#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:19:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179371 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326878.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_4326878
loop_
_publ_author_name
'Rajendra Shakya'
'Zhaodong Wang'
'Douglas R. Powell'
'Robert P. Houser'
_publ_section_title
;
 Tetradentate vs Pentadentate Coordination in Copper(II) Complexes of
 Pyridylbis(aminophenol) Ligands Depends on Nucleophilicity of Phenol
 Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11581
_journal_page_last               11591
_journal_paper_doi               10.1021/ic201536c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
; 
C50 H54 Cu3 N6 O4, 3(C50 H54 Cl2 Cu3 N6 O12), 
2(C48 H51 Cl2 Cu3 N5 O12), 4(C2 H3 N), 2(Cl O4)
;
_chemical_formula_sum            'C304 H330 Cl12 Cu18 N38 O72'
_chemical_formula_weight         7237.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.411(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.676(3)
_cell_length_b                   43.659(6)
_cell_length_c                   18.355(2)
_cell_measurement_reflns_used    8815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.22
_cell_volume                     15817(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40150
_diffrn_reflns_theta_full        21.73
_diffrn_reflns_theta_max         21.73
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             7444
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     2515
_refine_ls_number_reflns         18719
_refine_ls_number_restraints     3908
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+42.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                11654
_reflns_number_total             18719
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201536c_si_002_2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4326878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15186(6) 0.65128(2) 0.78113(6) 0.0354(3) Uani 1 1 d . . .
Cu2 Cu 0.18609(6) 0.67551(3) 0.64994(6) 0.0372(3) Uani 1 1 d . . .
Cu3 Cu 0.23099(6) 0.69075(2) 0.51922(6) 0.0354(3) Uani 1 1 d . . .
O1A O 0.1089(3) 0.65806(12) 0.6635(3) 0.0344(16) Uani 1 1 d . A .
C2A C 0.0638(5) 0.63638(19) 0.6188(5) 0.033(2) Uani 1 1 d . . .
C3A C 0.0685(5) 0.62257(19) 0.5533(5) 0.045(3) Uani 1 1 d . A .
H3A H 0.1034 0.6285 0.5376 0.054 Uiso 1 1 calc R . .
C4A C 0.0232(6) 0.6004(2) 0.5111(6) 0.054(3) Uani 1 1 d . . .
H4A H 0.0278 0.5907 0.4673 0.065 Uiso 1 1 calc R A .
C5A C -0.0294(6) 0.5920(2) 0.5314(5) 0.054(3) Uani 1 1 d . A .
H5A H -0.0617 0.5771 0.5009 0.064 Uiso 1 1 calc R . .
C6A C -0.0337(5) 0.6059(2) 0.5975(5) 0.045(3) Uani 1 1 d . . .
H6A H -0.0685 0.5998 0.6133 0.054 Uiso 1 1 calc R A .
C7A C 0.0120(5) 0.62837(19) 0.6406(5) 0.037(2) Uani 1 1 d . A .
C8A C 0.0055(5) 0.6446(2) 0.7099(5) 0.048(3) Uani 1 1 d . . .
H8A1 H 0.0004 0.6669 0.6989 0.057 Uiso 1 1 calc R A .
H8A2 H -0.0356 0.6373 0.7152 0.057 Uiso 1 1 calc R . .
N9A N 0.0660(4) 0.63910(16) 0.7866(4) 0.037(2) Uani 1 1 d . A .
H9A H 0.0684 0.6181 0.7955 0.044 Uiso 1 1 calc R . .
C10A C 0.0530(5) 0.6536(2) 0.8529(5) 0.038(2) Uani 1 1 d . . .
H10A H 0.0095 0.6458 0.8511 0.046 Uiso 1 1 calc R A .
H10B H 0.0484 0.6760 0.8442 0.046 Uiso 1 1 calc R . .
C11A C 0.1089(4) 0.6472(2) 0.9352(5) 0.037(2) Uani 1 1 d . A .
H11A H 0.1157 0.6245 0.9402 0.044 Uiso 1 1 calc R . .
C12A C 0.0867(5) 0.65732(19) 1.0005(5) 0.037(2) Uani 1 1 d . . .
C13A C 0.0638(5) 0.6870(2) 1.0022(6) 0.054(3) Uani 1 1 d . A .
H13A H 0.0611 0.7013 0.9620 0.065 Uiso 1 1 calc R . .
C14A C 0.0450(6) 0.6955(2) 1.0624(6) 0.067(4) Uani 1 1 d . . .
H14A H 0.0302 0.7159 1.0637 0.080 Uiso 1 1 calc R A .
C15A C 0.0472(5) 0.6754(2) 1.1203(6) 0.056(3) Uani 1 1 d . A .
H15A H 0.0315 0.6813 1.1595 0.067 Uiso 1 1 calc R . .
C16A C 0.0718(5) 0.6471(2) 1.1210(6) 0.053(3) Uani 1 1 d . . .
H16A H 0.0756 0.6333 1.1626 0.063 Uiso 1 1 calc R A .
C17A C 0.0918(5) 0.6378(2) 1.0618(6) 0.045(3) Uani 1 1 d . A .
H17A H 0.1093 0.6177 1.0635 0.054 Uiso 1 1 calc R . .
C18A C 0.1765(5) 0.6616(2) 0.9508(5) 0.040(3) Uani 1 1 d . . .
H18A H 0.1703 0.6839 0.9406 0.048 Uiso 1 1 calc R A .
H18B H 0.2075 0.6587 1.0078 0.048 Uiso 1 1 calc R . .
N19A N 0.2079(4) 0.64841(16) 0.9002(4) 0.038(2) Uani 1 1 d . A .
H19A H 0.2128 0.6276 0.9120 0.045 Uiso 1 1 calc R . .
C20A C 0.2769(5) 0.6603(2) 0.9224(5) 0.047(3) Uani 1 1 d . . .
H20A H 0.2743 0.6823 0.9091 0.057 Uiso 1 1 calc R A .
H20B H 0.3029 0.6582 0.9810 0.057 Uiso 1 1 calc R . .
C21A C 0.3134(5) 0.6442(2) 0.8817(5) 0.040(3) Uani 1 1 d . A .
C22A C 0.3713(5) 0.6264(2) 0.9221(6) 0.062(3) Uani 1 1 d . . .
H22A H 0.3891 0.6245 0.9786 0.074 Uiso 1 1 calc R A .
C23A C 0.4023(6) 0.6118(2) 0.8805(7) 0.066(4) Uani 1 1 d . A .
H23A H 0.4417 0.5998 0.9085 0.079 Uiso 1 1 calc R . .
C24A C 0.3769(5) 0.6142(2) 0.7970(6) 0.051(3) Uani 1 1 d . . .
H24A H 0.3988 0.6040 0.7686 0.061 Uiso 1 1 calc R A .
C25A C 0.3193(5) 0.6316(2) 0.7561(6) 0.042(3) Uani 1 1 d . A .
H25A H 0.3015 0.6332 0.6995 0.050 Uiso 1 1 calc R . .
C26A C 0.2876(5) 0.64679(19) 0.7979(5) 0.039(3) Uani 1 1 d . . .
O27A O 0.2296(3) 0.66325(13) 0.7603(3) 0.0398(16) Uani 1 1 d . A .
O1B O 0.2663(3) 0.68800(13) 0.6367(3) 0.0386(16) Uani 1 1 d . A .
C2B C 0.3211(5) 0.70404(19) 0.6852(5) 0.037(2) Uani 1 1 d . . .
C3B C 0.3234(5) 0.7194(2) 0.7528(5) 0.044(3) Uani 1 1 d . A .
H3B H 0.2864 0.7179 0.7676 0.053 Uiso 1 1 calc R . .
C4B C 0.3795(6) 0.7368(2) 0.7986(6) 0.053(3) Uani 1 1 d . . .
H4B H 0.3809 0.7468 0.8452 0.064 Uiso 1 1 calc R A .
C5B C 0.4330(6) 0.7399(2) 0.7775(7) 0.059(3) Uani 1 1 d . A .
H5B H 0.4707 0.7525 0.8076 0.071 Uiso 1 1 calc R . .
C6B C 0.4303(5) 0.7241(2) 0.7116(6) 0.049(3) Uani 1 1 d . . .
H6B H 0.4670 0.7264 0.6965 0.058 Uiso 1 1 calc R A .
C7B C 0.3771(5) 0.7051(2) 0.6654(5) 0.039(2) Uani 1 1 d . A .
C8B C 0.3786(5) 0.6854(2) 0.5996(5) 0.042(3) Uani 1 1 d . . .
H8B1 H 0.3732 0.6637 0.6113 0.051 Uiso 1 1 calc R A .
H8B2 H 0.4230 0.6876 0.5968 0.051 Uiso 1 1 calc R . .
N9B N 0.3233(4) 0.69404(16) 0.5207(4) 0.037(2) Uani 1 1 d . A .
H9B H 0.3298 0.7146 0.5129 0.045 Uiso 1 1 calc R . .
C10B C 0.3339(5) 0.6768(2) 0.4559(5) 0.040(3) Uani 1 1 d . . .
H10C H 0.3270 0.6546 0.4615 0.048 Uiso 1 1 calc R A .
H10D H 0.3812 0.6797 0.4625 0.048 Uiso 1 1 calc R . .
C11B C 0.2852(5) 0.6874(2) 0.3714(5) 0.038(3) Uani 1 1 d . A .
H11B H 0.2882 0.7102 0.3694 0.045 Uiso 1 1 calc R . .
C12B C 0.3091(5) 0.6739(2) 0.3106(6) 0.045(3) Uani 1 1 d . . .
C13B C 0.3698(6) 0.6848(2) 0.3089(7) 0.064(3) Uani 1 1 d . A .
H13B H 0.3962 0.6994 0.3475 0.077 Uiso 1 1 calc R . .
C14B C 0.3916(7) 0.6746(3) 0.2527(7) 0.078(4) Uani 1 1 d . . .
H14B H 0.4320 0.6827 0.2516 0.093 Uiso 1 1 calc R A .
C15B C 0.3542(6) 0.6524(3) 0.1970(7) 0.077(4) Uani 1 1 d . A .
H15B H 0.3683 0.6455 0.1572 0.093 Uiso 1 1 calc R . .
C16B C 0.2982(6) 0.6411(3) 0.2007(7) 0.079(4) Uani 1 1 d . . .
H16B H 0.2730 0.6258 0.1635 0.095 Uiso 1 1 calc R A .
C17B C 0.2764(6) 0.6511(3) 0.2575(7) 0.073(4) Uani 1 1 d . A .
H17B H 0.2375 0.6419 0.2598 0.088 Uiso 1 1 calc R . .
C18B C 0.2123(5) 0.67912(19) 0.3515(5) 0.036(2) Uani 1 1 d . . .
H18C H 0.1846 0.6839 0.2944 0.043 Uiso 1 1 calc R A .
H18D H 0.2093 0.6568 0.3587 0.043 Uiso 1 1 calc R . .
N19B N 0.1833(4) 0.69548(15) 0.4011(4) 0.0323(19) Uani 1 1 d . A .
H19B H 0.1835 0.7163 0.3900 0.039 Uiso 1 1 calc R . .
C20B C 0.1108(5) 0.6859(2) 0.3719(5) 0.041(3) Uani 1 1 d . . .
H20C H 0.1092 0.6637 0.3820 0.049 Uiso 1 1 calc R A .
H20D H 0.0885 0.6891 0.3133 0.049 Uiso 1 1 calc R . .
C21B C 0.0712(5) 0.70266(19) 0.4100(5) 0.039(3) Uani 1 1 d . A .
C22B C 0.0134(5) 0.7189(2) 0.3626(6) 0.048(3) Uani 1 1 d . . .
H22B H 0.0023 0.7215 0.3072 0.058 Uiso 1 1 calc R A .
C23B C -0.0280(5) 0.7313(2) 0.3954(6) 0.057(3) Uani 1 1 d . A .
H23B H -0.0671 0.7427 0.3632 0.069 Uiso 1 1 calc R . .
C24B C -0.0118(5) 0.7271(2) 0.4749(5) 0.047(3) Uani 1 1 d . . .
H24B H -0.0413 0.7350 0.4968 0.057 Uiso 1 1 calc R A .
C25B C 0.0458(5) 0.71167(19) 0.5245(5) 0.039(3) Uani 1 1 d . A .
H25B H 0.0561 0.7092 0.5797 0.047 Uiso 1 1 calc R . .
C26B C 0.0893(4) 0.69959(18) 0.4918(5) 0.032(2) Uani 1 1 d . . .
O27B O 0.1487(3) 0.68554(12) 0.5374(3) 0.0329(15) Uani 1 1 d . A .
Cl1M Cl 0.21635(17) 0.60680(5) 0.48682(16) 0.0611(9) Uani 1 1 d . . .
O1M O 0.2396(4) 0.63527(13) 0.5282(4) 0.056(2) Uani 1 1 d . A .
O2M O 0.2265(6) 0.58298(16) 0.5431(5) 0.121(4) Uani 1 1 d . A .
O3M O 0.1456(4) 0.60895(17) 0.4359(5) 0.077(3) Uani 1 1 d . A .
O4M O 0.2544(4) 0.59995(17) 0.4401(4) 0.078(3) Uani 1 1 d . A .
Cl1N Cl 0.14534(13) 0.73334(6) 0.76682(16) 0.0400(10) Uani 0.847(7) 1 d PDU A 1
O1N O 0.2067(2) 0.74336(13) 0.8319(3) 0.054(2) Uani 0.847(7) 1 d PDU A 1
O2N O 0.0958(3) 0.75748(11) 0.7448(4) 0.051(2) Uani 0.847(7) 1 d PDU A 1
O3N O 0.1195(3) 0.70665(11) 0.7911(3) 0.046(2) Uani 0.847(7) 1 d PDU A 1
O4N O 0.1602(3) 0.72560(13) 0.6992(3) 0.040(2) Uani 0.847(7) 1 d PDU A 1
Cl2N Cl 0.1213(7) 0.7293(3) 0.7568(9) 0.050(3) Uani 0.153(7) 1 d PDU A 2
O1N' O 0.1496(15) 0.7201(7) 0.7015(16) 0.047(3) Uani 0.153(7) 1 d PDU A 2
O2N' O 0.1470(15) 0.7590(4) 0.7889(17) 0.052(4) Uani 0.153(7) 1 d PDU A 2
O3N' O 0.0486(8) 0.7305(7) 0.7154(17) 0.056(5) Uani 0.153(7) 1 d PDU A 2
O4N' O 0.1400(15) 0.7073(5) 0.8208(13) 0.049(5) Uani 0.153(7) 1 d PDU A 2
N1S N 0.1740(4) 0.59691(17) 0.7664(5) 0.049(2) Uani 1 1 d . . .
C2S C 0.1796(6) 0.5777(2) 0.7314(6) 0.056(3) Uani 1 1 d . . .
C3S C 0.1904(8) 0.5535(3) 0.6857(9) 0.123(6) Uani 1 1 d U . .
H3S1 H 0.2230 0.5599 0.6643 0.185 Uiso 1 1 d R . .
H3S2 H 0.1471 0.5485 0.6413 0.185 Uiso 1 1 d R . .
H3S3 H 0.2078 0.5355 0.7198 0.185 Uiso 1 1 d R . .
N1T N 0.2379(6) 0.7507(2) 0.5264(7) 0.105(4) Uani 1 1 d U . .
C2T C 0.2296(6) 0.7646(2) 0.5736(7) 0.070(4) Uani 1 1 d . . .
C3T C 0.2248(7) 0.7821(3) 0.6351(7) 0.087(4) Uani 1 1 d . . .
H3T1 H 0.2360 0.8035 0.6301 0.131 Uiso 1 1 d R . .
H3T2 H 0.1788 0.7808 0.6325 0.131 Uiso 1 1 d R . .
H3T3 H 0.2570 0.7739 0.6865 0.131 Uiso 1 1 d R . .
Cu4 Cu 0.65671(6) 0.68494(3) -0.02956(6) 0.0387(3) Uani 1 1 d . . .
Cu5 Cu 0.70791(6) 0.66550(3) 0.14187(7) 0.0624(4) Uani 1 1 d . . .
Cu6 Cu 0.75194(6) 0.64830(3) 0.31505(6) 0.0436(3) Uani 1 1 d . . .
O1C O 0.7410(3) 0.68251(16) 0.0680(3) 0.0494(19) Uani 1 1 d . C .
C2C C 0.7954(5) 0.7011(2) 0.0817(5) 0.039(3) Uani 1 1 d . . .
C3C C 0.8300(5) 0.7156(2) 0.1532(5) 0.042(3) Uani 1 1 d . C .
H3C H 0.8157 0.7134 0.1954 0.051 Uiso 1 1 calc R . .
C4C C 0.8852(5) 0.7334(2) 0.1639(6) 0.052(3) Uani 1 1 d . . .
H4C H 0.9094 0.7433 0.2139 0.062 Uiso 1 1 calc R C .
C5C C 0.9059(5) 0.7372(2) 0.1032(6) 0.061(3) Uani 1 1 d . C .
H5C H 0.9444 0.7493 0.1110 0.073 Uiso 1 1 calc R . .
C6C C 0.8700(5) 0.7231(2) 0.0310(6) 0.058(3) Uani 1 1 d . . .
H6C H 0.8833 0.7261 -0.0117 0.069 Uiso 1 1 calc R C .
C7C C 0.8147(4) 0.7046(2) 0.0192(5) 0.038(2) Uani 1 1 d . C .
C8C C 0.7781(4) 0.6877(2) -0.0581(5) 0.038(2) Uani 1 1 d . . .
H8C1 H 0.8001 0.6922 -0.0945 0.046 Uiso 1 1 calc R C .
H8C2 H 0.7819 0.6654 -0.0473 0.046 Uiso 1 1 calc R . .
N9C N 0.7050(3) 0.69609(16) -0.0983(4) 0.038(2) Uani 1 1 d . C .
H9C H 0.7030 0.7173 -0.1036 0.045 Uiso 1 1 calc R . .
C10C C 0.6770(5) 0.6832(2) -0.1802(5) 0.045(3) Uani 1 1 d . . .
H10E H 0.6825 0.6607 -0.1770 0.054 Uiso 1 1 calc R C .
H10F H 0.7030 0.6913 -0.2095 0.054 Uiso 1 1 calc R . .
C11C C 0.6020(5) 0.6911(2) -0.2266(5) 0.041(3) Uani 1 1 d . C .
H11C H 0.5962 0.7135 -0.2202 0.049 Uiso 1 1 calc R . .
C12C C 0.5810(5) 0.6846(2) -0.3160(5) 0.049(3) Uani 1 1 d . . .
C13C C 0.5819(7) 0.6556(3) -0.3439(6) 0.097(5) Uani 1 1 d . C .
H13C H 0.5950 0.6387 -0.3081 0.117 Uiso 1 1 calc R . .
C14C C 0.5631(8) 0.6511(3) -0.4261(7) 0.114(6) Uani 1 1 d . . .
H14C H 0.5654 0.6312 -0.4456 0.137 Uiso 1 1 calc R C .
C15C C 0.5415(5) 0.6754(3) -0.4787(6) 0.079(4) Uani 1 1 d . C .
H15C H 0.5275 0.6723 -0.5345 0.094 Uiso 1 1 calc R . .
C16C C 0.5405(5) 0.7035(3) -0.4500(6) 0.065(3) Uani 1 1 d . . .
H16C H 0.5256 0.7203 -0.4862 0.078 Uiso 1 1 calc R C .
C17C C 0.5604(5) 0.7088(2) -0.3693(5) 0.048(3) Uani 1 1 d . C .
H17C H 0.5599 0.7290 -0.3504 0.057 Uiso 1 1 calc R . .
C18C C 0.5573(4) 0.6736(2) -0.1942(5) 0.039(2) Uani 1 1 d . . .
H18E H 0.5095 0.6749 -0.2336 0.046 Uiso 1 1 calc R C .
H18F H 0.5706 0.6517 -0.1876 0.046 Uiso 1 1 calc R . .
N19C N 0.5629(4) 0.68586(17) -0.1167(4) 0.041(2) Uani 1 1 d . C .
H19C H 0.5505 0.7064 -0.1253 0.049 Uiso 1 1 calc R . .
C20C C 0.5127(5) 0.6707(2) -0.0929(5) 0.046(3) Uani 1 1 d . . .
H20E H 0.5254 0.6490 -0.0804 0.055 Uiso 1 1 calc R C .
H20F H 0.4676 0.6714 -0.1384 0.055 Uiso 1 1 calc R . .
C21C C 0.5086(4) 0.6858(2) -0.0214(5) 0.041(3) Uani 1 1 d . C .
C22C C 0.4472(5) 0.6963(2) -0.0250(6) 0.052(3) Uani 1 1 d . . .
H22C H 0.4082 0.6950 -0.0742 0.063 Uiso 1 1 calc R C .
C23C C 0.4413(5) 0.7087(2) 0.0415(7) 0.059(3) Uani 1 1 d . C .
H23C H 0.3990 0.7161 0.0380 0.070 Uiso 1 1 calc R . .
C24C C 0.4972(6) 0.7100(2) 0.1113(6) 0.059(3) Uani 1 1 d . . .
H24C H 0.4936 0.7179 0.1576 0.071 Uiso 1 1 calc R C .
C25C C 0.5599(5) 0.6999(2) 0.1165(6) 0.049(3) Uani 1 1 d . C .
H25C H 0.5987 0.7014 0.1659 0.059 Uiso 1 1 calc R . .
C26C C 0.5661(5) 0.6878(2) 0.0502(5) 0.045(3) Uani 1 1 d . . .
O27C O 0.6245(3) 0.67618(16) 0.0526(4) 0.0523(19) Uani 1 1 d . C .
O1D O 0.6728(3) 0.64885(17) 0.2146(4) 0.060(2) Uani 1 1 d . B .
C2D C 0.6120(5) 0.6353(2) 0.1989(6) 0.046(3) Uani 1 1 d . . .
C3D C 0.5770(5) 0.6193(2) 0.1275(6) 0.061(3) Uani 1 1 d . B .
H3D H 0.5955 0.6173 0.0890 0.073 Uiso 1 1 calc R . .
C4D C 0.5155(5) 0.6065(2) 0.1142(6) 0.058(3) Uani 1 1 d . . .
H4D H 0.4911 0.5962 0.0650 0.070 Uiso 1 1 calc R B .
C5D C 0.4881(6) 0.6080(3) 0.1686(6) 0.065(3) Uani 1 1 d . B .
H5D H 0.4450 0.5993 0.1579 0.078 Uiso 1 1 calc R . .
C6D C 0.5251(5) 0.6227(3) 0.2399(6) 0.065(4) Uani 1 1 d . . .
H6D H 0.5077 0.6229 0.2797 0.078 Uiso 1 1 calc R B .
C7D C 0.5868(5) 0.6374(2) 0.2569(6) 0.050(3) Uani 1 1 d . B .
C8D C 0.6248(5) 0.6545(3) 0.3317(6) 0.057(3) Uani 1 1 d . . .
H8D1 H 0.5998 0.6533 0.3662 0.068 Uiso 1 1 calc R B .
H8D2 H 0.6272 0.6763 0.3186 0.068 Uiso 1 1 calc R . .
N9D N 0.6958(4) 0.64246(18) 0.3777(4) 0.044(2) Uani 1 1 d . B .
H9D H 0.6921 0.6215 0.3832 0.053 Uiso 1 1 calc R . .
C10D C 0.7236(5) 0.6556(2) 0.4596(5) 0.055(3) Uani 1 1 d . . .
H10G H 0.6937 0.6499 0.4861 0.066 Uiso 1 1 calc R B .
H10H H 0.7237 0.6783 0.4557 0.066 Uiso 1 1 calc R . .
C11D C 0.7948(5) 0.6448(2) 0.5105(5) 0.044(3) Uani 1 1 d . B .
H11D H 0.7963 0.6220 0.5066 0.053 Uiso 1 1 calc R . .
C12D C 0.8136(5) 0.6537(2) 0.5992(6) 0.048(3) Uani 1 1 d . . .
C13D C 0.7899(7) 0.6354(3) 0.6437(7) 0.081(4) Uani 1 1 d . B .
H13D H 0.7662 0.6170 0.6213 0.098 Uiso 1 1 calc R . .
C14D C 0.8008(7) 0.6438(3) 0.7212(6) 0.088(5) Uani 1 1 d . . .
H14D H 0.7835 0.6314 0.7510 0.106 Uiso 1 1 calc R B .
C15D C 0.8359(7) 0.6696(3) 0.7542(6) 0.076(4) Uani 1 1 d . B .
H15D H 0.8444 0.6750 0.8076 0.091 Uiso 1 1 calc R . .
C16D C 0.8586(7) 0.6875(3) 0.7113(6) 0.074(4) Uani 1 1 d . . .
H16D H 0.8832 0.7056 0.7348 0.089 Uiso 1 1 calc R B .
C17D C 0.8467(6) 0.6801(2) 0.6326(6) 0.062(3) Uani 1 1 d . B .
H17D H 0.8618 0.6934 0.6024 0.074 Uiso 1 1 calc R . .
C18D C 0.8469(5) 0.6587(2) 0.4835(5) 0.045(3) Uani 1 1 d . . .
H18G H 0.8397 0.6811 0.4772 0.054 Uiso 1 1 calc R B .
H18H H 0.8930 0.6551 0.5254 0.054 Uiso 1 1 calc R . .
N19D N 0.8419(4) 0.64529(17) 0.4061(4) 0.039(2) Uani 1 1 d . B .
H19D H 0.8527 0.6246 0.4149 0.046 Uiso 1 1 calc R . .
C20D C 0.8967(4) 0.6606(2) 0.3878(5) 0.042(3) Uani 1 1 d . . .
H20G H 0.8853 0.6825 0.3767 0.050 Uiso 1 1 calc R B .
H20H H 0.9401 0.6593 0.4358 0.050 Uiso 1 1 calc R . .
C21D C 0.9059(4) 0.6468(2) 0.3184(5) 0.035(2) Uani 1 1 d . B .
C22D C 0.9688(5) 0.6382(2) 0.3254(5) 0.040(3) Uani 1 1 d . . .
H22D H 1.0049 0.6376 0.3771 0.048 Uiso 1 1 calc R B .
C23D C 0.9817(5) 0.63025(19) 0.2611(5) 0.040(3) Uani 1 1 d . B .
H23D H 1.0262 0.6249 0.2678 0.049 Uiso 1 1 calc R . .
C24D C 0.9282(5) 0.63025(19) 0.1856(5) 0.040(3) Uani 1 1 d . . .
H24D H 0.9363 0.6248 0.1402 0.048 Uiso 1 1 calc R B .
C25D C 0.8643(5) 0.6380(2) 0.1761(5) 0.044(3) Uani 1 1 d . B .
H25D H 0.8280 0.6375 0.1245 0.053 Uiso 1 1 calc R . .
C26D C 0.8523(5) 0.6467(2) 0.2435(6) 0.042(3) Uani 1 1 d . . .
O27D O 0.7902(3) 0.65515(15) 0.2365(3) 0.0487(18) Uani 1 1 d . B .
Cl1O Cl 0.73421(19) 0.73040(8) 0.30432(19) 0.0456(12) Uani 0.661(6) 1 d PDU B 1
O1O O 0.7615(4) 0.70388(13) 0.3540(4) 0.055(2) Uani 0.661(6) 1 d PDU B 1
O2O O 0.7149(4) 0.72218(17) 0.2217(3) 0.050(2) Uani 0.661(6) 1 d PDU B 1
O3O O 0.7843(4) 0.75433(15) 0.3268(5) 0.059(3) Uani 0.661(6) 1 d PDU B 1
O4O O 0.6752(3) 0.74100(18) 0.3145(4) 0.052(2) Uani 0.661(6) 1 d PDU B 1
Cl2O Cl 0.7418(4) 0.73152(15) 0.3265(4) 0.0457(19) Uani 0.339(6) 1 d PDU B 2
O1O' O 0.7512(7) 0.7329(3) 0.4089(4) 0.052(4) Uani 0.339(6) 1 d PDU B 2
O2O' O 0.7937(7) 0.7493(3) 0.3164(9) 0.057(4) Uani 0.339(6) 1 d PDU B 2
O3O' O 0.7460(7) 0.70016(19) 0.3045(8) 0.048(3) Uani 0.339(6) 1 d PDU B 2
O4O' O 0.6761(5) 0.7437(3) 0.2762(7) 0.057(4) Uani 0.339(6) 1 d PDU B 2
Cl1P Cl 0.70022(15) 0.60649(6) -0.01072(15) 0.0558(10) Uani 0.903(5) 1 d PDU C
1
O1P O 0.7028(3) 0.61341(13) 0.0674(2) 0.053(2) Uani 0.903(5) 1 d PDU C 1
O2P O 0.6626(3) 0.62998(11) -0.0664(3) 0.056(2) Uani 0.903(5) 1 d PDU C 1
O3P O 0.7683(2) 0.60559(13) -0.0060(4) 0.056(2) Uani 0.903(5) 1 d PDU C 1
O4P O 0.6683(3) 0.57722(10) -0.0367(4) 0.073(2) Uani 0.903(5) 1 d PDU C 1
Cl2P Cl 0.6527(12) 0.6071(5) -0.0443(13) 0.061(3) Uani 0.097(5) 1 d PDU C 2
O1P' O 0.675(2) 0.6361(6) -0.005(3) 0.057(4) Uani 0.097(5) 1 d PDU C 2
O2P' O 0.649(3) 0.6088(11) -0.1242(17) 0.060(5) Uani 0.097(5) 1 d PDU C 2
O3P' O 0.5865(16) 0.5999(11) -0.048(3) 0.064(7) Uani 0.097(5) 1 d PDU C 2
O4P' O 0.700(2) 0.5835(8) 0.000(3) 0.064(6) Uani 0.097(5) 1 d PDU C 2
N1U N 0.6268(7) 0.7466(3) -0.0368(9) 0.123(5) Uani 1 1 d U . .
C2U C 0.6626(7) 0.7578(3) 0.0223(10) 0.094(5) Uani 1 1 d . . .
C3U C 0.7048(7) 0.7738(3) 0.0906(8) 0.096(5) Uani 1 1 d U . .
H3U1 H 0.6892 0.7950 0.0892 0.143 Uiso 1 1 d R . .
H3U2 H 0.7050 0.7634 0.1380 0.143 Uiso 1 1 d R . .
H3U3 H 0.7508 0.7739 0.0929 0.143 Uiso 1 1 d R . .
Cu7 Cu 0.92730(11) 0.53392(3) 0.08176(11) 0.1017(6) Uani 1 1 d U . .
Cu8 Cu 1.0000 0.5000 0.0000 0.1206(10) Uani 1 2 d SU . .
O1E O 0.9121(6) 0.5150(2) -0.0218(6) 0.109(4) Uani 1 1 d . . .
C2E C 0.8680(11) 0.5295(3) -0.0842(11) 0.128(9) Uani 1 1 d . . .
C3E C 0.8821(11) 0.5396(3) -0.1466(11) 0.144(8) Uani 1 1 d . . .
H3E H 0.9245 0.5350 -0.1479 0.173 Uiso 1 1 calc R . .
C4E C 0.8336(12) 0.5566(4) -0.2081(11) 0.163(11) Uani 1 1 d . . .
H4E H 0.8440 0.5640 -0.2504 0.195 Uiso 1 1 calc R . .
C5E C 0.7699(11) 0.5630(3) -0.2090(10) 0.138(8) Uani 1 1 d . . .
H5E H 0.7369 0.5746 -0.2507 0.166 Uiso 1 1 calc R . .
C6E C 0.7574(11) 0.5513(3) -0.1451(10) 0.149(9) Uani 1 1 d . . .
H6E H 0.7147 0.5553 -0.1442 0.179 Uiso 1 1 calc R . .
C7E C 0.8032(9) 0.5344(3) -0.0845(8) 0.105(6) Uani 1 1 d . . .
C8E C 0.7890(8) 0.5254(3) -0.0142(8) 0.104(6) Uani 1 1 d . . .
H8E1 H 0.7411 0.5301 -0.0260 0.125 Uiso 1 1 calc R . .
H8E2 H 0.7954 0.5030 -0.0059 0.125 Uiso 1 1 calc R . .
N9E N 0.8315(7) 0.5407(2) 0.0570(7) 0.110(5) Uani 1 1 d . . .
H9E H 0.8246 0.5614 0.0443 0.132 Uiso 1 1 calc R . .
C10E C 0.8068(8) 0.5361(2) 0.1241(8) 0.098(6) Uani 1 1 d . . .
H10I H 0.7588 0.5425 0.1046 0.118 Uiso 1 1 calc R . .
H10J H 0.8096 0.5141 0.1384 0.118 Uiso 1 1 calc R . .
C11E C 0.8500(9) 0.5549(3) 0.1984(8) 0.102(6) Uani 1 1 d . . .
H11E H 0.8491 0.5764 0.1795 0.123 Uiso 1 1 calc R . .
C12E C 0.8135(9) 0.5554(3) 0.2544(8) 0.110(6) Uani 1 1 d . . .
C13E C 0.7552(8) 0.5726(2) 0.2369(8) 0.092(5) Uani 1 1 d . . .
H13E H 0.7368 0.5840 0.1885 0.110 Uiso 1 1 calc R . .
C14E C 0.7236(9) 0.5736(3) 0.2887(8) 0.106(6) Uani 1 1 d . . .
H14E H 0.6834 0.5853 0.2755 0.128 Uiso 1 1 calc R . .
C15E C 0.7504(8) 0.5576(3) 0.3586(9) 0.108(6) Uani 1 1 d . . .
H15E H 0.7268 0.5574 0.3921 0.130 Uiso 1 1 calc R . .
C16E C 0.8104(7) 0.5416(3) 0.3826(7) 0.088(4) Uani 1 1 d . . .
H16E H 0.8294 0.5319 0.4334 0.105 Uiso 1 1 calc R . .
C17E C 0.8432(7) 0.5401(3) 0.3296(8) 0.092(5) Uani 1 1 d . . .
H17E H 0.8842 0.5290 0.3442 0.111 Uiso 1 1 calc R . .
C18E C 0.9226(9) 0.5465(3) 0.2405(9) 0.112(7) Uani 1 1 d . . .
H18I H 0.9432 0.5584 0.2908 0.134 Uiso 1 1 calc R . .
H18J H 0.9262 0.5245 0.2547 0.134 Uiso 1 1 calc R . .
N19E N 0.9598(8) 0.5522(2) 0.1925(6) 0.116(6) Uani 1 1 d . . .
H19E H 0.9591 0.5733 0.1856 0.139 Uiso 1 1 calc R . .
C20E C 1.0315(9) 0.5441(3) 0.2428(9) 0.126(8) Uani 1 1 d . . .
H20I H 1.0345 0.5216 0.2497 0.152 Uiso 1 1 calc R . .
H20J H 1.0443 0.5533 0.2964 0.152 Uiso 1 1 calc R . .
C21E C 1.0833(10) 0.5541(3) 0.2114(8) 0.113(7) Uani 1 1 d . . .
C22E C 1.1387(8) 0.5735(2) 0.2541(8) 0.100(6) Uani 1 1 d . . .
H22E H 1.1434 0.5831 0.3025 0.120 Uiso 1 1 calc R . .
C23E C 1.1854(10) 0.5778(3) 0.2228(12) 0.139(9) Uani 1 1 d . . .
H23E H 1.2252 0.5892 0.2532 0.167 Uiso 1 1 calc R . .
C24E C 1.1778(10) 0.5668(3) 0.1513(10) 0.132(8) Uani 1 1 d . . .
H24E H 1.2096 0.5715 0.1295 0.158 Uiso 1 1 calc R . .
C25E C 1.1219(8) 0.5486(3) 0.1103(9) 0.103(6) Uani 1 1 d . . .
H25E H 1.1171 0.5402 0.0605 0.124 Uiso 1 1 calc R . .
C26E C 1.0724(9) 0.5417(3) 0.1375(8) 0.097(6) Uani 1 1 d . . .
O27E O 1.0191(6) 0.5240(2) 0.0961(5) 0.106(4) Uani 1 1 d . . .
Cl1Q Cl 0.9107(4) 0.45374(11) 0.1448(4) 0.0953(19) Uani 0.511(7) 1 d PDU D 1
O1Q O 0.8821(7) 0.4663(2) 0.1967(7) 0.100(3) Uani 0.511(7) 1 d PDU D 1
O2Q O 0.9449(6) 0.4777(2) 0.1219(8) 0.102(3) Uani 0.511(7) 1 d PDU D 1
O3Q O 0.9583(6) 0.4299(2) 0.1863(8) 0.093(3) Uani 0.511(7) 1 d PDU D 1
O4Q O 0.8574(6) 0.4412(3) 0.0742(6) 0.108(4) Uani 0.511(7) 1 d PDU D 1
Cl2Q Cl 0.9291(4) 0.44785(11) 0.1274(4) 0.098(2) Uani 0.489(7) 1 d PDU D 2
O1Q' O 0.8639(5) 0.4338(3) 0.0838(8) 0.103(3) Uani 0.489(7) 1 d PDU D 2
O2Q' O 0.9678(7) 0.4291(3) 0.1957(6) 0.098(3) Uani 0.489(7) 1 d PDU D 2
O3Q' O 0.9204(8) 0.47789(16) 0.1542(8) 0.101(3) Uani 0.489(7) 1 d PDU D 2
O4Q' O 0.9647(7) 0.4503(2) 0.0765(8) 0.100(3) Uani 0.489(7) 1 d PDU D 2
N1V N 0.9379(6) 0.5855(2) 0.0347(6) 0.086(3) Uani 1 1 d U . .
C2V C 0.9270(7) 0.6001(3) -0.0147(8) 0.087(5) Uani 1 1 d . . .
C3V C 0.9129(10) 0.6239(4) -0.0718(11) 0.168(8) Uani 1 1 d U . .
H3V1 H 0.9136 0.6441 -0.0481 0.252 Uiso 1 1 d R . .
H3V2 H 0.9468 0.6233 -0.0942 0.252 Uiso 1 1 d R . .
H3V3 H 0.8678 0.6201 -0.1145 0.252 Uiso 1 1 d R . .
Cu9 Cu 0.61942(13) 0.47429(5) 0.52537(14) 0.0375(6) Uani 0.50 1 d PU E -1
Cu10 Cu 0.47568(12) 0.49142(5) 0.48518(14) 0.0469(7) Uani 0.50 1 d PDU E -1
Cu11 Cu 0.33916(14) 0.51615(5) 0.44202(15) 0.0441(7) Uani 0.50 1 d PU E -1
O1F O 0.5592(4) 0.4851(3) 0.5770(5) 0.042(2) Uani 0.50 1 d PDU E -1
C2F C 0.5710(12) 0.4775(5) 0.6543(12) 0.040(3) Uani 0.50 1 d PU E -1
C3F C 0.5174(11) 0.4676(4) 0.6717(12) 0.040(3) Uani 0.50 1 d PU E -1
H3F H 0.4731 0.4662 0.6300 0.048 Uiso 0.50 1 calc PR E -1
C4F C 0.5276(10) 0.4602(5) 0.7461(12) 0.043(3) Uani 0.50 1 d PU E -1
H4F H 0.4905 0.4544 0.7579 0.052 Uiso 0.50 1 calc PR E -1
C5F C 0.5935(11) 0.4608(4) 0.8071(14) 0.043(3) Uani 0.50 1 d PU E -1
H5F H 0.6013 0.4545 0.8597 0.051 Uiso 0.50 1 calc PR E -1
C6F C 0.6465(11) 0.4705(5) 0.7910(13) 0.043(3) Uani 0.50 1 d PU E -1
H6F H 0.6908 0.4719 0.8324 0.051 Uiso 0.50 1 calc PR E -1
C7F C 0.6340(12) 0.4784(5) 0.7120(13) 0.041(3) Uani 0.50 1 d PU E -1
C8F C 0.6872(10) 0.4919(4) 0.6904(11) 0.039(3) Uani 0.50 1 d PU E -1
H8F1 H 0.6733 0.5132 0.6723 0.047 Uiso 0.50 1 calc PR E -1
H8F2 H 0.7293 0.4932 0.7401 0.047 Uiso 0.50 1 calc PR E -1
N9F N 0.7044(8) 0.4771(3) 0.6299(9) 0.037(2) Uani 0.50 1 d PU E -1
H9F H 0.7180 0.4572 0.6471 0.045 Uiso 0.50 1 calc PR E -1
C10F C 0.7622(10) 0.4929(4) 0.6256(11) 0.036(3) Uani 0.50 1 d PU E -1
H10K H 0.8009 0.4923 0.6789 0.043 Uiso 0.50 1 calc PR E -1
H10L H 0.7503 0.5146 0.6114 0.043 Uiso 0.50 1 calc PR E -1
C11F C 0.7834(10) 0.4783(4) 0.5639(13) 0.038(2) Uani 0.50 1 d PU E -1
H11F H 0.7853 0.4556 0.5703 0.046 Uiso 0.50 1 calc PR E -1
C12F C 0.8516(11) 0.4902(4) 0.5721(12) 0.039(3) Uani 0.50 1 d PU E -1
C13F C 0.8778(11) 0.5179(4) 0.6116(12) 0.042(3) Uani 0.50 1 d PU E -1
H13F H 0.8519 0.5307 0.6302 0.050 Uiso 0.50 1 calc PR E -1
C14F C 0.9434(12) 0.5260(5) 0.6226(12) 0.043(3) Uani 0.50 1 d PU E -1
H14F H 0.9633 0.5439 0.6523 0.052 Uiso 0.50 1 calc PR E -1
C15F C 0.9790(11) 0.5093(5) 0.5925(12) 0.045(3) Uani 0.50 1 d PU E -1
H15F H 1.0225 0.5158 0.5979 0.054 Uiso 0.50 1 calc PR E -1
C16F C 0.9509(11) 0.4816(5) 0.5525(12) 0.043(3) Uani 0.50 1 d PU E -1
H16F H 0.9771 0.4688 0.5343 0.052 Uiso 0.50 1 calc PR E -1
C17F C 0.8887(10) 0.4733(5) 0.5401(12) 0.042(3) Uani 0.50 1 d PU E -1
H17F H 0.8692 0.4556 0.5089 0.050 Uiso 0.50 1 calc PR E -1
C18F C 0.7330(10) 0.4870(4) 0.4774(11) 0.037(3) Uani 0.50 1 d PU E -1
H18K H 0.7250 0.5094 0.4746 0.045 Uiso 0.50 1 calc PR E -1
H18L H 0.7537 0.4819 0.4399 0.045 Uiso 0.50 1 calc PR E -1
N19F N 0.6673(9) 0.4709(3) 0.4520(10) 0.040(2) Uani 0.50 1 d PU E -1
H19F H 0.6767 0.4502 0.4503 0.048 Uiso 0.50 1 calc PR E -1
C20F C 0.6218(10) 0.4798(4) 0.3675(11) 0.042(3) Uani 0.50 1 d PU E -1
H20K H 0.6093 0.5016 0.3671 0.051 Uiso 0.50 1 calc PR E -1
H20L H 0.6478 0.4779 0.3342 0.051 Uiso 0.50 1 calc PR E -1
C21F C 0.5590(10) 0.4616(4) 0.3300(11) 0.042(2) Uani 0.50 1 d PU E -1
C22F C 0.5406(10) 0.4483(4) 0.2545(11) 0.045(3) Uani 0.50 1 d PU E -1
H22F H 0.5701 0.4501 0.2282 0.054 Uiso 0.50 1 calc PR E -1
C23F C 0.4808(10) 0.4327(4) 0.2182(12) 0.046(3) Uani 0.50 1 d PU E -1
H23F H 0.4682 0.4240 0.1666 0.055 Uiso 0.50 1 calc PR E -1
C24F C 0.4396(10) 0.4299(4) 0.2577(11) 0.045(3) Uani 0.50 1 d PU E -1
H24F H 0.3999 0.4177 0.2338 0.054 Uiso 0.50 1 calc PR E -1
C25F C 0.4518(10) 0.4433(4) 0.3282(11) 0.045(3) Uani 0.50 1 d PU E -1
H25F H 0.4199 0.4421 0.3513 0.054 Uiso 0.50 1 calc PR E -1
C26F C 0.5114(11) 0.4587(4) 0.3658(12) 0.043(2) Uani 0.50 1 d PU E -1
O27F O 0.5301(6) 0.4733(3) 0.4366(7) 0.042(2) Uani 0.50 1 d PDU E -1
O1G O 0.3949(7) 0.4997(3) 0.3919(7) 0.053(3) Uani 0.50 1 d PU E -1
C2G C 0.3874(14) 0.5140(5) 0.3202(14) 0.054(3) Uani 0.50 1 d PU E -1
C3G C 0.4446(13) 0.5262(5) 0.3196(14) 0.056(4) Uani 0.50 1 d PU E -1
H3G H 0.4869 0.5244 0.3645 0.067 Uiso 0.50 1 calc PR E -1
C4G C 0.4379(13) 0.5425(5) 0.2447(15) 0.056(4) Uani 0.50 1 d PU E -1
H4G H 0.4758 0.5512 0.2389 0.068 Uiso 0.50 1 calc PR E -1
C5G C 0.3705(12) 0.5442(5) 0.1826(14) 0.059(4) Uani 0.50 1 d PU E -1
H5G H 0.3630 0.5544 0.1340 0.070 Uiso 0.50 1 calc PR E -1
C6G C 0.3171(12) 0.5313(5) 0.1925(13) 0.058(4) Uani 0.50 1 d PU E -1
H6G H 0.2731 0.5326 0.1504 0.069 Uiso 0.50 1 calc PR E -1
C7G C 0.3257(13) 0.5163(5) 0.2622(13) 0.054(3) Uani 0.50 1 d PU E -1
C8G C 0.2679(11) 0.5026(5) 0.2735(12) 0.054(3) Uani 0.50 1 d PU E -1
H8F3 H 0.2265 0.5050 0.2233 0.065 Uiso 0.50 1 calc PR E -1
H8F4 H 0.2763 0.4804 0.2836 0.065 Uiso 0.50 1 calc PR E -1
N9G N 0.2555(9) 0.5162(4) 0.3396(10) 0.051(3) Uani 0.50 1 d PU E -1
H9G H 0.2454 0.5367 0.3262 0.061 Uiso 0.50 1 calc PR E -1
C10G C 0.1929(11) 0.5025(5) 0.3436(13) 0.051(3) Uani 0.50 1 d PU E -1
H10M H 0.1537 0.5052 0.2914 0.061 Uiso 0.50 1 calc PR E -1
H10N H 0.1998 0.4803 0.3545 0.061 Uiso 0.50 1 calc PR E -1
C11G C 0.1783(12) 0.5174(5) 0.4072(13) 0.051(3) Uani 0.50 1 d PU E -1
H11G H 0.1741 0.5397 0.3941 0.061 Uiso 0.50 1 calc PR E -1
C12G C 0.1089(12) 0.5077(5) 0.4017(13) 0.053(3) Uani 0.50 1 d PU E -1
C13G C 0.0785(13) 0.4806(5) 0.3625(13) 0.054(4) Uani 0.50 1 d PU E -1
H13G H 0.1003 0.4671 0.3400 0.065 Uiso 0.50 1 calc PR E -1
C14G C 0.0129(13) 0.4746(5) 0.3586(13) 0.058(4) Uani 0.50 1 d PU E -1
H14G H -0.0094 0.4564 0.3329 0.069 Uiso 0.50 1 calc PR E -1
C15G C -0.0196(12) 0.4934(5) 0.3893(12) 0.057(4) Uani 0.50 1 d PU E -1
H15G H -0.0640 0.4885 0.3841 0.069 Uiso 0.50 1 calc PR E -1
C16G C 0.0121(12) 0.5196(5) 0.4284(13) 0.057(4) Uani 0.50 1 d PU E -1
H16G H -0.0100 0.5325 0.4519 0.068 Uiso 0.50 1 calc PR E -1
C17G C 0.0763(12) 0.5275(6) 0.4339(13) 0.054(3) Uani 0.50 1 d PU E -1
H17G H 0.0973 0.5460 0.4591 0.065 Uiso 0.50 1 calc PR E -1
C18G C 0.2277(11) 0.5153(5) 0.4894(14) 0.048(3) Uani 0.50 1 d PU E -1
H18M H 0.2375 0.4934 0.5037 0.058 Uiso 0.50 1 calc PR E -1
H18N H 0.2077 0.5240 0.5246 0.058 Uiso 0.50 1 calc PR E -1
N19G N 0.2928(9) 0.5315(4) 0.5052(10) 0.049(3) Uani 0.50 1 d PU E -1
H19G H 0.2807 0.5515 0.4880 0.058 Uiso 0.50 1 calc PR E -1
C20G C 0.3360(11) 0.5338(5) 0.5910(13) 0.051(3) Uani 0.50 1 d PU E -1
H20M H 0.3487 0.5130 0.6134 0.061 Uiso 0.50 1 calc PR E -1
H20N H 0.3101 0.5437 0.6181 0.061 Uiso 0.50 1 calc PR E -1
C21G C 0.3990(11) 0.5519(5) 0.6076(12) 0.053(3) Uani 0.50 1 d PU E -1
C22G C 0.4106(11) 0.5806(5) 0.6413(12) 0.060(3) Uani 0.50 1 d PU E -1
H22G H 0.3775 0.5899 0.6554 0.072 Uiso 0.50 1 calc PR E -1
C23G C 0.4702(11) 0.5960(5) 0.6549(13) 0.065(3) Uani 0.50 1 d PU E -1
H23G H 0.4787 0.6156 0.6794 0.078 Uiso 0.50 1 calc PR E -1
C24G C 0.5171(11) 0.5822(5) 0.6322(13) 0.063(3) Uani 0.50 1 d PU E -1
H24G H 0.5585 0.5926 0.6433 0.075 Uiso 0.50 1 calc PR E -1
C25G C 0.5071(11) 0.5550(5) 0.5955(13) 0.057(3) Uani 0.50 1 d PU E -1
H25G H 0.5400 0.5465 0.5796 0.069 Uiso 0.50 1 calc PR E -1
C26G C 0.4458(11) 0.5394(5) 0.5811(13) 0.051(3) Uani 0.50 1 d PU E -1
O27G O 0.4273(7) 0.5130(3) 0.5353(7) 0.045(2) Uani 0.50 1 d PU E -1
Cl1R Cl 0.3476(3) 0.43087(9) 0.5002(3) 0.0678(17) Uani 0.592(7) 1 d PDU F 1
O1R O 0.3772(5) 0.46088(13) 0.5078(6) 0.064(3) Uani 0.592(7) 1 d PDU F 1
O2R O 0.2753(3) 0.43339(19) 0.4719(5) 0.059(3) Uani 0.592(7) 1 d PDU F 1
O3R O 0.3747(5) 0.4159(2) 0.5770(4) 0.105(4) Uani 0.592(7) 1 d PDU F 1
O4R O 0.3639(5) 0.4130(2) 0.4442(5) 0.088(3) Uani 0.592(7) 1 d PDU F 1
Cl2R Cl 0.3499(3) 0.43110(12) 0.4779(3) 0.0568(19) Uani 0.408(7) 1 d PDU F 2
O1R' O 0.4202(4) 0.4372(3) 0.4962(8) 0.068(3) Uani 0.408(7) 1 d PDU F 2
O2R' O 0.3183(6) 0.45847(19) 0.4899(8) 0.064(3) Uani 0.408(7) 1 d PDU F 2
O3R' O 0.3455(7) 0.4071(2) 0.5293(6) 0.070(4) Uani 0.408(7) 1 d PDU F 2
O4R' O 0.3163(6) 0.4215(3) 0.3956(4) 0.068(4) Uani 0.408(7) 1 d PDU F 2
N1W N 0.6237(7) 0.4256(3) 0.5674(9) 0.126(5) Uani 1 1 d U . .
C2W C 0.5918(6) 0.4112(3) 0.5855(7) 0.065(4) Uani 1 1 d . E .
C3W C 0.5541(7) 0.3944(3) 0.6118(9) 0.107(5) Uani 1 1 d U . .
H3W1 H 0.5515 0.3737 0.5904 0.161 Uiso 1 1 d R E .
H3W2 H 0.5740 0.3936 0.6704 0.161 Uiso 1 1 d R . .
H3W3 H 0.5086 0.4032 0.5924 0.161 Uiso 1 1 d R . .
N1X N 0.2825(5) 0.5972(2) 1.0330(6) 0.080(3) Uani 1 1 d U . .
C2X C 0.2856(7) 0.5779(3) 0.9925(7) 0.081(4) Uani 1 1 d . . .
C3X C 0.2932(7) 0.5531(3) 0.9414(7) 0.096(5) Uani 1 1 d . . .
H3X1 H 0.2955 0.5623 0.8939 0.144 Uiso 1 1 d R . .
H3X2 H 0.3346 0.5413 0.9708 0.144 Uiso 1 1 d R . .
H3X3 H 0.2538 0.5395 0.9249 0.144 Uiso 1 1 d R . .
N1Y N 0.6847(12) 0.4944(5) 0.1940(14) 0.129(9) Uani 0.544(11) 1 d PDU G 1
C2Y C 0.6408(13) 0.5097(6) 0.1697(15) 0.144(10) Uani 0.544(11) 1 d PDU G 1
C3Y C 0.5893(15) 0.5295(6) 0.116(2) 0.179(12) Uani 0.544(11) 1 d PDU G 1
H3Y1 H 0.6114 0.5439 0.1603 0.268 Uiso 0.544(11) 1 d PR G 1
H3Y2 H 0.5642 0.5410 0.0667 0.268 Uiso 0.544(11) 1 d PR G 1
H3Y3 H 0.5579 0.5165 0.1282 0.268 Uiso 0.544(11) 1 d PR G 1
N1Y' N 0.4943(14) 0.5390(7) -0.0211(18) 0.135(9) Uani 0.456(11) 1 d PDU G 2
C2Y' C 0.5375(13) 0.5283(8) -0.0274(19) 0.123(9) Uani 0.456(11) 1 d PDU G 2
C3Y' C 0.5828(14) 0.5120(7) -0.0524(19) 0.112(9) Uani 0.456(11) 1 d PDU G 2
H3Y4 H 0.5827 0.5207 -0.1018 0.168 Uiso 0.456(11) 1 d PR G 2
H3Y5 H 0.6288 0.5128 -0.0100 0.168 Uiso 0.456(11) 1 d PR G 2
H3Y6 H 0.5674 0.4907 -0.0617 0.168 Uiso 0.456(11) 1 d PR G 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O27A Cu1 N9A 172.3(3) . .
O27A Cu1 O1A 78.5(3) . .
N9A Cu1 O1A 93.8(3) . .
O27A Cu1 N19A 92.7(3) . .
N9A Cu1 N19A 94.9(3) . .
O1A Cu1 N19A 170.8(3) . .
O27A Cu1 N1S 90.8(3) . .
N9A Cu1 N1S 88.7(3) . .
O1A Cu1 N1S 92.8(3) . .
N19A Cu1 N1S 90.1(3) . .
O27A Cu2 O1B 97.8(3) . .
O27A Cu2 O27B 174.6(3) . .
O1B Cu2 O27B 78.7(3) . .
O27A Cu2 O1A 80.2(3) . .
O1B Cu2 O1A 173.4(3) . .
O27B Cu2 O1A 102.8(2) . .
O27A Cu2 O1N' 84.8(10) . .
O1B Cu2 O1N' 106.0(10) . .
O27B Cu2 O1N' 100.0(10) . .
O1A Cu2 O1N' 80.2(10) . .
O27B Cu3 O1B 77.0(2) . .
O27B Cu3 N19B 95.6(3) . .
O1B Cu3 N19B 171.9(3) . .
O27B Cu3 N9B 170.0(3) . .
O1B Cu3 N9B 93.2(3) . .
N19B Cu3 N9B 94.3(3) . .
O27B Cu3 O1M 85.6(2) . .
O1B Cu3 O1M 83.2(2) . .
N19B Cu3 O1M 99.7(3) . .
N9B Cu3 O1M 91.3(3) . .
C2A O1A Cu2 129.4(5) . .
C2A O1A Cu1 116.6(5) . .
Cu2 O1A Cu1 98.9(3) . .
O1A C2A C3A 122.2(9) . .
O1A C2A C7A 117.8(8) . .
C3A C2A C7A 120.1(9) . .
C4A C3A C2A 120.4(10) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C3A C4A C5A 120.9(10) . .
C3A C4A H4A 119.5 . .
C5A C4A H4A 119.5 . .
C4A C5A C6A 118.5(10) . .
C4A C5A H5A 120.8 . .
C6A C5A H5A 120.8 . .
C7A C6A C5A 121.0(10) . .
C7A C6A H6A 119.5 . .
C5A C6A H6A 119.5 . .
C2A C7A C6A 119.1(9) . .
C2A C7A C8A 119.5(8) . .
C6A C7A C8A 121.3(9) . .
N9A C8A C7A 111.5(8) . .
N9A C8A H8A1 109.3 . .
C7A C8A H8A1 109.3 . .
N9A C8A H8A2 109.3 . .
C7A C8A H8A2 109.3 . .
H8A1 C8A H8A2 108.0 . .
C8A N9A C10A 108.1(7) . .
C8A N9A Cu1 112.7(6) . .
C10A N9A Cu1 115.2(6) . .
C8A N9A H9A 106.8 . .
C10A N9A H9A 106.8 . .
Cu1 N9A H9A 106.8 . .
N9A C10A C11A 113.0(7) . .
N9A C10A H10A 109.0 . .
C11A C10A H10A 109.0 . .
N9A C10A H10B 109.0 . .
C11A C10A H10B 109.0 . .
H10A C10A H10B 107.8 . .
C18A C11A C10A 115.1(8) . .
C18A C11A C12A 109.1(8) . .
C10A C11A C12A 110.3(8) . .
C18A C11A H11A 107.3 . .
C10A C11A H11A 107.3 . .
C12A C11A H11A 107.3 . .
C17A C12A C13A 117.7(9) . .
C17A C12A C11A 121.1(8) . .
C13A C12A C11A 121.1(8) . .
C14A C13A C12A 119.7(9) . .
C14A C13A H13A 120.1 . .
C12A C13A H13A 120.1 . .
C15A C14A C13A 121.6(10) . .
C15A C14A H14A 119.2 . .
C13A C14A H14A 119.2 . .
C16A C15A C14A 119.0(10) . .
C16A C15A H15A 120.5 . .
C14A C15A H15A 120.5 . .
C15A C16A C17A 120.8(10) . .
C15A C16A H16A 119.6 . .
C17A C16A H16A 119.6 . .
C12A C17A C16A 120.9(9) . .
C12A C17A H17A 119.5 . .
C16A C17A H17A 119.5 . .
N19A C18A C11A 112.5(7) . .
N19A C18A H18A 109.1 . .
C11A C18A H18A 109.1 . .
N19A C18A H18B 109.1 . .
C11A C18A H18B 109.1 . .
H18A C18A H18B 107.8 . .
C20A N19A C18A 111.6(7) . .
C20A N19A Cu1 111.5(6) . .
C18A N19A Cu1 115.5(6) . .
C20A N19A H19A 105.8 . .
C18A N19A H19A 105.8 . .
Cu1 N19A H19A 105.8 . .
C21A C20A N19A 112.9(8) . .
C21A C20A H20A 109.0 . .
N19A C20A H20A 109.0 . .
C21A C20A H20B 109.0 . .
N19A C20A H20B 109.0 . .
H20A C20A H20B 107.8 . .
C22A C21A C26A 119.1(9) . .
C22A C21A C20A 123.3(9) . .
C26A C21A C20A 117.7(9) . .
C23A C22A C21A 120.3(10) . .
C23A C22A H22A 119.8 . .
C21A C22A H22A 119.8 . .
C22A C23A C24A 120.9(11) . .
C22A C23A H23A 119.6 . .
C24A C23A H23A 119.6 . .
C25A C24A C23A 119.5(10) . .
C25A C24A H24A 120.3 . .
C23A C24A H24A 120.3 . .
C24A C25A C26A 120.1(10) . .
C24A C25A H25A 119.9 . .
C26A C25A H25A 119.9 . .
O27A C26A C25A 122.3(9) . .
O27A C26A C21A 117.5(8) . .
C25A C26A C21A 120.1(10) . .
C26A O27A Cu2 129.0(6) . .
C26A O27A Cu1 116.8(5) . .
Cu2 O27A Cu1 101.2(3) . .
C2B O1B Cu2 131.1(6) . .
C2B O1B Cu3 121.8(5) . .
Cu2 O1B Cu3 101.1(3) . .
O1B C2B C3B 122.3(9) . .
O1B C2B C7B 117.8(8) . .
C3B C2B C7B 119.9(10) . .
C4B C3B C2B 120.3(10) . .
C4B C3B H3B 119.8 . .
C2B C3B H3B 119.8 . .
C5B C4B C3B 120.9(10) . .
C5B C4B H4B 119.5 . .
C3B C4B H4B 119.5 . .
C4B C5B C6B 117.9(11) . .
C4B C5B H5B 121.1 . .
C6B C5B H5B 121.1 . .
C5B C6B C7B 124.1(10) . .
C5B C6B H6B 118.0 . .
C7B C6B H6B 118.0 . .
C6B C7B C2B 116.7(9) . .
C6B C7B C8B 123.3(9) . .
C2B C7B C8B 120.0(9) . .
C7B C8B N9B 111.2(7) . .
C7B C8B H8B1 109.4 . .
N9B C8B H8B1 109.4 . .
C7B C8B H8B2 109.4 . .
N9B C8B H8B2 109.4 . .
H8B1 C8B H8B2 108.0 . .
C8B N9B C10B 108.5(7) . .
C8B N9B Cu3 113.1(6) . .
C10B N9B Cu3 115.6(6) . .
C8B N9B H9B 106.3 . .
C10B N9B H9B 106.3 . .
Cu3 N9B H9B 106.3 . .
N9B C10B C11B 112.4(7) . .
N9B C10B H10C 109.1 . .
C11B C10B H10C 109.1 . .
N9B C10B H10D 109.1 . .
C11B C10B H10D 109.1 . .
H10C C10B H10D 107.9 . .
C18B C11B C12B 111.5(8) . .
C18B C11B C10B 112.6(7) . .
C12B C11B C10B 108.7(8) . .
C18B C11B H11B 107.9 . .
C12B C11B H11B 107.9 . .
C10B C11B H11B 107.9 . .
C17B C12B C13B 116.2(10) . .
C17B C12B C11B 124.6(10) . .
C13B C12B C11B 119.2(10) . .
C14B C13B C12B 121.4(12) . .
C14B C13B H13B 119.3 . .
C12B C13B H13B 119.3 . .
C13B C14B C15B 119.8(12) . .
C13B C14B H14B 120.1 . .
C15B C14B H14B 120.1 . .
C16B C15B C14B 119.0(11) . .
C16B C15B H15B 120.5 . .
C14B C15B H15B 120.5 . .
C15B C16B C17B 121.4(12) . .
C15B C16B H16B 119.3 . .
C17B C16B H16B 119.3 . .
C12B C17B C16B 122.0(12) . .
C12B C17B H17B 119.0 . .
C16B C17B H17B 119.0 . .
N19B C18B C11B 113.7(7) . .
N19B C18B H18C 108.8 . .
C11B C18B H18C 108.8 . .
N19B C18B H18D 108.8 . .
C11B C18B H18D 108.8 . .
H18C C18B H18D 107.7 . .
C18B N19B C20B 107.1(7) . .
C18B N19B Cu3 117.2(6) . .
C20B N19B Cu3 110.9(5) . .
C18B N19B H19B 107.1 . .
C20B N19B H19B 107.1 . .
Cu3 N19B H19B 107.1 . .
N19B C20B C21B 114.5(8) . .
N19B C20B H20C 108.6 . .
C21B C20B H20C 108.6 . .
N19B C20B H20D 108.6 . .
C21B C20B H20D 108.6 . .
H20C C20B H20D 107.6 . .
C22B C21B C26B 120.4(9) . .
C22B C21B C20B 119.8(9) . .
C26B C21B C20B 119.5(8) . .
C23B C22B C21B 120.5(9) . .
C23B C22B H22B 119.8 . .
C21B C22B H22B 119.8 . .
C24B C23B C22B 119.1(10) . .
C24B C23B H23B 120.5 . .
C22B C23B H23B 120.5 . .
C23B C24B C25B 122.3(10) . .
C23B C24B H24B 118.8 . .
C25B C24B H24B 118.8 . .
C24B C25B C26B 118.9(9) . .
C24B C25B H25B 120.6 . .
C26B C25B H25B 120.6 . .
O27B C26B C21B 118.8(8) . .
O27B C26B C25B 122.4(8) . .
C21B C26B C25B 118.8(9) . .
C26B O27B Cu2 129.4(5) . .
C26B O27B Cu3 122.7(5) . .
Cu2 O27B Cu3 101.5(3) . .
O2M Cl1M O3M 109.0(7) . .
O2M Cl1M O1M 109.6(5) . .
O3M Cl1M O1M 109.6(5) . .
O2M Cl1M O4M 109.0(5) . .
O3M Cl1M O4M 110.2(5) . .
O1M Cl1M O4M 109.3(5) . .
Cl1M O1M Cu3 145.8(4) . .
O2N Cl1N O1N 109.7(3) . .
O2N Cl1N O3N 109.8(3) . .
O1N Cl1N O3N 109.4(3) . .
O2N Cl1N O4N 109.6(3) . .
O1N Cl1N O4N 109.0(3) . .
O3N Cl1N O4N 109.2(3) . .
O2N' Cl2N O4N' 109.7(4) . .
O2N' Cl2N O3N' 109.6(4) . .
O4N' Cl2N O3N' 109.5(4) . .
O2N' Cl2N O1N' 109.4(4) . .
O4N' Cl2N O1N' 109.4(4) . .
O3N' Cl2N O1N' 109.3(4) . .
Cl2N O1N' Cu2 143(2) . .
C2S N1S Cu1 151.6(9) . .
N1S C2S C3S 176.6(15) . .
C2S C3S H3S1 110.1 . .
C2S C3S H3S2 108.8 . .
H3S1 C3S H3S2 109.5 . .
C2S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1T C2T C3T 175.5(17) . .
C2T C3T H3T1 109.9 . .
C2T C3T H3T2 110.0 . .
H3T1 C3T H3T2 109.5 . .
C2T C3T H3T3 108.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.4 . .
O27C Cu4 O1C 77.3(3) . .
O27C Cu4 N19C 93.0(3) . .
O1C Cu4 N19C 170.2(3) . .
O27C Cu4 N9C 170.0(3) . .
O1C Cu4 N9C 93.2(3) . .
N19C Cu4 N9C 96.6(3) . .
O27C Cu4 O1P' 74.7(13) . .
O1C Cu4 O1P' 74.8(12) . .
N19C Cu4 O1P' 102.8(12) . .
N9C Cu4 O1P' 105.9(13) . .
O1C Cu5 O27C 78.4(3) . .
O1C Cu5 O1D 178.7(3) . .
O27C Cu5 O1D 100.3(3) . .
O1C Cu5 O27D 104.2(3) . .
O27C Cu5 O27D 176.9(3) . .
O1D Cu5 O27D 77.0(3) . .
O1D Cu6 O27D 77.0(3) . .
O1D Cu6 N19D 169.6(3) . .
O27D Cu6 N19D 93.6(3) . .
O1D Cu6 N9D 92.2(3) . .
O27D Cu6 N9D 169.1(3) . .
N19D Cu6 N9D 97.3(3) . .
O1D Cu6 O3O' 84.8(5) . .
O27D Cu6 O3O' 79.1(4) . .
N19D Cu6 O3O' 98.0(5) . .
N9D Cu6 O3O' 98.6(5) . .
C2C O1C Cu5 130.1(6) . .
C2C O1C Cu4 122.9(5) . .
Cu5 O1C Cu4 100.7(3) . .
O1C C2C C3C 122.7(9) . .
O1C C2C C7C 116.6(9) . .
C3C C2C C7C 120.7(10) . .
C2C C3C C4C 120.0(10) . .
C2C C3C H3C 120.0 . .
C4C C3C H3C 120.0 . .
C5C C4C C3C 120.6(10) . .
C5C C4C H4C 119.7 . .
C3C C4C H4C 119.7 . .
C4C C5C C6C 119.1(11) . .
C4C C5C H5C 120.4 . .
C6C C5C H5C 120.4 . .
C5C C6C C7C 121.3(10) . .
C5C C6C H6C 119.4 . .
C7C C6C H6C 119.4 . .
C2C C7C C6C 118.2(9) . .
C2C C7C C8C 120.5(9) . .
C6C C7C C8C 121.3(9) . .
N9C C8C C7C 112.8(7) . .
N9C C8C H8C1 109.0 . .
C7C C8C H8C1 109.0 . .
N9C C8C H8C2 109.0 . .
C7C C8C H8C2 109.0 . .
H8C1 C8C H8C2 107.8 . .
C10C N9C C8C 108.5(7) . .
C10C N9C Cu4 116.4(6) . .
C8C N9C Cu4 110.6(5) . .
C10C N9C H9C 107.0 . .
C8C N9C H9C 107.0 . .
Cu4 N9C H9C 107.0 . .
N9C C10C C11C 112.0(8) . .
N9C C10C H10E 109.2 . .
C11C C10C H10E 109.2 . .
N9C C10C H10F 109.2 . .
C11C C10C H10F 109.2 . .
H10E C10C H10F 107.9 . .
C10C C11C C18C 111.6(8) . .
C10C C11C C12C 109.3(8) . .
C18C C11C C12C 111.5(8) . .
C10C C11C H11C 108.1 . .
C18C C11C H11C 108.1 . .
C12C C11C H11C 108.1 . .
C13C C12C C17C 119.5(10) . .
C13C C12C C11C 121.7(10) . .
C17C C12C C11C 118.8(9) . .
C12C C13C C14C 119.2(12) . .
C12C C13C H13C 120.4 . .
C14C C13C H13C 120.4 . .
C15C C14C C13C 120.5(13) . .
C15C C14C H14C 119.8 . .
C13C C14C H14C 119.8 . .
C16C C15C C14C 119.1(12) . .
C16C C15C H15C 120.5 . .
C14C C15C H15C 120.5 . .
C15C C16C C17C 121.7(12) . .
C15C C16C H16C 119.1 . .
C17C C16C H16C 119.1 . .
C16C C17C C12C 119.9(11) . .
C16C C17C H17C 120.0 . .
C12C C17C H17C 120.0 . .
N19C C18C C11C 112.3(7) . .
N19C C18C H18E 109.1 . .
C11C C18C H18E 109.1 . .
N19C C18C H18F 109.1 . .
C11C C18C H18F 109.1 . .
H18E C18C H18F 107.9 . .
C18C N19C C20C 110.1(7) . .
C18C N19C Cu4 114.5(6) . .
C20C N19C Cu4 112.4(6) . .
C18C N19C H19C 106.4 . .
C20C N19C H19C 106.4 . .
Cu4 N19C H19C 106.4 . .
N19C C20C C21C 112.2(8) . .
N19C C20C H20E 109.2 . .
C21C C20C H20E 109.2 . .
N19C C20C H20F 109.2 . .
C21C C20C H20F 109.2 . .
H20E C20C H20F 107.9 . .
C22C C21C C26C 119.6(9) . .
C22C C21C C20C 120.4(9) . .
C26C C21C C20C 119.9(9) . .
C21C C22C C23C 121.6(10) . .
C21C C22C H22C 119.2 . .
C23C C22C H22C 119.2 . .
C24C C23C C22C 118.5(11) . .
C24C C23C H23C 120.8 . .
C22C C23C H23C 120.8 . .
C23C C24C C25C 121.2(11) . .
C23C C24C H24C 119.4 . .
C25C C24C H24C 119.4 . .
C26C C25C C24C 120.5(10) . .
C26C C25C H25C 119.8 . .
C24C C25C H25C 119.8 . .
O27C C26C C25C 123.2(9) . .
O27C C26C C21C 118.0(9) . .
C25C C26C C21C 118.7(10) . .
C26C O27C Cu5 131.0(6) . .
C26C O27C Cu4 122.3(6) . .
Cu5 O27C Cu4 101.3(3) . .
C2D O1D Cu6 126.7(6) . .
C2D O1D Cu5 129.8(6) . .
Cu6 O1D Cu5 102.4(3) . .
O1D C2D C7D 117.6(10) . .
O1D C2D C3D 121.3(9) . .
C7D C2D C3D 121.1(10) . .
C4D C3D C2D 118.8(11) . .
C4D C3D H3D 120.6 . .
C2D C3D H3D 120.6 . .
C5D C4D C3D 122.6(12) . .
C5D C4D H4D 118.7 . .
C3D C4D H4D 118.7 . .
C4D C5D C6D 117.3(11) . .
C4D C5D H5D 121.3 . .
C6D C5D H5D 121.3 . .
C5D C6D C7D 123.6(11) . .
C5D C6D H6D 118.2 . .
C7D C6D H6D 118.2 . .
C2D C7D C6D 116.4(11) . .
C2D C7D C8D 120.0(10) . .
C6D C7D C8D 123.6(10) . .
C7D C8D N9D 112.9(9) . .
C7D C8D H8D1 109.0 . .
N9D C8D H8D1 109.0 . .
C7D C8D H8D2 109.0 . .
N9D C8D H8D2 109.0 . .
H8D1 C8D H8D2 107.8 . .
C10D N9D C8D 108.9(8) . .
C10D N9D Cu6 116.2(6) . .
C8D N9D Cu6 110.8(6) . .
C10D N9D H9D 106.8 . .
C8D N9D H9D 106.8 . .
Cu6 N9D H9D 106.8 . .
N9D C10D C11D 112.8(8) . .
N9D C10D H10G 109.0 . .
C11D C10D H10G 109.0 . .
N9D C10D H10H 109.0 . .
C11D C10D H10H 109.0 . .
H10G C10D H10H 107.8 . .
C10D C11D C18D 112.1(8) . .
C10D C11D C12D 109.1(8) . .
C18D C11D C12D 109.3(8) . .
C10D C11D H11D 108.8 . .
C18D C11D H11D 108.8 . .
C12D C11D H11D 108.8 . .
C17D C12D C13D 118.6(10) . .
C17D C12D C11D 123.0(10) . .
C13D C12D C11D 118.2(10) . .
C12D C13D C14D 120.1(12) . .
C12D C13D H13D 120.0 . .
C14D C13D H13D 120.0 . .
C15D C14D C13D 120.2(13) . .
C15D C14D H14D 119.9 . .
C13D C14D H14D 119.9 . .
C16D C15D C14D 119.9(12) . .
C16D C15D H15D 120.1 . .
C14D C15D H15D 120.1 . .
C15D C16D C17D 121.0(13) . .
C15D C16D H16D 119.5 . .
C17D C16D H16D 119.5 . .
C12D C17D C16D 120.1(11) . .
C12D C17D H17D 120.0 . .
C16D C17D H17D 120.0 . .
N19D C18D C11D 112.2(8) . .
N19D C18D H18G 109.2 . .
C11D C18D H18G 109.2 . .
N19D C18D H18H 109.2 . .
C11D C18D H18H 109.2 . .
H18G C18D H18H 107.9 . .
C18D N19D C20D 106.4(7) . .
C18D N19D Cu6 115.7(6) . .
C20D N19D Cu6 111.9(5) . .
C18D N19D H19D 107.5 . .
C20D N19D H19D 107.5 . .
Cu6 N19D H19D 107.5 . .
C21D C20D N19D 113.9(8) . .
C21D C20D H20G 108.8 . .
N19D C20D H20G 108.8 . .
C21D C20D H20H 108.8 . .
N19D C20D H20H 108.8 . .
H20G C20D H20H 107.7 . .
C22D C21D C26D 119.2(9) . .
C22D C21D C20D 120.7(9) . .
C26D C21D C20D 119.5(9) . .
C23D C22D C21D 122.8(10) . .
C23D C22D H22D 118.6 . .
C21D C22D H22D 118.6 . .
C22D C23D C24D 118.4(9) . .
C22D C23D H23D 120.8 . .
C24D C23D H23D 120.8 . .
C25D C24D C23D 120.8(9) . .
C25D C24D H24D 119.6 . .
C23D C24D H24D 119.6 . .
C24D C25D C26D 119.9(10) . .
C24D C25D H25D 120.1 . .
C26D C25D H25D 120.1 . .
O27D C26D C21D 119.3(9) . .
O27D C26D C25D 121.8(10) . .
C21D C26D C25D 119.0(9) . .
C26D O27D Cu5 130.9(6) . .
C26D O27D Cu6 126.6(6) . .
Cu5 O27D Cu6 100.4(3) . .
O3O Cl1O O1O 109.7(3) . .
O3O Cl1O O4O 109.5(3) . .
O1O Cl1O O4O 109.3(3) . .
O3O Cl1O O2O 109.8(3) . .
O1O Cl1O O2O 109.3(3) . .
O4O Cl1O O2O 109.2(3) . .
O2O' Cl2O O1O' 109.5(4) . .
O2O' Cl2O O3O' 109.4(4) . .
O1O' Cl2O O3O' 109.6(4) . .
O2O' Cl2O O4O' 109.6(4) . .
O1O' Cl2O O4O' 109.3(4) . .
O3O' Cl2O O4O' 109.4(4) . .
Cl2O O3O' Cu6 158.6(9) . .
O4P Cl1P O2P 110.1(3) . .
O4P Cl1P O3P 109.6(3) . .
O2P Cl1P O3P 109.1(3) . .
O4P Cl1P O1P 109.4(3) . .
O2P Cl1P O1P 109.5(3) . .
O3P Cl1P O1P 109.1(3) . .
O4P' Cl2P O1P' 109.7(4) . .
O4P' Cl2P O2P' 109.5(4) . .
O1P' Cl2P O2P' 109.4(4) . .
O4P' Cl2P O3P' 109.4(4) . .
O1P' Cl2P O3P' 109.4(4) . .
O2P' Cl2P O3P' 109.4(4) . .
Cl2P O1P' Cu4 140(3) . .
N1U C2U C3U 175.0(19) . .
C2U C3U H3U1 111.0 . .
C2U C3U H3U2 109.0 . .
H3U1 C3U H3U2 109.5 . .
C2U C3U H3U3 108.5 . .
H3U1 C3U H3U3 109.5 . .
H3U2 C3U H3U3 109.5 . .
O27E Cu7 N9E 173.4(5) . .
O27E Cu7 O1E 77.9(5) . .
N9E Cu7 O1E 95.7(5) . .
O27E Cu7 N19E 92.3(6) . .
N9E Cu7 N19E 94.0(6) . .
O1E Cu7 N19E 170.2(6) . .
O27E Cu7 N1V 90.8(4) . .
N9E Cu7 N1V 91.4(4) . .
O1E Cu7 N1V 92.7(4) . .
N19E Cu7 N1V 87.0(4) . .
O1E Cu8 O1E 179.995(2) . 3_765
O1E Cu8 O27E 100.2(5) . 3_765
O1E Cu8 O27E 79.8(5) 3_765 3_765
O1E Cu8 O27E 79.8(5) . .
O1E Cu8 O27E 100.2(5) 3_765 .
O27E Cu8 O27E 180.0(8) 3_765 .
C2E O1E Cu8 131.0(12) . .
C2E O1E Cu7 114.4(10) . .
Cu8 O1E Cu7 100.9(6) . .
O1E C2E C3E 123(2) . .
O1E C2E C7E 116.0(15) . .
C3E C2E C7E 121(2) . .
C2E C3E C4E 119(2) . .
C2E C3E H3E 120.3 . .
C4E C3E H3E 120.3 . .
C3E C4E C5E 121.7(19) . .
C3E C4E H4E 119.1 . .
C5E C4E H4E 119.1 . .
C4E C5E C6E 116(2) . .
C4E C5E H5E 121.8 . .
C6E C5E H5E 121.8 . .
C7E C6E C5E 124(2) . .
C7E C6E H6E 118.2 . .
C5E C6E H6E 118.2 . .
C6E C7E C2E 118.1(17) . .
C6E C7E C8E 120.5(18) . .
C2E C7E C8E 120.8(17) . .
N9E C8E C7E 112.6(14) . .
N9E C8E H8E1 109.1 . .
C7E C8E H8E1 109.1 . .
N9E C8E H8E2 109.1 . .
C7E C8E H8E2 109.1 . .
H8E1 C8E H8E2 107.8 . .
C8E N9E C10E 111.6(12) . .
C8E N9E Cu7 111.5(9) . .
C10E N9E Cu7 118.7(11) . .
C8E N9E H9E 104.5 . .
C10E N9E H9E 104.5 . .
Cu7 N9E H9E 104.5 . .
C11E C10E N9E 110.8(11) . .
C11E C10E H10I 109.5 . .
N9E C10E H10I 109.5 . .
C11E C10E H10J 109.5 . .
N9E C10E H10J 109.5 . .
H10I C10E H10J 108.1 . .
C18E C11E C10E 117.2(13) . .
C18E C11E C12E 112.6(14) . .
C10E C11E C12E 108.0(14) . .
C18E C11E H11E 106.1 . .
C10E C11E H11E 106.1 . .
C12E C11E H11E 106.1 . .
C13E C12E C17E 118.8(13) . .
C13E C12E C11E 121.6(13) . .
C17E C12E C11E 119.3(16) . .
C14E C13E C12E 121.3(14) . .
C14E C13E H13E 119.4 . .
C12E C13E H13E 119.4 . .
C15E C14E C13E 119.5(16) . .
C15E C14E H14E 120.3 . .
C13E C14E H14E 120.3 . .
C14E C15E C16E 122.7(15) . .
C14E C15E H15E 118.7 . .
C16E C15E H15E 118.7 . .
C15E C16E C17E 118.5(14) . .
C15E C16E H16E 120.8 . .
C17E C16E H16E 120.8 . .
C16E C17E C12E 119.1(15) . .
C16E C17E H17E 120.5 . .
C12E C17E H17E 120.5 . .
N19E C18E C11E 112.3(14) . .
N19E C18E H18I 109.1 . .
C11E C18E H18I 109.1 . .
N19E C18E H18J 109.1 . .
C11E C18E H18J 109.1 . .
H18I C18E H18J 107.9 . .
C18E N19E C20E 106.6(13) . .
C18E N19E Cu7 119.7(12) . .
C20E N19E Cu7 111.8(8) . .
C18E N19E H19E 105.9 . .
C20E N19E H19E 105.9 . .
Cu7 N19E H19E 105.9 . .
N19E C20E C21E 116.3(13) . .
N19E C20E H20I 108.2 . .
C21E C20E H20I 108.2 . .
N19E C20E H20J 108.2 . .
C21E C20E H20J 108.2 . .
H20I C20E H20J 107.4 . .
C26E C21E C22E 122.6(16) . .
C26E C21E C20E 113.8(18) . .
C22E C21E C20E 123.5(15) . .
C23E C22E C21E 117.1(16) . .
C23E C22E H22E 121.4 . .
C21E C22E H22E 121.4 . .
C24E C23E C22E 123(2) . .
C24E C23E H23E 118.4 . .
C22E C23E H23E 118.4 . .
C23E C24E C25E 118(2) . .
C23E C24E H24E 121.2 . .
C25E C24E H24E 121.2 . .
C24E C25E C26E 124.1(18) . .
C24E C25E H25E 117.9 . .
C26E C25E H25E 117.9 . .
O27E C26E C21E 122.6(16) . .
O27E C26E C25E 122.4(14) . .
C21E C26E C25E 114.9(19) . .
C26E O27E Cu8 129.6(9) . .
C26E O27E Cu7 122.9(9) . .
Cu8 O27E Cu7 100.1(6) . .
O4Q Cl1Q O3Q 109.6(4) . .
O4Q Cl1Q O1Q 109.6(4) . .
O3Q Cl1Q O1Q 109.5(4) . .
O4Q Cl1Q O2Q 109.3(4) . .
O3Q Cl1Q O2Q 109.5(4) . .
O1Q Cl1Q O2Q 109.3(4) . .
O3Q' Cl2Q O1Q' 109.9(4) . .
O3Q' Cl2Q O4Q' 109.6(4) . .
O1Q' Cl2Q O4Q' 109.6(4) . .
O3Q' Cl2Q O2Q' 109.4(4) . .
O1Q' Cl2Q O2Q' 109.0(4) . .
O4Q' Cl2Q O2Q' 109.3(4) . .
C2V N1V Cu7 146.9(13) . .
N1V C2V C3V 170(2) . .
C2V C3V H3V1 111.8 . .
C2V C3V H3V2 108.7 . .
H3V1 C3V H3V2 109.5 . .
C2V C3V H3V3 107.9 . .
H3V1 C3V H3V3 109.4 . .
H3V2 C3V H3V3 109.5 . .
O27F Cu9 O1F 77.2(3) . .
O27F Cu9 N19F 92.7(6) . .
O1F Cu9 N19F 165.7(6) . .
O27F Cu9 N9F 170.3(5) . .
O1F Cu9 N9F 93.1(5) . .
N19F Cu9 N9F 96.8(7) . .
O27F Cu9 N1W 98.8(6) . .
O1F Cu9 N1W 90.2(5) . .
N19F Cu9 N1W 101.5(6) . .
N9F Cu9 N1W 80.9(6) . .
O27G Cu10 O1G 81.7(6) . .
O27G Cu10 O1F 98.9(6) . .
O1G Cu10 O1F 176.6(6) . .
O27G Cu10 O27F 174.2(5) . .
O1G Cu10 O27F 99.9(6) . .
O1F Cu10 O27F 79.1(6) . .
O1G Cu11 N19G 172.7(7) . .
O1G Cu11 O27G 79.4(6) . .
N19G Cu11 O27G 93.5(7) . .
O1G Cu11 N9G 93.2(7) . .
N19G Cu11 N9G 94.0(8) . .
O27G Cu11 N9G 172.4(7) . .
C2F O1F Cu10 130.4(14) . .
C2F O1F Cu9 124.3(11) . .
Cu10 O1F Cu9 100.7(5) . .
C7F C2F O1F 120(2) . .
C7F C2F C3F 120(2) . .
O1F C2F C3F 120(2) . .
C4F C3F C2F 121(2) . .
C4F C3F H3F 119.7 . .
C2F C3F H3F 119.7 . .
C3F C4F C5F 120(2) . .
C3F C4F H4F 120.1 . .
C5F C4F H4F 120.1 . .
C6F C5F C4F 120(2) . .
C6F C5F H5F 119.9 . .
C4F C5F H5F 119.9 . .
C5F C6F C7F 119(2) . .
C5F C6F H6F 120.7 . .
C7F C6F H6F 120.7 . .
C2F C7F C6F 120(2) . .
C2F C7F C8F 117(2) . .
C6F C7F C8F 122(2) . .
N9F C8F C7F 119.8(18) . .
N9F C8F H8F1 107.4 . .
C7F C8F H8F1 107.4 . .
N9F C8F H8F2 107.4 . .
C7F C8F H8F2 107.4 . .
H8F1 C8F H8F2 106.9 . .
C8F N9F C10F 109.0(16) . .
C8F N9F Cu9 109.1(13) . .
C10F N9F Cu9 116.0(12) . .
C8F N9F H9F 107.5 . .
C10F N9F H9F 107.5 . .
Cu9 N9F H9F 107.5 . .
N9F C10F C11F 111.8(17) . .
N9F C10F H10K 109.3 . .
C11F C10F H10K 109.3 . .
N9F C10F H10L 109.3 . .
C11F C10F H10L 109.3 . .
H10K C10F H10L 107.9 . .
C12F C11F C10F 111.4(19) . .
C12F C11F C18F 105.3(19) . .
C10F C11F C18F 110.9(17) . .
C12F C11F H11F 109.8 . .
C10F C11F H11F 109.8 . .
C18F C11F H11F 109.8 . .
C17F C12F C13F 120(2) . .
C17F C12F C11F 119.2(19) . .
C13F C12F C11F 121(2) . .
C14F C13F C12F 117(2) . .
C14F C13F H13F 121.3 . .
C12F C13F H13F 121.3 . .
C15F C14F C13F 122(2) . .
C15F C14F H14F 119.0 . .
C13F C14F H14F 119.0 . .
C14F C15F C16F 119(2) . .
C14F C15F H15F 120.6 . .
C16F C15F H15F 120.6 . .
C17F C16F C15F 121(2) . .
C17F C16F H16F 119.5 . .
C15F C16F H16F 119.5 . .
C16F C17F C12F 121(2) . .
C16F C17F H17F 119.7 . .
C12F C17F H17F 119.8 . .
N19F C18F C11F 112.6(17) . .
N19F C18F H18K 109.1 . .
C11F C18F H18K 109.1 . .
N19F C18F H18L 109.1 . .
C11F C18F H18L 109.1 . .
H18K C18F H18L 107.8 . .
C18F N19F C20F 109.7(15) . .
C18F N19F Cu9 116.6(13) . .
C20F N19F Cu9 111.8(13) . .
C18F N19F H19F 106.0 . .
C20F N19F H19F 106.0 . .
Cu9 N19F H19F 106.0 . .
C21F C20F N19F 115.2(16) . .
C21F C20F H20K 108.5 . .
N19F C20F H20K 108.5 . .
C21F C20F H20L 108.5 . .
N19F C20F H20L 108.5 . .
H20K C20F H20L 107.5 . .
C22F C21F C26F 117(2) . .
C22F C21F C20F 120.9(18) . .
C26F C21F C20F 122.1(18) . .
C23F C22F C21F 121(2) . .
C23F C22F H22F 119.6 . .
C21F C22F H22F 119.6 . .
C22F C23F C24F 119(2) . .
C22F C23F H23F 120.6 . .
C24F C23F H23F 120.6 . .
C25F C24F C23F 124(2) . .
C25F C24F H24F 118.0 . .
C23F C24F H24F 118.0 . .
C24F C25F C26F 118(2) . .
C24F C25F H25F 121.0 . .
C26F C25F H25F 121.0 . .
O27F C26F C25F 124(2) . .
O27F C26F C21F 114.3(19) . .
C25F C26F C21F 121(2) . .
C26F O27F Cu10 130.2(13) . .
C26F O27F Cu9 127.8(11) . .
Cu10 O27F Cu9 101.1(6) . .
C2G O1G Cu10 129.3(16) . .
C2G O1G Cu11 115.4(13) . .
Cu10 O1G Cu11 99.5(6) . .
C7G C2G C3G 126(3) . .
C7G C2G O1G 118(2) . .
C3G C2G O1G 115(3) . .
C2G C3G C4G 117(2) . .
C2G C3G H3G 121.5 . .
C4G C3G H3G 121.5 . .
C5G C4G C3G 116(2) . .
C5G C4G H4G 122.2 . .
C3G C4G H4G 122.2 . .
C6G C5G C4G 121(3) . .
C6G C5G H5G 119.5 . .
C4G C5G H5G 119.5 . .
C5G C6G C7G 121(3) . .
C5G C6G H6G 119.3 . .
C7G C6G H6G 119.3 . .
C2G C7G C6G 119(3) . .
C2G C7G C8G 119(2) . .
C6G C7G C8G 122(2) . .
N9G C8G C7G 114(2) . .
N9G C8G H8F3 108.8 . .
C7G C8G H8F3 108.8 . .
N9G C8G H8F4 108.8 . .
C7G C8G H8F4 108.8 . .
H8F3 C8G H8F4 107.7 . .
C8G N9G C10G 110.7(17) . .
C8G N9G Cu11 111.8(15) . .
C10G N9G Cu11 115.9(15) . .
C8G N9G H9G 105.9 . .
C10G N9G H9G 105.9 . .
Cu11 N9G H9G 105.9 . .
C11G C10G N9G 110.7(19) . .
C11G C10G H10M 109.5 . .
N9G C10G H10M 109.5 . .
C11G C10G H10N 109.5 . .
N9G C10G H10N 109.5 . .
H10M C10G H10N 108.1 . .
C18G C11G C10G 119(2) . .
C18G C11G C12G 110(2) . .
C10G C11G C12G 111(2) . .
C18G C11G H11G 105.4 . .
C10G C11G H11G 105.4 . .
C12G C11G H11G 105.4 . .
C17G C12G C13G 122(3) . .
C17G C12G C11G 117(2) . .
C13G C12G C11G 121(2) . .
C12G C13G C14G 115(3) . .
C12G C13G H13G 122.3 . .
C14G C13G H13G 122.3 . .
C15G C14G C13G 124(3) . .
C15G C14G H14G 118.1 . .
C13G C14G H14G 118.1 . .
C14G C15G C16G 119(3) . .
C14G C15G H15G 120.3 . .
C16G C15G H15G 120.3 . .
C15G C16G C17G 121(2) . .
C15G C16G H16G 119.6 . .
C17G C16G H16G 119.6 . .
C12G C17G C16G 119(3) . .
C12G C17G H17G 120.6 . .
C16G C17G H17G 120.6 . .
C11G C18G N19G 114(3) . .
C11G C18G H18M 108.8 . .
N19G C18G H18M 108.8 . .
C11G C18G H18N 108.8 . .
N19G C18G H18N 108.8 . .
H18M C18G H18N 107.7 . .
C20G N19G C18G 112(2) . .
C20G N19G Cu11 114.0(15) . .
C18G N19G Cu11 113.6(13) . .
C20G N19G H19G 105.4 . .
C18G N19G H19G 105.4 . .
Cu11 N19G H19G 105.4 . .
N19G C20G C21G 112(2) . .
N19G C20G H20M 109.1 . .
C21G C20G H20M 109.1 . .
N19G C20G H20N 109.1 . .
C21G C20G H20N 109.1 . .
H20M C20G H20N 107.9 . .
C22G C21G C26G 119(2) . .
C22G C21G C20G 124(2) . .
C26G C21G C20G 117.0(19) . .
C21G C22G C23G 121(2) . .
C21G C22G H22G 119.7 . .
C23G C22G H22G 119.7 . .
C22G C23G C24G 119(2) . .
C22G C23G H23G 120.6 . .
C24G C23G H23G 120.6 . .
C25G C24G C23G 124(2) . .
C25G C24G H24G 118.2 . .
C23G C24G H24G 118.2 . .
C24G C25G C26G 118(2) . .
C24G C25G H25G 121.2 . .
C26G C25G H25G 121.2 . .
O27G C26G C21G 118(2) . .
O27G C26G C25G 122(2) . .
C21G C26G C25G 120(2) . .
C26G O27G Cu10 128.7(15) . .
C26G O27G Cu11 113.6(13) . .
Cu10 O27G Cu11 98.3(6) . .
O2R Cl1R O1R 109.9(3) . .
O2R Cl1R O3R 109.3(4) . .
O1R Cl1R O3R 109.5(4) . .
O2R Cl1R O4R 109.6(4) . .
O1R Cl1R O4R 109.3(4) . .
O3R Cl1R O4R 109.3(4) . .
O2R' Cl2R O3R' 109.8(4) . .
O2R' Cl2R O4R' 109.6(4) . .
O3R' Cl2R O4R' 109.4(4) . .
O2R' Cl2R O1R' 109.5(4) . .
O3R' Cl2R O1R' 109.4(4) . .
O4R' Cl2R O1R' 109.0(4) . .
C2W N1W Cu9 135.4(12) . .
N1W C2W C3W 176.6(18) . .
C2W C3W H3W1 107.9 . .
C2W C3W H3W2 111.2 . .
H3W1 C3W H3W2 109.5 . .
C2W C3W H3W3 109.3 . .
H3W1 C3W H3W3 109.5 . .
H3W2 C3W H3W3 109.5 . .
N1X C2X C3X 177.2(17) . .
C2X C3X H3X1 108.8 . .
C2X C3X H3X2 110.5 . .
H3X1 C3X H3X2 109.5 . .
C2X C3X H3X3 109.1 . .
H3X1 C3X H3X3 109.5 . .
H3X2 C3X H3X3 109.4 . .
N1Y C2Y C3Y 161(3) . .
C2Y C3Y H3Y1 81.0 . .
C2Y C3Y H3Y2 156.9 . .
H3Y1 C3Y H3Y2 109.5 . .
C2Y C3Y H3Y3 84.8 . .
H3Y1 C3Y H3Y3 109.5 . .
H3Y2 C3Y H3Y3 109.5 . .
N1Y' C2Y' C3Y' 167(3) . .
C2Y' C3Y' H3Y4 111.4 . .
C2Y' C3Y' H3Y5 109.6 . .
H3Y4 C3Y' H3Y5 109.5 . .
C2Y' C3Y' H3Y6 107.4 . .
H3Y4 C3Y' H3Y6 109.5 . .
H3Y5 C3Y' H3Y6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O27A 1.948(6) .
Cu1 N9A 1.977(8) .
Cu1 O1A 1.989(6) .
Cu1 N19A 2.018(7) .
Cu1 N1S 2.459(9) .
Cu2 O27A 1.923(6) .
Cu2 O1B 1.930(6) .
Cu2 O27B 1.932(5) .
Cu2 O1A 1.946(6) .
Cu2 O1N' 2.44(3) .
Cu3 O27B 1.959(6) .
Cu3 O1B 1.972(6) .
Cu3 N19B 1.989(7) .
Cu3 N9B 1.996(8) .
Cu3 O1M 2.430(6) .
O1A C2A 1.365(10) .
C2A C3A 1.385(13) .
C2A C7A 1.385(13) .
C3A C4A 1.368(14) .
C3A H3A 0.9500 .
C4A C5A 1.386(15) .
C4A H4A 0.9500 .
C5A C6A 1.395(14) .
C5A H5A 0.9500 .
C6A C7A 1.387(13) .
C6A H6A 0.9500 .
C7A C8A 1.512(13) .
C8A N9A 1.495(12) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
N9A C10A 1.497(11) .
N9A H9A 0.9300 .
C10A C11A 1.522(12) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A C18A 1.510(13) .
C11A C12A 1.528(12) .
C11A H11A 1.0000 .
C12A C17A 1.379(12) .
C12A C13A 1.393(13) .
C13A C14A 1.378(14) .
C13A H13A 0.9500 .
C14A C15A 1.363(14) .
C14A H14A 0.9500 .
C15A C16A 1.344(13) .
C15A H15A 0.9500 .
C16A C17A 1.387(13) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C18A N19A 1.476(11) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
N19A C20A 1.473(12) .
N19A H19A 0.9300 .
C20A C21A 1.470(13) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.400(14) .
C21A C26A 1.408(13) .
C22A C23A 1.367(15) .
C22A H22A 0.9500 .
C23A C24A 1.402(15) .
C23A H23A 0.9500 .
C24A C25A 1.387(13) .
C24A H24A 0.9500 .
C25A C26A 1.390(13) .
C25A H25A 0.9500 .
C26A O27A 1.363(11) .
O1B C2B 1.350(11) .
C2B C3B 1.393(13) .
C2B C7B 1.404(13) .
C3B C4B 1.385(14) .
C3B H3B 0.9500 .
C4B C5B 1.372(14) .
C4B H4B 0.9500 .
C5B C6B 1.372(14) .
C5B H5B 0.9500 .
C6B C7B 1.388(13) .
C6B H6B 0.9500 .
C7B C8B 1.493(13) .
C8B N9B 1.496(11) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
N9B C10B 1.504(11) .
N9B H9B 0.9300 .
C10B C11B 1.543(13) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B C18B 1.510(13) .
C11B C12B 1.530(13) .
C11B H11B 1.0000 .
C12B C17B 1.369(15) .
C12B C13B 1.411(14) .
C13B C14B 1.373(15) .
C13B H13B 0.9500 .
C14B C15B 1.399(17) .
C14B H14B 0.9500 .
C15B C16B 1.338(17) .
C15B H15B 0.9500 .
C16B C17B 1.382(15) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C18B N19B 1.487(10) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
N19B C20B 1.496(11) .
N19B H19B 0.9300 .
C20B C21B 1.504(13) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.387(13) .
C21B C26B 1.391(12) .
C22B C23B 1.382(13) .
C22B H22B 0.9500 .
C23B C24B 1.364(14) .
C23B H23B 0.9500 .
C24B C25B 1.379(13) .
C24B H24B 0.9500 .
C25B C26B 1.412(12) .
C25B H25B 0.9500 .
C26B O27B 1.358(10) .
Cl1M O2M 1.418(8) .
Cl1M O3M 1.431(9) .
Cl1M O1M 1.435(7) .
Cl1M O4M 1.446(8) .
Cl1N O2N 1.438(3) .
Cl1N O1N 1.441(3) .
Cl1N O3N 1.441(3) .
Cl1N O4N 1.445(3) .
Cl2N O2N' 1.440(3) .
Cl2N O4N' 1.440(3) .
Cl2N O3N' 1.441(3) .
Cl2N O1N' 1.442(3) .
N1S C2S 1.091(12) .
C2S C3S 1.428(18) .
C3S H3S1 0.9801 .
C3S H3S2 0.9799 .
C3S H3S3 0.9796 .
N1T C2T 1.133(15) .
C2T C3T 1.401(16) .
C3T H3T1 0.9799 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
Cu4 O27C 1.943(6) .
Cu4 O1C 1.962(6) .
Cu4 N19C 2.002(7) .
Cu4 N9C 2.005(7) .
Cu4 O1P' 2.18(4) .
Cu5 O1C 1.926(6) .
Cu5 O27C 1.930(6) .
Cu5 O1D 1.932(6) .
Cu5 O27D 1.960(7) .
Cu6 O1D 1.931(7) .
Cu6 O27D 1.961(6) .
Cu6 N19D 1.980(7) .
Cu6 N9D 2.006(8) .
Cu6 O3O' 2.272(12) .
O1C C2C 1.366(11) .
C2C C3C 1.369(13) .
C2C C7C 1.381(13) .
C3C C4C 1.372(14) .
C3C H3C 0.9500 .
C4C C5C 1.370(14) .
C4C H4C 0.9500 .
C5C C6C 1.373(14) .
C5C H5C 0.9500 .
C6C C7C 1.388(13) .
C6C H6C 0.9500 .
C7C C8C 1.501(12) .
C8C N9C 1.489(11) .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
N9C C10C 1.480(11) .
N9C H9C 0.9300 .
C10C C11C 1.530(13) .
C10C H10E 0.9900 .
C10C H10F 0.9900 .
C11C C18C 1.533(13) .
C11C C12C 1.537(13) .
C11C H11C 1.0000 .
C12C C13C 1.369(15) .
C12C C17C 1.382(14) .
C13C C14C 1.404(17) .
C13C H13C 0.9500 .
C14C C15C 1.382(19) .
C14C H14C 0.9500 .
C15C C16C 1.337(17) .
C15C H15C 0.9500 .
C16C C17C 1.381(14) .
C16C H16C 0.9500 .
C17C H17C 0.9500 .
C18C N19C 1.477(11) .
C18C H18E 0.9900 .
C18C H18F 0.9900 .
N19C C20C 1.485(11) .
N19C H19C 0.9300 .
C20C C21C 1.504(13) .
C20C H20E 0.9900 .
C20C H20F 0.9900 .
C21C C22C 1.382(13) .
C21C C26C 1.392(13) .
C22C C23C 1.389(14) .
C22C H22C 0.9500 .
C23C C24C 1.352(14) .
C23C H23C 0.9500 .
C24C C25C 1.395(15) .
C24C H24C 0.9500 .
C25C C26C 1.381(14) .
C25C H25C 0.9500 .
C26C O27C 1.348(12) .
O1D C2D 1.361(11) .
C2D C7D 1.388(14) .
C2D C3D 1.399(15) .
C3D C4D 1.370(15) .
C3D H3D 0.9500 .
C4D C5D 1.358(15) .
C4D H4D 0.9500 .
C5D C6D 1.380(16) .
C5D H5D 0.9500 .
C6D C7D 1.395(14) .
C6D H6D 0.9500 .
C7D C8D 1.480(14) .
C8D N9D 1.512(12) .
C8D H8D1 0.9900 .
C8D H8D2 0.9900 .
N9D C10D 1.486(12) .
N9D H9D 0.9300 .
C10D C11D 1.512(13) .
C10D H10G 0.9900 .
C10D H10H 0.9900 .
C11D C18D 1.532(13) .
C11D C12D 1.556(13) .
C11D H11D 1.0000 .
C12D C17D 1.361(14) .
C12D C13D 1.385(15) .
C13D C14D 1.392(15) .
C13D H13D 0.9500 .
C14D C15D 1.355(16) .
C14D H14D 0.9500 .
C15D C16D 1.339(16) .
C15D H15D 0.9500 .
C16D C17D 1.396(14) .
C16D H16D 0.9500 .
C17D H17D 0.9500 .
C18D N19D 1.498(11) .
C18D H18G 0.9900 .
C18D H18H 0.9900 .
N19D C20D 1.515(11) .
N19D H19D 0.9300 .
C20D C21D 1.497(12) .
C20D H20G 0.9900 .
C20D H20H 0.9900 .
C21D C22D 1.367(12) .
C21D C26D 1.386(13) .
C22D C23D 1.364(12) .
C22D H22D 0.9500 .
C23D C24D 1.392(13) .
C23D H23D 0.9500 .
C24D C25D 1.364(13) .
C24D H24D 0.9500 .
C25D C26D 1.417(13) .
C25D H25D 0.9500 .
C26D O27D 1.349(11) .
Cl1O O3O 1.439(3) .
Cl1O O1O 1.441(3) .
Cl1O O4O 1.442(3) .
Cl1O O2O 1.442(3) .
Cl2O O2O' 1.441(3) .
Cl2O O1O' 1.441(3) .
Cl2O O3O' 1.441(3) .
Cl2O O4O' 1.441(3) .
Cl1P O4P 1.438(3) .
Cl1P O2P 1.439(3) .
Cl1P O3P 1.443(3) .
Cl1P O1P 1.444(3) .
Cl2P O4P' 1.440(3) .
Cl2P O1P' 1.441(3) .
Cl2P O2P' 1.441(3) .
Cl2P O3P' 1.441(3) .
N1U C2U 1.151(19) .
C2U C3U 1.40(2) .
C3U H3U1 0.9800 .
C3U H3U2 0.9801 .
C3U H3U3 0.9802 .
Cu7 O27E 1.945(12) .
Cu7 N9E 1.956(14) .
Cu7 O1E 1.970(10) .
Cu7 N19E 2.021(12) .
Cu7 N1V 2.457(12) .
Cu8 O1E 1.896(12) .
Cu8 O1E 1.896(12) 3_765
Cu8 O27E 1.942(9) 3_765
Cu8 O27E 1.943(9) .
O1E C2E 1.31(2) .
C2E C3E 1.37(2) .
C2E C7E 1.42(3) .
C3E C4E 1.40(3) .
C3E H3E 0.9500 .
C4E C5E 1.40(3) .
C4E H4E 0.9500 .
C5E C6E 1.40(2) .
C5E H5E 0.9500 .
C6E C7E 1.36(2) .
C6E H6E 0.9500 .
C7E C8E 1.496(19) .
C8E N9E 1.417(18) .
C8E H8E1 0.9900 .
C8E H8E2 0.9900 .
N9E C10E 1.545(14) .
N9E H9E 0.9300 .
C10E C11E 1.53(2) .
C10E H10I 0.9900 .
C10E H10J 0.9900 .
C11E C18E 1.49(2) .
C11E C12E 1.535(18) .
C11E H11E 1.0000 .
C12E C13E 1.39(2) .
C12E C17E 1.426(19) .
C13E C14E 1.383(17) .
C13E H13E 0.9500 .
C14E C15E 1.362(18) .
C14E H14E 0.9500 .
C15E C16E 1.377(19) .
C15E H15E 0.9500 .
C16E C17E 1.424(17) .
C16E H16E 0.9500 .
C17E H17E 0.9500 .
C18E N19E 1.441(16) .
C18E H18I 0.9900 .
C18E H18J 0.9900 .
N19E C20E 1.48(2) .
N19E H19E 0.9300 .
C20E C21E 1.52(2) .
C20E H20I 0.9900 .
C20E H20J 0.9900 .
C21E C26E 1.387(19) .
C21E C22E 1.41(2) .
C22E C23E 1.37(2) .
C22E H22E 0.9500 .
C23E C24E 1.34(2) .
C23E H23E 0.9500 .
C24E C25E 1.38(2) .
C24E H24E 0.9500 .
C25E C26E 1.39(2) .
C25E H25E 0.9500 .
C26E O27E 1.337(19) .
Cl1Q O4Q 1.440(3) .
Cl1Q O3Q 1.441(3) .
Cl1Q O1Q 1.441(3) .
Cl1Q O2Q 1.442(3) .
Cl2Q O3Q' 1.440(3) .
Cl2Q O1Q' 1.441(3) .
Cl2Q O4Q' 1.441(3) .
Cl2Q O2Q' 1.443(3) .
N1V C2V 1.051(13) .
C2V C3V 1.42(2) .
C3V H3V1 0.9801 .
C3V H3V2 0.9803 .
C3V H3V3 0.9800 .
Cu9 O27F 1.949(15) .
Cu9 O1F 1.961(12) .
Cu9 N19F 2.017(17) .
Cu9 N9F 2.042(18) .
Cu9 N1W 2.250(14) .
Cu10 O27G 1.905(12) .
Cu10 O1G 1.911(14) .
Cu10 O1F 1.916(6) .
Cu10 O27F 1.917(6) .
Cu11 O1G 1.935(13) .
Cu11 N19G 1.941(17) .
Cu11 O27G 1.975(16) .
Cu11 N9G 2.001(19) .
O1F C2F 1.37(2) .
C2F C7F 1.34(3) .
C2F C3F 1.40(3) .
C3F C4F 1.33(3) .
C3F H3F 0.9500 .
C4F C5F 1.40(3) .
C4F H4F 0.9500 .
C5F C6F 1.37(3) .
C5F H5F 0.9500 .
C6F C7F 1.40(3) .
C6F H6F 0.9500 .
C7F C8F 1.49(3) .
C8F N9F 1.46(2) .
C8F H8F1 0.9900 .
C8F H8F2 0.9900 .
N9F C10F 1.46(3) .
N9F H9F 0.9300 .
C10F C11F 1.53(3) .
C10F H10K 0.9900 .
C10F H10L 0.9900 .
C11F C12F 1.51(3) .
C11F C18F 1.56(3) .
C11F H11F 1.0000 .
C12F C17F 1.39(3) .
C12F C13F 1.40(3) .
C13F C14F 1.40(3) .
C13F H13F 0.9500 .
C14F C15F 1.34(3) .
C14F H14F 0.9500 .
C15F C16F 1.41(3) .
C15F H15F 0.9500 .
C16F C17F 1.32(3) .
C16F H16F 0.9500 .
C17F H17F 0.9500 .
C18F N19F 1.48(3) .
C18F H18K 0.9900 .
C18F H18L 0.9900 .
N19F C20F 1.50(3) .
N19F H19F 0.9300 .
C20F C21F 1.48(3) .
C20F H20K 0.9900 .
C20F H20L 0.9900 .
C21F C22F 1.40(3) .
C21F C26F 1.44(3) .
C22F C23F 1.37(3) .
C22F H22F 0.9500 .
C23F C24F 1.37(3) .
C23F H23F 0.9500 .
C24F C25F 1.34(3) .
C24F H24F 0.9500 .
C25F C26F 1.36(3) .
C25F H25F 0.9500 .
C26F O27F 1.35(2) .
O1G C2G 1.40(3) .
C2G C7G 1.32(3) .
C2G C3G 1.35(4) .
C3G C4G 1.50(4) .
C3G H3G 0.9500 .
C4G C5G 1.44(3) .
C4G H4G 0.9500 .
C5G C6G 1.37(4) .
C5G H5G 0.9500 .
C6G C7G 1.38(3) .
C6G H6G 0.9500 .
C7G C8G 1.48(3) .
C8G N9G 1.47(3) .
C8G H8F3 0.9900 .
C8G H8F4 0.9900 .
N9G C10G 1.51(3) .
N9G H9G 0.9300 .
C10G C11G 1.48(3) .
C10G H10M 0.9900 .
C10G H10N 0.9900 .
C11G C18G 1.45(3) .
C11G C12G 1.53(3) .
C11G H11G 1.0000 .
C12G C17G 1.39(3) .
C12G C13G 1.40(3) .
C13G C14G 1.42(3) .
C13G H13G 0.9500 .
C14G C15G 1.34(3) .
C14G H14G 0.9500 .
C15G C16G 1.37(3) .
C15G H15G 0.9500 .
C16G C17G 1.40(3) .
C16G H16G 0.9500 .
C17G H17G 0.9500 .
C18G N19G 1.50(3) .
C18G H18M 0.9900 .
C18G H18N 0.9900 .
N19G C20G 1.46(3) .
N19G H19G 0.9300 .
C20G C21G 1.50(3) .
C20G H20M 0.9900 .
C20G H20N 0.9900 .
C21G C22G 1.37(3) .
C21G C26G 1.40(3) .
C22G C23G 1.38(3) .
C22G H22G 0.9500 .
C23G C24G 1.39(3) .
C23G H23G 0.9500 .
C24G C25G 1.34(3) .
C24G H24G 0.9500 .
C25G C26G 1.42(3) .
C25G H25G 0.9500 .
C26G O27G 1.39(3) .
Cl1R O2R 1.438(3) .
Cl1R O1R 1.439(3) .
Cl1R O3R 1.441(3) .
Cl1R O4R 1.443(3) .
Cl2R O2R' 1.439(3) .
Cl2R O3R' 1.440(3) .
Cl2R O4R' 1.442(3) .
Cl2R O1R' 1.442(3) .
N1W C2W 1.085(15) .
C2W C3W 1.327(17) .
C3W H3W1 0.9798 .
C3W H3W2 0.9798 .
C3W H3W3 0.9800 .
N1X C2X 1.143(14) .
C2X C3X 1.483(17) .
C3X H3X1 0.9801 .
C3X H3X2 0.9801 .
C3X H3X3 0.9801 .
N1Y C2Y 1.095(4) .
C2Y C3Y 1.436(4) .
C3Y H3Y1 0.9800 .
C3Y H3Y2 0.9801 .
C3Y H3Y3 0.9800 .
N1Y' C2Y' 1.095(4) .
C2Y' C3Y' 1.431(4) .
C3Y' H3Y4 0.9800 .
C3Y' H3Y5 0.9801 .
C3Y' H3Y6 0.9799 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9A H9A O2Q' 0.93 2.23 3.113(16) 157.9 3_666
N9A H9A O3Q 0.93 2.24 3.135(13) 162.2 3_666
N19A H19A N1X 0.93 2.49 3.211(12) 134.3 .
N9B H9B N1T 0.93 2.63 3.117(14) 113.4 .
N19B H19B O1N 0.93 2.22 3.088(9) 154.2 4_575
N19B H19B O2N' 0.93 2.01 2.73(3) 133.8 4_575
N9C H9C O4O 0.93 2.28 3.109(12) 148.4 4_575
N9C H9C O1O' 0.93 2.38 3.245(17) 154.0 4_575
N19C H19C N1U 0.93 2.50 3.069(17) 119.9 .
N9D H9D O3R 0.93 2.48 3.251(11) 140.1 3_666
N9D H9D O3R' 0.93 2.42 3.107(10) 130.4 3_666
N9E H9E O3P 0.93 2.27 3.152(12) 159.1 .
N9E H9E O4P' 0.93 2.66 3.20(3) 117.9 .
N19F H19F O2M 0.93 2.51 3.267(19) 138.6 3_666
N19G H19G O2M 0.93 2.30 2.904(17) 122.5 .
N19G H19G O4M 0.93 2.27 3.199(19) 176.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O27A Cu2 O1A C2A -127.7(7) .
O27B Cu2 O1A C2A 47.7(7) .
O1N' Cu2 O1A C2A 145.8(12) .
O27A Cu2 O1A Cu1 7.9(3) .
O27B Cu2 O1A Cu1 -176.6(2) .
O1N' Cu2 O1A Cu1 -78.5(11) .
O27A Cu1 O1A C2A 135.0(6) .
N9A Cu1 O1A C2A -44.1(6) .
N1S Cu1 O1A C2A 44.8(6) .
O27A Cu1 O1A Cu2 -7.9(3) .
N9A Cu1 O1A Cu2 173.1(3) .
N1S Cu1 O1A Cu2 -98.1(3) .
Cu2 O1A C2A C3A 1.2(12) .
Cu1 O1A C2A C3A -128.3(8) .
Cu2 O1A C2A C7A -178.7(6) .
Cu1 O1A C2A C7A 51.8(10) .
O1A C2A C3A C4A 178.5(8) .
C7A C2A C3A C4A -1.7(14) .
C2A C3A C4A C5A 1.9(15) .
C3A C4A C5A C6A -2.1(15) .
C4A C5A C6A C7A 2.2(15) .
O1A C2A C7A C6A -178.5(8) .
C3A C2A C7A C6A 1.7(14) .
O1A C2A C7A C8A 2.6(13) .
C3A C2A C7A C8A -177.3(9) .
C5A C6A C7A C2A -1.9(14) .
C5A C6A C7A C8A 177.0(9) .
C2A C7A C8A N9A -63.0(11) .
C6A C7A C8A N9A 118.1(10) .
C7A C8A N9A C10A -175.1(8) .
C7A C8A N9A Cu1 56.5(9) .
O1A Cu1 N9A C8A -9.5(6) .
N19A Cu1 N9A C8A 167.7(6) .
N1S Cu1 N9A C8A -102.3(6) .
O1A Cu1 N9A C10A -134.2(6) .
N19A Cu1 N9A C10A 43.1(6) .
N1S Cu1 N9A C10A 133.1(6) .
C8A N9A C10A C11A 175.3(7) .
Cu1 N9A C10A C11A -57.7(9) .
N9A C10A C11A C18A 66.6(10) .
N9A C10A C11A C12A -169.5(7) .
C18A C11A C12A C17A -103.5(11) .
C10A C11A C12A C17A 129.1(10) .
C18A C11A C12A C13A 73.4(12) .
C10A C11A C12A C13A -54.0(12) .
C17A C12A C13A C14A -2.2(16) .
C11A C12A C13A C14A -179.2(10) .
C12A C13A C14A C15A -1.1(19) .
C13A C14A C15A C16A 3.7(19) .
C14A C15A C16A C17A -3.1(18) .
C13A C12A C17A C16A 2.8(16) .
C11A C12A C17A C16A 179.8(9) .
C15A C16A C17A C12A -0.2(17) .
C10A C11A C18A N19A -66.6(10) .
C12A C11A C18A N19A 168.8(7) .
C11A C18A N19A C20A -173.7(8) .
C11A C18A N19A Cu1 57.6(9) .
O27A Cu1 N19A C20A 8.4(6) .
N9A Cu1 N19A C20A -172.2(6) .
N1S Cu1 N19A C20A 99.1(6) .
O27A Cu1 N19A C18A 137.0(6) .
N9A Cu1 N19A C18A -43.5(6) .
N1S Cu1 N19A C18A -132.2(6) .
C18A N19A C20A C21A 171.3(8) .
Cu1 N19A C20A C21A -58.0(9) .
N19A C20A C21A C22A -114.9(11) .
N19A C20A C21A C26A 64.2(12) .
C26A C21A C22A C23A 0.1(16) .
C20A C21A C22A C23A 179.2(10) .
C21A C22A C23A C24A -0.2(18) .
C22A C23A C24A C25A -0.1(17) .
C23A C24A C25A C26A 0.6(15) .
C24A C25A C26A O27A -177.6(9) .
C24A C25A C26A C21A -0.7(14) .
C22A C21A C26A O27A 177.4(9) .
C20A C21A C26A O27A -1.8(13) .
C22A C21A C26A C25A 0.4(14) .
C20A C21A C26A C25A -178.8(9) .
C25A C26A O27A Cu2 -11.1(13) .
C21A C26A O27A Cu2 172.0(6) .
C25A C26A O27A Cu1 122.4(8) .
C21A C26A O27A Cu1 -54.5(10) .
O1B Cu2 O27A C26A -43.1(8) .
O1A Cu2 O27A C26A 130.5(8) .
O1N' Cu2 O27A C26A -148.6(12) .
O1B Cu2 O27A Cu1 178.2(3) .
O1A Cu2 O27A Cu1 -8.2(3) .
O1N' Cu2 O27A Cu1 72.7(9) .
O1A Cu1 O27A C26A -136.8(6) .
N19A Cu1 O27A C26A 46.0(6) .
N1S Cu1 O27A C26A -44.1(6) .
O1A Cu1 O27A Cu2 8.0(3) .
N19A Cu1 O27A Cu2 -169.1(3) .
N1S Cu1 O27A Cu2 100.8(3) .
O27A Cu2 O1B C2B -42.1(8) .
O27B Cu2 O1B C2B 142.1(8) .
O1N' Cu2 O1B C2B 44.8(13) .
O27A Cu2 O1B Cu3 165.8(3) .
O27B Cu2 O1B Cu3 -10.1(2) .
O1N' Cu2 O1B Cu3 -107.4(11) .
O27B Cu3 O1B C2B -145.5(7) .
N9B Cu3 O1B C2B 36.6(7) .
O1M Cu3 O1B C2B 127.5(7) .
O27B Cu3 O1B Cu2 10.0(2) .
N9B Cu3 O1B Cu2 -167.9(3) .
O1M Cu3 O1B Cu2 -77.0(3) .
Cu2 O1B C2B C3B -11.2(13) .
Cu3 O1B C2B C3B 136.2(7) .
Cu2 O1B C2B C7B 169.1(6) .
Cu3 O1B C2B C7B -43.5(10) .
O1B C2B C3B C4B -176.7(8) .
C7B C2B C3B C4B 3.0(14) .
C2B C3B C4B C5B 1.4(15) .
C3B C4B C5B C6B -2.5(16) .
C4B C5B C6B C7B -0.6(17) .
C5B C6B C7B C2B 4.8(15) .
C5B C6B C7B C8B -172.8(10) .
O1B C2B C7B C6B 173.9(8) .
C3B C2B C7B C6B -5.8(14) .
O1B C2B C7B C8B -8.4(13) .
C3B C2B C7B C8B 171.9(9) .
C6B C7B C8B N9B -118.5(10) .
C2B C7B C8B N9B 64.0(12) .
C7B C8B N9B C10B 171.7(8) .
C7B C8B N9B Cu3 -58.7(9) .
O1B Cu3 N9B C8B 14.5(6) .
N19B Cu3 N9B C8B -168.5(6) .
O1M Cu3 N9B C8B -68.7(6) .
O1B Cu3 N9B C10B 140.4(6) .
N19B Cu3 N9B C10B -42.6(6) .
O1M Cu3 N9B C10B 57.2(6) .
C8B N9B C10B C11B -172.2(7) .
Cu3 N9B C10B C11B 59.6(9) .
N9B C10B C11B C18B -68.0(10) .
N9B C10B C11B C12B 167.9(8) .
C18B C11B C12B C17B -15.9(14) .
C10B C11B C12B C17B 108.9(12) .
C18B C11B C12B C13B 165.8(9) .
C10B C11B C12B C13B -69.4(11) .
C17B C12B C13B C14B 5.1(17) .
C11B C12B C13B C14B -176.5(11) .
C12B C13B C14B C15B -1.8(19) .
C13B C14B C15B C16B -1(2) .
C14B C15B C16B C17B 1(2) .
C13B C12B C17B C16B -5.5(18) .
C11B C12B C17B C16B 176.1(11) .
C15B C16B C17B C12B 3(2) .
C12B C11B C18B N19B -171.1(7) .
C10B C11B C18B N19B 66.3(10) .
C11B C18B N19B C20B 177.7(7) .
C11B C18B N19B Cu3 -57.0(9) .
O27B Cu3 N19B C18B -137.2(6) .
N9B Cu3 N19B C18B 41.3(6) .
O1M Cu3 N19B C18B -50.7(6) .
O27B Cu3 N19B C20B -13.8(6) .
N9B Cu3 N19B C20B 164.6(6) .
O1M Cu3 N19B C20B 72.6(6) .
C18B N19B C20B C21B -174.1(7) .
Cu3 N19B C20B C21B 56.9(9) .
N19B C20B C21B C22B 121.9(10) .
N19B C20B C21B C26B -63.7(11) .
C26B C21B C22B C23B -2.1(16) .
C20B C21B C22B C23B 172.2(10) .
C21B C22B C23B C24B -1.0(17) .
C22B C23B C24B C25B 2.5(17) .
C23B C24B C25B C26B -0.8(15) .
C22B C21B C26B O27B -175.1(9) .
C20B C21B C26B O27B 10.5(13) .
C22B C21B C26B C25B 3.8(14) .
C20B C21B C26B C25B -170.6(8) .
C24B C25B C26B O27B 176.5(8) .
C24B C25B C26B C21B -2.3(13) .
C21B C26B O27B Cu2 -176.0(6) .
C25B C26B O27B Cu2 5.1(12) .
C21B C26B O27B Cu3 37.6(10) .
C25B C26B O27B Cu3 -141.3(7) .
O1B Cu2 O27B C26B -141.4(7) .
O1A Cu2 O27B C26B 45.2(7) .
O1N' Cu2 O27B C26B -36.9(12) .
O1B Cu2 O27B Cu3 10.2(3) .
O1A Cu2 O27B Cu3 -163.2(2) .
O1N' Cu2 O27B Cu3 114.7(10) .
O1B Cu3 O27B C26B 144.1(6) .
N19B Cu3 O27B C26B -32.6(6) .
O1M Cu3 O27B C26B -131.9(6) .
O1B Cu3 O27B Cu2 -10.0(2) .
N19B Cu3 O27B Cu2 173.3(3) .
O1M Cu3 O27B Cu2 74.0(3) .
O2M Cl1M O1M Cu3 -157.1(8) .
O3M Cl1M O1M Cu3 -37.6(9) .
O4M Cl1M O1M Cu3 83.4(9) .
O27B Cu3 O1M Cl1M 80.5(8) .
O1B Cu3 O1M Cl1M 157.9(8) .
N19B Cu3 O1M Cl1M -14.5(9) .
N9B Cu3 O1M Cl1M -109.0(8) .
O2N' Cl2N O1N' Cu2 148(3) .
O4N' Cl2N O1N' Cu2 28(3) .
O3N' Cl2N O1N' Cu2 -92(3) .
O27A Cu2 O1N' Cl2N -45(3) .
O1B Cu2 O1N' Cl2N -142(3) .
O27B Cu2 O1N' Cl2N 137(3) .
O1A Cu2 O1N' Cl2N 36(3) .
O27A Cu1 N1S C2S -60(2) .
N9A Cu1 N1S C2S 112(2) .
O1A Cu1 N1S C2S 18(2) .
N19A Cu1 N1S C2S -153(2) .
O27C Cu5 O1C C2C 140.2(8) .
O27D Cu5 O1C C2C -38.0(8) .
O27C Cu5 O1C Cu4 -11.6(3) .
O27D Cu5 O1C Cu4 170.2(3) .
O27C Cu4 O1C C2C -143.0(8) .
N9C Cu4 O1C C2C 34.1(7) .
O1P' Cu4 O1C C2C 139.6(15) .
O27C Cu4 O1C Cu5 11.6(3) .
N9C Cu4 O1C Cu5 -171.4(3) .
O1P' Cu4 O1C Cu5 -65.8(14) .
Cu5 O1C C2C C3C -12.5(14) .
Cu4 O1C C2C C3C 133.9(8) .
Cu5 O1C C2C C7C 167.3(7) .
Cu4 O1C C2C C7C -46.3(11) .
O1C C2C C3C C4C 178.5(9) .
C7C C2C C3C C4C -1.3(15) .
C2C C3C C4C C5C 0.9(15) .
C3C C4C C5C C6C 0.7(17) .
C4C C5C C6C C7C -1.8(18) .
O1C C2C C7C C6C -179.6(9) .
C3C C2C C7C C6C 0.2(15) .
O1C C2C C7C C8C -1.9(13) .
C3C C2C C7C C8C 177.9(9) .
C5C C6C C7C C2C 1.4(16) .
C5C C6C C7C C8C -176.3(10) .
C2C C7C C8C N9C 61.4(12) .
C6C C7C C8C N9C -121.0(10) .
C7C C8C N9C C10C 168.9(8) .
C7C C8C N9C Cu4 -62.2(9) .
O27C Cu4 N9C C10C 160.3(16) .
O1C Cu4 N9C C10C 143.4(7) .
N19C Cu4 N9C C10C -37.0(7) .
O1P' Cu4 N9C C10C 68.3(13) .
O27C Cu4 N9C C8C 36(2) .
O1C Cu4 N9C C8C 19.0(6) .
N19C Cu4 N9C C8C -161.4(6) .
O1P' Cu4 N9C C8C -56.1(13) .
C8C N9C C10C C11C -179.3(8) .
Cu4 N9C C10C C11C 55.2(9) .
N9C C10C C11C C18C -70.8(10) .
N9C C10C C11C C12C 165.4(8) .
C10C C11C C12C C13C 64.2(14) .
C18C C11C C12C C13C -59.7(14) .
C10C C11C C12C C17C -116.2(10) .
C18C C11C C12C C17C 119.9(10) .
C17C C12C C13C C14C 1(2) .
C11C C12C C13C C14C -179.0(13) .
C12C C13C C14C C15C -3(2) .
C13C C14C C15C C16C 2(2) .
C14C C15C C16C C17C 0(2) .
C15C C16C C17C C12C -1.0(17) .
C13C C12C C17C C16C 0.3(17) .
C11C C12C C17C C16C -179.2(9) .
C10C C11C C18C N19C 73.8(10) .
C12C C11C C18C N19C -163.6(8) .
C11C C18C N19C C20C 173.2(8) .
C11C C18C N19C Cu4 -59.0(9) .
O27C Cu4 N19C C18C -144.7(6) .
N9C Cu4 N19C C18C 38.3(7) .
O1P' Cu4 N19C C18C -69.7(14) .
O27C Cu4 N19C C20C -18.0(7) .
N9C Cu4 N19C C20C 165.0(6) .
O1P' Cu4 N19C C20C 57.0(15) .
C18C N19C C20C C21C -170.9(8) .
Cu4 N19C C20C C21C 60.2(10) .
N19C C20C C21C C22C 124.7(10) .
N19C C20C C21C C26C -58.6(12) .
C26C C21C C22C C23C -0.5(16) .
C20C C21C C22C C23C 176.2(10) .
C21C C22C C23C C24C -0.8(17) .
C22C C23C C24C C25C 1.6(17) .
C23C C24C C25C C26C -1.1(17) .
C24C C25C C26C O27C -176.3(9) .
C24C C25C C26C C21C -0.3(15) .
C22C C21C C26C O27C 177.2(9) .
C20C C21C C26C O27C 0.5(14) .
C22C C21C C26C C25C 1.0(15) .
C20C C21C C26C C25C -175.7(9) .
C25C C26C O27C Cu5 12.6(15) .
C21C C26C O27C Cu5 -163.4(7) .
C25C C26C O27C Cu4 -136.3(8) .
C21C C26C O27C Cu4 47.7(12) .
O1C Cu5 O27C C26C -141.9(9) .
O1D Cu5 O27C C26C 37.8(9) .
O1C Cu5 O27C Cu4 11.7(3) .
O1D Cu5 O27C Cu4 -168.6(3) .
O1C Cu4 O27C C26C 145.0(8) .
N19C Cu4 O27C C26C -35.1(8) .
N9C Cu4 O27C C26C 127.7(17) .
O1P' Cu4 O27C C26C -137.6(14) .
O1C Cu4 O27C Cu5 -11.5(3) .
N19C Cu4 O27C Cu5 168.4(3) .
N9C Cu4 O27C Cu5 -29(2) .
O1P' Cu4 O27C Cu5 65.9(12) .
O27D Cu6 O1D C2D 155.3(9) .
N19D Cu6 O1D C2D 129.1(17) .
N9D Cu6 O1D C2D -26.2(9) .
O3O' Cu6 O1D C2D -124.7(9) .
O27D Cu6 O1D Cu5 -13.6(3) .
N19D Cu6 O1D Cu5 -40(2) .
N9D Cu6 O1D Cu5 164.8(4) .
O3O' Cu6 O1D Cu5 66.4(5) .
O27C Cu5 O1D C2D 26.9(9) .
O27D Cu5 O1D C2D -154.8(9) .
O27C Cu5 O1D Cu6 -164.6(3) .
O27D Cu5 O1D Cu6 13.7(3) .
Cu6 O1D C2D C7D 41.7(13) .
Cu5 O1D C2D C7D -152.4(7) .
Cu6 O1D C2D C3D -137.0(9) .
Cu5 O1D C2D C3D 28.9(14) .
O1D C2D C3D C4D -178.9(9) .
C7D C2D C3D C4D 2.5(16) .
C2D C3D C4D C5D -2.0(17) .
C3D C4D C5D C6D -0.9(17) .
C4D C5D C6D C7D 3.5(18) .
O1D C2D C7D C6D -178.7(9) .
C3D C2D C7D C6D -0.1(15) .
O1D C2D C7D C8D 1.5(15) .
C3D C2D C7D C8D -179.8(10) .
C5D C6D C7D C2D -3.0(17) .
C5D C6D C7D C8D 176.7(11) .
C2D C7D C8D N9D -57.9(13) .
C6D C7D C8D N9D 122.4(11) .
C7D C8D N9D C10D -166.4(9) .
C7D C8D N9D Cu6 64.6(10) .
O1D Cu6 N9D C10D -149.6(7) .
O27D Cu6 N9D C10D -141.6(15) .
N19D Cu6 N9D C10D 34.7(7) .
O3O' Cu6 N9D C10D -64.6(8) .
O1D Cu6 N9D C8D -24.6(7) .
O27D Cu6 N9D C8D -17(2) .
N19D Cu6 N9D C8D 159.7(7) .
O3O' Cu6 N9D C8D 60.4(8) .
C8D N9D C10D C11D 179.8(9) .
Cu6 N9D C10D C11D -54.2(10) .
N9D C10D C11D C18D 71.2(11) .
N9D C10D C11D C12D -167.5(8) .
C10D C11D C12D C17D -93.6(12) .
C18D C11D C12D C17D 29.3(14) .
C10D C11D C12D C13D 80.2(13) .
C18D C11D C12D C13D -156.9(10) .
C17D C12D C13D C14D -0.7(19) .
C11D C12D C13D C14D -174.7(12) .
C12D C13D C14D C15D -2(2) .
C13D C14D C15D C16D 2(2) .
C14D C15D C16D C17D 0(2) .
C13D C12D C17D C16D 2.5(18) .
C11D C12D C17D C16D 176.3(10) .
C15D C16D C17D C12D -2.3(19) .
C10D C11D C18D N19D -72.3(11) .
C12D C11D C18D N19D 166.6(8) .
C11D C18D N19D C20D -179.0(8) .
C11D C18D N19D Cu6 56.1(10) .
O1D Cu6 N19D C18D 169.2(16) .
O27D Cu6 N19D C18D 143.6(7) .
N9D Cu6 N19D C18D -35.7(7) .
O3O' Cu6 N19D C18D 64.1(8) .
O1D Cu6 N19D C20D 47(2) .
O27D Cu6 N19D C20D 21.6(6) .
N9D Cu6 N19D C20D -157.7(6) .
O3O' Cu6 N19D C20D -57.9(7) .
C18D N19D C20D C21D 171.7(8) .
Cu6 N19D C20D C21D -61.0(9) .
N19D C20D C21D C22D -128.8(9) .
N19D C20D C21D C26D 60.2(12) .
C26D C21D C22D C23D 2.2(14) .
C20D C21D C22D C23D -169.0(9) .
C21D C22D C23D C24D -1.7(14) .
C22D C23D C24D C25D 0.0(14) .
C23D C24D C25D C26D 1.2(14) .
C22D C21D C26D O27D 179.9(8) .
C20D C21D C26D O27D -8.8(13) .
C22D C21D C26D C25D -0.8(13) .
C20D C21D C26D C25D 170.4(8) .
C24D C25D C26D O27D 178.4(8) .
C24D C25D C26D C21D -0.8(14) .
C21D C26D O27D Cu5 166.5(6) .
C25D C26D O27D Cu5 -12.7(13) .
C21D C26D O27D Cu6 -33.7(12) .
C25D C26D O27D Cu6 147.1(7) .
O1C Cu5 O27D C26D -30.1(9) .
O1D Cu5 O27D C26D 150.3(8) .
O1C Cu5 O27D Cu6 166.3(3) .
O1D Cu5 O27D Cu6 -13.3(3) .
O1D Cu6 O27D C26D -151.3(8) .
N19D Cu6 O27D C26D 24.1(8) .
N9D Cu6 O27D C26D -159.5(15) .
O3O' Cu6 O27D C26D 121.6(9) .
O1D Cu6 O27D Cu5 13.3(3) .
N19D Cu6 O27D Cu5 -171.2(3) .
N9D Cu6 O27D Cu5 5.1(18) .
O3O' Cu6 O27D Cu5 -73.8(5) .
O2O' Cl2O O3O' Cu6 129(3) .
O1O' Cl2O O3O' Cu6 9(3) .
O4O' Cl2O O3O' Cu6 -110(3) .
O1D Cu6 O3O' Cl2O 124(3) .
O27D Cu6 O3O' Cl2O -158(3) .
N19D Cu6 O3O' Cl2O -66(3) .
N9D Cu6 O3O' Cl2O 33(3) .
O4P' Cl2P O1P' Cu4 163(4) .
O2P' Cl2P O1P' Cu4 43(4) .
O3P' Cl2P O1P' Cu4 -77(4) .
O27C Cu4 O1P' Cl2P 115(4) .
O1C Cu4 O1P' Cl2P -164(4) .
N19C Cu4 O1P' Cl2P 26(4) .
N9C Cu4 O1P' Cl2P -75(4) .
O27E Cu8 O1E C2E -52.2(16) 3_765
O27E Cu8 O1E C2E 127.8(16) .
O27E Cu8 O1E Cu7 171.4(5) 3_765
O27E Cu8 O1E Cu7 -8.6(5) .
O27E Cu7 O1E C2E -136.6(14) .
N9E Cu7 O1E C2E 45.4(14) .
N1V Cu7 O1E C2E -46.3(14) .
O27E Cu7 O1E Cu8 8.6(5) .
N9E Cu7 O1E Cu8 -169.5(5) .
N1V Cu7 O1E Cu8 98.8(5) .
Cu8 O1E C2E C3E -7(3) .
Cu7 O1E C2E C3E 125.0(15) .
Cu8 O1E C2E C7E 173.1(10) .
Cu7 O1E C2E C7E -55.0(19) .
O1E C2E C3E C4E -175.7(18) .
C7E C2E C3E C4E 4(3) .
C2E C3E C4E C5E -2(3) .
C3E C4E C5E C6E 0(3) .
C4E C5E C6E C7E 0(3) .
C5E C6E C7E C2E 3(3) .
C5E C6E C7E C8E 173.8(15) .
O1E C2E C7E C6E 175.3(15) .
C3E C2E C7E C6E -5(3) .
O1E C2E C7E C8E 4(2) .
C3E C2E C7E C8E -175.8(15) .
C6E C7E C8E N9E -110.7(19) .
C2E C7E C8E N9E 60.2(18) .
C7E C8E N9E C10E 168.5(12) .
C7E C8E N9E Cu7 -56.3(14) .
O1E Cu7 N9E C8E 10.7(9) .
N19E Cu7 N9E C8E -169.4(9) .
N1V Cu7 N9E C8E 103.5(9) .
O1E Cu7 N9E C10E 142.4(8) .
N19E Cu7 N9E C10E -37.7(9) .
N1V Cu7 N9E C10E -124.7(8) .
C8E N9E C10E C11E -175.5(13) .
Cu7 N9E C10E C11E 52.9(13) .
N9E C10E C11E C18E -64.6(15) .
N9E C10E C11E C12E 167.0(11) .
C18E C11E C12E C13E 156.4(15) .
C10E C11E C12E C13E -72.7(17) .
C18E C11E C12E C17E -18.0(19) .
C10E C11E C12E C17E 113.0(17) .
C17E C12E C13E C14E -4(2) .
C11E C12E C13E C14E -178.4(14) .
C12E C13E C14E C15E 1(2) .
C13E C14E C15E C16E 4(3) .
C14E C15E C16E C17E -4(2) .
C15E C16E C17E C12E 1(2) .
C13E C12E C17E C16E 3(2) .
C11E C12E C17E C16E 177.6(13) .
C10E C11E C18E N19E 66.1(16) .
C12E C11E C18E N19E -167.8(10) .
C11E C18E N19E C20E 177.6(12) .
C11E C18E N19E Cu7 -54.4(15) .
O27E Cu7 N19E C18E -139.3(11) .
N9E Cu7 N19E C18E 38.8(12) .
N1V Cu7 N19E C18E 130.0(12) .
O27E Cu7 N19E C20E -13.7(10) .
N9E Cu7 N19E C20E 164.4(10) .
N1V Cu7 N19E C20E -104.4(10) .
C18E N19E C20E C21E -168.4(12) .
Cu7 N19E C20E C21E 59.1(15) .
N19E C20E C21E C26E -60.4(17) .
N19E C20E C21E C22E 121.4(17) .
C26E C21E C22E C23E -5(2) .
C20E C21E C22E C23E 172.9(13) .
C21E C22E C23E C24E 6(2) .
C22E C23E C24E C25E -4(2) .
C23E C24E C25E C26E 2(3) .
C22E C21E C26E O27E -178.3(14) .
C20E C21E C26E O27E 3(2) .
C22E C21E C26E C25E 3(2) .
C20E C21E C26E C25E -175.3(13) .
C24E C25E C26E O27E 179.8(15) .
C24E C25E C26E C21E -1(2) .
C21E C26E O27E Cu8 -170.9(10) .
C25E C26E O27E Cu8 8(2) .
C21E C26E O27E Cu7 45.3(19) .
C25E C26E O27E Cu7 -136.0(12) .
O1E Cu8 O27E C26E -141.1(13) .
O1E Cu8 O27E C26E 38.9(13) 3_765
O1E Cu8 O27E Cu7 8.7(5) .
O1E Cu8 O27E Cu7 -171.3(5) 3_765
O1E Cu7 O27E C26E 144.1(11) .
N19E Cu7 O27E C26E -35.5(10) .
N1V Cu7 O27E C26E 51.5(10) .
O1E Cu7 O27E Cu8 -8.4(5) .
N19E Cu7 O27E Cu8 172.0(4) .
N1V Cu7 O27E Cu8 -101.0(4) .
O27E Cu7 N1V C2V 100(2) .
N9E Cu7 N1V C2V -74(2) .
O1E Cu7 N1V C2V 22(2) .
N19E Cu7 N1V C2V -168(2) .
O27G Cu10 O1F C2F 40.1(18) .
O27F Cu10 O1F C2F -145.5(18) .
O27G Cu10 O1F Cu9 -163.9(6) .
O27F Cu10 O1F Cu9 10.6(6) .
O27F Cu9 O1F C2F 147.5(17) .
N19F Cu9 O1F C2F -166(3) .
N9F Cu9 O1F C2F -32.3(17) .
N1W Cu9 O1F C2F 48.6(17) .
O27F Cu9 O1F Cu10 -10.5(6) .
N19F Cu9 O1F Cu10 36(3) .
N9F Cu9 O1F Cu10 169.7(6) .
N1W Cu9 O1F Cu10 -109.5(6) .
Cu10 O1F C2F C7F -170.6(16) .
Cu9 O1F C2F C7F 38(3) .
Cu10 O1F C2F C3F 12(3) .
Cu9 O1F C2F C3F -139.0(16) .
C7F C2F C3F C4F 3(3) .
O1F C2F C3F C4F 180(2) .
C2F C3F C4F C5F -3(3) .
C3F C4F C5F C6F 3(3) .
C4F C5F C6F C7F -3(3) .
O1F C2F C7F C6F -180(2) .
C3F C2F C7F C6F -2(3) .
O1F C2F C7F C8F 8(3) .
C3F C2F C7F C8F -174.5(19) .
C5F C6F C7F C2F 2(4) .
C5F C6F C7F C8F 174(2) .
C2F C7F C8F N9F -64(3) .
C6F C7F C8F N9F 124(2) .
C7F C8F N9F C10F -174.3(19) .
C7F C8F N9F Cu9 58(2) .
O1F Cu9 N9F C8F -12.5(12) .
N19F Cu9 N9F C8F 157.2(12) .
N1W Cu9 N9F C8F -102.2(12) .
O1F Cu9 N9F C10F -136.1(13) .
N19F Cu9 N9F C10F 33.6(13) .
N1W Cu9 N9F C10F 134.3(13) .
C8F N9F C10F C11F 179.4(17) .
Cu9 N9F C10F C11F -57.0(19) .
N9F C10F C11F C12F -167.8(16) .
N9F C10F C11F C18F 75(2) .
C10F C11F C12F C17F 159.8(18) .
C18F C11F C12F C17F -80(2) .
C10F C11F C12F C13F -20(3) .
C18F C11F C12F C13F 100(2) .
C17F C12F C13F C14F -5(3) .
C11F C12F C13F C14F 175(2) .
C12F C13F C14F C15F 4(3) .
C13F C14F C15F C16F -4(3) .
C14F C15F C16F C17F 5(3) .
C15F C16F C17F C12F -6(4) .
C13F C12F C17F C16F 6(3) .
C11F C12F C17F C16F -174(2) .
C12F C11F C18F N19F 166.4(16) .
C10F C11F C18F N19F -73(2) .
C11F C18F N19F C20F -178.7(16) .
C11F C18F N19F Cu9 53(2) .
O27F Cu9 N19F C18F 146.7(14) .
O1F Cu9 N19F C18F 102(3) .
N9F Cu9 N19F C18F -31.7(15) .
N1W Cu9 N19F C18F -113.7(14) .
O27F Cu9 N19F C20F 19.4(13) .
O1F Cu9 N19F C20F -26(3) .
N9F Cu9 N19F C20F -159.1(12) .
N1W Cu9 N19F C20F 118.9(12) .
C18F N19F C20F C21F 170.4(16) .
Cu9 N19F C20F C21F -58.6(19) .
N19F C20F C21F C22F -129.3(19) .
N19F C20F C21F C26F 56(3) .
C26F C21F C22F C23F -2(3) .
C20F C21F C22F C23F -176.7(18) .
C21F C22F C23F C24F -1(3) .
C22F C23F C24F C25F 5(3) .
C23F C24F C25F C26F -5(3) .
C24F C25F C26F O27F 179.7(18) .
C24F C25F C26F C21F 2(3) .
C22F C21F C26F O27F -176.7(16) .
C20F C21F C26F O27F -2(3) .
C22F C21F C26F C25F 1(3) .
C20F C21F C26F C25F 176.1(18) .
C25F C26F O27F Cu10 -27(3) .
C21F C26F O27F Cu10 150.3(14) .
C25F C26F O27F Cu9 139.2(17) .
C21F C26F O27F Cu9 -43(2) .
O1G Cu10 O27F C26F -24.9(17) .
O1F Cu10 O27F C26F 158.4(17) .
O1G Cu10 O27F Cu9 166.0(6) .
O1F Cu10 O27F Cu9 -10.7(6) .
O1F Cu9 O27F C26F -159.0(17) .
N19F Cu9 O27F C26F 31.3(16) .
N1W Cu9 O27F C26F -70.8(16) .
O1F Cu9 O27F Cu10 10.5(6) .
N19F Cu9 O27F Cu10 -159.2(7) .
N1W Cu9 O27F Cu10 98.7(6) .
O27G Cu10 O1G C2G 126.1(18) .
O27F Cu10 O1G C2G -48.3(18) .
O27G Cu10 O1G Cu11 -8.2(6) .
O27F Cu10 O1G Cu11 177.4(6) .
O27G Cu11 O1G C2G -134.3(18) .
N9G Cu11 O1G C2G 47.0(18) .
O27G Cu11 O1G Cu10 7.9(6) .
N9G Cu11 O1G Cu10 -170.7(8) .
Cu10 O1G C2G C7G 177.8(16) .
Cu11 O1G C2G C7G -54(3) .
Cu10 O1G C2G C3G -7(3) .
Cu11 O1G C2G C3G 122(2) .
C7G C2G C3G C4G -3(4) .
O1G C2G C3G C4G -178(2) .
C2G C3G C4G C5G 2(4) .
C3G C4G C5G C6G -1(4) .
C4G C5G C6G C7G 0(4) .
C3G C2G C7G C6G 3(4) .
O1G C2G C7G C6G 178(2) .
C3G C2G C7G C8G -178(3) .
O1G C2G C7G C8G -3(3) .
C5G C6G C7G C2G -1(4) .
C5G C6G C7G C8G 179(2) .
C2G C7G C8G N9G 63(3) .
C6G C7G C8G N9G -118(3) .
C7G C8G N9G C10G 176.1(18) .
C7G C8G N9G Cu11 -53(2) .
O1G Cu11 N9G C8G 4.0(16) .
N19G Cu11 N9G C8G -174.5(16) .
O1G Cu11 N9G C10G 132.1(14) .
N19G Cu11 N9G C10G -46.4(15) .
C8G N9G C10G C11G -176.9(18) .
Cu11 N9G C10G C11G 54(2) .
N9G C10G C11G C18G -62(3) .
N9G C10G C11G C12G 170.1(19) .
C18G C11G C12G C17G 71(3) .
C10G C11G C12G C17G -155(2) .
C18G C11G C12G C13G -112(2) .
C10G C11G C12G C13G 22(3) .
C17G C12G C13G C14G -1(4) .
C11G C12G C13G C14G -178(2) .
C12G C13G C14G C15G 1(4) .
C13G C14G C15G C16G -1(4) .
C14G C15G C16G C17G 2(4) .
C13G C12G C17G C16G 2(4) .
C11G C12G C17G C16G 179(2) .
C15G C16G C17G C12G -2(4) .
C10G C11G C18G N19G 66(3) .
C12G C11G C18G N19G -165.5(18) .
C11G C18G N19G C20G 169.2(18) .
C11G C18G N19G Cu11 -60(2) .
O27G Cu11 N19G C20G -1.7(16) .
N9G Cu11 N19G C20G 176.8(16) .
O27G Cu11 N19G C18G -131.7(16) .
N9G Cu11 N19G C18G 46.8(17) .
C18G N19G C20G C21G -175.9(18) .
Cu11 N19G C20G C21G 53(2) .
N19G C20G C21G C22G 109(2) .
N19G C20G C21G C26G -66(3) .
C26G C21G C22G C23G -5(3) .
C20G C21G C22G C23G 180(2) .
C21G C22G C23G C24G 1(3) .
C22G C23G C24G C25G 2(4) .
C23G C24G C25G C26G -2(4) .
C22G C21G C26G O27G -169(2) .
C20G C21G C26G O27G 6(3) .
C22G C21G C26G C25G 6(4) .
C20G C21G C26G C25G -179(2) .
C24G C25G C26G O27G 172(2) .
C24G C25G C26G C21G -2(4) .
C21G C26G O27G Cu10 176.2(15) .
C25G C26G O27G Cu10 1(3) .
C21G C26G O27G Cu11 53(2) .
C25G C26G O27G Cu11 -122(2) .
O1G Cu10 O27G C26G -121.4(17) .
O1F Cu10 O27G C26G 55.2(17) .
O1G Cu10 O27G Cu11 8.0(6) .
O1F Cu10 O27G Cu11 -175.4(6) .
O1G Cu11 O27G C26G 130.9(14) .
N19G Cu11 O27G C26G -50.5(15) .
O1G Cu11 O27G Cu10 -7.9(6) .
N19G Cu11 O27G Cu10 170.7(7) .
O27F Cu9 N1W C2W -54(2) .
O1F Cu9 N1W C2W 23(2) .
N19F Cu9 N1W C2W -149(2) .
N9F Cu9 N1W C2W 116(2) .
