N23 C115 1.3900 .
C111 C112 1.3900 .
C111 H111 0.9300 .
C112 C113 1.3900 .
C112 H112 0.9300 .
C113 C114 1.3900 .
C113 H113 0.9300 .
C114 C115 1.3900 .
C114 H114 0.9300 .
C115 C116 1.426(3) .
N24 C116 1.3900 .
N24 C120 1.3900 .
C116 C117 1.3900 .
C117 C118 1.3900 .
C117 H117 0.9300 .
C118 C119 1.3900 .
C118 H118 0.9300 .
C119 C120 1.3900 .
C119 H119 0.9300 .
C120 H120 0.9300 .
N25 C121 1.3900 .
N25 C125 1.3900 .
C121 C122 1.3900 .
C121 H121 0.9300 .
C122 C123 1.3900 .
C122 H122 0.9300 .
C123 C124 1.3900 .
C123 H123 0.9300 .
C124 C125 1.3900 .
C124 H124 0.9300 .
C125 C126 1.424(4) .
N26 C126 1.3900 .
N26 C130 1.3900 .
C126 C127 1.3900 .
C127 C128 1.3900 .
C127 H127 0.9300 .
C128 C129 1.3900 .
C128 H128 0.9300 .
C129 C130 1.3900 .
C129 H129 0.9300 .
C130 H130 0.9300 .
N27 C131 1.3900 .
N27 C135 1.3900 .
C131 C132 1.3900 .
C131 H131 0.9300 .
C132 C133 1.3900 .
C132 H132 0.9300 .
C133 C134 1.3900 .
C133 H133 0.9300 .
C134 C135 1.3900 .
C134 H134 0.9300 .
C135 C136 1.418(4) .
N28 C136 1.3900 .
N28 C140 1.3900 .
C136 C137 1.3900 .
C137 C138 1.3900 .
C137 H137 0.9300 .
C138 C139 1.3900 .
C138 H138 0.9300 .
C139 C140 1.3900 .
C139 H139 0.9300 .
C140 H140 0.9300 .
N1E C2E 1.374(6) .
N1E C6E 1.390(6) .
N1E C1'E 1.483(6) .
N3E C2E 1.360(7) .
N3E C4E 1.363(7) .
N4E C4E 1.324(7) .
N4E H4I 0.889(10) .
N4E H4L 0.880(10) .
C2E O2E 1.246(6) .
C4E C5E 1.436(8) .
C5E C6E 1.328(8) .
C5E H5E 0.9300 .
C6E H6E 0.9300 .
C1'E O1'E 1.402(6) .
C1'E C2'E 1.549(7) .
C1'E H1'E 0.9800 .
C2'E O2'E 1.423(7) .
C2'E C3'E 1.519(8) .
C2'E H2'E 0.9800 .
C3'E O3'E 1.429(6) .
C3'E C4'E 1.518(8) .
C3'E H3'E 0.9800 .
C4'E O1'E 1.457(6) .
C4'E C5'E 1.507(7) .
C4'E H4'E 0.9800 .
C5'E O20P 1.449(6) .
C5'E H5'9 0.9700 .
C5'E H5'X 0.9700 .
O2'E H2'5 0.8200 .
O3'E H3'5 0.8200 .
P5 O17P 1.503(4) .
P5 O18P 1.532(3) .
P5 O19P 1.539(3) .
P5 O20P 1.609(3) .
N1F C2F 1.377(7) .
N1F C6F 1.377(7) .
N1F C1'F 1.496(7) .
N3F C4F 1.346(7) .
N3F C2F 1.381(7) .
N3F Cu15 2.019(4) .
N4F C4F 1.319(8) .
N4F H4M 0.901(10) .
N4F H4N 0.899(10) .
C2F O2F 1.240(6) .
C4F C5F 1.435(9) .
C5F C6F 1.349(9) .
C5F H5F 0.9300 .
C6F H6F 0.9300 .
C1'F O1'F 1.414(6) .
C1'F C2'F 1.534(7) .
C1'F H1'F 0.9800 .
C2'F O2'F 1.409(7) .
C2'F C3'F 1.546(7) .
C2'F H2'F 0.9800 .
C3'F O3'F 1.438(6) .
C3'F C4'F 1.530(7) .
C3'F H3'F 0.9800 .
C4'F O1'F 1.457(6) .
C4'F C5'F 1.497(6) .
C4'F H4'F 0.9800 .
C5'F O24P 1.447(5) .
C5'F H5'Y 0.9700 .
C5'F H5'Z 0.9700 .
O2'F H2'6 0.8200 .
O3'F H3'6 0.8200 .
P6 O21P 1.515(3) .
P6 O23P 1.519(3) .
P6 O22P 1.530(4) .
P6 O24P 1.608(3) .
Cu15 N29 1.990(3) .
Cu15 N3A 2.011(4) 2_656
Cu15 N30 2.015(3) .
N29 C141 1.3900 .
N29 C145 1.3900 .
C141 C142 1.3900 .
C141 H141 0.9300 .
C142 C143 1.3900 .
C142 H142 0.9300 .
C143 C144 1.3900 .
C143 H143 0.9300 .
C144 C145 1.3900 .
C144 H144 0.9300 .
C145 C146 1.410(6) .
N30 C146 1.3900 .
N30 C150 1.3900 .
C146 C147 1.3900 .
C147 C148 1.3900 .
C147 H147 0.9300 .
C148 C149 1.3900 .
C148 H148 0.9300 .
C149 C150 1.3900 .
C149 H149 0.9300 .
C150 H150 0.9300 .
S2S O4S 1.339(7) .
S2S O6S 1.357(6) .
S2S O5S 1.422(9) .
S2S C2S 1.794(9) .
C2S F4S 1.246(10) .
C2S F6S 1.311(10) .
C2S F5S 1.364(12) .
S3S O7S 1.430(6) .
S3S O8S 1.445(5) .
S3S O9S 1.458(6) .
S3S C3S 1.815(6) .
C3S F7S 1.284(9) .
C3S F8S 1.315(8) .
C3S F9S 1.321(8) .
S4S O11S 1.440(6) .
S4S O12S 1.444(5) .
S4S O10S 1.446(6) .
S4S C4S 1.812(11) .
C4S F12S 1.292(15) .
C4S F10S 1.333(11) .
C4S F11S 1.394(12) .
S5S O15S 1.342(9) .
S5S O14S 1.407(9) .
S5S O13S 1.412(9) .
S5S C5S 1.794(12) .
C5S F15S 1.287(15) .
C5S F14S 1.299(11) .
C5S F13S 1.352(14) .
C6S F18S 1.261(12) .
C6S F17S 1.339(11) .
C6S F16S 1.352(11) .
C6S S6S 1.770(12) .
S6S O17B 1.352(15) .
S6S O18S 1.395(10) .
S6S O16B 1.396(17) .
S6S O16S 1.408(7) .
S6S O18B 1.412(16) .
S6S O17S 1.444(11) .
S7S O21S 1.422(7) .
S7S O19S 1.424(7) .
S7S O20S 1.458(7) .
S7S C7S 1.869(11) .
C7S F19S 1.240(12) .
C7S F21S 1.323(12) .
C7S F20S 1.350(11) .
S8S O22S 1.421(8) .
S8S O23S 1.428(5) .
S8S O24S 1.431(6) .
S8S C8S 1.782(13) .
C8S F22S 1.298(13) .
C8S F23S 1.324(13) .
C8S F24S 1.372(17) .
S9S O25S 1.336(8) .
S9S O27S 1.374(8) .
S9S O26S 1.474(9) .
S9S C9S 1.796(9) .
C9S F26S 1.209(10) .
C9S F27S 1.322(11) .
C9S F25S 1.328(12) .
S10S O30S 1.400(12) .
S10S O28S 1.404(6) .
S10S O29S 1.406(11) .
S10S C10S 1.770(11) .
C10S F29S 1.279(14) .
C10S F28S 1.328(12) .
C10S F30S 1.329(12) .
S11S O32S 1.331(8) .
S11S O33S 1.414(7) .
S11S O31S 1.508(9) .
S11S C11S 1.808(12) .
C11S F32S 1.142(13) .
C11S F33S 1.283(16) .
C11S F31S 1.522(19) .
S12S O34S 1.379(8) .
S12S O36S 1.385(9) .
S12S O35S 1.409(8) .
S12S C12S 1.759(11) .
C12S F35S 1.257(12) .
C12S F36S 1.279(12) .
C12S F34S 1.315(13) .
S13S O37S 1.392(9) .
S13S O38S 1.400(7) .
S13S O39S 1.422(6) .
S13S C13S 1.789(11) .
C13S F38S 1.290(11) .
C13S F37S 1.300(11) .
C13S F39S 1.302(11) .
S14S O41S 1.388(8) .
S14S O42S 1.392(6) .
S14S O40S 1.404(8) .
S14S C14S 1.816(12) .
C14S F41S 1.294(8) .
C14S F40S 1.295(8) .
C14S F42S 1.297(8) .
