#------------------------------------------------------------------------------
#$Date: 2021-09-01 11:12:21 +0300 (Wed, 01 Sep 2021) $
#$Revision: 268342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564499.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_1564499
loop_
_publ_author_name
'Liu, Kuan-Guan'
'Yao, Zi-Xuan'
'Li, Jing-Zhe'
'Yan, Xiao-Wei'
_publ_section_title
;
 Target design and synthesis of three naphthyl-functionalized Copper(II)
 coordination compounds for their photothermal properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119608
_journal_paper_doi               10.1016/j.ica.2020.119608
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         Cu4(bpy)4(NeAA)5(BF4)3.3(CH3OH).H2O
_chemical_formula_sum            'C103 H77 B3 Cu4 F12 N8 O14'
_chemical_formula_weight         2165.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.672(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6653(12)
_cell_length_b                   27.532(3)
_cell_length_c                   30.342(3)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.96
_cell_volume                     9614.4(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            95478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.591
_diffrn_reflns_theta_min         2.955
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.917
_exptl_transmission_factor_min   0.778
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         19975
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+85.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16593
_reflns_number_total             19975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1CHECK.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564499
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00029(6) 0.20548(2) 0.78268(2) 0.02095(16) Uani 1 1 d . . . . .
Cu2 Cu -0.00029(6) 0.27814(2) 0.70117(2) 0.02246(16) Uani 1 1 d . . . . .
Cu3 Cu -0.04564(7) 0.43808(3) 0.72503(3) 0.03100(19) Uani 1 1 d . . . . .
Cu4 Cu 0.02145(7) 0.04810(3) 0.75661(3) 0.02951(18) Uani 1 1 d . . . . .
O1 O 0.0604(3) 0.20088(13) 0.73162(13) 0.0220(8) Uani 1 1 d . . . . .
O2 O 0.0202(4) 0.12486(14) 0.73928(16) 0.0314(9) Uani 1 1 d . . . . .
O3 O -0.1588(3) 0.25489(15) 0.67845(14) 0.0288(9) Uani 1 1 d . . . . .
O4 O -0.1591(3) 0.20295(14) 0.73508(13) 0.0246(8) Uani 1 1 d . . . . .
O5 O 0.0192(3) 0.28620(13) 0.76920(14) 0.0255(8) Uani 1 1 d . . . . .
O6 O -0.0317(4) 0.35948(15) 0.73841(15) 0.0357(10) Uani 1 1 d . . . . .
O7 O -0.1204(5) 0.44994(16) 0.76919(17) 0.0392(11) Uani 1 1 d . . . . .
O8 O -0.1033(4) 0.52959(15) 0.78289(16) 0.0326(9) Uani 1 1 d . . . . .
O9 O 0.1096(4) 0.44807(17) 0.77599(18) 0.0471(13) Uani 1 1 d . . . . .
O10 O 0.1258(4) 0.52723(18) 0.79408(19) 0.0447(12) Uani 1 1 d . . . . .
N1 N -0.0502(4) 0.20604(17) 0.83673(17) 0.0257(10) Uani 1 1 d . . . . .
N2 N 0.1538(4) 0.19606(17) 0.83755(17) 0.0273(10) Uani 1 1 d . . . . .
N3 N -0.0248(4) 0.29712(17) 0.63431(18) 0.0263(10) Uani 1 1 d . . . . .
N4 N 0.1587(4) 0.30157(19) 0.71554(18) 0.0288(11) Uani 1 1 d . . . . .
N5 N -0.1972(5) 0.42844(19) 0.6680(2) 0.0344(12) Uani 1 1 d . . . . .
N6 N 0.0091(5) 0.44204(17) 0.67161(19) 0.0307(11) Uani 1 1 d . . . . .
N7 N 0.1625(5) 0.04951(18) 0.81955(19) 0.0351(12) Uani 1 1 d . . . . .
N8 N -0.0524(6) 0.06472(19) 0.8014(2) 0.0420(14) Uani 1 1 d . . . . .
C1 C -0.1587(5) 0.2113(2) 0.8321(2) 0.0334(14) Uani 1 1 d . . . . .
H1 H -0.2180 0.2150 0.8012 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1867(6) 0.2114(3) 0.8714(2) 0.0399(15) Uani 1 1 d . . . . .
H2 H -0.2635 0.2146 0.8671 0.048 Uiso 1 1 calc R U . . .
C3 C -0.0995(7) 0.2065(3) 0.9168(2) 0.0413(16) Uani 1 1 d . . . . .
H3 H -0.1161 0.2070 0.9439 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0125(6) 0.2010(2) 0.9221(2) 0.0347(14) Uani 1 1 d . . . . .
H4 H 0.0725 0.1972 0.9528 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0359(5) 0.20110(19) 0.8813(2) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.1514(5) 0.1949(2) 0.8817(2) 0.0280(12) Uani 1 1 d . . . . .
C7 C 0.2527(6) 0.1875(3) 0.9229(2) 0.0427(17) Uani 1 1 d . . . . .
H7 H 0.2514 0.1874 0.9533 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3551(6) 0.1802(3) 0.9185(3) 0.0489(19) Uani 1 1 d . . . . .
H8 H 0.4232 0.1746 0.9461 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3575(6) 0.1812(3) 0.8738(3) 0.0455(18) Uani 1 1 d . . . . .
H9 H 0.4265 0.1764 0.8705 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2543(5) 0.1896(2) 0.8338(2) 0.0344(14) Uani 1 1 d . . . . .
H10 H 0.2548 0.1907 0.8033 0.041 Uiso 1 1 calc R U . . .
C11 C -0.1221(6) 0.2917(2) 0.5945(2) 0.0340(14) Uani 1 1 d . . . . .
H11 H -0.1861 0.2771 0.5966 0.041 Uiso 1 1 calc R U . . .
C12 C -0.1302(7) 0.3075(3) 0.5490(2) 0.0455(17) Uani 1 1 d . . . . .
H12 H -0.1987 0.3037 0.5212 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0353(7) 0.3287(3) 0.5468(2) 0.0449(17) Uani 1 1 d . . . . .
H13 H -0.0389 0.3391 0.5170 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0659(6) 0.3348(3) 0.5881(2) 0.0386(15) Uani 1 1 d . . . . .
H14 H 0.1306 0.3493 0.5866 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0690(5) 0.3190(2) 0.6317(2) 0.0273(12) Uani 1 1 d . . . . .
C16 C 0.1710(5) 0.3231(2) 0.6781(2) 0.0285(12) Uani 1 1 d . . . . .
C17 C 0.2727(6) 0.3466(2) 0.6843(3) 0.0374(15) Uani 1 1 d . . . . .
H17 H 0.2804 0.3613 0.6582 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3620(6) 0.3479(3) 0.7298(3) 0.0477(18) Uani 1 1 d . . . . .
H18 H 0.4304 0.3642 0.7350 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3504(7) 0.3251(4) 0.7675(3) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.4113 0.3251 0.7983 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2467(6) 0.3021(3) 0.7592(3) 0.0435(17) Uani 1 1 d . . . . .
H20 H 0.2383 0.2867 0.7849 0.052 Uiso 1 1 calc R U . . .
C21 C -0.3008(7) 0.4195(3) 0.6688(3) 0.0520(19) Uani 1 1 d . . . . .
H21 H -0.3069 0.4212 0.6982 0.062 Uiso 1 1 calc R U . . .
C22 C -0.3987(7) 0.4079(3) 0.6273(4) 0.060(2) Uani 1 1 d . . . . .
H22 H -0.4693 0.4017 0.6289 0.073 Uiso 1 1 calc R U . . .
C23 C -0.3895(8) 0.4058(3) 0.5843(4) 0.064(3) Uani 1 1 d . . . . .
H23 H -0.4540 0.3977 0.5561 0.077 Uiso 1 1 calc R U . . .
C24 C -0.2858(7) 0.4157(3) 0.5823(3) 0.0500(19) Uani 1 1 d . . . . .
H24 H -0.2797 0.4147 0.5528 0.060 Uiso 1 1 calc R U . . .
C25 C -0.1902(6) 0.4271(2) 0.6244(2) 0.0350(14) Uani 1 1 d . . . . .
C26 C -0.0762(6) 0.4378(2) 0.6266(2) 0.0375(15) Uani 1 1 d . . . . .
C27 C -0.0544(9) 0.4440(3) 0.5859(3) 0.060(2) Uani 1 1 d . . . . .
H27 H -0.1139 0.4412 0.5549 0.072 Uiso 1 1 calc R U . . .
C28 C 0.0599(9) 0.4547(4) 0.5924(4) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.0767 0.4597 0.5657 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1449(8) 0.4577(3) 0.6378(4) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.2214 0.4634 0.6428 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1169(7) 0.4521(2) 0.6766(3) 0.0435(17) Uani 1 1 d . . . . .
H30 H 0.1753 0.4554 0.7077 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2720(6) 0.0417(3) 0.8257(3) 0.0458(17) Uani 1 1 d . . . . .
H31 H 0.2871 0.0347 0.7989 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3628(9) 0.0438(4) 0.8710(4) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.4385 0.0385 0.8746 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3415(11) 0.0535(4) 0.9104(3) 0.078(3) Uani 1 1 d . . . . .
H33 H 0.4028 0.0547 0.9410 0.093 Uiso 1 1 calc R U . . .
C34 C 0.2299(10) 0.0616(3) 0.9053(3) 0.066(3) Uani 1 1 d . . . . .
H34 H 0.2145 0.0681 0.9321 0.079 Uiso 1 1 calc R U . . .
C35 C 0.1407(7) 0.0598(2) 0.8589(3) 0.0431(17) Uani 1 1 d . . . . .
C36 C 0.0194(8) 0.0680(2) 0.8485(3) 0.049(2) Uani 1 1 d . . . . .
C37 C -0.0233(11) 0.0788(3) 0.8830(4) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.0278 0.0808 0.9156 0.084 Uiso 1 1 calc R U . . .
C38 C -0.1366(13) 0.0863(3) 0.8698(5) 0.083(4) Uani 1 1 d . . . . .
H38 H -0.1645 0.0930 0.8931 0.100 Uiso 1 1 calc R U . . .
C39 C -0.2113(10) 0.0838(3) 0.8218(5) 0.070(3) Uani 1 1 d . . . . .
H39 H -0.2906 0.0889 0.8118 0.084 Uiso 1 1 calc R U . . .
C40 C -0.1650(8) 0.0734(3) 0.7876(4) 0.056(2) Uani 1 1 d . . . . .
H40 H -0.2145 0.0727 0.7548 0.068 Uiso 1 1 calc R U . . .
C101 C 0.1736(5) 0.1724(2) 0.6706(2) 0.0289(12) Uani 1 1 d . . . . .
C102 C 0.1552(6) 0.2025(2) 0.6330(2) 0.0356(14) Uani 1 1 d . . . . .
H102 H 0.0807 0.2051 0.6083 0.043 Uiso 1 1 calc R U . . .
C103 C 0.2459(7) 0.2304(3) 0.6299(3) 0.0453(18) Uani 1 1 d . . . . .
H103 H 0.2315 0.2497 0.6029 0.054 Uiso 1 1 calc R U . . .
C104 C 0.3533(7) 0.2288(3) 0.6664(3) 0.0466(18) Uani 1 1 d . . . . .
H104 H 0.4115 0.2487 0.6653 0.056 Uiso 1 1 calc R U . . .
C105 C 0.3787(6) 0.1973(3) 0.7064(3) 0.0393(15) Uani 1 1 d . . . . .
C106 C 0.4913(6) 0.1944(3) 0.7456(3) 0.052(2) Uani 1 1 d . . . . .
H106 H 0.5498 0.2151 0.7462 0.062 Uiso 1 1 calc R U . . .
C107 C 0.5141(6) 0.1620(3) 0.7820(3) 0.051(2) Uani 1 1 d . . . . .
H107 H 0.5874 0.1612 0.8076 0.061 Uiso 1 1 calc R U . . .
C108 C 0.4285(6) 0.1298(3) 0.7813(3) 0.0440(17) Uani 1 1 d . . . . .
H108 H 0.4465 0.1063 0.8053 0.053 Uiso 1 1 calc R U . . .
C109 C 0.3184(6) 0.1325(3) 0.7456(2) 0.0366(14) Uani 1 1 d . . . . .
H109 H 0.2618 0.1114 0.7462 0.044 Uiso 1 1 calc R U . . .
C110 C 0.2887(5) 0.1669(2) 0.7075(2) 0.0299(13) Uani 1 1 d . . . . .
C111 C 0.0756(5) 0.1437(2) 0.6742(2) 0.0254(11) Uani 1 1 d . . . . .
H11A H 0.0941 0.1094 0.6754 0.030 Uiso 1 1 calc R U . . .
H11B H 0.0054 0.1492 0.6450 0.030 Uiso 1 1 calc R U . . .
C112 C 0.0509(5) 0.1561(2) 0.71817(19) 0.0244(11) Uani 1 1 d . . . . .
C201 C -0.3694(5) 0.2229(2) 0.6118(2) 0.0306(13) Uani 1 1 d . . . . .
C202 C -0.4417(6) 0.2610(3) 0.5903(2) 0.0395(16) Uani 1 1 d . . . . .
H202 H -0.4717 0.2792 0.6083 0.047 Uiso 1 1 calc R U . . .
C203 C -0.4721(7) 0.2735(3) 0.5416(3) 0.0492(19) Uani 1 1 d . . . . .
H203 H -0.5223 0.2994 0.5276 0.059 Uiso 1 1 calc R U . . .
C204 C -0.4281(7) 0.2478(3) 0.5148(2) 0.0506(19) Uani 1 1 d . . . . .
H204 H -0.4469 0.2569 0.4828 0.061 Uiso 1 1 calc R U . . .
C205 C -0.3541(6) 0.2074(3) 0.5348(2) 0.0412(16) Uani 1 1 d . . . . .
C206 C -0.3075(7) 0.1800(4) 0.5077(3) 0.058(2) Uani 1 1 d . . . . .
H206 H -0.3261 0.1884 0.4756 0.070 Uiso 1 1 calc R U . . .
C207 C -0.2365(7) 0.1419(4) 0.5276(4) 0.063(2) Uani 1 1 d . . . . .
H207 H -0.2057 0.1246 0.5094 0.075 Uiso 1 1 calc R U . . .
C208 C -0.2094(7) 0.1286(3) 0.5751(3) 0.059(2) Uani 1 1 d . . . . .
H208 H -0.1614 0.1019 0.5883 0.071 Uiso 1 1 calc R U . . .
C209 C -0.2518(6) 0.1538(3) 0.6034(3) 0.0433(17) Uani 1 1 d . . . . .
H209 H -0.2323 0.1442 0.6352 0.052 Uiso 1 1 calc R U . . .
C210 C -0.3255(5) 0.1947(2) 0.5840(2) 0.0332(14) Uani 1 1 d . . . . .
C211 C -0.3320(5) 0.2125(3) 0.6649(2) 0.0336(14) Uani 1 1 d . . . . .
H21A H -0.3449 0.1784 0.6689 0.040 Uiso 1 1 calc R U . . .
H21B H -0.3798 0.2312 0.6766 0.040 Uiso 1 1 calc R U . . .
C212 C -0.2053(5) 0.2245(2) 0.6954(2) 0.0252(12) Uani 1 1 d . . . . .
C301 C 0.0781(7) 0.3335(2) 0.8652(2) 0.0418(17) Uani 1 1 d . . . . .
C302 C 0.1865(7) 0.3336(3) 0.8674(3) 0.055(2) Uani 1 1 d . . . . .
H302 H 0.1983 0.3416 0.8400 0.066 Uiso 1 1 calc R U . . .
C303 C 0.2832(9) 0.3216(4) 0.9115(4) 0.081(3) Uani 1 1 d . . . . .
H303 H 0.3577 0.3205 0.9126 0.097 Uiso 1 1 calc R U . . .
C304 C 0.2658(10) 0.3118(4) 0.9517(4) 0.081(4) Uani 1 1 d . . . . .
H304 H 0.3290 0.3036 0.9803 0.097 Uiso 1 1 calc R U . . .
C305 C 0.1553(4) 0.31375(19) 0.95128(18) 0.058(2) Uani 1 1 d G U . . .
C306 C 0.1408(5) 0.3056(2) 0.99362(14) 0.067(2) Uani 1 1 d G U . . .
H306 H 0.2045 0.2978 1.0222 0.081 Uiso 1 1 calc R U . . .
C307 C 0.0310(6) 0.3091(2) 0.99329(16) 0.071(2) Uani 1 1 d G U . . .
H307 H 0.0212 0.3036 1.0216 0.085 Uiso 1 1 calc R U . . .
C308 C -0.0643(5) 0.3208(2) 0.9506(2) 0.066(2) Uani 1 1 d G U . . .
H308 H -0.1378 0.3231 0.9504 0.079 Uiso 1 1 calc R U . . .
C309 C -0.0498(4) 0.32894(18) 0.90827(15) 0.0543(18) Uani 1 1 d G U . . .
H309 H -0.1136 0.3368 0.8797 0.065 Uiso 1 1 calc R U . . .
C310 C 0.0600(5) 0.32543(17) 0.90860(14) 0.0465(17) Uani 1 1 d G U . . .
C311 C -0.0249(7) 0.3443(3) 0.8179(2) 0.0448(17) Uani 1 1 d . . . . .
H31A H -0.0409 0.3789 0.8165 0.054 Uiso 1 1 calc R U . . .
H31B H -0.0923 0.3275 0.8178 0.054 Uiso 1 1 calc R U . . .
C312 C -0.0103(5) 0.3300(2) 0.7724(2) 0.0289(12) Uani 1 1 d . . . . .
C401 C -0.1291(6) 0.5128(2) 0.8715(2) 0.0321(13) Uani 1 1 d . . . . .
C402 C -0.1862(7) 0.5529(2) 0.8772(3) 0.0390(15) Uani 1 1 d . . . . .
H402 H -0.2578 0.5611 0.8527 0.047 Uiso 1 1 calc R U . . .
C403 C -0.1401(7) 0.5821(3) 0.9190(3) 0.0447(17) Uani 1 1 d . . . . .
H403 H -0.1814 0.6090 0.9218 0.054 Uiso 1 1 calc R U . . .
C404 C -0.0365(7) 0.5711(2) 0.9548(3) 0.0445(18) Uani 1 1 d . . . . .
H404 H -0.0066 0.5908 0.9822 0.053 Uiso 1 1 calc R U . . .
C405 C 0.0282(7) 0.5304(2) 0.9519(2) 0.0384(15) Uani 1 1 d . . . . .
C406 C 0.1349(8) 0.5170(3) 0.9892(3) 0.051(2) Uani 1 1 d . . . . .
H406 H 0.1658 0.5360 1.0170 0.062 Uiso 1 1 calc R U . . .
C407 C 0.1945(8) 0.4772(3) 0.9859(3) 0.061(2) Uani 1 1 d . . . . .
H407 H 0.2647 0.4691 1.0114 0.073 Uiso 1 1 calc R U . . .
C408 C 0.1497(8) 0.4481(3) 0.9439(3) 0.060(2) Uani 1 1 d . . . . .
H408 H 0.1903 0.4208 0.9415 0.072 Uiso 1 1 calc R U . . .
C409 C 0.0460(7) 0.4602(2) 0.9064(3) 0.0441(17) Uani 1 1 d . . . . .
H409 H 0.0181 0.4413 0.8785 0.053 Uiso 1 1 calc R U . . .
C410 C -0.0191(6) 0.5005(2) 0.9091(2) 0.0329(14) Uani 1 1 d . . . . .
C411 C -0.1832(6) 0.4816(2) 0.8267(2) 0.0354(14) Uani 1 1 d . . . . .
H41A H -0.2655 0.4890 0.8108 0.042 Uiso 1 1 calc R U . . .
H41B H -0.1756 0.4478 0.8366 0.042 Uiso 1 1 calc R U . . .
C412 C -0.1304(6) 0.4879(2) 0.7900(2) 0.0308(13) Uani 1 1 d . . . . .
C501 C 0.3684(6) 0.5183(2) 0.8490(3) 0.083(3) Uani 1 1 d G U . . .
C502 C 0.4017(7) 0.5322(3) 0.8126(2) 0.099(3) Uani 1 1 d G U . . .
H502 H 0.3727 0.5157 0.7832 0.119 Uiso 1 1 calc R U . . .
C503 C 0.4783(7) 0.5707(3) 0.8203(3) 0.103(3) Uani 1 1 d G U . . .
H503 H 0.5006 0.5800 0.7959 0.123 Uiso 1 1 calc R U . . .
C504 C 0.5216(6) 0.5953(3) 0.8643(4) 0.107(3) Uani 1 1 d G U . . .
H504 H 0.5729 0.6211 0.8694 0.129 Uiso 1 1 calc R U . . .
C505 C 0.4883(6) 0.5814(3) 0.9007(3) 0.079(2) Uani 1 1 d DG U . . .
C510 C 0.4117(6) 0.5429(3) 0.8930(2) 0.078(2) Uani 1 1 d DG U . . .
C506 C 0.5436(11) 0.6073(5) 0.9418(4) 0.108(4) Uani 1 1 d D U . . .
H506 H 0.5956 0.6322 0.9449 0.129 Uiso 1 1 calc R U . . .
C507 C 0.5134(11) 0.5921(5) 0.9796(6) 0.111(4) Uani 1 1 d D U . . .
H507 H 0.5452 0.6083 1.0091 0.133 Uiso 1 1 calc R U . . .
C508 C 0.4369(11) 0.5532(5) 0.9739(5) 0.108(4) Uani 1 1 d D U . . .
H508 H 0.4215 0.5445 1.0002 0.130 Uiso 1 1 calc R U . . .
C509 C 0.3840(11) 0.5275(5) 0.9318(4) 0.095(3) Uani 1 1 d D U . . .
H509 H 0.3337 0.5018 0.9287 0.114 Uiso 1 1 calc R U . . .
C511 C 0.2815(8) 0.4737(3) 0.8399(4) 0.065(2) Uani 1 1 d . U . . .
H51A H 0.3136 0.4453 0.8311 0.078 Uiso 1 1 calc R U . . .
H51B H 0.2734 0.4664 0.8696 0.078 Uiso 1 1 calc R U . . .
C512 C 0.1620(6) 0.4847(3) 0.7997(3) 0.0420(16) Uani 1 1 d . U . . .
F1 F 0.6616(5) 0.18293(19) 0.93445(18) 0.0639(13) Uani 1 1 d . . . . .
F2 F 0.6125(5) 0.1115(2) 0.89243(18) 0.0788(17) Uani 1 1 d . . . . .
F3 F 0.7762(4) 0.1160(2) 0.96072(19) 0.0685(15) Uani 1 1 d . . . . .
F4 F 0.6015(5) 0.1186(2) 0.9641(2) 0.0729(15) Uani 1 1 d . . . . .
B1 B 0.6629(7) 0.1331(4) 0.9379(3) 0.046(2) Uani 1 1 d . . . . .
F5 F 0.1560(5) 0.3867(3) 0.5076(2) 0.0885(19) Uani 1 1 d . . . . .
F6 F 0.3412(4) 0.3812(2) 0.51605(16) 0.0625(14) Uani 1 1 d . . . . .
F7 F 0.3001(5) 0.3856(3) 0.58155(17) 0.0816(19) Uani 1 1 d . . . . .
F8 F 0.2488(6) 0.3177(2) 0.5332(2) 0.0871(19) Uani 1 1 d . . . . .
B2 B 0.2643(9) 0.3681(5) 0.5354(3) 0.062(3) Uani 1 1 d . . . . .
F9 F 0.4565(8) 0.4377(4) 0.6854(3) 0.096(3) Uani 0.775(10) 1 d . U P A 1
F10 F 0.5267(11) 0.4507(4) 0.7646(3) 0.114(4) Uani 0.775(10) 1 d . U P A 1
F11 F 0.3850(15) 0.4909(7) 0.7184(8) 0.174(7) Uani 0.775(10) 1 d . U P A 1
F12 F 0.5690(9) 0.5025(4) 0.7231(4) 0.128(4) Uani 0.775(10) 1 d . U P A 1
F13 F 0.574(3) 0.4355(12) 0.7447(13) 0.102(8) Uani 0.225(10) 1 d D U P A 2
F14 F 0.415(3) 0.4706(12) 0.7483(11) 0.081(5) Uani 0.225(10) 1 d D U P A 2
F15 F 0.393(3) 0.5090(13) 0.7033(14) 0.086(5) Uani 0.225(10) 1 d D U P A 2
F16 F 0.442(3) 0.4797(14) 0.6691(9) 0.098(5) Uani 0.225(10) 1 d D U P A 2
B3 B 0.4879(12) 0.4736(6) 0.7215(5) 0.087(3) Uani 1 1 d D U . . .
O30 O 0.3234(10) 0.7064(4) 0.2301(4) 0.137(4) Uiso 1 1 d . . . . .
C300 C 0.3382(12) 0.6686(5) 0.2641(5) 0.103(4) Uiso 1 1 d . . . . .
O40 O 0.4305(14) 0.5912(6) 0.1476(6) 0.191(6) Uiso 1 1 d . . . . .
C400 C 0.3760(14) 0.5605(6) 0.1097(6) 0.113(5) Uiso 1 1 d . . . . .
O50 O 0.3606(13) 0.6766(6) 0.1540(5) 0.181(5) Uiso 1 1 d . . . . .
C500 C 0.426(2) 0.7159(10) 0.1265(10) 0.209(11) Uiso 1 1 d . . . . .
O60 O 0.316(3) 0.4986(10) 0.5456(10) 0.334(13) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cu1 N2 167.74(19) . .
O4 Cu1 N1 91.22(18) . .
N2 Cu1 N1 81.3(2) . .
O4 Cu1 O1 92.05(16) . .
N2 Cu1 O1 94.92(18) . .
N1 Cu1 O1 175.35(18) . .
O4 Cu1 O5 93.21(15) . .
N2 Cu1 O5 97.95(18) . .
N1 Cu1 O5 103.45(17) . .
O1 Cu1 O5 79.68(15) . .
O3 Cu2 N4 172.61(19) . .
O3 Cu2 O5 93.86(17) . .
N4 Cu2 O5 93.51(19) . .
O3 Cu2 N3 91.51(18) . .
N4 Cu2 N3 81.4(2) . .
O5 Cu2 N3 158.28(18) . .
O3 Cu2 O1 87.75(15) . .
N4 Cu2 O1 94.21(18) . .
O5 Cu2 O1 79.15(14) . .
N3 Cu2 O1 122.12(17) . .
O9 Cu3 O7 92.8(2) . .
O9 Cu3 N5 174.1(2) . .
O7 Cu3 N5 92.9(2) . .
O9 Cu3 N6 93.4(2) . .
O7 Cu3 N6 165.0(2) . .
N5 Cu3 N6 80.7(2) . .
O9 Cu3 O6 90.89(19) . .
O7 Cu3 O6 93.56(18) . .
N5 Cu3 O6 90.2(2) . .
N6 Cu3 O6 100.02(18) . .
O10 Cu4 O8 91.0(2) 2_546 2_546
O10 Cu4 N7 160.3(2) 2_546 .
O8 Cu4 N7 95.7(2) 2_546 .
O10 Cu4 N8 92.2(3) 2_546 .
O8 Cu4 N8 175.6(2) 2_546 .
N7 Cu4 N8 80.3(3) . .
O10 Cu4 O2 100.83(19) 2_546 .
O8 Cu4 O2 93.30(17) 2_546 .
N7 Cu4 O2 97.21(19) . .
N8 Cu4 O2 89.06(19) . .
C112 O1 Cu1 106.9(3) . .
C112 O1 Cu2 141.3(3) . .
Cu1 O1 Cu2 94.62(15) . .
C112 O2 Cu4 146.5(4) . .
C212 O3 Cu2 132.1(4) . .
C212 O4 Cu1 128.8(4) . .
C312 O5 Cu2 105.7(3) . .
C312 O5 Cu1 147.8(4) . .
Cu2 O5 Cu1 95.75(15) . .
C312 O6 Cu3 139.9(4) . .
C412 O7 Cu3 131.3(4) . .
C412 O8 Cu4 127.1(4) . 2_556
C512 O9 Cu3 133.2(5) . .
C512 O10 Cu4 124.3(5) . 2_556
C1 N1 C5 119.1(5) . .
C1 N1 Cu1 125.9(4) . .
C5 N1 Cu1 115.0(4) . .
C10 N2 C6 119.7(5) . .
C10 N2 Cu1 125.6(4) . .
C6 N2 Cu1 114.6(4) . .
C11 N3 C15 119.9(5) . .
C11 N3 Cu2 126.1(4) . .
C15 N3 Cu2 114.0(4) . .
C20 N4 C16 119.5(5) . .
C20 N4 Cu2 125.1(4) . .
C16 N4 Cu2 115.0(4) . .
C21 N5 C25 118.2(6) . .
C21 N5 Cu3 126.9(5) . .
C25 N5 Cu3 114.7(5) . .
C30 N6 C26 118.7(6) . .
C30 N6 Cu3 126.7(5) . .
C26 N6 Cu3 114.3(4) . .
C31 N7 C35 119.3(7) . .
C31 N7 Cu4 126.2(5) . .
C35 N7 Cu4 114.5(5) . .
C40 N8 C36 119.1(7) . .
C40 N8 Cu4 124.9(6) . .
C36 N8 Cu4 116.0(5) . .
N1 C1 C2 122.5(6) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 118.7(7) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.4(6) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 119.5(6) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 120.8(6) . .
N1 C5 C6 114.1(5) . .
C4 C5 C6 125.1(6) . .
N2 C6 C7 120.3(6) . .
N2 C6 C5 115.0(5) . .
C7 C6 C5 124.7(6) . .
C8 C7 C6 119.4(6) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C9 C8 C7 120.4(6) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 117.9(7) . .
C8 C9 H9 121.0 . .
C10 C9 H9 121.0 . .
N2 C10 C9 122.3(6) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N3 C11 C12 121.2(6) . .
N3 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 118.5(6) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 120.7(6) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 118.5(6) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
N3 C15 C14 121.3(6) . .
N3 C15 C16 114.8(5) . .
C14 C15 C16 124.0(6) . .
N4 C16 C17 121.4(6) . .
N4 C16 C15 114.2(5) . .
C17 C16 C15 124.4(6) . .
C18 C17 C16 118.6(6) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C19 C18 C17 120.0(7) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 119.0(7) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N4 C20 C19 121.5(7) . .
N4 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
N5 C21 C22 122.3(8) . .
N5 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 118.6(8) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C22 C23 C24 120.3(8) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 119.4(8) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
N5 C25 C24 121.2(7) . .
N5 C25 C26 114.8(6) . .
C24 C25 C26 124.0(7) . .
N6 C26 C27 121.3(7) . .
N6 C26 C25 115.2(6) . .
C27 C26 C25 123.5(7) . .
C26 C27 C28 118.5(8) . .
C26 C27 H27 120.8 . .
C28 C27 H27 120.8 . .
C29 C28 C27 119.4(8) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 119.1(8) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N6 C30 C29 123.0(8) . .
N6 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
N7 C31 C32 121.1(8) . .
N7 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C33 C32 C31 119.9(10) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 120.3(9) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C34 C35 118.2(9) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
N7 C35 C34 121.2(8) . .
N7 C35 C36 115.1(7) . .
C34 C35 C36 123.7(8) . .
N8 C36 C37 120.7(9) . .
N8 C36 C35 114.1(6) . .
C37 C36 C35 125.1(9) . .
C38 C37 C36 120.9(11) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 119.3(9) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C38 C39 C40 118.4(10) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
N8 C40 C39 121.6(10) . .
N8 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C102 C101 C110 119.2(6) . .
C102 C101 C111 121.6(6) . .
C110 C101 C111 119.2(5) . .
C101 C102 C103 121.9(7) . .
C101 C102 H102 119.0 . .
C103 C102 H102 119.0 . .
C104 C103 C102 119.8(6) . .
C104 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
C103 C104 C105 120.9(7) . .
C103 C104 H104 119.6 . .
C105 C104 H104 119.6 . .
C104 C105 C110 118.9(7) . .
C104 C105 C106 122.6(7) . .
C110 C105 C106 118.5(7) . .
C107 C106 C105 121.1(7) . .
C107 C106 H106 119.5 . .
C105 C106 H106 119.5 . .
C106 C107 C108 120.4(7) . .
C106 C107 H107 119.8 . .
C108 C107 H107 119.8 . .
C109 C108 C107 120.6(7) . .
C109 C108 H108 119.7 . .
C107 C108 H108 119.7 . .
C108 C109 C110 121.2(7) . .
C108 C109 H109 119.4 . .
C110 C109 H109 119.4 . .
C109 C110 C105 118.0(6) . .
C109 C110 C101 123.1(6) . .
C105 C110 C101 118.9(6) . .
C101 C111 C112 114.7(5) . .
C101 C111 H11A 108.6 . .
C112 C111 H11A 108.6 . .
C101 C111 H11B 108.6 . .
C112 C111 H11B 108.6 . .
H11A C111 H11B 107.6 . .
O2 C112 O1 120.8(5) . .
O2 C112 C111 121.5(5) . .
O1 C112 C111 117.6(5) . .
C202 C201 C210 119.1(6) . .
C202 C201 C211 120.5(6) . .
C210 C201 C211 120.3(6) . .
C201 C202 C203 121.7(7) . .
C201 C202 H202 119.1 . .
C203 C202 H202 119.1 . .
C204 C203 C202 120.0(7) . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 C205 121.0(7) . .
C203 C204 H204 119.5 . .
C205 C204 H204 119.5 . .
C206 C205 C204 122.1(7) . .
C206 C205 C210 119.5(7) . .
C204 C205 C210 118.4(6) . .
C207 C206 C205 121.1(8) . .
C207 C206 H206 119.5 . .
C205 C206 H206 119.5 . .
C206 C207 C208 120.1(8) . .
C206 C207 H207 120.0 . .
C208 C207 H207 120.0 . .
C209 C208 C207 121.6(8) . .
C209 C208 H208 119.2 . .
C207 C208 H208 119.2 . .
C208 C209 C210 120.0(8) . .
C208 C209 H209 120.0 . .
C210 C209 H209 120.0 . .
C201 C210 C209 122.5(6) . .
C201 C210 C205 119.8(6) . .
C209 C210 C205 117.7(7) . .
C201 C211 C212 113.1(5) . .
C201 C211 H21A 109.0 . .
C212 C211 H21A 109.0 . .
C201 C211 H21B 109.0 . .
C212 C211 H21B 109.0 . .
H21A C211 H21B 107.8 . .
O4 C212 O3 127.1(5) . .
O4 C212 C211 115.9(5) . .
O3 C212 C211 117.0(5) . .
C302 C301 C310 120.2(7) . .
C302 C301 C311 120.2(7) . .
C310 C301 C311 119.6(7) . .
C301 C302 C303 120.3(9) . .
C301 C302 H302 119.8 . .
C303 C302 H302 119.8 . .
C304 C303 C302 119.5(10) . .
C304 C303 H303 120.3 . .
C302 C303 H303 120.3 . .
C303 C304 C305 121.6(9) . .
C303 C304 H304 119.2 . .
C305 C304 H304 119.2 . .
C306 C305 C310 120.0 . .
C306 C305 C304 120.3(6) . .
C310 C305 C304 119.7(6) . .
C307 C306 C305 120.0 . .
C307 C306 H306 120.0 . .
C305 C306 H306 120.0 . .
C308 C307 C306 120.0 . .
C308 C307 H307 120.0 . .
C306 C307 H307 120.0 . .
C307 C308 C309 120.0 . .
C307 C308 H308 120.0 . .
C309 C308 H308 120.0 . .
C310 C309 C308 120.0 . .
C310 C309 H309 120.0 . .
C308 C309 H309 120.0 . .
C309 C310 C305 120.0 . .
C309 C310 C301 121.5(5) . .
C305 C310 C301 118.5(5) . .
C301 C311 C312 115.4(6) . .
C301 C311 H31A 108.4 . .
C312 C311 H31A 108.4 . .
C301 C311 H31B 108.4 . .
C312 C311 H31B 108.4 . .
H31A C311 H31B 107.5 . .
O6 C312 O5 121.3(5) . .
O6 C312 C311 121.0(6) . .
O5 C312 C311 117.6(5) . .
C402 C401 C410 118.8(6) . .
C402 C401 C411 120.6(6) . .
C410 C401 C411 120.6(6) . .
C401 C402 C403 122.2(7) . .
C401 C402 H402 118.9 . .
C403 C402 H402 118.9 . .
C404 C403 C402 119.9(7) . .
C404 C403 H403 120.0 . .
C402 C403 H403 120.0 . .
C403 C404 C405 121.5(7) . .
C403 C404 H404 119.2 . .
C405 C404 H404 119.2 . .
C406 C405 C404 123.0(7) . .
C406 C405 C410 118.5(7) . .
C404 C405 C410 118.5(7) . .
C407 C406 C405 122.0(7) . .
C407 C406 H406 119.0 . .
C405 C406 H406 119.0 . .
C406 C407 C408 119.9(8) . .
C406 C407 H407 120.0 . .
C408 C407 H407 120.0 . .
C409 C408 C407 119.7(8) . .
C409 C408 H408 120.1 . .
C407 C408 H408 120.1 . .
C408 C409 C410 121.7(7) . .
C408 C409 H409 119.1 . .
C410 C409 H409 119.1 . .
C409 C410 C401 122.9(6) . .
C409 C410 C405 118.1(7) . .
C401 C410 C405 119.0(6) . .
C401 C411 C412 114.7(5) . .
C401 C411 H41A 108.6 . .
C412 C411 H41A 108.6 . .
C401 C411 H41B 108.6 . .
C412 C411 H41B 108.6 . .
H41A C411 H41B 107.6 . .
O8 C412 O7 126.2(6) . .
O8 C412 C411 117.9(5) . .
O7 C412 C411 115.9(5) . .
C502 C501 C510 120.0 . .
C502 C501 C511 119.4(7) . .
C510 C501 C511 120.6(7) . .
C501 C502 C503 120.0 . .
C501 C502 H502 120.0 . .
C503 C502 H502 120.0 . .
C504 C503 C502 120.0 . .
C504 C503 H503 120.0 . .
C502 C503 H503 120.0 . .
C503 C504 C505 120.0 . .
C503 C504 H504 120.0 . .
C505 C504 H504 120.0 . .
C506 C505 C510 127.8(9) . .
C506 C505 C504 112.1(9) . .
C510 C505 C504 120.0 . .
C505 C510 C501 120.0 . .
C505 C510 C509 119.0(8) . .
C501 C510 C509 120.9(8) . .
C505 C506 C507 112.4(13) . .
C505 C506 H506 123.8 . .
C507 C506 H506 123.8 . .
C508 C507 C506 122.1(15) . .
C508 C507 H507 118.9 . .
C506 C507 H507 118.9 . .
C509 C508 C507 123.6(15) . .
C509 C508 H508 118.2 . .
C507 C508 H508 118.2 . .
C508 C509 C510 115.0(13) . .
C508 C509 H509 122.5 . .
C510 C509 H509 122.5 . .
C512 C511 C501 111.6(7) . .
C512 C511 H51A 109.3 . .
C501 C511 H51A 109.3 . .
C512 C511 H51B 109.3 . .
C501 C511 H51B 109.3 . .
H51A C511 H51B 108.0 . .
O10 C512 O9 127.0(7) . .
O10 C512 C511 118.9(7) . .
O9 C512 C511 114.1(7) . .
F1 B1 F4 109.9(7) . .
F1 B1 F3 110.7(7) . .
F4 B1 F3 109.1(7) . .
F1 B1 F2 111.5(7) . .
F4 B1 F2 108.1(7) . .
F3 B1 F2 107.5(7) . .
F7 B2 F5 108.5(9) . .
F7 B2 F6 110.7(7) . .
F5 B2 F6 110.0(9) . .
F7 B2 F8 112.3(9) . .
F5 B2 F8 104.8(8) . .
F6 B2 F8 110.4(9) . .
B3 F14 F15 55.6(12) . .
B3 F15 F16 55.8(12) . .
B3 F15 F14 55.8(11) . .
F16 F15 F14 103.5(19) . .
B3 F16 F15 56.3(12) . .
F12 B3 F10 106.9(13) . .
F12 B3 F11 121.0(16) . .
F10 B3 F11 100.5(14) . .
F12 B3 F9 115.3(12) . .
F10 B3 F9 107.4(13) . .
F11 B3 F9 104.1(14) . .
F16 B3 F13 119(2) . .
F16 B3 F15 68(2) . .
F13 B3 F15 170(2) . .
F16 B3 F14 124(2) . .
F13 B3 F14 102(2) . .
F15 B3 F14 69(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.932(4) .
Cu1 N2 1.979(5) .
Cu1 N1 1.994(5) .
Cu1 O1 1.995(4) .
Cu1 O5 2.290(4) .
Cu2 O3 1.939(4) .
Cu2 N4 1.982(5) .
Cu2 O5 1.986(4) .
Cu2 N3 1.990(5) .
Cu2 O1 2.319(4) .
Cu3 O9 1.948(5) .
Cu3 O7 1.964(5) .
Cu3 N5 1.995(6) .
Cu3 N6 2.015(5) .
Cu3 O6 2.195(4) .
Cu4 O10 1.944(5) 2_546
Cu4 O8 1.951(4) 2_546
Cu4 N7 1.998(6) .
Cu4 N8 1.998(6) .
Cu4 O2 2.176(4) .
O1 C112 1.289(7) .
O2 C112 1.228(7) .
O3 C212 1.251(7) .
O4 C212 1.247(7) .
O5 C312 1.279(7) .
O6 C312 1.249(7) .
O7 C412 1.255(7) .
O8 C412 1.241(7) .
O8 Cu4 1.951(4) 2_556
O9 C512 1.256(9) .
O10 C512 1.242(9) .
O10 Cu4 1.944(5) 2_556
N1 C1 1.331(8) .
N1 C5 1.343(7) .
N2 C10 1.336(8) .
N2 C6 1.352(8) .
N3 C11 1.326(8) .
N3 C15 1.363(7) .
N4 C20 1.329(8) .
N4 C16 1.346(8) .
N5 C21 1.346(10) .
N5 C25 1.361(9) .
N6 C30 1.338(9) .
N6 C26 1.348(9) .
N7 C31 1.338(10) .
N7 C35 1.364(9) .
N8 C40 1.329(10) .
N8 C36 1.339(11) .
C1 C2 1.379(9) .
C1 H1 0.9300 .
C2 C3 1.365(10) .
C2 H2 0.9300 .
C3 C4 1.368(10) .
C3 H3 0.9300 .
C4 C5 1.388(9) .
C4 H4 0.9300 .
C5 C6 1.468(9) .
C6 C7 1.382(9) .
C7 C8 1.373(11) .
C7 H7 0.9300 .
C8 C9 1.371(11) .
C8 H8 0.9300 .
C9 C10 1.382(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.408(9) .
C11 H11 0.9300 .
C12 C13 1.362(10) .
C12 H12 0.9300 .
C13 C14 1.380(10) .
C13 H13 0.9300 .
C14 C15 1.378(8) .
C14 H14 0.9300 .
C15 C16 1.465(9) .
C16 C17 1.383(9) .
C17 C18 1.372(10) .
C17 H17 0.9300 .
C18 C19 1.364(11) .
C18 H18 0.9300 .
C19 C20 1.384(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.386(12) .
C21 H21 0.9300 .
C22 C23 1.359(13) .
C22 H22 0.9300 .
C23 C24 1.367(13) .
C23 H23 0.9300 .
C24 C25 1.381(10) .
C24 H24 0.9300 .
C25 C26 1.448(10) .
C26 C27 1.384(10) .
C27 C28 1.408(14) .
C27 H27 0.9300 .
C28 C29 1.353(14) .
C28 H28 0.9300 .
C29 C30 1.371(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.378(11) .
C31 H31 0.9300 .
C32 C33 1.357(15) .
C32 H32 0.9300 .
C33 C34 1.374(16) .
C33 H33 0.9300 .
C34 C35 1.389(12) .
C34 H34 0.9300 .
C35 C36 1.451(12) .
C36 C37 1.396(11) .
C37 C38 1.335(16) .
C37 H37 0.9300 .
C38 C39 1.369(16) .
C38 H38 0.9300 .
C39 C40 1.417(12) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C101 C102 1.351(9) .
C101 C110 1.427(9) .
C101 C111 1.514(8) .
C102 C103 1.416(10) .
C102 H102 0.9300 .
C103 C104 1.350(11) .
C103 H103 0.9300 .
C104 C105 1.414(10) .
C104 H104 0.9300 .
C105 C110 1.426(9) .
C105 C106 1.428(10) .
C106 C107 1.354(12) .
C106 H106 0.9300 .
C107 C108 1.393(11) .
C107 H107 0.9300 .
C108 C109 1.364(9) .
C108 H108 0.9300 .
C109 C110 1.418(9) .
C109 H109 0.9300 .
C111 C112 1.530(8) .
C111 H11A 0.9700 .
C111 H11B 0.9700 .
C201 C202 1.366(9) .
C201 C210 1.421(9) .
C201 C211 1.503(8) .
C202 C203 1.406(10) .
C202 H202 0.9300 .
C203 C204 1.360(11) .
C203 H203 0.9300 .
C204 C205 1.417(11) .
C204 H204 0.9300 .
C205 C206 1.414(11) .
C205 C210 1.425(9) .
C206 C207 1.350(13) .
C206 H206 0.9300 .
C207 C208 1.386(13) .
C207 H207 0.9300 .
C208 C209 1.375(11) .
C208 H208 0.9300 .
C209 C210 1.423(10) .
C209 H209 0.9300 .
C211 C212 1.517(8) .
C211 H21A 0.9700 .
C211 H21B 0.9700 .
C301 C302 1.346(12) .
C301 C310 1.444(8) .
C301 C311 1.514(10) .
C302 C303 1.424(13) .
C302 H302 0.9300 .
C303 C304 1.355(16) .
C303 H303 0.9300 .
C304 C305 1.395(14) .
C304 H304 0.9300 .
C305 C306 1.3900 .
C305 C310 1.3900 .
C306 C307 1.3900 .
C306 H306 0.9300 .
C307 C308 1.3900 .
C307 H307 0.9300 .
C308 C309 1.3900 .
C308 H308 0.9300 .
C309 C310 1.3900 .
C309 H309 0.9300 .
C311 C312 1.518(8) .
C311 H31A 0.9700 .
C311 H31B 0.9700 .
C401 C402 1.369(9) .
C401 C410 1.426(10) .
C401 C411 1.509(9) .
C402 C403 1.405(10) .
C402 H402 0.9300 .
C403 C404 1.343(11) .
C403 H403 0.9300 .
C404 C405 1.414(10) .
C404 H404 0.9300 .
C405 C406 1.402(11) .
C405 C410 1.438(9) .
C406 C407 1.359(12) .
C406 H406 0.9300 .
C407 C408 1.409(13) .
C407 H407 0.9300 .
C408 C409 1.371(12) .
C408 H408 0.9300 .
C409 C410 1.404(9) .
C409 H409 0.9300 .
C411 C412 1.531(9) .
C411 H41A 0.9700 .
C411 H41B 0.9700 .
C501 C502 1.3900 .
C501 C510 1.3900 .
C501 C511 1.593(11) .
C502 C503 1.3900 .
C502 H502 0.9300 .
C503 C504 1.3900 .
C503 H503 0.9300 .
C504 C505 1.3900 .
C504 H504 0.9300 .
C505 C506 1.350(11) .
C505 C510 1.3900 .
C510 C509 1.426(11) .
C506 C507 1.415(12) .
C506 H506 0.9300 .
C507 C508 1.404(12) .
C507 H507 0.9300 .
C508 C509 1.367(12) .
C508 H508 0.9300 .
C509 H509 0.9300 .
C511 C512 1.526(10) .
C511 H51A 0.9700 .
C511 H51B 0.9700 .
F1 B1 1.375(11) .
F2 B1 1.390(10) .
F3 B1 1.389(9) .
F4 B1 1.384(10) .
F5 B2 1.374(13) .
F6 B2 1.379(10) .
F7 B2 1.366(10) .
F8 B2 1.399(14) .
F9 B3 1.403(18) .
F10 B3 1.348(16) .
F11 B3 1.36(2) .
F12 B3 1.285(16) .
F13 B3 1.46(2) .
F14 B3 1.47(2) .
F14 F15 1.65(5) .
F15 B3 1.47(2) .
F15 F16 1.63(5) .
F16 B3 1.46(2) .
O30 C300 1.421(17) .
O40 C400 1.36(2) .
O50 C500 1.77(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 -0.7(9) . . . .
Cu1 N1 C1 C2 -179.9(5) . . . .
N1 C1 C2 C3 0.9(11) . . . .
C1 C2 C3 C4 -1.0(11) . . . .
C2 C3 C4 C5 1.0(10) . . . .
C1 N1 C5 C4 0.6(8) . . . .
Cu1 N1 C5 C4 179.9(4) . . . .
C1 N1 C5 C6 179.2(5) . . . .
Cu1 N1 C5 C6 -1.5(6) . . . .
C3 C4 C5 N1 -0.7(9) . . . .
C3 C4 C5 C6 -179.2(6) . . . .
C10 N2 C6 C7 0.6(9) . . . .
Cu1 N2 C6 C7 178.6(5) . . . .
C10 N2 C6 C5 -178.3(5) . . . .
Cu1 N2 C6 C5 -0.3(6) . . . .
N1 C5 C6 N2 1.2(7) . . . .
C4 C5 C6 N2 179.7(5) . . . .
N1 C5 C6 C7 -177.7(6) . . . .
C4 C5 C6 C7 0.9(10) . . . .
N2 C6 C7 C8 -1.5(10) . . . .
C5 C6 C7 C8 177.3(6) . . . .
C6 C7 C8 C9 1.2(12) . . . .
C7 C8 C9 C10 -0.2(12) . . . .
C6 N2 C10 C9 0.5(10) . . . .
Cu1 N2 C10 C9 -177.2(5) . . . .
C8 C9 C10 N2 -0.8(11) . . . .
C15 N3 C11 C12 0.8(10) . . . .
Cu2 N3 C11 C12 178.5(5) . . . .
N3 C11 C12 C13 0.1(11) . . . .
C11 C12 C13 C14 -0.7(12) . . . .
C12 C13 C14 C15 0.2(11) . . . .
C11 N3 C15 C14 -1.3(9) . . . .
Cu2 N3 C15 C14 -179.3(5) . . . .
C11 N3 C15 C16 179.7(5) . . . .
Cu2 N3 C15 C16 1.7(6) . . . .
C13 C14 C15 N3 0.8(10) . . . .
C13 C14 C15 C16 179.7(6) . . . .
C20 N4 C16 C17 -1.2(9) . . . .
Cu2 N4 C16 C17 171.7(5) . . . .
C20 N4 C16 C15 178.6(6) . . . .
Cu2 N4 C16 C15 -8.6(7) . . . .
N3 C15 C16 N4 4.5(8) . . . .
C14 C15 C16 N4 -174.5(6) . . . .
N3 C15 C16 C17 -175.7(6) . . . .
C14 C15 C16 C17 5.2(10) . . . .
N4 C16 C17 C18 -0.2(10) . . . .
C15 C16 C17 C18 -180.0(6) . . . .
C16 C17 C18 C19 1.7(12) . . . .
C17 C18 C19 C20 -1.7(13) . . . .
C16 N4 C20 C19 1.2(11) . . . .
Cu2 N4 C20 C19 -170.9(6) . . . .
C18 C19 C20 N4 0.3(14) . . . .
C25 N5 C21 C22 1.8(11) . . . .
Cu3 N5 C21 C22 -172.5(6) . . . .
N5 C21 C22 C23 -0.4(13) . . . .
C21 C22 C23 C24 -0.9(13) . . . .
C22 C23 C24 C25 0.8(13) . . . .
C21 N5 C25 C24 -1.8(9) . . . .
Cu3 N5 C25 C24 173.2(5) . . . .
C21 N5 C25 C26 179.2(6) . . . .
Cu3 N5 C25 C26 -5.8(7) . . . .
C23 C24 C25 N5 0.5(11) . . . .
C23 C24 C25 C26 179.4(7) . . . .
C30 N6 C26 C27 -0.7(9) . . . .
Cu3 N6 C26 C27 174.2(6) . . . .
C30 N6 C26 C25 -179.7(5) . . . .
Cu3 N6 C26 C25 -4.8(7) . . . .
N5 C25 C26 N6 7.0(8) . . . .
C24 C25 C26 N6 -171.9(6) . . . .
N5 C25 C26 C27 -171.9(7) . . . .
C24 C25 C26 C27 9.1(11) . . . .
N6 C26 C27 C28 0.5(11) . . . .
C25 C26 C27 C28 179.3(7) . . . .
C26 C27 C28 C29 1.2(13) . . . .
C27 C28 C29 C30 -2.6(13) . . . .
C26 N6 C30 C29 -0.8(10) . . . .
Cu3 N6 C30 C29 -174.9(5) . . . .
C28 C29 C30 N6 2.5(12) . . . .
C35 N7 C31 C32 0.1(10) . . . .
Cu4 N7 C31 C32 179.8(6) . . . .
N7 C31 C32 C33 0.5(13) . . . .
C31 C32 C33 C34 -0.4(15) . . . .
C32 C33 C34 C35 -0.3(14) . . . .
C31 N7 C35 C34 -0.9(10) . . . .
Cu4 N7 C35 C34 179.4(6) . . . .
C31 N7 C35 C36 179.5(6) . . . .
Cu4 N7 C35 C36 -0.2(7) . . . .
C33 C34 C35 N7 1.0(12) . . . .
C33 C34 C35 C36 -179.5(8) . . . .
C40 N8 C36 C37 2.2(10) . . . .
Cu4 N8 C36 C37 -179.1(5) . . . .
C40 N8 C36 C35 -177.5(6) . . . .
Cu4 N8 C36 C35 1.1(7) . . . .
N7 C35 C36 N8 -0.6(8) . . . .
C34 C35 C36 N8 179.8(7) . . . .
N7 C35 C36 C37 179.6(7) . . . .
C34 C35 C36 C37 0.0(11) . . . .
N8 C36 C37 C38 -0.3(12) . . . .
C35 C36 C37 C38 179.4(7) . . . .
C36 C37 C38 C39 -0.7(13) . . . .
C37 C38 C39 C40 -0.1(13) . . . .
C36 N8 C40 C39 -3.0(10) . . . .
Cu4 N8 C40 C39 178.4(5) . . . .
C38 C39 C40 N8 2.0(12) . . . .
C110 C101 C102 C103 -2.6(9) . . . .
C111 C101 C102 C103 178.5(6) . . . .
C101 C102 C103 C104 -3.0(10) . . . .
C102 C103 C104 C105 4.2(11) . . . .
C103 C104 C105 C110 0.2(10) . . . .
C103 C104 C105 C106 179.6(7) . . . .
C104 C105 C106 C107 -176.4(7) . . . .
C110 C105 C106 C107 3.0(11) . . . .
C105 C106 C107 C108 1.6(12) . . . .
C106 C107 C108 C109 -4.1(12) . . . .
C107 C108 C109 C110 1.9(11) . . . .
C108 C109 C110 C105 2.7(9) . . . .
C108 C109 C110 C101 -177.2(6) . . . .
C104 C105 C110 C109 174.4(6) . . . .
C106 C105 C110 C109 -5.0(9) . . . .
C104 C105 C110 C101 -5.7(9) . . . .
C106 C105 C110 C101 174.8(6) . . . .
C102 C101 C110 C109 -173.3(6) . . . .
C111 C101 C110 C109 5.7(8) . . . .
C102 C101 C110 C105 6.9(8) . . . .
C111 C101 C110 C105 -174.2(5) . . . .
C102 C101 C111 C112 -117.3(6) . . . .
C110 C101 C111 C112 63.8(7) . . . .
Cu4 O2 C112 O1 -156.6(5) . . . .
Cu4 O2 C112 C111 25.3(10) . . . .
Cu1 O1 C112 O2 -6.3(6) . . . .
Cu2 O1 C112 O2 -127.3(5) . . . .
Cu1 O1 C112 C111 171.8(4) . . . .
Cu2 O1 C112 C111 50.9(8) . . . .
C101 C111 C112 O2 -144.7(6) . . . .
C101 C111 C112 O1 37.1(7) . . . .
C210 C201 C202 C203 -1.2(10) . . . .
C211 C201 C202 C203 175.8(6) . . . .
C201 C202 C203 C204 -0.8(12) . . . .
C202 C203 C204 C205 1.8(12) . . . .
C203 C204 C205 C206 179.8(8) . . . .
C203 C204 C205 C210 -0.8(11) . . . .
C204 C205 C206 C207 179.5(8) . . . .
C210 C205 C206 C207 0.1(12) . . . .
C205 C206 C207 C208 0.9(13) . . . .
C206 C207 C208 C209 -1.1(13) . . . .
C207 C208 C209 C210 0.1(12) . . . .
C202 C201 C210 C209 -178.6(6) . . . .
C211 C201 C210 C209 4.3(9) . . . .
C202 C201 C210 C205 2.2(9) . . . .
C211 C201 C210 C205 -174.9(6) . . . .
C208 C209 C210 C201 -178.3(6) . . . .
C208 C209 C210 C205 1.0(10) . . . .
C206 C205 C210 C201 178.2(6) . . . .
C204 C205 C210 C201 -1.2(10) . . . .
C206 C205 C210 C209 -1.1(10) . . . .
C204 C205 C210 C209 179.5(6) . . . .
C202 C201 C211 C212 -108.7(7) . . . .
C210 C201 C211 C212 68.3(8) . . . .
Cu1 O4 C212 O3 -4.0(9) . . . .
Cu1 O4 C212 C211 176.7(4) . . . .
Cu2 O3 C212 O4 5.6(10) . . . .
Cu2 O3 C212 C211 -175.1(4) . . . .
C201 C211 C212 O4 -157.5(6) . . . .
C201 C211 C212 O3 23.1(8) . . . .
C310 C301 C302 C303 5.7(11) . . . .
C311 C301 C302 C303 -177.6(7) . . . .
C301 C302 C303 C304 -2.6(14) . . . .
C302 C303 C304 C305 -0.7(15) . . . .
C303 C304 C305 C306 -177.2(7) . . . .
C303 C304 C305 C310 0.7(12) . . . .
C310 C305 C306 C307 0.0 . . . .
C304 C305 C306 C307 177.9(6) . . . .
C305 C306 C307 C308 0.0 . . . .
C306 C307 C308 C309 0.0 . . . .
C307 C308 C309 C310 0.0 . . . .
C308 C309 C310 C305 0.0 . . . .
C308 C309 C310 C301 179.7(5) . . . .
C306 C305 C310 C309 0.0 . . . .
C304 C305 C310 C309 -177.9(6) . . . .
C306 C305 C310 C301 -179.7(5) . . . .
C304 C305 C310 C301 2.4(7) . . . .
C302 C301 C310 C309 174.7(6) . . . .
C311 C301 C310 C309 -2.1(8) . . . .
C302 C301 C310 C305 -5.6(8) . . . .
C311 C301 C310 C305 177.6(5) . . . .
C302 C301 C311 C312 29.8(10) . . . .
C310 C301 C311 C312 -153.5(6) . . . .
Cu3 O6 C312 O5 -161.7(5) . . . .
Cu3 O6 C312 C311 21.7(11) . . . .
Cu2 O5 C312 O6 -7.4(7) . . . .
Cu1 O5 C312 O6 -137.4(6) . . . .
Cu2 O5 C312 C311 169.4(5) . . . .
Cu1 O5 C312 C311 39.4(10) . . . .
C301 C311 C312 O6 -129.7(7) . . . .
C301 C311 C312 O5 53.6(9) . . . .
C410 C401 C402 C403 -0.2(9) . . . .
C411 C401 C402 C403 178.2(6) . . . .
C401 C402 C403 C404 0.4(10) . . . .
C402 C403 C404 C405 -0.4(11) . . . .
C403 C404 C405 C406 -177.9(7) . . . .
C403 C404 C405 C410 0.3(10) . . . .
C404 C405 C406 C407 178.7(8) . . . .
C410 C405 C406 C407 0.5(11) . . . .
C405 C406 C407 C408 0.6(13) . . . .
C406 C407 C408 C409 -0.1(14) . . . .
C407 C408 C409 C410 -1.5(13) . . . .
C408 C409 C410 C401 -177.6(7) . . . .
C408 C409 C410 C405 2.5(11) . . . .
C402 C401 C410 C409 -179.8(6) . . . .
C411 C401 C410 C409 1.8(9) . . . .
C402 C401 C410 C405 0.1(9) . . . .
C411 C401 C410 C405 -178.3(5) . . . .
C406 C405 C410 C409 -1.9(9) . . . .
C404 C405 C410 C409 179.7(6) . . . .
C406 C405 C410 C401 178.2(6) . . . .
C404 C405 C410 C401 -0.2(9) . . . .
C402 C401 C411 C412 105.0(7) . . . .
C410 C401 C411 C412 -76.6(7) . . . .
Cu4 O8 C412 O7 -7.6(10) 2_556 . . .
Cu4 O8 C412 C411 173.7(4) 2_556 . . .
Cu3 O7 C412 O8 8.1(11) . . . .
Cu3 O7 C412 C411 -173.2(4) . . . .
C401 C411 C412 O8 -39.3(9) . . . .
C401 C411 C412 O7 141.8(6) . . . .
C510 C501 C502 C503 0.0 . . . .
C511 C501 C502 C503 -179.4(6) . . . .
C501 C502 C503 C504 0.0 . . . .
C502 C503 C504 C505 0.0 . . . .
C503 C504 C505 C506 176.4(8) . . . .
C503 C504 C505 C510 0.0 . . . .
C506 C505 C510 C501 -175.8(9) . . . .
C504 C505 C510 C501 0.0 . . . .
C506 C505 C510 C509 0.6(10) . . . .
C504 C505 C510 C509 176.4(8) . . . .
C502 C501 C510 C505 0.0 . . . .
C511 C501 C510 C505 179.4(7) . . . .
C502 C501 C510 C509 -176.3(8) . . . .
C511 C501 C510 C509 3.1(8) . . . .
C510 C505 C506 C507 -1.7(14) . . . .
C504 C505 C506 C507 -177.8(9) . . . .
C505 C506 C507 C508 1.9(18) . . . .
C506 C507 C508 C509 -1(2) . . . .
C507 C508 C509 C510 -0.1(18) . . . .
C505 C510 C509 C508 0.4(13) . . . .
C501 C510 C509 C508 176.8(8) . . . .
C502 C501 C511 C512 -65.0(9) . . . .
C510 C501 C511 C512 115.6(7) . . . .
Cu4 O10 C512 O9 -3.8(12) 2_556 . . .
Cu4 O10 C512 C511 177.7(6) 2_556 . . .
Cu3 O9 C512 O10 -3.9(13) . . . .
Cu3 O9 C512 C511 174.7(6) . . . .
C501 C511 C512 O10 -32.0(11) . . . .
C501 C511 C512 O9 149.3(7) . . . .
B3 F14 F15 F16 30.4(19) . . . .
F14 F15 F16 B3 -30(2) . . . .
F15 F16 B3 F13 173(3) . . . .
F15 F16 B3 F14 42(3) . . . .
F14 F15 B3 F16 143(3) . . . .
F16 F15 B3 F14 -143(3) . . . .
F15 F14 B3 F16 -42(3) . . . .
F15 F14 B3 F13 -179(3) . . . .
