#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324337.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_4324337
loop_
_publ_author_name
'Ahmed A. Mohamed'
'Simone Ricci'
'Alfredo Burini'
'Rossana Galassi'
'Carlo Santini'
'Gina M. Chiarella'
'Doris Y. Melgarejo'
'John P. Fackler'
_publ_section_title
;
 Halide and Nitrite Recognizing Hexanuclear Metallacycle Copper(II)
 Pyrazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1014
_journal_page_last               1020
_journal_paper_doi               10.1021/ic1016824
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C30 H12 Cu6 F36 I N12 O6, C16 H36 N, C6 H11, C6 H14'
_chemical_formula_sum            'C58 H73 Cu6 F36 I N13 O6'
_chemical_formula_weight         2240.49
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.777(2)
_cell_angle_beta                 98.994(2)
_cell_angle_gamma                91.077(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5997(16)
_cell_length_b                   12.7588(16)
_cell_length_c                   25.747(3)
_cell_measurement_reflns_used    8846
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.26
_cell_volume                     4077.5(9)
_computing_cell_refinement       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_data_reduction        'APEX-II (BRUKER-NONIUS, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXTL (Bruker 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37876
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.7349
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       block
_exptl_crystal_F_000             2222
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.248
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         13736
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.807
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0831P)²+6.4103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                10422
_reflns_number_total             13736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016824_si_001_3.cif
_cod_data_source_block           crown_I
_cod_original_cell_volume        4077.4(9)
_cod_original_formula_sum        'C58 H73 Cu6 F36 I N13 O6 '
_cod_database_code               4324337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C50 C 0.111(2) 0.659(2) 0.3746(17) 0.218(8) Uani 1 1 d DU . .
H50A H 0.0844 0.7248 0.3882 0.262 Uiso 1 1 calc R . .
H50B H 0.1066 0.6649 0.3369 0.262 Uiso 1 1 calc R . .
I2 I 0.5000 0.0000 0.5000 0.0521(4) Uani 1 2 d SU . .
I1 I 0.5000 0.5000 0.0000 0.0488(3) Uani 1 2 d SU . .
Cu1 Cu 0.50595(8) 0.30055(8) 0.06267(4) 0.0164(3) Uani 1 1 d U . .
Cu2 Cu 0.65467(8) 0.49026(8) 0.10883(4) 0.0171(3) Uani 1 1 d . . .
Cu3 Cu 0.64362(8) 0.68884(8) 0.04488(4) 0.0174(3) Uani 1 1 d U . .
Cu4 Cu 0.28082(8) 0.10438(8) 0.48235(4) 0.0183(3) Uani 1 1 d U . .
Cu5 Cu 0.43643(8) 0.12563(9) 0.40157(4) 0.0203(3) Uani 1 1 d U . .
Cu6 Cu 0.66011(8) 0.02753(8) 0.42119(4) 0.0176(3) Uani 1 1 d U . .
F1 F 0.2488(5) 0.2747(5) 0.1283(3) 0.0450(16) Uani 1 1 d . . .
F2 F 0.3771(5) 0.1666(5) 0.1356(3) 0.0422(16) Uani 1 1 d . . .
F3 F 0.3124(6) 0.2242(6) 0.2044(2) 0.058(2) Uani 1 1 d . . .
F4 F 0.5818(6) 0.5449(5) 0.2872(2) 0.055(2) Uani 1 1 d . . .
F5 F 0.6948(6) 0.5533(6) 0.2330(3) 0.058(2) Uani 1 1 d . . .
F6 F 0.5578(7) 0.6498(5) 0.2254(3) 0.060(2) Uani 1 1 d . . .
F7 F 0.8819(5) 0.4090(5) 0.1651(2) 0.0442(16) Uani 1 1 d . . .
F8 F 0.9002(5) 0.3166(4) 0.0946(3) 0.0430(16) Uani 1 1 d . . .
F9 F 1.0325(5) 0.4111(5) 0.1352(3) 0.0502(18) Uani 1 1 d . . .
F10 F 1.0125(5) 0.7586(5) 0.0267(3) 0.054(2) Uani 1 1 d . . .
F11 F 0.8548(5) 0.8153(5) 0.0300(3) 0.0456(17) Uani 1 1 d . . .
F12 F 0.8825(5) 0.7139(5) -0.0357(3) 0.0486(17) Uani 1 1 d . . .
F13 F 0.5172(5) 0.8087(4) 0.15898(19) 0.0302(13) Uani 1 1 d . . .
F14 F 0.5235(5) 0.9756(4) 0.1540(2) 0.0350(14) Uani 1 1 d . . .
F15 F 0.6583(4) 0.8833(4) 0.1380(2) 0.0331(13) Uani 1 1 d . . .
F16 F 0.1586(5) 0.3042(5) 0.5264(3) 0.0407(15) Uani 1 1 d . . .
F17 F 0.2975(5) 0.3496(5) 0.5823(2) 0.0458(16) Uani 1 1 d . . .
F18 F 0.2153(6) 0.4653(5) 0.5364(3) 0.0476(17) Uani 1 1 d . . .
F19 F 0.4510(7) 0.4958(6) 0.3798(4) 0.077(3) Uani 1 1 d . . .
F20 F 0.5827(5) 0.4004(5) 0.4073(3) 0.0541(19) Uani 1 1 d . . .
F21 F 0.4573(6) 0.3370(6) 0.3469(3) 0.0536(18) Uani 1 1 d . . .
F22 F 0.2822(5) 0.0997(6) 0.2889(2) 0.0472(17) Uani 1 1 d . . .
F23 F 0.2308(5) -0.0558(6) 0.3014(2) 0.0465(17) Uani 1 1 d . . .
F24 F 0.2811(5) -0.0238(6) 0.2277(2) 0.056(2) Uani 1 1 d . . .
F25 F 0.6964(5) -0.2238(5) 0.3298(2) 0.0418(15) Uani 1 1 d . . .
F26 F 0.6873(4) -0.1560(5) 0.2553(2) 0.0356(14) Uani 1 1 d . . .
F27 F 0.7646(4) -0.0700(5) 0.3256(2) 0.0348(14) Uani 1 1 d . . .
F28 F -0.0656(4) -0.0335(5) 0.4031(2) 0.0451(17) Uani 1 1 d . . .
F29 F 0.0769(5) -0.0446(5) 0.3668(2) 0.0412(15) Uani 1 1 d . . .
F30 F 0.0533(4) 0.0936(5) 0.4152(2) 0.0354(14) Uani 1 1 d . . .
F31 F 0.7723(5) 0.3088(5) 0.4442(3) 0.0496(17) Uani 1 1 d . . .
F32 F 0.8315(5) 0.2009(5) 0.3890(2) 0.0437(16) Uani 1 1 d . . .
F33 F 0.9428(5) 0.2996(6) 0.4450(3) 0.060(2) Uani 1 1 d . . .
F34 F 0.6441(4) 0.1012(4) 0.0920(2) 0.0290(13) Uani 1 1 d . . .
F35 F 0.7077(4) -0.0118(4) 0.0397(2) 0.0305(13) Uani 1 1 d . . .
F36 F 0.7711(4) 0.1474(4) 0.0510(2) 0.0314(13) Uani 1 1 d . . .
O1 O 0.6532(5) 0.3428(5) 0.0880(2) 0.0209(14) Uani 1 1 d D . .
H1 H 0.6756 0.3333 0.0714 0.025 Uiso 1 1 d RD . .
O2 O 0.6320(5) 0.6381(5) 0.1124(2) 0.0229(14) Uani 1 1 d D . .
H2O H 0.5994 0.6499 0.1192 0.028 Uiso 1 1 d RD . .
O3 O 0.2938(5) 0.0792(5) 0.4087(2) 0.0214(14) Uani 1 1 d D . .
H3 H 0.2997 0.0167 0.4031 0.026 Uiso 1 1 d RD . .
O4 O 0.5879(5) 0.1565(5) 0.4090(2) 0.0219(14) Uani 1 1 d D . .
H4 H 0.6040 0.1989 0.4274 0.026 Uiso 1 1 d RD . .
O5 O 0.3601(5) 0.2846(5) 0.0282(2) 0.0217(14) Uani 1 1 d D . .
H5O H 0.3276 0.3142 0.0368 0.026 Uiso 1 1 d RD . .
O6 O 0.2946(5) 0.1084(5) 0.5574(2) 0.0224(14) Uani 1 1 d D . .
H6 H 0.3165 0.1357 0.5830 0.027 Uiso 1 1 d RD . .
N1 N 0.4782(6) 0.3662(6) 0.1316(3) 0.0199(16) Uani 1 1 d . . .
N2 N 0.5461(6) 0.4478(6) 0.1527(3) 0.0207(17) Uani 1 1 d . . .
N3 N 0.7904(6) 0.5303(6) 0.0829(3) 0.0200(16) Uani 1 1 d . . .
N4 N 0.7853(6) 0.6173(6) 0.0550(3) 0.0212(17) Uani 1 1 d . . .
N5 N 0.5265(6) 0.7945(6) 0.0425(3) 0.0180(16) Uani 1 1 d . . .
N6 N 0.5350(6) 0.1982(5) 0.0048(3) 0.0174(16) Uani 1 1 d . . .
N7 N 0.3354(6) 0.2497(6) 0.4748(3) 0.0222(17) Uani 1 1 d . . .
N8 N 0.3982(6) 0.2591(6) 0.4373(3) 0.0248(18) Uani 1 1 d . . .
N9 N 0.4650(6) 0.0127(6) 0.3476(3) 0.0220(17) Uani 1 1 d . . .
N10 N 0.5647(6) -0.0243(6) 0.3550(3) 0.0198(16) Uani 1 1 d . . .
N11 N 0.7832(6) 0.0845(6) 0.4750(3) 0.0203(16) Uani 1 1 d . . .
N12 N 0.1886(6) -0.0224(6) 0.4848(3) 0.0184(16) Uani 1 1 d . . .
N13 N 0.9385(6) 0.0862(6) 0.2150(3) 0.0228(17) Uani 1 1 d . B .
C1 C 0.4203(7) 0.3414(7) 0.1687(3) 0.0192(19) Uani 1 1 d . . .
C2 C 0.4480(8) 0.4044(7) 0.2139(4) 0.023(2) Uani 1 1 d . . .
H2 H 0.4201 0.4031 0.2452 0.028 Uiso 1 1 calc R . .
C3 C 0.5270(8) 0.4700(7) 0.2020(3) 0.023(2) Uani 1 1 d . . .
C4 C 0.8923(7) 0.4998(7) 0.0899(4) 0.024(2) Uani 1 1 d . . .
C5 C 0.9566(8) 0.5664(8) 0.0667(4) 0.029(2) Uani 1 1 d . . .
H5 H 1.0298 0.5629 0.0655 0.035 Uiso 1 1 calc R . .
C6 C 0.8849(7) 0.6393(7) 0.0458(4) 0.024(2) Uani 1 1 d . . .
C7 C 0.3405(8) 0.2516(9) 0.1592(4) 0.032(2) Uani 1 1 d . . .
C8 C 0.5917(10) 0.5546(9) 0.2371(4) 0.035(3) Uani 1 1 d . . .
C9 C 0.9257(8) 0.4095(8) 0.1207(4) 0.033(2) Uani 1 1 d . . .
C10 C 0.9078(8) 0.7307(8) 0.0163(4) 0.035(3) Uani 1 1 d . . .
C11 C 0.4993(7) 0.8733(7) 0.0750(3) 0.020(2) Uani 1 1 d . . .
C12 C 0.5494(8) 0.8855(7) 0.1315(4) 0.029(2) Uani 1 1 d . . .
C13 C 0.5985(7) 0.1159(7) 0.0007(3) 0.0199(19) Uani 1 1 d . . .
C14 C 0.3138(8) 0.3485(7) 0.4929(4) 0.027(2) Uani 1 1 d . . .
C15 C 0.3642(8) 0.4222(8) 0.4674(4) 0.034(2) Uani 1 1 d . . .
H15 H 0.3642 0.4950 0.4726 0.040 Uiso 1 1 calc R . .
C16 C 0.4150(8) 0.3621(8) 0.4321(4) 0.028(2) Uani 1 1 d . . .
C17 C 0.4153(7) -0.0265(8) 0.3006(4) 0.028(2) Uani 1 1 d . . .
C18 C 0.4829(8) -0.0911(8) 0.2761(4) 0.029(2) Uani 1 1 d . . .
H18 H 0.4688 -0.1287 0.2435 0.035 Uiso 1 1 calc R . .
C19 C 0.5764(7) -0.0856(8) 0.3124(4) 0.024(2) Uani 1 1 d . . .
C20 C 0.2467(8) 0.3673(7) 0.5341(4) 0.032(2) Uani 1 1 d . . .
C21 C 0.4770(9) 0.3992(9) 0.3918(5) 0.041(3) Uani 1 1 d . . .
C22 C 0.3036(9) -0.0034(10) 0.2799(4) 0.040(3) Uani 1 1 d . . .
C23 C 0.6805(7) -0.1344(8) 0.3062(4) 0.027(2) Uani 1 1 d . . .
C24 C 0.8582(8) 0.1601(8) 0.4782(4) 0.026(2) Uani 1 1 d . . .
C25 C 0.8505(8) 0.2423(9) 0.4391(4) 0.036(3) Uani 1 1 d . . .
C26 C 0.0951(7) -0.0616(8) 0.4580(4) 0.025(2) Uani 1 1 d . . .
C27 C 0.0393(8) -0.0107(9) 0.4110(4) 0.031(2) Uani 1 1 d . . .
C28 C 0.9381(8) 0.0790(8) 0.1553(4) 0.026(2) Uani 1 1 d . . .
H28A H 0.8868 0.0241 0.1393 0.031 Uiso 1 1 calc R . .
H28B H 0.9132 0.1448 0.1417 0.031 Uiso 1 1 calc R . .
C29 C 1.0448(8) 0.0568(9) 0.1388(4) 0.034(2) Uani 1 1 d . . .
H29A H 1.0754 -0.0033 0.1563 0.041 Uiso 1 1 calc R . .
H29B H 1.0935 0.1168 0.1495 0.041 Uiso 1 1 calc R . .
C30 C 1.0340(8) 0.0345(8) 0.0800(4) 0.033(2) Uani 1 1 d . . .
H30A H 1.0066 0.0960 0.0628 0.039 Uiso 1 1 calc R . .
H30B H 0.9819 -0.0229 0.0692 0.039 Uiso 1 1 calc R . .
C31 C 1.1392(9) 0.0060(9) 0.0620(5) 0.040(3) Uani 1 1 d . . .
H31A H 1.1913 0.0621 0.0729 0.061 Uiso 1 1 calc R . .
H31B H 1.1282 -0.0052 0.0243 0.061 Uiso 1 1 calc R . .
H31C H 1.1648 -0.0572 0.0774 0.061 Uiso 1 1 calc R . .
C32 C 1.0141(8) 0.1766(8) 0.2390(4) 0.031(2) Uani 1 1 d D . .
H32A H 1.0839 0.1631 0.2289 0.038 Uiso 1 1 calc R A 1
H32B H 0.9883 0.2396 0.2227 0.038 Uiso 1 1 calc R A 1
C33 C 1.0312(14) 0.2008(18) 0.2981(6) 0.035(5) Uani 0.741(18) 1 d PD B 1
H33A H 1.0639 0.1420 0.3160 0.042 Uiso 0.741(18) 1 calc PR B 1
H33B H 0.9630 0.2139 0.3100 0.042 Uiso 0.741(18) 1 calc PR B 1
C34 C 1.1046(15) 0.2977(13) 0.3102(7) 0.044(4) Uani 0.741(18) 1 d PD B 1
H34A H 1.1671 0.2879 0.2928 0.053 Uiso 0.741(18) 1 calc PR B 1
H34B H 1.0670 0.3578 0.2962 0.053 Uiso 0.741(18) 1 calc PR B 1
C35 C 1.1405(15) 0.3192(16) 0.3677(6) 0.061(5) Uani 0.741(18) 1 d PD B 1
H35A H 1.0796 0.3360 0.3846 0.092 Uiso 0.741(18) 1 calc PR B 1
H35B H 1.1914 0.3773 0.3737 0.092 Uiso 0.741(18) 1 calc PR B 1
H35C H 1.1737 0.2581 0.3821 0.092 Uiso 0.741(18) 1 calc PR B 1
C33A C 0.999(6) 0.200(6) 0.2957(14) 0.035(5) Uani 0.259(18) 1 d PD B 2
H33C H 0.9229 0.2055 0.2970 0.042 Uiso 0.259(18) 1 calc PR B 2
H33D H 1.0243 0.1404 0.3156 0.042 Uiso 0.259(18) 1 calc PR B 2
C34A C 1.057(4) 0.298(4) 0.322(2) 0.044(4) Uani 0.259(18) 1 d PD B 2
H34C H 1.0190 0.3573 0.3072 0.053 Uiso 0.259(18) 1 calc PR B 2
H34D H 1.0496 0.3003 0.3590 0.053 Uiso 0.259(18) 1 calc PR B 2
C35A C 1.173(4) 0.314(5) 0.319(2) 0.061(5) Uani 0.259(18) 1 d PD B 2
H35D H 1.2151 0.2686 0.3417 0.092 Uiso 0.259(18) 1 calc PR B 2
H35E H 1.1946 0.3860 0.3296 0.092 Uiso 0.259(18) 1 calc PR B 2
H35F H 1.1849 0.2986 0.2832 0.092 Uiso 0.259(18) 1 calc PR B 2
C36 C 0.8245(8) 0.1033(8) 0.2254(4) 0.027(2) Uani 1 1 d . . .
H36A H 0.7783 0.0483 0.2054 0.033 Uiso 1 1 calc R B .
H36B H 0.8232 0.0945 0.2625 0.033 Uiso 1 1 calc R . .
C37 C 0.7764(8) 0.2072(8) 0.2127(4) 0.030(2) Uani 1 1 d . B .
H37A H 0.7820 0.2202 0.1765 0.036 Uiso 1 1 calc R . .
H37B H 0.8165 0.2628 0.2354 0.036 Uiso 1 1 calc R . .
C38 C 0.6582(8) 0.2088(8) 0.2201(4) 0.031(2) Uani 1 1 d . . .
H38A H 0.6272 0.2724 0.2064 0.037 Uiso 1 1 calc R B .
H38B H 0.6202 0.1496 0.1993 0.037 Uiso 1 1 calc R . .
C39 C 0.6399(11) 0.2044(11) 0.2758(5) 0.056(4) Uani 1 1 d . B .
H39A H 0.6708 0.1421 0.2900 0.084 Uiso 1 1 calc R . .
H39B H 0.5641 0.2031 0.2769 0.084 Uiso 1 1 calc R . .
H39C H 0.6731 0.2652 0.2964 0.084 Uiso 1 1 calc R . .
C40 C 0.9776(7) -0.0149(7) 0.2383(4) 0.025(2) Uani 1 1 d . . .
H40A H 1.0547 -0.0171 0.2392 0.030 Uiso 1 1 calc R B .
H40B H 0.9643 -0.0128 0.2745 0.030 Uiso 1 1 calc R . .
C41 C 0.9272(8) -0.1158(7) 0.2099(4) 0.028(2) Uani 1 1 d . B .
H41A H 0.8495 -0.1115 0.2051 0.033 Uiso 1 1 calc R . .
H41B H 0.9486 -0.1242 0.1753 0.033 Uiso 1 1 calc R . .
C42 C 0.4213(7) 0.9319(7) 0.0496(3) 0.021(2) Uani 1 1 d . . .
H42 H 0.3889 0.9904 0.0630 0.025 Uiso 1 1 calc R . .
C43 C 0.9377(8) 0.1505(8) 0.5195(4) 0.029(2) Uani 1 1 d . . .
H43 H 0.9991 0.1930 0.5302 0.035 Uiso 1 1 calc R . .
C44 C 0.9606(9) -0.2100(8) 0.2401(4) 0.039(3) Uani 1 1 d . . .
H44A H 0.9341 -0.2043 0.2735 0.046 Uiso 1 1 calc R B .
H44B H 1.0384 -0.2111 0.2474 0.046 Uiso 1 1 calc R . .
C45 C 0.9176(11) -0.3112(9) 0.2097(6) 0.055(3) Uani 1 1 d . B .
H45A H 0.8407 -0.3090 0.2011 0.083 Uiso 1 1 calc R . .
H45B H 0.9365 -0.3693 0.2308 0.083 Uiso 1 1 calc R . .
H45C H 0.9481 -0.3197 0.1778 0.083 Uiso 1 1 calc R . .
C46 C 0.6801(8) 0.0887(7) 0.0457(4) 0.025(2) Uani 1 1 d . . .
C47 C 0.405(3) 0.744(2) 0.4222(16) 0.227(10) Uani 1 1 d DU . .
H47A H 0.4434 0.7129 0.3958 0.341 Uiso 1 1 d R . .
H47B H 0.4112 0.7004 0.4515 0.341 Uiso 1 1 d R . .
H47C H 0.4360 0.8125 0.4339 0.341 Uiso 1 1 d R . .
C48 C 0.296(2) 0.752(2) 0.3969(17) 0.219(9) Uani 1 1 d DU . .
H48A H 0.2981 0.7701 0.3610 0.262 Uiso 1 1 calc R . .
H48B H 0.2657 0.8110 0.4146 0.262 Uiso 1 1 calc R . .
C49 C 0.225(2) 0.663(2) 0.3949(16) 0.217(8) Uani 1 1 d DU . .
H49A H 0.2309 0.6422 0.4308 0.260 Uiso 1 1 calc R . .
H49B H 0.2554 0.6070 0.3752 0.260 Uiso 1 1 calc R . .
C52 C -0.077(3) 0.568(3) 0.3519(16) 0.224(10) Uani 1 1 d DU . .
H52A H -0.1112 0.6348 0.3492 0.336 Uiso 1 1 d R . .
H52B H -0.1185 0.5225 0.3699 0.336 Uiso 1 1 d R . .
H52C H -0.0741 0.5371 0.3172 0.336 Uiso 1 1 d R . .
C51 C 0.031(2) 0.580(3) 0.3800(17) 0.221(9) Uani 1 1 d DU . .
H51A H 0.0639 0.5136 0.3737 0.265 Uiso 1 1 calc R . .
H51B H 0.0238 0.5856 0.4170 0.265 Uiso 1 1 calc R . .
C53 C 0.249(2) 0.6702(19) 0.0448(10) 0.126(8) Uiso 1 1 d D . .
H53A H 0.2813 0.6373 0.0169 0.188 Uiso 0.50 1 d PR E .
H53B H 0.2648 0.7444 0.0477 0.188 Uiso 0.50 1 d PR . .
H53C H 0.1722 0.6582 0.0373 0.188 Uiso 0.50 1 d PR . .
C55 C 0.249(4) 0.671(4) 0.145(2) 0.27(2) Uiso 1 1 d D . .
H55A H 0.2812 0.7409 0.1463 0.328 Uiso 1 1 calc R C 1
H55B H 0.1736 0.6797 0.1330 0.328 Uiso 1 1 calc R C 1
C56 C 0.248(4) 0.661(4) 0.2026(18) 0.25(2) Uiso 1 1 d D E .
H56A H 0.3205 0.6802 0.2194 0.302 Uiso 1 1 calc R D 1
H56B H 0.2037 0.7182 0.2126 0.302 Uiso 1 1 calc R D 1
C54 C 0.283(6) 0.623(3) 0.0962(17) 0.31(3) Uiso 0.40(5) 1 d PD E 1
H54 H 0.3620 0.6244 0.1021 0.377 Uiso 0.40(5) 1 calc PR E 1
C57 C 0.216(7) 0.571(6) 0.231(4) 0.187(19) Uiso 0.40(5) 1 d PD E 1
H57A H 0.2248 0.5052 0.2126 0.281 Uiso 0.40(5) 1 d PR E 1
H57B H 0.1420 0.5777 0.2358 0.281 Uiso 0.40(5) 1 d PR E 1
H57C H 0.2602 0.5739 0.2655 0.281 Uiso 0.40(5) 1 d PR E 1
C54A C 0.283(5) 0.623(3) 0.0962(17) 0.31(3) Uiso 0.60(5) 1 d PD E 2
H54A H 0.3619 0.6250 0.1021 0.377 Uiso 0.60(5) 1 calc PR E 2
C57A C 0.274(5) 0.631(5) 0.258(2) 0.187(19) Uiso 0.60(5) 1 d PD E 2
H57D H 0.2450 0.6822 0.2806 0.281 Uiso 0.60(5) 1 d PR E 2
H57E H 0.3496 0.6256 0.2700 0.281 Uiso 0.60(5) 1 d PR E 2
H57F H 0.2386 0.5641 0.2590 0.281 Uiso 0.60(5) 1 d PR E 2
C58 C 0.247(2) 0.509(2) 0.0932(10) 0.139(9) Uiso 1 1 d D . .
H58A H 0.2086 0.4905 0.0585 0.208 Uiso 0.50 1 d PR E .
H58B H 0.2011 0.4973 0.1188 0.208 Uiso 0.50 1 d PR . .
H58C H 0.3088 0.4656 0.0996 0.208 Uiso 0.50 1 d PR . .
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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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
C51 C50 C49 129(4) . .
C51 C50 H50A 105.1 . .
C49 C50 H50A 105.1 . .
C51 C50 H50B 105.1 . .
C49 C50 H50B 105.1 . .
H50A C50 H50B 105.9 . .
Cu4 I2 Cu4 180.000(1) 2_656 .
Cu4 I2 Cu5 60.23(3) 2_656 2_656
Cu4 I2 Cu5 119.77(3) . 2_656
Cu4 I2 Cu5 119.77(3) 2_656 .
Cu4 I2 Cu5 60.23(3) . .
Cu5 I2 Cu5 180.0 2_656 .
Cu4 I2 Cu6 119.90(3) 2_656 2_656
Cu4 I2 Cu6 60.10(3) . 2_656
Cu5 I2 Cu6 59.71(3) 2_656 2_656
Cu5 I2 Cu6 120.29(3) . 2_656
Cu4 I2 Cu6 60.10(3) 2_656 .
Cu4 I2 Cu6 119.90(3) . .
Cu5 I2 Cu6 120.29(3) 2_656 .
Cu5 I2 Cu6 59.71(3) . .
Cu6 I2 Cu6 180.0 2_656 .
Cu3 I1 Cu3 180.00(5) 2_665 .
Cu3 I1 Cu1 60.88(3) 2_665 .
Cu3 I1 Cu1 119.12(3) . .
Cu3 I1 Cu1 119.12(3) 2_665 2_665
Cu3 I1 Cu1 60.88(3) . 2_665
Cu1 I1 Cu1 180.00(4) . 2_665
O5 Cu1 O1 167.3(3) . .
O5 Cu1 N1 98.2(3) . .
O1 Cu1 N1 84.6(3) . .
O5 Cu1 N6 84.0(3) . .
O1 Cu1 N6 96.8(3) . .
N1 Cu1 N6 163.8(3) . .
O5 Cu1 I1 82.30(18) . .
O1 Cu1 I1 85.04(17) . .
N1 Cu1 I1 99.0(2) . .
N6 Cu1 I1 97.2(2) . .
O2 Cu2 O1 165.1(3) . .
O2 Cu2 N2 98.3(3) . .
O1 Cu2 N2 84.0(3) . .
O2 Cu2 N3 84.3(3) . .
O1 Cu2 N3 97.4(3) . .
N2 Cu2 N3 164.7(3) . .
O2 Cu3 O5 169.0(3) . 2_665
O2 Cu3 N4 83.4(3) . .
O5 Cu3 N4 97.2(3) 2_665 .
O2 Cu3 N5 98.0(3) . .
O5 Cu3 N5 84.3(3) 2_665 .
N4 Cu3 N5 164.6(3) . .
O2 Cu3 I1 85.28(18) . .
O5 Cu3 I1 83.74(18) 2_665 .
N4 Cu3 I1 98.6(2) . .
N5 Cu3 I1 96.7(2) . .
O6 Cu4 O3 167.0(3) . .
O6 Cu4 N12 84.0(3) . .
O3 Cu4 N12 95.1(3) . .
O6 Cu4 N7 99.1(3) . .
O3 Cu4 N7 85.3(3) . .
N12 Cu4 N7 164.5(3) . .
O6 Cu4 I2 84.01(19) . .
O3 Cu4 I2 83.33(18) . .
N12 Cu4 I2 98.1(2) . .
N7 Cu4 I2 97.3(2) . .
O4 Cu5 O3 166.9(3) . .
O4 Cu5 N8 96.6(3) . .
O3 Cu5 N8 84.5(3) . .
O4 Cu5 N9 84.7(3) . .
O3 Cu5 N9 97.9(3) . .
N8 Cu5 N9 164.2(3) . .
O4 Cu5 I2 84.13(18) . .
O3 Cu5 I2 82.84(18) . .
N8 Cu5 I2 98.8(2) . .
N9 Cu5 I2 97.1(2) . .
O4 Cu6 O6 166.4(3) . 2_656
O4 Cu6 N10 83.4(3) . .
O6 Cu6 N10 96.4(3) 2_656 .
O4 Cu6 N11 98.2(3) . .
O6 Cu6 N11 85.5(3) 2_656 .
N10 Cu6 N11 165.2(3) . .
O4 Cu6 I2 83.83(18) . .
O6 Cu6 I2 82.79(18) 2_656 .
N10 Cu6 I2 98.7(2) . .
N11 Cu6 I2 96.0(2) . .
Cu2 O1 Cu1 106.9(3) . .
Cu2 O1 H1 113.5 . .
Cu1 O1 H1 106.0 . .
Cu2 O2 Cu3 108.3(3) . .
Cu2 O2 H2O 116.7 . .
Cu3 O2 H2O 113.0 . .
Cu5 O3 Cu4 106.7(3) . .
Cu5 O3 H3 99.2 . .
Cu4 O3 H3 107.5 . .
Cu6 O4 Cu5 107.3(3) . .
Cu6 O4 H4 116.3 . .
Cu5 O4 H4 112.1 . .
Cu1 O5 Cu3 108.1(3) . 2_665
Cu1 O5 H5O 116.2 . .
Cu3 O5 H5O 106.8 2_665 .
Cu4 O6 Cu6 107.6(3) . 2_656
Cu4 O6 H6 148.0 . .
Cu6 O6 H6 93.9 2_656 .
C1 N1 N2 107.1(7) . .
C1 N1 Cu1 136.3(6) . .
N2 N1 Cu1 115.5(5) . .
C3 N2 N1 106.8(7) . .
C3 N2 Cu2 136.9(6) . .
N1 N2 Cu2 115.7(5) . .
C4 N3 N4 107.9(7) . .
C4 N3 Cu2 136.4(6) . .
N4 N3 Cu2 115.3(5) . .
C6 N4 N3 107.4(7) . .
C6 N4 Cu3 135.8(6) . .
N3 N4 Cu3 116.4(5) . .
N6 N5 C11 107.0(7) 2_665 .
N6 N5 Cu3 116.0(5) 2_665 .
C11 N5 Cu3 136.4(6) . .
C13 N6 N5 107.7(7) . 2_665
C13 N6 Cu1 136.1(6) . .
N5 N6 Cu1 116.0(5) 2_665 .
N8 N7 C14 107.6(7) . .
N8 N7 Cu4 115.7(6) . .
C14 N7 Cu4 135.9(6) . .
C16 N8 N7 108.2(8) . .
C16 N8 Cu5 135.7(7) . .
N7 N8 Cu5 116.0(6) . .
C17 N9 N10 108.0(7) . .
C17 N9 Cu5 136.1(7) . .
N10 N9 Cu5 115.0(6) . .
C19 N10 N9 108.0(7) . .
C19 N10 Cu6 135.4(6) . .
N9 N10 Cu6 116.6(6) . .
C24 N11 N12 108.0(7) . 2_656
C24 N11 Cu6 136.3(6) . .
N12 N11 Cu6 114.5(5) 2_656 .
C26 N12 N11 106.8(7) . 2_656
C26 N12 Cu4 135.7(6) . .
N11 N12 Cu4 117.2(5) 2_656 .
C32 N13 C40 109.4(7) . .
C32 N13 C36 111.7(7) . .
C40 N13 C36 108.6(7) . .
C32 N13 C28 107.8(7) . .
C40 N13 C28 110.6(7) . .
C36 N13 C28 108.8(7) . .
N1 C1 C2 111.5(8) . .
N1 C1 C7 121.0(8) . .
C2 C1 C7 127.4(8) . .
C1 C2 C3 103.4(8) . .
C1 C2 H2 128.3 . .
C3 C2 H2 128.3 . .
N2 C3 C2 111.2(8) . .
N2 C3 C8 120.4(8) . .
C2 C3 C8 128.3(8) . .
N3 C4 C5 110.7(8) . .
N3 C4 C9 121.5(8) . .
C5 C4 C9 127.7(9) . .
C6 C5 C4 103.0(8) . .
C6 C5 H5 128.5 . .
C4 C5 H5 128.5 . .
N4 C6 C5 111.0(8) . .
N4 C6 C10 121.3(8) . .
C5 C6 C10 127.7(9) . .
F2 C7 F3 107.8(9) . .
F2 C7 F1 106.0(8) . .
F3 C7 F1 106.2(8) . .
F2 C7 C1 113.0(8) . .
F3 C7 C1 110.8(8) . .
F1 C7 C1 112.7(8) . .
F5 C8 F4 108.5(9) . .
F5 C8 F6 106.9(9) . .
F4 C8 F6 106.7(9) . .
F5 C8 C3 112.5(9) . .
F4 C8 C3 110.6(8) . .
F6 C8 C3 111.4(9) . .
F8 C9 F9 105.9(8) . .
F8 C9 F7 106.5(8) . .
F9 C9 F7 107.0(9) . .
F8 C9 C4 113.9(9) . .
F9 C9 C4 110.9(8) . .
F7 C9 C4 112.2(9) . .
F12 C10 F11 106.6(8) . .
F12 C10 F10 107.1(9) . .
F11 C10 F10 106.1(8) . .
F12 C10 C6 113.9(9) . .
F11 C10 C6 111.9(9) . .
F10 C10 C6 110.7(8) . .
N5 C11 C42 111.2(8) . .
N5 C11 C12 121.0(8) . .
C42 C11 C12 127.8(8) . .
F14 C12 F13 107.2(8) . .
F14 C12 F15 107.4(8) . .
F13 C12 F15 106.5(8) . .
F14 C12 C11 110.9(8) . .
F13 C12 C11 111.9(8) . .
F15 C12 C11 112.5(8) . .
N6 C13 C42 110.5(8) . 2_665
N6 C13 C46 121.3(8) . .
C42 C13 C46 128.1(8) 2_665 .
N7 C14 C15 110.1(9) . .
N7 C14 C20 122.0(8) . .
C15 C14 C20 127.9(9) . .
C14 C15 C16 103.9(9) . .
C14 C15 H15 128.1 . .
C16 C15 H15 128.1 . .
N8 C16 C15 110.2(8) . .
N8 C16 C21 121.7(9) . .
C15 C16 C21 128.1(9) . .
N9 C17 C18 110.6(8) . .
N9 C17 C22 122.7(9) . .
C18 C17 C22 126.6(9) . .
C19 C18 C17 102.6(8) . .
C19 C18 H18 128.7 . .
C17 C18 H18 128.7 . .
N10 C19 C18 110.9(8) . .
N10 C19 C23 122.0(8) . .
C18 C19 C23 127.1(9) . .
F18 C20 F16 107.8(8) . .
F18 C20 F17 106.7(8) . .
F16 C20 F17 105.2(8) . .
F18 C20 C14 111.3(8) . .
F16 C20 C14 112.4(9) . .
F17 C20 C14 113.0(9) . .
F19 C21 F20 107.1(10) . .
F19 C21 F21 107.4(10) . .
F20 C21 F21 106.5(9) . .
F19 C21 C16 111.1(9) . .
F20 C21 C16 113.2(9) . .
F21 C21 C16 111.2(9) . .
F24 C22 F23 107.5(9) . .
F24 C22 F22 106.0(9) . .
F23 C22 F22 104.9(9) . .
F24 C22 C17 111.9(9) . .
F23 C22 C17 113.9(9) . .
F22 C22 C17 112.1(10) . .
F25 C23 F26 106.9(8) . .
F25 C23 F27 106.7(7) . .
F26 C23 F27 106.1(8) . .
F25 C23 C19 113.7(8) . .
F26 C23 C19 111.1(8) . .
F27 C23 C19 111.9(8) . .
N11 C24 C43 111.6(8) . .
N11 C24 C25 121.3(8) . .
C43 C24 C25 127.1(9) . .
F31 C25 F33 107.1(9) . .
F31 C25 F32 106.4(8) . .
F33 C25 F32 107.3(9) . .
F31 C25 C24 112.8(9) . .
F33 C25 C24 110.5(8) . .
F32 C25 C24 112.4(9) . .
N12 C26 C43 110.6(8) . 2_656
N12 C26 C27 121.2(8) . .
C43 C26 C27 128.2(9) 2_656 .
F28 C27 F30 108.4(8) . .
F28 C27 F29 107.0(8) . .
F30 C27 F29 106.2(8) . .
F28 C27 C26 111.0(8) . .
F30 C27 C26 112.8(8) . .
F29 C27 C26 111.3(8) . .
C29 C28 N13 114.9(8) . .
C29 C28 H28A 108.5 . .
N13 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
N13 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 C30 111.3(8) . .
C28 C29 H29A 109.4 . .
C30 C29 H29A 109.4 . .
C28 C29 H29B 109.4 . .
C30 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C29 C30 C31 112.9(9) . .
C29 C30 H30A 109.0 . .
C31 C30 H30A 109.0 . .
C29 C30 H30B 109.0 . .
C31 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33A C32 N13 109(2) . .
C33 C32 N13 119.2(10) . .
C33A C32 H32A 122.5 . .
C33 C32 H32A 107.5 . .
N13 C32 H32A 107.5 . .
C33A C32 H32B 102.6 . .
C33 C32 H32B 107.5 . .
N13 C32 H32B 107.5 . .
H32A C32 H32B 107.0 . .
C32 C33 C34 107.3(14) . .
C32 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
C32 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.5 . .
C35 C34 C33 111.8(15) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34A C33A C32 114(4) . .
C34A C33A H33C 108.7 . .
C32 C33A H33C 108.7 . .
C34A C33A H33D 108.7 . .
C32 C33A H33D 108.7 . .
H33C C33A H33D 107.6 . .
C35A C34A C33A 119(5) . .
C35A C34A H34C 107.6 . .
C33A C34A H34C 107.6 . .
C35A C34A H34D 107.6 . .
C33A C34A H34D 107.6 . .
H34C C34A H34D 107.0 . .
C34A C35A H35D 109.5 . .
C34A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C34A C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C37 C36 N13 117.2(8) . .
C37 C36 H36A 108.0 . .
N13 C36 H36A 108.0 . .
C37 C36 H36B 108.0 . .
N13 C36 H36B 108.0 . .
H36A C36 H36B 107.2 . .
C36 C37 C38 111.2(8) . .
C36 C37 H37A 109.4 . .
C38 C37 H37A 109.4 . .
C36 C37 H37B 109.4 . .
C38 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C39 C38 C37 114.7(9) . .
C39 C38 H38A 108.6 . .
C37 C38 H38A 108.6 . .
C39 C38 H38B 108.6 . .
C37 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 N13 116.0(7) . .
C41 C40 H40A 108.3 . .
N13 C40 H40A 108.3 . .
C41 C40 H40B 108.3 . .
N13 C40 H40B 108.3 . .
H40A C40 H40B 107.4 . .
C44 C41 C40 111.6(8) . .
C44 C41 H41A 109.3 . .
C40 C41 H41A 109.3 . .
C44 C41 H41B 109.3 . .
C40 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
C11 C42 C13 103.6(8) . 2_665
C11 C42 H42 128.2 . .
C13 C42 H42 128.2 2_665 .
C24 C43 C26 103.0(8) . 2_656
C24 C43 H43 128.5 . .
C26 C43 H43 128.5 2_656 .
C41 C44 C45 111.6(9) . .
C41 C44 H44A 109.3 . .
C45 C44 H44A 109.3 . .
C41 C44 H44B 109.3 . .
C45 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
F34 C46 F35 107.2(7) . .
F34 C46 F36 106.1(7) . .
F35 C46 F36 106.8(7) . .
F34 C46 C13 112.4(8) . .
F35 C46 C13 110.8(8) . .
F36 C46 C13 113.2(8) . .
C48 C47 H47A 105.9 . .
C48 C47 H47B 112.4 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 110.0 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C47 C48 C49 118(3) . .
C47 C48 H48A 107.7 . .
C49 C48 H48A 107.7 . .
C47 C48 H48B 107.7 . .
C49 C48 H48B 107.7 . .
H48A C48 H48B 107.1 . .
C48 C49 C50 126(3) . .
C48 C49 H49A 105.8 . .
C50 C49 H49A 105.8 . .
C48 C49 H49B 105.8 . .
C50 C49 H49B 105.8 . .
H49A C49 H49B 106.2 . .
C51 C52 H52A 111.0 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 107.9 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C52 C51 C50 128(4) . .
C52 C51 H51A 105.3 . .
C50 C51 H51A 105.3 . .
C52 C51 H51B 105.3 . .
C50 C51 H51B 105.3 . .
H51A C51 H51B 106.0 . .
C54A C53 H53A 112.2 . .
C54 C53 H53A 112.0 . .
C54A C53 H53B 111.0 . .
C54 C53 H53B 111.1 . .
H53A C53 H53B 109.5 . .
C54A C53 H53C 105.2 . .
C54 C53 H53C 105.2 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C56 C55 C54A 146(5) . .
C56 C55 C54 146(5) . .
C56 C55 H55A 100.3 . .
C54A C55 H55A 100.1 . .
C54 C55 H55A 100.3 . .
C56 C55 H55B 100.3 . .
C54A C55 H55B 100.2 . .
C54 C55 H55B 100.3 . .
H55A C55 H55B 104.3 . .
C57 C56 C55 131(6) . .
C57 C56 C57A 46(4) . .
C55 C56 C57A 163(5) . .
C57 C56 H56A 104.5 . .
C55 C56 H56A 104.5 . .
C57A C56 H56A 65.7 . .
C57 C56 H56B 104.5 . .
C55 C56 H56B 104.5 . .
C57A C56 H56B 92.1 . .
H56A C56 H56B 105.7 . .
C55 C54 C53 120(4) . .
C55 C54 C58 105(4) . .
C53 C54 C58 111(4) . .
C55 C54 H54 106.8 . .
C53 C54 H54 106.8 . .
C58 C54 H54 106.8 . .
C56 C57 H57A 111.2 . .
C56 C57 H57B 108.7 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 108.4 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C57 H57F 122.6 . .
H57A C57 H57F 105.4 . .
H57B C57 H57F 98.4 . .
C55 C54A C53 120(4) . .
C55 C54A C58 105(4) . .
C53 C54A C58 111(4) . .
C55 C54A H54A 106.7 . .
C53 C54A H54A 106.7 . .
C58 C54A H54A 106.7 . .
C56 C57A H57C 120.6 . .
C56 C57A H57D 108.6 . .
H57C C57A H57D 109.9 . .
C56 C57A H57E 113.7 . .
H57C C57A H57E 93.6 . .
H57D C57A H57E 109.5 . .
C56 C57A H57F 106.0 . .
H57D C57A H57F 109.5 . .
H57E C57A H57F 109.5 . .
C54 C58 H58A 108.3 . .
C54A C58 H58A 108.2 . .
C54 C58 H58B 110.6 . .
C54A C58 H58B 110.5 . .
H58A C58 H58B 109.5 . .
C54 C58 H58C 109.5 . .
C54A C58 H58C 109.7 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C50 C51 1.44(2) .
C50 C49 1.444(19) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
I2 Cu4 3.0712(11) 2_656
I2 Cu4 3.0712(11) .
I2 Cu5 3.0956(11) 2_656
I2 Cu5 3.0956(11) .
I2 Cu6 3.1075(11) 2_656
I2 Cu6 3.1075(11) .
I1 Cu3 3.0382(11) 2_665
I1 Cu3 3.0382(11) .
I1 Cu1 3.0977(11) .
I1 Cu1 3.0977(11) 2_665
Cu1 O5 1.913(6) .
Cu1 O1 1.923(6) .
Cu1 N1 1.996(7) .
Cu1 N6 1.998(7) .
Cu2 O2 1.912(6) .
Cu2 O1 1.920(6) .
Cu2 N2 1.994(7) .
Cu2 N3 2.000(7) .
Cu3 O2 1.919(6) .
Cu3 O5 1.927(6) 2_665
Cu3 N4 2.009(7) .
Cu3 N5 2.014(7) .
Cu4 O6 1.911(6) .
Cu4 O3 1.934(6) .
Cu4 N12 1.984(7) .
Cu4 N7 1.997(8) .
Cu5 O4 1.918(6) .
Cu5 O3 1.922(6) .
Cu5 N8 1.985(8) .
Cu5 N9 2.012(8) .
Cu6 O4 1.916(6) .
Cu6 O6 1.924(6) 2_656
Cu6 N10 1.991(7) .
Cu6 N11 2.002(7) .
F1 C7 1.345(12) .
F2 C7 1.332(12) .
F3 C7 1.335(11) .
F4 C8 1.329(11) .
F5 C8 1.320(13) .
F6 C8 1.332(13) .
F7 C9 1.346(13) .
F8 C9 1.332(12) .
F9 C9 1.339(11) .
F10 C10 1.341(11) .
F11 C10 1.337(13) .
F12 C10 1.328(13) .
F13 C12 1.339(11) .
F14 C12 1.324(11) .
F15 C12 1.357(12) .
F16 C20 1.340(11) .
F17 C20 1.341(12) .
F18 C20 1.320(11) .
F19 C21 1.325(12) .
F20 C21 1.328(13) .
F21 C21 1.344(14) .
F22 C22 1.359(14) .
F23 C22 1.335(13) .
F24 C22 1.335(12) .
F25 C23 1.332(11) .
F26 C23 1.338(11) .
F27 C23 1.340(11) .
F28 C27 1.330(11) .
F29 C27 1.349(11) .
F30 C27 1.335(12) .
F31 C25 1.328(13) .
F32 C25 1.346(13) .
F33 C25 1.344(12) .
F34 C46 1.340(11) .
F35 C46 1.341(10) .
F36 C46 1.342(11) .
O1 H1 0.5578 .
O2 H2O 0.4947 .
O3 H3 0.8077 .
O4 H4 0.7008 .
O5 Cu3 1.927(6) 2_665
O5 H5O 0.6175 .
O6 Cu6 1.924(6) 2_656
O6 H6 0.7357 .
N1 C1 1.338(11) .
N1 N2 1.363(10) .
N2 C3 1.343(11) .
N3 C4 1.337(12) .
N3 N4 1.358(10) .
N4 C6 1.341(12) .
N5 N6 1.347(10) 2_665
N5 C11 1.350(11) .
N6 C13 1.340(11) .
N6 N5 1.347(10) 2_665
N7 N8 1.351(11) .
N7 C14 1.362(12) .
N8 C16 1.346(12) .
N9 C17 1.333(12) .
N9 N10 1.341(10) .
N10 C19 1.334(12) .
N11 C24 1.327(12) .
N11 N12 1.352(10) 2_656
N12 C26 1.339(12) .
N12 N11 1.352(10) 2_656
N13 C32 1.517(12) .
N13 C40 1.517(11) .
N13 C36 1.520(12) .
N13 C28 1.531(12) .
C1 C2 1.363(13) .
C1 C7 1.493(13) .
C2 C3 1.372(13) .
C2 H2 0.9300 .
C3 C8 1.501(14) .
C4 C5 1.389(13) .
C4 C9 1.471(13) .
C5 C6 1.384(13) .
C5 H5 0.9300 .
C6 C10 1.481(13) .
C11 C42 1.357(13) .
C11 C12 1.490(13) .
C13 C42 1.378(12) 2_665
C13 C46 1.489(13) .
C14 C15 1.381(14) .
C14 C20 1.466(14) .
C15 C16 1.391(14) .
C15 H15 0.9300 .
C16 C21 1.487(14) .
C17 C18 1.389(14) .
C17 C22 1.468(14) .
C18 C19 1.382(13) .
C18 H18 0.9300 .
C19 C23 1.490(13) .
C24 C43 1.356(14) .
C24 C25 1.494(14) .
C26 C43 1.392(14) 2_656
C26 C27 1.495(13) .
C28 C29 1.500(14) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.505(14) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.515(14) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33A 1.51(3) .
C32 C33 1.514(16) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.515(18) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.486(19) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C33A C34A 1.50(3) .
C33A H33C 0.9700 .
C33A H33D 0.9700 .
C34A C35A 1.49(3) .
C34A H34C 0.9700 .
C34A H34D 0.9700 .
C35A H35D 0.9600 .
C35A H35E 0.9600 .
C35A H35F 0.9600 .
C36 C37 1.501(13) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.531(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.492(15) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.516(13) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C44 1.504(14) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C13 1.378(12) 2_665
C42 H42 0.9300 .
C43 C26 1.392(14) 2_656
C43 H43 0.9300 .
C44 C45 1.510(16) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C47 C48 1.433(19) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.434(19) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C52 C51 1.44(2) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C53 C54A 1.49(3) .
C53 C54 1.49(3) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C55 C56 1.49(3) .
C55 C54A 1.49(3) .
C55 C54 1.49(3) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.49(4) .
C56 C57A 1.49(4) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C54 C58 1.51(3) .
C54 H54 0.9800 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C57 H57F 0.7333 .
C54A C58 1.52(3) .
C54A H54A 0.9800 .
C57A H57C 0.7899 .
C57A H57D 0.9600 .
C57A H57E 0.9600 .
C57A H57F 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
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_4
Cu3 I1 Cu1 O5 -29.24(18) 2_665 .
Cu3 I1 Cu1 O5 150.76(18) . .
Cu3 I1 Cu1 O1 149.91(18) 2_665 .
Cu3 I1 Cu1 O1 -30.09(18) . .
Cu3 I1 Cu1 N1 -126.3(2) 2_665 .
Cu3 I1 Cu1 N1 53.7(2) . .
Cu3 I1 Cu1 N6 53.7(2) 2_665 .
Cu3 I1 Cu1 N6 -126.3(2) . .
Cu1 I1 Cu3 O2 152.05(19) 2_665 .
Cu1 I1 Cu3 O5 151.09(18) . 2_665
Cu1 I1 Cu3 O5 -28.91(18) 2_665 2_665
Cu1 I1 Cu3 N4 54.7(2) . .
Cu1 I1 Cu3 N4 -125.3(2) 2_665 .
Cu1 I1 Cu3 N5 -125.4(2) . .
Cu1 I1 Cu3 N5 54.6(2) 2_665 .
Cu5 I2 Cu4 O6 27.28(19) 2_656 .
Cu5 I2 Cu4 O6 -152.72(19) . .
Cu6 I2 Cu4 O6 29.44(18) 2_656 .
Cu6 I2 Cu4 O6 -150.56(18) . .
Cu5 I2 Cu4 O3 -149.91(19) 2_656 .
Cu5 I2 Cu4 O3 30.09(19) . .
Cu6 I2 Cu4 O3 -147.74(19) 2_656 .
Cu6 I2 Cu4 O3 32.26(19) . .
Cu5 I2 Cu4 N12 -55.7(2) 2_656 .
Cu5 I2 Cu4 N12 124.3(2) . .
Cu6 I2 Cu4 N12 -53.5(2) 2_656 .
Cu6 I2 Cu4 N12 126.5(2) . .
Cu5 I2 Cu4 N7 125.7(2) 2_656 .
Cu5 I2 Cu4 N7 -54.3(2) . .
Cu6 I2 Cu4 N7 127.9(2) 2_656 .
Cu6 I2 Cu4 N7 -52.1(2) . .
Cu4 I2 Cu5 O4 -31.31(19) 2_656 .
Cu4 I2 Cu5 O4 148.69(19) . .
Cu6 I2 Cu5 O4 150.86(19) 2_656 .
Cu6 I2 Cu5 O4 -29.14(19) . .
Cu4 I2 Cu5 O3 149.66(19) 2_656 .
Cu4 I2 Cu5 O3 -30.34(19) . .
Cu6 I2 Cu5 O3 -28.16(19) 2_656 .
Cu6 I2 Cu5 O3 151.84(19) . .
Cu4 I2 Cu5 N8 -127.1(2) 2_656 .
Cu4 I2 Cu5 N8 52.9(2) . .
Cu6 I2 Cu5 N8 55.1(2) 2_656 .
Cu6 I2 Cu5 N8 -124.9(2) . .
Cu4 I2 Cu5 N9 52.5(2) 2_656 .
Cu4 I2 Cu5 N9 -127.5(2) . .
Cu6 I2 Cu5 N9 -125.3(2) 2_656 .
Cu6 I2 Cu5 N9 54.7(2) . .
Cu4 I2 Cu6 O4 -152.98(19) 2_656 .
Cu4 I2 Cu6 O4 27.02(19) . .
Cu5 I2 Cu6 O4 -150.80(18) 2_656 .
Cu5 I2 Cu6 O4 29.20(19) . .
Cu4 I2 Cu6 O6 29.30(18) 2_656 2_656
Cu4 I2 Cu6 O6 -150.70(18) . 2_656
Cu5 I2 Cu6 O6 31.47(19) 2_656 2_656
Cu5 I2 Cu6 O6 -148.53(19) . 2_656
Cu4 I2 Cu6 N10 124.7(2) 2_656 .
Cu4 I2 Cu6 N10 -55.3(2) . .
Cu5 I2 Cu6 N10 126.8(2) 2_656 .
Cu5 I2 Cu6 N10 -53.2(2) . .
Cu4 I2 Cu6 N11 -55.3(2) 2_656 .
Cu4 I2 Cu6 N11 124.7(2) . .
Cu5 I2 Cu6 N11 -53.2(2) 2_656 .
Cu5 I2 Cu6 N11 126.8(2) . .
O2 Cu2 O1 Cu1 -45.8(11) . .
N2 Cu2 O1 Cu1 53.9(3) . .
N3 Cu2 O1 Cu1 -141.4(3) . .
O5 Cu1 O1 Cu2 50.5(13) . .
N1 Cu1 O1 Cu2 -52.9(3) . .
N6 Cu1 O1 Cu2 143.3(3) . .
I1 Cu1 O1 Cu2 46.6(2) . .
O1 Cu2 O2 Cu3 -44.1(11) . .
N2 Cu2 O2 Cu3 -141.9(3) . .
N3 Cu2 O2 Cu3 53.3(3) . .
O5 Cu3 O2 Cu2 41.2(15) 2_665 .
N4 Cu3 O2 Cu2 -53.0(3) . .
N5 Cu3 O2 Cu2 142.4(3) . .
I1 Cu3 O2 Cu2 46.3(2) . .
O4 Cu5 O3 Cu4 42.3(13) . .
N8 Cu5 O3 Cu4 -53.0(3) . .
N9 Cu5 O3 Cu4 142.8(3) . .
I2 Cu5 O3 Cu4 46.6(2) . .
O6 Cu4 O3 Cu5 -59.6(13) . .
N12 Cu4 O3 Cu5 -144.7(3) . .
N7 Cu4 O3 Cu5 50.8(3) . .
I2 Cu4 O3 Cu5 -47.1(2) . .
O6 Cu6 O4 Cu5 -35.7(13) 2_656 .
N10 Cu6 O4 Cu5 54.2(3) . .
N11 Cu6 O4 Cu5 -140.6(3) . .
I2 Cu6 O4 Cu5 -45.4(2) . .
O3 Cu5 O4 Cu6 49.9(13) . .
N8 Cu5 O4 Cu6 143.8(3) . .
N9 Cu5 O4 Cu6 -52.1(3) . .
I2 Cu5 O4 Cu6 45.6(2) . .
O1 Cu1 O5 Cu3 41.2(13) . 2_665
N1 Cu1 O5 Cu3 143.1(3) . 2_665
N6 Cu1 O5 Cu3 -53.1(3) . 2_665
I1 Cu1 O5 Cu3 45.0(2) . 2_665
O3 Cu4 O6 Cu6 -33.7(13) . 2_656
N12 Cu4 O6 Cu6 52.6(3) . 2_656
N7 Cu4 O6 Cu6 -142.6(3) . 2_656
I2 Cu4 O6 Cu6 -46.2(2) . 2_656
O5 Cu1 N1 C1 56.2(9) . .
O1 Cu1 N1 C1 -136.3(9) . .
N6 Cu1 N1 C1 -40.6(16) . .
I1 Cu1 N1 C1 139.6(8) . .
O5 Cu1 N1 N2 -137.7(6) . .
O1 Cu1 N1 N2 29.8(6) . .
N6 Cu1 N1 N2 125.5(10) . .
I1 Cu1 N1 N2 -54.3(6) . .
C1 N1 N2 C3 -0.1(9) . .
Cu1 N1 N2 C3 -170.1(6) . .
C1 N1 N2 Cu2 173.1(6) . .
Cu1 N1 N2 Cu2 3.0(7) . .
O2 Cu2 N2 C3 -58.8(9) . .
O1 Cu2 N2 C3 136.1(9) . .
N3 Cu2 N2 C3 39.8(17) . .
O2 Cu2 N2 N1 130.9(6) . .
O1 Cu2 N2 N1 -34.3(6) . .
N3 Cu2 N2 N1 -130.5(10) . .
O2 Cu2 N3 C4 140.2(9) . .
O1 Cu2 N3 C4 -54.7(9) . .
N2 Cu2 N3 C4 39.8(17) . .
O2 Cu2 N3 N4 -31.3(6) . .
O1 Cu2 N3 N4 133.8(6) . .
N2 Cu2 N3 N4 -131.7(10) . .
C4 N3 N4 C6 -0.4(10) . .
Cu2 N3 N4 C6 173.4(6) . .
C4 N3 N4 Cu3 -174.1(6) . .
Cu2 N3 N4 Cu3 -0.3(8) . .
O2 Cu3 N4 C6 -139.8(9) . .
O5 Cu3 N4 C6 51.3(9) 2_665 .
N5 Cu3 N4 C6 -43.5(17) . .
I1 Cu3 N4 C6 136.0(9) . .
O2 Cu3 N4 N3 31.5(6) . .
O5 Cu3 N4 N3 -137.4(6) 2_665 .
N5 Cu3 N4 N3 127.8(10) . .
I1 Cu3 N4 N3 -52.7(6) . .
O2 Cu3 N5 N6 -141.2(6) . 2_665
O5 Cu3 N5 N6 28.0(6) 2_665 2_665
N4 Cu3 N5 N6 124.5(10) . 2_665
I1 Cu3 N5 N6 -55.0(5) . 2_665
O2 Cu3 N5 C11 49.7(9) . .
O5 Cu3 N5 C11 -141.1(9) 2_665 .
N4 Cu3 N5 C11 -44.6(16) . .
I1 Cu3 N5 C11 135.9(8) . .
O5 Cu1 N6 C13 -140.7(9) . .
O1 Cu1 N6 C13 52.0(9) . .
N1 Cu1 N6 C13 -42.0(16) . .
I1 Cu1 N6 C13 137.9(8) . .
O5 Cu1 N6 N5 34.3(6) . 2_665
O1 Cu1 N6 N5 -132.9(6) . 2_665
N1 Cu1 N6 N5 133.0(10) . 2_665
I1 Cu1 N6 N5 -47.1(6) . 2_665
O6 Cu4 N7 N8 140.6(6) . .
O3 Cu4 N7 N8 -27.1(6) . .
N12 Cu4 N7 N8 -119.1(11) . .
I2 Cu4 N7 N8 55.5(6) . .
O6 Cu4 N7 C14 -51.3(9) . .
O3 Cu4 N7 C14 141.0(9) . .
N12 Cu4 N7 C14 49.0(16) . .
I2 Cu4 N7 C14 -136.4(9) . .
C14 N7 N8 C16 -0.1(10) . .
Cu4 N7 N8 C16 171.2(6) . .
C14 N7 N8 Cu5 -177.3(6) . .
Cu4 N7 N8 Cu5 -5.9(8) . .
O4 Cu5 N8 C16 52.9(10) . .
O3 Cu5 N8 C16 -140.2(10) . .
N9 Cu5 N8 C16 -40.7(17) . .
I2 Cu5 N8 C16 137.9(9) . .
O4 Cu5 N8 N7 -131.0(6) . .
O3 Cu5 N8 N7 35.9(6) . .
N9 Cu5 N8 N7 135.4(10) . .
I2 Cu5 N8 N7 -46.0(6) . .
O4 Cu5 N9 C17 -140.2(9) . .
O3 Cu5 N9 C17 52.7(9) . .
N8 Cu5 N9 C17 -44.9(17) . .
I2 Cu5 N9 C17 136.4(9) . .
O4 Cu5 N9 N10 27.4(6) . .
O3 Cu5 N9 N10 -139.7(6) . .
N8 Cu5 N9 N10 122.6(11) . .
I2 Cu5 N9 N10 -56.0(6) . .
C17 N9 N10 C19 0.4(10) . .
Cu5 N9 N10 C19 -170.6(6) . .
C17 N9 N10 Cu6 177.2(6) . .
Cu5 N9 N10 Cu6 6.2(8) . .
O4 Cu6 N10 C19 139.2(9) . .
O6 Cu6 N10 C19 -54.4(9) 2_656 .
N11 Cu6 N10 C19 41.9(17) . .
I2 Cu6 N10 C19 -138.1(9) . .
O4 Cu6 N10 N9 -36.4(6) . .
O6 Cu6 N10 N9 130.0(6) 2_656 .
N11 Cu6 N10 N9 -133.6(11) . .
I2 Cu6 N10 N9 46.3(6) . .
O4 Cu6 N11 C24 -54.1(10) . .
O6 Cu6 N11 C24 139.1(9) 2_656 .
N10 Cu6 N11 C24 41.3(17) . .
I2 Cu6 N11 C24 -138.7(9) . .
O4 Cu6 N11 N12 140.0(6) . 2_656
O6 Cu6 N11 N12 -26.8(6) 2_656 2_656
N10 Cu6 N11 N12 -124.6(11) . 2_656
I2 Cu6 N11 N12 55.4(6) . 2_656
O6 Cu4 N12 C26 137.8(9) . .
O3 Cu4 N12 C26 -55.2(9) . .
N7 Cu4 N12 C26 35.4(17) . .
I2 Cu4 N12 C26 -139.2(9) . .
O6 Cu4 N12 N11 -35.5(6) . 2_656
O3 Cu4 N12 N11 131.5(6) . 2_656
N7 Cu4 N12 N11 -137.9(10) . 2_656
I2 Cu4 N12 N11 47.5(6) . 2_656
N2 N1 C1 C2 -0.1(10) . .
Cu1 N1 C1 C2 166.8(7) . .
N2 N1 C1 C7 -177.5(8) . .
Cu1 N1 C1 C7 -10.6(14) . .
N1 C1 C2 C3 0.2(10) . .
C7 C1 C2 C3 177.4(9) . .
N1 N2 C3 C2 0.2(10) . .
Cu2 N2 C3 C2 -170.7(7) . .
N1 N2 C3 C8 177.9(8) . .
Cu2 N2 C3 C8 7.0(14) . .
C1 C2 C3 N2 -0.2(11) . .
C1 C2 C3 C8 -177.7(10) . .
N4 N3 C4 C5 -0.1(11) . .
Cu2 N3 C4 C5 -172.0(7) . .
N4 N3 C4 C9 177.5(9) . .
Cu2 N3 C4 C9 5.6(15) . .
N3 C4 C5 C6 0.6(11) . .
C9 C4 C5 C6 -176.8(10) . .
N3 N4 C6 C5 0.8(11) . .
Cu3 N4 C6 C5 172.7(7) . .
N3 N4 C6 C10 -179.7(9) . .
Cu3 N4 C6 C10 -7.8(15) . .
C4 C5 C6 N4 -0.8(11) . .
C4 C5 C6 C10 179.7(10) . .
N1 C1 C7 F2 43.3(12) . .
C2 C1 C7 F2 -133.8(10) . .
N1 C1 C7 F3 164.3(9) . .
C2 C1 C7 F3 -12.7(15) . .
N1 C1 C7 F1 -76.9(11) . .
C2 C1 C7 F1 106.1(11) . .
N2 C3 C8 F5 -41.3(13) . .
C2 C3 C8 F5 136.1(10) . .
N2 C3 C8 F4 -162.8(9) . .
C2 C3 C8 F4 14.6(16) . .
N2 C3 C8 F6 78.7(12) . .
C2 C3 C8 F6 -103.9(11) . .
N3 C4 C9 F8 78.3(12) . .
C5 C4 C9 F8 -104.6(12) . .
N3 C4 C9 F9 -162.4(9) . .
C5 C4 C9 F9 14.7(16) . .
N3 C4 C9 F7 -42.8(13) . .
C5 C4 C9 F7 134.3(10) . .
N4 C6 C10 F12 -80.1(12) . .
C5 C6 C10 F12 99.3(12) . .
N4 C6 C10 F11 40.9(13) . .
C5 C6 C10 F11 -139.7(10) . .
N4 C6 C10 F10 159.0(9) . .
C5 C6 C10 F10 -21.6(15) . .
N6 N5 C11 C42 -0.1(10) 2_665 .
Cu3 N5 C11 C42 169.6(7) . .
N6 N5 C11 C12 177.4(8) 2_665 .
Cu3 N5 C11 C12 -12.9(14) . .
N5 C11 C12 F14 170.7(8) . .
C42 C11 C12 F14 -12.2(14) . .
N5 C11 C12 F13 -69.6(11) . .
C42 C11 C12 F13 107.5(11) . .
N5 C11 C12 F15 50.3(12) . .
C42 C11 C12 F15 -132.6(10) . .
N5 N6 C13 C42 -0.1(10) 2_665 2_665
Cu1 N6 C13 C42 175.2(6) . 2_665
N5 N6 C13 C46 177.4(8) 2_665 .
Cu1 N6 C13 C46 -7.3(14) . .
N8 N7 C14 C15 -0.8(11) . .
Cu4 N7 C14 C15 -169.6(7) . .
N8 N7 C14 C20 179.7(9) . .
Cu4 N7 C14 C20 10.9(15) . .
N7 C14 C15 C16 1.4(12) . .
C20 C14 C15 C16 -179.1(10) . .
N7 N8 C16 C15 1.1(11) . .
Cu5 N8 C16 C15 177.4(7) . .
N7 N8 C16 C21 -177.0(9) . .
Cu5 N8 C16 C21 -0.7(16) . .
C14 C15 C16 N8 -1.5(12) . .
C14 C15 C16 C21 176.3(11) . .
N10 N9 C17 C18 0.1(11) . .
Cu5 N9 C17 C18 168.2(7) . .
N10 N9 C17 C22 179.2(9) . .
Cu5 N9 C17 C22 -12.7(16) . .
N9 C17 C18 C19 -0.5(11) . .
C22 C17 C18 C19 -179.6(10) . .
N9 N10 C19 C18 -0.8(11) . .
Cu6 N10 C19 C18 -176.6(7) . .
N9 N10 C19 C23 176.1(8) . .
Cu6 N10 C19 C23 0.3(14) . .
C17 C18 C19 N10 0.8(11) . .
C17 C18 C19 C23 -175.9(10) . .
N7 C14 C20 F18 -164.7(9) . .
C15 C14 C20 F18 15.9(16) . .
N7 C14 C20 F16 -43.6(13) . .
C15 C14 C20 F16 137.0(11) . .
N7 C14 C20 F17 75.2(12) . .
C15 C14 C20 F17 -104.2(12) . .
N8 C16 C21 F19 156.4(10) . .
C15 C16 C21 F19 -21.2(17) . .
N8 C16 C21 F20 -83.0(13) . .
C15 C16 C21 F20 99.4(13) . .
N8 C16 C21 F21 36.9(14) . .
C15 C16 C21 F21 -140.8(11) . .
N9 C17 C22 F24 161.4(10) . .
C18 C17 C22 F24 -19.6(17) . .
N9 C17 C22 F23 -76.3(14) . .
C18 C17 C22 F23 102.6(12) . .
N9 C17 C22 F22 42.5(14) . .
C18 C17 C22 F22 -138.5(10) . .
N10 C19 C23 F25 83.8(11) . .
C18 C19 C23 F25 -99.8(12) . .
N10 C19 C23 F26 -155.5(8) . .
C18 C19 C23 F26 20.8(14) . .
N10 C19 C23 F27 -37.2(13) . .
C18 C19 C23 F27 139.2(10) . .
N12 N11 C24 C43 0.4(11) 2_656 .
Cu6 N11 C24 C43 -166.1(7) . .
N12 N11 C24 C25 -180.0(9) 2_656 .
Cu6 N11 C24 C25 13.5(15) . .
N11 C24 C25 F31 70.0(13) . .
C43 C24 C25 F31 -110.4(12) . .
N11 C24 C25 F33 -170.1(9) . .
C43 C24 C25 F33 9.4(16) . .
N11 C24 C25 F32 -50.3(13) . .
C43 C24 C25 F32 129.2(11) . .
N11 N12 C26 C43 -0.5(11) 2_656 2_656
Cu4 N12 C26 C43 -174.2(7) . 2_656
N11 N12 C26 C27 179.1(8) 2_656 .
Cu4 N12 C26 C27 5.3(15) . .
N12 C26 C27 F28 -155.5(9) . .
C43 C26 C27 F28 23.9(15) 2_656 .
N12 C26 C27 F30 -33.7(13) . .
C43 C26 C27 F30 145.8(10) 2_656 .
N12 C26 C27 F29 85.4(11) . .
C43 C26 C27 F29 -95.1(12) 2_656 .
C32 N13 C28 C29 61.5(10) . .
C40 N13 C28 C29 -58.0(10) . .
C36 N13 C28 C29 -177.1(8) . .
N13 C28 C29 C30 171.2(8) . .
C28 C29 C30 C31 -177.0(9) . .
C40 N13 C32 C33A -71(4) . .
C36 N13 C32 C33A 49(4) . .
C28 N13 C32 C33A 169(4) . .
C40 N13 C32 C33 -58.9(14) . .
C36 N13 C32 C33 61.3(14) . .
C28 N13 C32 C33 -179.2(12) . .
C33A C32 C33 C34 -127(15) . .
N13 C32 C33 C34 -176.8(12) . .
C32 C33 C34 C35 -171.2(16) . .
C33 C32 C33A C34A 54(10) . .
N13 C32 C33A C34A -171(5) . .
C32 C33A C34A C35A -50(9) . .
C32 N13 C36 C37 50.4(11) . .
C40 N13 C36 C37 171.1(8) . .
C28 N13 C36 C37 -68.5(10) . .
N13 C36 C37 C38 174.4(8) . .
C36 C37 C38 C39 67.0(13) . .
C32 N13 C40 C41 -166.2(8) . .
C36 N13 C40 C41 71.6(10) . .
C28 N13 C40 C41 -47.7(10) . .
N13 C40 C41 C44 -172.6(8) . .
N5 C11 C42 C13 0.2(10) . 2_665
C12 C11 C42 C13 -177.1(9) . 2_665
N11 C24 C43 C26 -0.1(11) . 2_656
C25 C24 C43 C26 -179.7(10) . 2_656
C40 C41 C44 C45 -175.5(10) . .
N6 C13 C46 F34 39.3(12) . .
C42 C13 C46 F34 -143.5(9) 2_665 .
N6 C13 C46 F35 159.3(8) . .
C42 C13 C46 F35 -23.6(13) 2_665 .
N6 C13 C46 F36 -80.8(10) . .
C42 C13 C46 F36 96.3(11) 2_665 .
C47 C48 C49 C50 175(4) . .
C51 C50 C49 C48 -167(4) . .
C49 C50 C51 C52 -168(4) . .
C54A C55 C56 C57 -49(13) . .
C54 C55 C56 C57 -49(13) . .
C54A C55 C56 C57A 22(25) . .
C54 C55 C56 C57A 23(25) . .
C56 C55 C54 C53 174(7) . .
C54A C55 C54 C53 -25(100) . .
C56 C55 C54 C58 48(12) . .
C54A C55 C54 C58 -151(100) . .
C54A C53 C54 C55 25(100) . .
C54A C53 C54 C58 148(100) . .
C56 C55 C54A C53 174(7) . .
C54 C55 C54A C53 155(100) . .
C56 C55 C54A C58 48(11) . .
C54 C55 C54A C58 29(100) . .
C54 C53 C54A C55 -155(100) . .
C54 C53 C54A C58 -32(100) . .
C55 C54 C58 C54A 60(100) . .
C53 C54 C58 C54A -71(100) . .
C55 C54A C58 C54 -120(100) . .
C53 C54A C58 C54 109(100) . .
