#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108637.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_4108637
loop_
_publ_author_name
'Ian S. Tidmarsh'
'Thomas B. Faust'
'Harry Adams'
'Lindsay P. Harding'
'Luca Russo'
'William Clegg'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 Octanuclear Cubic Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15167
_journal_page_last               15175
_journal_paper_doi               10.1021/ja805605y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C394 H318 B16 Cu8 F64 N82 O20'
_chemical_formula_weight         8418.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.280(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   44.45(2)
_cell_length_b                   30.288(15)
_cell_length_c                   31.745(16)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      2.58
_cell_volume                     35314(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6926
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            89453
_diffrn_reflns_theta_full        21.38
_diffrn_reflns_theta_max         21.38
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_description       block
_exptl_crystal_F_000             8608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         21927
_refine_ls_number_restraints     848
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1931P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2931
_refine_ls_wR_factor_ref         0.3137
_reflns_number_gt                9221
_reflns_number_total             21927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805605y_si_002_4.cif
_cod_data_source_block           ssg0441s
_cod_original_cell_volume        35314(30)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4108637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.30184(2) 0.21881(2) 0.38782(3) 0.1015(3) Uani 1 1 d .
Cu2 Cu 0.53530(3) 0.20675(3) 0.86396(3) 0.1268(4) Uani 1 1 d .
N111 N 0.27531(13) 0.27627(14) 0.3793(3) 0.142(2) Uani 1 1 d G
C112 C 0.26932(16) 0.29007(19) 0.4157(2) 0.146(3) Uani 1 1 d GU
C113 C 0.25019(17) 0.3288(2) 0.4084(3) 0.176(3) Uani 1 1 d GU
H113 H 0.2461 0.3383 0.4333 0.212 Uiso 1 1 calc R
C114 C 0.23706(16) 0.35379(16) 0.3646(3) 0.211(5) Uani 1 1 d GU
H114 H 0.2240 0.3803 0.3595 0.253 Uiso 1 1 calc R
C115 C 0.24305(17) 0.3400(2) 0.3281(3) 0.203(4) Uani 1 1 d GU
H115 H 0.2341 0.3570 0.2982 0.243 Uiso 1 1 calc R
C116 C 0.26218(16) 0.3012(2) 0.3355(2) 0.174(4) Uani 1 1 d GU
H116 H 0.2663 0.2918 0.3106 0.209 Uiso 1 1 calc R
N121 N 0.31423(17) 0.2081(2) 0.5076(3) 0.121(2) Uani 1 1 d U
N122 N 0.30160(16) 0.2260(2) 0.4606(3) 0.1152(19) Uani 1 1 d U
C123 C 0.2860(2) 0.2628(3) 0.4576(4) 0.131(3) Uani 1 1 d U
C124 C 0.2881(2) 0.2677(3) 0.5053(4) 0.143(3) Uani 1 1 d U
H124 H 0.2788 0.2915 0.5141 0.172 Uiso 1 1 calc R
C125 C 0.3047(3) 0.2344(3) 0.5321(4) 0.144(3) Uani 1 1 d U
H125 H 0.3097 0.2288 0.5649 0.173 Uiso 1 1 calc R
C126 C 0.3360(2) 0.1667(2) 0.5256(3) 0.111(2) Uani 1 1 d U
H12A H 0.3197 0.1412 0.5180 0.133 Uiso 1 1 calc R
H12B H 0.3481 0.1623 0.5076 0.133 Uiso 1 1 calc R
C131 C 0.3328(2) 0.1108(3) 0.5992(3) 0.128(2) Uani 1 1 d U
H131 H 0.3142 0.1072 0.5640 0.154 Uiso 1 1 calc R
C132 C 0.3317(3) 0.0866(3) 0.6330(4) 0.148(3) Uani 1 1 d U
H132 H 0.3117 0.0672 0.6214 0.178 Uiso 1 1 calc R
C133 C 0.3590(3) 0.0885(3) 0.6849(4) 0.155(3) Uani 1 1 d U
H133 H 0.3579 0.0693 0.7077 0.186 Uiso 1 1 calc R
C134 C 0.3870(2) 0.1173(3) 0.7033(3) 0.142(3) Uani 1 1 d U
H134 H 0.4047 0.1190 0.7390 0.170 Uiso 1 1 calc R
C135 C 0.3904(2) 0.1453(3) 0.6699(3) 0.120(2) Uani 1 1 d U
C136 C 0.3614(2) 0.1427(3) 0.6142(3) 0.118(2) Uani 1 1 d U
C141 C 0.4498(2) 0.2317(3) 0.6670(3) 0.122(2) Uani 1 1 d U
H141 H 0.4692 0.2331 0.7021 0.146 Uiso 1 1 calc R
C142 C 0.4513(2) 0.2570(3) 0.6352(3) 0.123(2) Uani 1 1 d U
H142 H 0.4711 0.2768 0.6472 0.147 Uiso 1 1 calc R
C143 C 0.4233(2) 0.2551(3) 0.5823(3) 0.128(2) Uani 1 1 d U
H143 H 0.4237 0.2745 0.5591 0.154 Uiso 1 1 calc R
C144 C 0.3970(2) 0.2264(3) 0.5659(3) 0.119(2) Uani 1 1 d U
H144 H 0.3794 0.2236 0.5302 0.143 Uiso 1 1 calc R
C145 C 0.3939(2) 0.1989(3) 0.6005(3) 0.113(2) Uani 1 1 d U
C146 C 0.4201(2) 0.2015(2) 0.6516(3) 0.113(2) Uani 1 1 d U
C151 C 0.3633(2) 0.1696(2) 0.5805(3) 0.111(2) Uani 1 1 d U
C152 C 0.4179(2) 0.1754(2) 0.6864(3) 0.1084(19) Uani 1 1 d U
N161 N 0.57810(17) 0.17050(18) 0.8802(3) 0.150(2) Uani 1 1 d G
C162 C 0.57169(15) 0.1394(2) 0.8438(2) 0.125(2) Uani 1 1 d GU
C163 C 0.6002(2) 0.11366(19) 0.8511(3) 0.159(3) Uani 1 1 d GU
H163 H 0.5958 0.0924 0.8263 0.191 Uiso 1 1 calc R
C164 C 0.63503(18) 0.1190(2) 0.8948(3) 0.176(3) Uani 1 1 d GU
H164 H 0.6545 0.1014 0.8998 0.212 Uiso 1 1 calc R
C165 C 0.64145(15) 0.1501(3) 0.9312(2) 0.178(3) Uani 1 1 d GU
H165 H 0.6653 0.1538 0.9611 0.214 Uiso 1 1 calc R
C166 C 0.6130(2) 0.1758(2) 0.9239(2) 0.190(4) Uani 1 1 d GU
H166 H 0.6174 0.1971 0.9488 0.228 Uiso 1 1 calc R
N171 N 0.4797(2) 0.1574(2) 0.7571(3) 0.1147(18) Uani 1 1 d U
N172 N 0.5124(2) 0.1682(2) 0.8000(2) 0.1088(17) Uani 1 1 d U
C173 C 0.5360(3) 0.1387(3) 0.8037(3) 0.133(3) Uani 1 1 d U
C174 C 0.5161(3) 0.1102(3) 0.7583(3) 0.146(3) Uani 1 1 d U
H174 H 0.5262 0.0877 0.7489 0.175 Uiso 1 1 calc R
C175 C 0.4810(3) 0.1221(3) 0.7327(4) 0.149(3) Uani 1 1 d U
H175 H 0.4610 0.1083 0.7032 0.179 Uiso 1 1 calc R
C176 C 0.4466(2) 0.1826(3) 0.7420(3) 0.122(2) Uani 1 1 d U
H17A H 0.4525 0.2144 0.7485 0.147 Uiso 1 1 calc R
H17B H 0.4374 0.1727 0.7625 0.147 Uiso 1 1 calc R
N211 N 0.25487(16) 0.18708(17) 0.3413(3) 0.1162(19) Uani 1 1 d .
C212 C 0.2438(2) 0.1750(3) 0.2920(4) 0.118(2) Uani 1 1 d U
C213 C 0.2137(2) 0.1517(3) 0.2644(3) 0.133(2) Uani 1 1 d U
H213 H 0.2054 0.1450 0.2303 0.160 Uiso 1 1 calc R
C214 C 0.1925(2) 0.1359(3) 0.2827(4) 0.145(3) Uani 1 1 d U
H214 H 0.1717 0.1177 0.2625 0.174 Uiso 1 1 calc R
C215 C 0.2037(2) 0.1483(3) 0.3292(4) 0.130(2) Uani 1 1 d U
H215 H 0.1901 0.1399 0.3426 0.157 Uiso 1 1 calc R
C216 C 0.2343(2) 0.1730(2) 0.3581(3) 0.111(2) Uani 1 1 d U
H216 H 0.2416 0.1808 0.3916 0.134 Uiso 1 1 calc R
N221 N 0.30992(18) 0.2258(2) 0.2812(3) 0.1146(17) Uani 1 1 d U
N222 N 0.29445(18) 0.21855(19) 0.3064(2) 0.1058(16) Uani 1 1 d U
C223 C 0.2677(2) 0.1904(3) 0.2781(4) 0.121(2) Uani 1 1 d U
C224 C 0.2648(3) 0.1786(3) 0.2329(4) 0.157(3) Uani 1 1 d U
H224 H 0.2473 0.1604 0.2055 0.188 Uiso 1 1 calc R
C225 C 0.2944(3) 0.2009(4) 0.2393(4) 0.174(4) Uani 1 1 d U
H225 H 0.3024 0.1988 0.2173 0.208 Uiso 1 1 calc R
C226 C 0.3406(2) 0.2565(3) 0.3020(3) 0.134(2) Uani 1 1 d U
H22A H 0.3596 0.2482 0.3377 0.161 Uiso 1 1 calc R
H22B H 0.3322 0.2867 0.3022 0.161 Uiso 1 1 calc R
C231 C 0.32277(18) 0.3240(3) 0.2278(3) 0.174(3) Uani 1 1 d GU
H231 H 0.3114 0.3230 0.2456 0.208 Uiso 1 1 calc R
C232 C 0.31582(18) 0.3589(2) 0.1951(3) 0.188(4) Uani 1 1 d GU
H232 H 0.2997 0.3818 0.1906 0.225 Uiso 1 1 calc R
C233 C 0.3325(2) 0.3604(2) 0.1690(2) 0.191(4) Uani 1 1 d GU
H233 H 0.3278 0.3843 0.1467 0.229 Uiso 1 1 calc R
C234 C 0.35615(19) 0.3269(2) 0.1756(2) 0.167(3) Uani 1 1 d GU
H234 H 0.3676 0.3278 0.1577 0.201 Uiso 1 1 calc R
C235 C 0.36311(16) 0.29189(19) 0.2082(2) 0.147(3) Uani 1 1 d GU
C236 C 0.34642(18) 0.2904(2) 0.2344(2) 0.144(3) Uani 1 1 d GU
C241 C 0.42326(16) 0.1926(2) 0.2598(2) 0.140(3) Uani 1 1 d GU
H241 H 0.4339 0.1934 0.2409 0.168 Uiso 1 1 calc R
C242 C 0.43302(14) 0.15960(18) 0.2957(2) 0.154(3) Uani 1 1 d GU
H242 H 0.4503 0.1378 0.3013 0.185 Uiso 1 1 calc R
C243 C 0.41750(17) 0.15845(17) 0.3234(2) 0.155(3) Uani 1 1 d GU
H243 H 0.4242 0.1359 0.3479 0.186 Uiso 1 1 calc R
C244 C 0.39223(16) 0.1903(2) 0.3152(2) 0.138(2) Uani 1 1 d GU
H244 H 0.3816 0.1895 0.3341 0.165 Uiso 1 1 calc R
C245 C 0.38246(14) 0.22335(17) 0.2792(2) 0.122(2) Uani 1 1 d GU
C246 C 0.39798(16) 0.22451(17) 0.25155(19) 0.129(2) Uani 1 1 d GU
C251 C 0.3569(2) 0.2560(3) 0.2710(3) 0.125(2) Uani 1 1 d U
C252 C 0.3862(2) 0.2579(3) 0.2114(3) 0.132(2) Uani 1 1 d U
C261 C 0.3999(3) 0.2559(3) 0.1776(3) 0.149(3) Uani 1 1 d U
H26A H 0.3826 0.2722 0.1458 0.179 Uiso 1 1 calc R
H26B H 0.3998 0.2247 0.1684 0.179 Uiso 1 1 calc R
N311 N 0.35123(14) 0.24897(17) 0.42148(19) 0.0943(14) Uani 1 1 d .
C312 C 0.37832(19) 0.2208(2) 0.4318(2) 0.0938(17) Uani 1 1 d U
C313 C 0.41397(19) 0.2371(2) 0.4512(3) 0.1049(19) Uani 1 1 d U
H313 H 0.4327 0.2177 0.4570 0.126 Uiso 1 1 calc R
C314 C 0.4206(2) 0.2813(3) 0.4612(3) 0.121(2) Uani 1 1 d U
H314 H 0.4441 0.2930 0.4739 0.145 Uiso 1 1 calc R
C315 C 0.3919(2) 0.3097(2) 0.4522(3) 0.126(2) Uani 1 1 d U
H315 H 0.3964 0.3402 0.4605 0.151 Uiso 1 1 calc R
C316 C 0.3583(2) 0.2926(2) 0.4316(3) 0.118(2) Uani 1 1 d U
H316 H 0.3390 0.3118 0.4240 0.142 Uiso 1 1 calc R
N322 N 0.33518(13) 0.16419(15) 0.40737(18) 0.0828(13) Uani 1 1 d U
C323 C 0.36821(17) 0.17468(19) 0.4209(2) 0.0825(15) Uani 1 1 d U
C324 C 0.38679(17) 0.1382(2) 0.4207(2) 0.0944(17) Uani 1 1 d U
H324 H 0.4107 0.1372 0.4282 0.113 Uiso 1 1 calc R
C325 C 0.36280(18) 0.1035(2) 0.4070(3) 0.0989(18) Uani 1 1 d U
H325 H 0.3670 0.0734 0.4033 0.119 Uiso 1 1 calc R
N321 N 0.33224(14) 0.12070(17) 0.3998(2) 0.0960(14) Uani 1 1 d U
C327 C 0.29941(16) 0.09567(18) 0.3881(2) 0.0926(17) Uani 1 1 d U
H32A H 0.2937 0.1043 0.4130 0.111 Uiso 1 1 calc R
H32B H 0.2784 0.1043 0.3538 0.111 Uiso 1 1 calc R
C331 C 0.27756(19) 0.0460(2) 0.2978(3) 0.117(2) Uani 1 1 d DU
H331 H 0.2781 0.0773 0.2970 0.141 Uiso 1 1 calc R
C332 C 0.2634(2) 0.0229(3) 0.2539(3) 0.156(3) Uani 1 1 d DU
H332 H 0.2533 0.0383 0.2227 0.187 Uiso 1 1 calc R
C333 C 0.29139(15) 0.02439(19) 0.3443(2) 0.0953(17) Uani 1 1 d DU
C341 C 0.35601(18) 0.0223(2) 0.5282(3) 0.114(2) Uani 1 1 d DU
H341 H 0.3677 0.0376 0.5597 0.136 Uiso 1 1 calc R
C342 C 0.33924(16) 0.0464(2) 0.4831(2) 0.1018(18) Uani 1 1 d DU
H342 H 0.3401 0.0777 0.4840 0.122 Uiso 1 1 calc R
C343 C 0.32085(14) 0.02394(19) 0.43553(19) 0.0899(16) Uani 1 1 d DU
C351 C 0.30380(15) 0.04677(18) 0.3897(2) 0.0862(16) Uani 1 1 d DU
N411 N 0.56087(16) 0.23211(19) 0.93473(15) 0.155(3) Uani 1 1 d G
C412 C 0.56034(18) 0.20865(17) 0.9719(2) 0.149(3) Uani 1 1 d GU
C413 C 0.5774(2) 0.2257(2) 1.02091(19) 0.186(4) Uani 1 1 d GU
H413 H 0.5771 0.2097 1.0463 0.223 Uiso 1 1 calc R
C414 C 0.5950(2) 0.2663(2) 1.03269(18) 0.198(4) Uani 1 1 d GU
H414 H 0.6067 0.2780 1.0662 0.238 Uiso 1 1 calc R
C415 C 0.5956(2) 0.2898(2) 0.9955(3) 0.214(4) Uani 1 1 d GU
H415 H 0.6076 0.3175 1.0035 0.257 Uiso 1 1 calc R
C416 C 0.5785(2) 0.2727(2) 0.9465(2) 0.195(4) Uani 1 1 d GU
H416 H 0.5789 0.2887 0.9211 0.234 Uiso 1 1 calc R
N421 N 0.5035(2) 0.1179(2) 0.9022(3) 0.147(2) Uani 1 1 d U
N422 N 0.5217(2) 0.1571(2) 0.9066(3) 0.138(2) Uani 1 1 d U
C423 C 0.5395(3) 0.1687(3) 0.9560(3) 0.151(3) Uani 1 1 d U
C424 C 0.5307(3) 0.1409(4) 0.9805(4) 0.170(3) Uani 1 1 d U
H424 H 0.5383 0.1440 1.0150 0.203 Uiso 1 1 calc R
C425 C 0.5095(3) 0.1076(3) 0.9490(4) 0.171(3) Uani 1 1 d U
H425 H 0.5006 0.0828 0.9571 0.205 Uiso 1 1 calc R
C426 C 0.4821(3) 0.0971(2) 0.8548(3) 0.138(3) Uani 1 1 d U
H42A H 0.4922 0.1039 0.8345 0.166 Uiso 1 1 calc R
H42B H 0.4572 0.1093 0.8364 0.166 Uiso 1 1 calc R
C431 C 0.4152(2) 0.0465(3) 0.8277(3) 0.157(3) Uani 1 1 d DU
H431 H 0.4156 0.0778 0.8303 0.188 Uiso 1 1 calc R
C432 C 0.3825(3) 0.0240(3) 0.8099(4) 0.162(3) Uani 1 1 d DU
H432 H 0.3607 0.0399 0.7980 0.195 Uiso 1 1 calc R
C433 C 0.4476(2) 0.0238(3) 0.8419(3) 0.139(3) Uani 1 1 d DU
C441 C 0.5783(3) 0.0259(3) 0.9089(4) 0.165(3) Uani 1 1 d DU
H441 H 0.5996 0.0423 0.9192 0.198 Uiso 1 1 calc R
C442 C 0.5459(3) 0.0466(3) 0.8934(3) 0.150(3) Uani 1 1 d DU
H442 H 0.5456 0.0780 0.8931 0.181 Uiso 1 1 calc R
C443 C 0.5133(2) 0.0248(3) 0.8779(3) 0.135(2) Uani 1 1 d DU
C451 C 0.4802(2) 0.0466(3) 0.8585(3) 0.135(2) Uani 1 1 d DU
N511 N 0.49369(18) 0.24830(19) 0.8386(2) 0.1175(18) Uani 1 1 d .
C512 C 0.4892(3) 0.2831(3) 0.8093(3) 0.128(2) Uani 1 1 d U
C513 C 0.4600(3) 0.3131(3) 0.7911(3) 0.138(3) Uani 1 1 d U
H513 H 0.4577 0.3378 0.7710 0.166 Uiso 1 1 calc R
C514 C 0.4355(3) 0.3062(3) 0.8029(3) 0.143(3) Uani 1 1 d U
H514 H 0.4154 0.3258 0.7896 0.172 Uiso 1 1 calc R
C515 C 0.4388(3) 0.2719(3) 0.8335(3) 0.146(3) Uani 1 1 d U
H515 H 0.4214 0.2673 0.8415 0.176 Uiso 1 1 calc R
C516 C 0.4694(3) 0.2432(3) 0.8526(3) 0.135(3) Uani 1 1 d U
H516 H 0.4733 0.2201 0.8754 0.162 Uiso 1 1 calc R
N521 N 0.5623(2) 0.2747(3) 0.7993(3) 0.129(2) Uani 1 1 d U
N522 N 0.5449(2) 0.2625(2) 0.8210(2) 0.1206(19) Uani 1 1 d U
C523 C 0.5162(3) 0.2891(3) 0.7971(3) 0.128(2) Uani 1 1 d U
C524 C 0.5152(3) 0.3154(3) 0.7601(3) 0.136(3) Uani 1 1 d U
H524 H 0.4967 0.3355 0.7374 0.163 Uiso 1 1 calc R
C525 C 0.5452(3) 0.3063(3) 0.7635(4) 0.142(3) Uani 1 1 d U
H525 H 0.5534 0.3195 0.7445 0.171 Uiso 1 1 calc R
F11 F 0.23979(16) 0.15416(14) 0.4594(3) 0.189(2) Uani 1 1 d D
F12 F 0.25998(10) 0.08944(12) 0.45217(15) 0.1198(12) Uani 1 1 d D
F13 F 0.24707(12) 0.09688(15) 0.5112(2) 0.1406(15) Uani 1 1 d D
F14 F 0.20182(14) 0.09726(16) 0.4254(2) 0.1567(16) Uani 1 1 d D
B11 B 0.2364(2) 0.1093(3) 0.4620(4) 0.134(4) Uani 1 1 d D
O11S O 0.2548(2) 0.0000 0.5703(4) 0.150(3) Uani 1 2 d SD
O12S O 0.2180(3) 0.0000 0.4871(4) 0.131(2) Uani 1 2 d SD
N11S N 0.2495(3) 0.0000 0.5274(5) 0.117(3) Uani 1 2 d SD
C11S C 0.2799(3) 0.0000 0.5231(4) 0.120(3) Uani 1 2 d SD
H11A H 0.2716 0.0076 0.4881 0.180 Uiso 0.50 1 calc PR
H11B H 0.2911 -0.0294 0.5315 0.180 Uiso 0.50 1 calc PR
H11C H 0.2979 0.0218 0.5467 0.180 Uiso 0.50 1 calc PR
O21S O 0.07794(17) 0.1505(2) 0.3282(2) 0.164 Uiso 1 1 d D
O22S O 0.12140(18) 0.1469(2) 0.3135(3) 0.190(2) Uiso 1 1 d D
N21S N 0.1114(3) 0.1541(3) 0.3441(4) 0.197(3) Uiso 1 1 d D
C21S C 0.1369(2) 0.1758(3) 0.3893(3) 0.143(3) Uiso 1 1 d D
H21A H 0.1244 0.1972 0.3975 0.214 Uiso 1 1 calc R
H21B H 0.1545 0.1912 0.3852 0.214 Uiso 1 1 calc R
H21C H 0.1497 0.1542 0.4170 0.214 Uiso 1 1 calc R
O31S O 0.18365(16) 0.25820(19) 0.3550(2) 0.1536(19) Uiso 1 1 d D
O32S O 0.12534(19) 0.2488(2) 0.3020(3) 0.183(2) Uiso 1 1 d D
N31S N 0.1570(2) 0.2584(2) 0.3128(3) 0.147(2) Uiso 1 1 d D
C31S C 0.1588(2) 0.2668(3) 0.2702(3) 0.152 Uiso 1 1 d D
H31A H 0.1559 0.2985 0.2627 0.228 Uiso 1 1 calc R
H31B H 0.1394 0.2506 0.2404 0.228 Uiso 1 1 calc R
H31C H 0.1825 0.2571 0.2780 0.228 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0166 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3286 1.2131 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0102 0.0057 '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
N211 Cu1 N111 91.5(2) . .
N211 Cu1 N311 166.4(3) . .
N111 Cu1 N311 93.4(2) . .
N211 Cu1 N322 96.4(2) . .
N111 Cu1 N322 171.1(2) . .
N311 Cu1 N322 79.8(2) . .
N211 Cu1 N122 101.1(3) . .
N111 Cu1 N122 74.0(3) . .
N311 Cu1 N122 92.48(19) . .
N322 Cu1 N122 100.4(2) . .
N211 Cu1 N222 75.6(3) . .
N111 Cu1 N222 98.1(2) . .
N311 Cu1 N222 91.1(2) . .
N322 Cu1 N222 87.78(17) . .
N122 Cu1 N222 171.5(2) . .
N511 Cu2 N161 169.6(3) . .
N511 Cu2 N411 91.3(2) . .
N161 Cu2 N411 93.7(3) . .
N511 Cu2 N172 97.5(3) . .
N161 Cu2 N172 79.1(3) . .
N411 Cu2 N172 167.7(3) . .
N511 Cu2 N422 99.1(3) . .
N161 Cu2 N422 90.9(2) . .
N411 Cu2 N422 76.4(3) . .
N172 Cu2 N422 93.5(2) . .
N511 Cu2 N522 75.1(3) . .
N161 Cu2 N522 95.0(3) . .
N411 Cu2 N522 101.5(2) . .
N172 Cu2 N522 89.2(2) . .
N422 Cu2 N522 173.8(3) . .
C112 N111 C116 120.0 . .
C112 N111 Cu1 121.0(4) . .
C116 N111 Cu1 118.9(4) . .
C123 C112 N111 112.0(6) . .
C123 C112 C113 127.9(6) . .
N111 C112 C113 120.0 . .
C112 C113 C114 120.0 . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C115 C114 C113 120.0 . .
C115 C114 H114 120.0 . .
C113 C114 H114 120.0 . .
C116 C115 C114 120.0 . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 N111 120.0 . .
C115 C116 H116 120.0 . .
N111 C116 H116 120.0 . .
C125 N121 N122 109.1(8) . .
C125 N121 C126 128.9(9) . .
N122 N121 C126 121.9(6) . .
C123 N122 N121 107.1(7) . .
C123 N122 Cu1 108.3(7) . .
N121 N122 Cu1 144.4(5) . .
N122 C123 C112 124.3(9) . .
N122 C123 C124 107.0(9) . .
C112 C123 C124 128.6(8) . .
C125 C124 C123 106.9(9) . .
C125 C124 H124 126.5 . .
C123 C124 H124 126.5 . .
C124 C125 N121 109.8(10) . .
C124 C125 H125 125.1 . .
N121 C125 H125 125.1 . .
C151 C126 N121 109.3(6) . .
C151 C126 H12A 109.8 . .
N121 C126 H12A 109.8 . .
C151 C126 H12B 109.8 . .
N121 C126 H12B 109.8 . .
H12A C126 H12B 108.3 . .
C132 C131 C136 122.0(8) . .
C132 C131 H131 119.0 . .
C136 C131 H131 119.0 . .
C131 C132 C133 122.2(9) . .
C131 C132 H132 118.9 . .
C133 C132 H132 118.9 . .
C134 C133 C132 120.8(8) . .
C134 C133 H133 119.6 . .
C132 C133 H133 119.6 . .
C133 C134 C135 121.2(8) . .
C133 C134 H134 119.4 . .
C135 C134 H134 119.4 . .
C152 C135 C134 123.6(8) . .
C152 C135 C136 118.6(7) . .
C134 C135 C136 117.7(7) . .
C151 C136 C131 124.3(8) . .
C151 C136 C135 119.8(7) . .
C131 C136 C135 116.0(7) . .
C142 C141 C146 123.1(8) . .
C142 C141 H141 118.4 . .
C146 C141 H141 118.4 . .
C141 C142 C143 120.0(8) . .
C141 C142 H142 120.0 . .
C143 C142 H142 120.0 . .
C144 C143 C142 119.5(8) . .
C144 C143 H143 120.2 . .
C142 C143 H143 120.2 . .
C143 C144 C145 121.7(8) . .
C143 C144 H144 119.1 . .
C145 C144 H144 119.1 . .
C146 C145 C151 121.3(7) . .
C146 C145 C144 119.2(7) . .
C151 C145 C144 119.5(7) . .
C145 C146 C152 120.7(7) . .
C145 C146 C141 116.3(7) . .
C152 C146 C141 123.0(7) . .
C136 C151 C145 118.5(7) . .
C136 C151 C126 121.0(7) . .
C145 C151 C126 120.5(7) . .
C135 C152 C146 121.0(7) . .
C135 C152 C176 122.1(7) . .
C146 C152 C176 116.9(7) . .
C162 N161 C166 120.0 . .
C162 N161 Cu2 116.0(4) . .
C166 N161 Cu2 124.0(4) . .
C173 C162 N161 112.0(6) . .
C173 C162 C163 128.0(6) . .
N161 C162 C163 120.0 . .
C164 C163 C162 120.0 . .
C164 C163 H163 120.0 . .
C162 C163 H163 120.0 . .
C163 C164 C165 120.0 . .
C163 C164 H164 120.0 . .
C165 C164 H164 120.0 . .
C166 C165 C164 120.0 . .
C166 C165 H165 120.0 . .
C164 C165 H165 120.0 . .
C165 C166 N161 120.0 . .
C165 C166 H166 120.0 . .
N161 C166 H166 120.0 . .
C175 N171 N172 113.6(8) . .
C175 N171 C176 125.6(8) . .
N172 N171 C176 120.7(6) . .
C173 N172 N171 105.8(6) . .
C173 N172 Cu2 111.7(6) . .
N171 N172 Cu2 141.6(5) . .
N172 C173 C162 120.9(8) . .
N172 C173 C174 107.4(8) . .
C162 C173 C174 131.7(9) . .
C175 C174 C173 106.7(8) . .
C175 C174 H174 126.7 . .
C173 C174 H174 126.7 . .
N171 C175 C174 106.2(9) . .
N171 C175 H175 126.9 . .
C174 C175 H175 126.9 . .
N171 C176 C152 109.9(6) . .
N171 C176 H17A 109.7 . .
C152 C176 H17A 109.7 . .
N171 C176 H17B 109.7 . .
C152 C176 H17B 109.7 . .
H17A C176 H17B 108.2 . .
C216 N211 C212 117.8(7) . .
C216 N211 Cu1 120.9(6) . .
C212 N211 Cu1 121.0(6) . .
C213 C212 N211 118.0(9) . .
C213 C212 C223 128.1(10) . .
N211 C212 C223 113.9(8) . .
C212 C213 C214 124.1(9) . .
C212 C213 H213 118.0 . .
C214 C213 H213 118.0 . .
C215 C214 C213 115.9(9) . .
C215 C214 H214 122.1 . .
C213 C214 H214 122.1 . .
C214 C215 C216 121.1(9) . .
C214 C215 H215 119.4 . .
C216 C215 H215 119.4 . .
C215 C216 N211 123.0(8) . .
C215 C216 H216 118.5 . .
N211 C216 H216 118.5 . .
C225 N221 N222 110.6(7) . .
C225 N221 C226 129.5(8) . .
N222 N221 C226 119.8(7) . .
C223 N222 N221 105.7(7) . .
C223 N222 Cu1 104.9(6) . .
N221 N222 Cu1 146.7(5) . .
N222 C223 C224 112.7(8) . .
N222 C223 C212 122.5(9) . .
C224 C223 C212 124.8(9) . .
C225 C224 C223 101.0(9) . .
C225 C224 H224 129.5 . .
C223 C224 H224 129.5 . .
N221 C225 C224 109.8(9) . .
N221 C225 H225 125.1 . .
C224 C225 H225 125.1 . .
N221 C226 C251 111.4(7) . .
N221 C226 H22A 109.4 . .
C251 C226 H22A 109.4 . .
N221 C226 H22B 109.4 . .
C251 C226 H22B 109.4 . .
H22A C226 H22B 108.0 . .
C232 C231 C236 120.0 . .
C232 C231 H231 120.0 . .
C236 C231 H231 120.0 . .
C231 C232 C233 120.0 . .
C231 C232 H232 120.0 . .
C233 C232 H232 120.0 . .
C234 C233 C232 120.0 . .
C234 C233 H233 120.0 . .
C232 C233 H233 120.0 . .
C235 C234 C233 120.0 . .
C235 C234 H234 120.0 . .
C233 C234 H234 120.0 . .
C234 C235 C236 120.0 . .
C234 C235 C252 117.0(6) . .
C236 C235 C252 123.0(6) . .
C235 C236 C231 120.0 . .
C235 C236 C251 118.1(6) . .
C231 C236 C251 121.7(6) . .
C242 C241 C246 120.0 . .
C242 C241 H241 120.0 . .
C246 C241 H241 120.0 . .
C243 C242 C241 120.0 . .
C243 C242 H242 120.0 . .
C241 C242 H242 120.0 . .
C242 C243 C244 120.0 . .
C242 C243 H243 120.0 . .
C244 C243 H243 120.0 . .
C245 C244 C243 120.0 . .
C245 C244 H244 120.0 . .
C243 C244 H244 120.0 . .
C244 C245 C246 120.0 . .
C244 C245 C251 120.0(5) . .
C246 C245 C251 120.0(5) . .
C245 C246 C241 120.0 . .
C245 C246 C252 120.3(5) . .
C241 C246 C252 119.7(5) . .
C245 C251 C236 121.1(6) . .
C245 C251 C226 121.0(7) . .
C236 C251 C226 117.8(7) . .
C235 C252 C246 116.7(6) . .
C235 C252 C261 123.2(7) . .
C246 C252 C261 120.1(7) . .
C252 C261 N521 115.2(7) . 2_656
C252 C261 H26A 108.5 . .
N521 C261 H26A 108.5 2_656 .
C252 C261 H26B 108.5 . .
N521 C261 H26B 108.5 2_656 .
H26A C261 H26B 107.5 . .
C316 N311 C312 120.1(6) . .
C316 N311 Cu1 126.8(5) . .
C312 N311 Cu1 113.0(4) . .
N311 C312 C313 120.3(6) . .
N311 C312 C323 115.8(6) . .
C313 C312 C323 123.9(6) . .
C314 C313 C312 118.7(6) . .
C314 C313 H313 120.6 . .
C312 C313 H313 120.6 . .
C313 C314 C315 119.5(7) . .
C313 C314 H314 120.3 . .
C315 C314 H314 120.3 . .
C316 C315 C314 119.0(7) . .
C316 C315 H315 120.5 . .
C314 C315 H315 120.5 . .
C315 C316 N311 122.3(7) . .
C315 C316 H316 118.9 . .
N311 C316 H316 118.9 . .
C323 N322 N321 106.0(4) . .
C323 N322 Cu1 112.6(4) . .
N321 N322 Cu1 139.1(4) . .
N322 C323 C324 111.4(5) . .
N322 C323 C312 116.8(5) . .
C324 C323 C312 131.8(6) . .
C325 C324 C323 104.6(5) . .
C325 C324 H324 127.7 . .
C323 C324 H324 127.7 . .
N321 C325 C324 106.6(5) . .
N321 C325 H325 126.7 . .
C324 C325 H325 126.7 . .
N322 N321 C325 111.4(5) . .
N322 N321 C327 121.9(5) . .
C325 N321 C327 126.6(5) . .
C351 C327 N321 113.8(5) . .
C351 C327 H32A 108.8 . .
N321 C327 H32A 108.8 . .
C351 C327 H32B 108.8 . .
N321 C327 H32B 108.8 . .
H32A C327 H32B 107.7 . .
C332 C331 C333 121.0(6) . .
C332 C331 H331 119.5 . .
C333 C331 H331 119.5 . .
C331 C332 C332 121.1(4) . 6
C331 C332 H332 119.5 . .
C332 C332 H332 119.5 6 .
C351 C333 C331 123.1(6) . .
C351 C333 C333 119.1(3) . 6
C331 C333 C333 117.8(4) . 6
C341 C341 C342 121.6(4) 6 .
C341 C341 H341 119.2 6 .
C342 C341 H341 119.2 . .
C341 C342 C343 119.8(6) . .
C341 C342 H342 120.1 . .
C343 C342 H342 120.1 . .
C351 C343 C342 121.5(6) . .
C351 C343 C343 119.9(3) . 6
C342 C343 C343 118.6(3) . 6
C343 C351 C333 120.4(5) . .
C343 C351 C327 120.9(5) . .
C333 C351 C327 118.7(5) . .
C412 N411 C416 120.0 . .
C412 N411 Cu2 118.9(4) . .
C416 N411 Cu2 121.1(3) . .
N411 C412 C413 120.0 . .
N411 C412 C423 116.7(5) . .
C413 C412 C423 123.1(5) . .
C414 C413 C412 120.0 . .
C414 C413 H413 120.0 . .
C412 C413 H413 120.0 . .
C413 C414 C415 120.0 . .
C413 C414 H414 120.0 . .
C415 C414 H414 120.0 . .
C414 C415 C416 120.0 . .
C414 C415 H415 120.0 . .
C416 C415 H415 120.0 . .
C415 C416 N411 120.0 . .
C415 C416 H416 120.0 . .
N411 C416 H416 120.0 . .
C425 N421 N422 109.3(7) . .
C425 N421 C426 130.8(8) . .
N422 N421 C426 119.7(6) . .
C423 N422 N421 105.6(7) . .
C423 N422 Cu2 109.5(6) . .
N421 N422 Cu2 144.8(5) . .
N422 C423 C424 109.6(9) . .
N422 C423 C412 118.2(8) . .
C424 C423 C412 131.8(8) . .
C423 C424 C425 110.3(8) . .
C423 C424 H424 124.8 . .
C425 C424 H424 124.8 . .
C424 C425 N421 104.8(9) . .
C424 C425 H425 127.6 . .
N421 C425 H425 127.6 . .
N421 C426 C451 113.5(7) . .
N421 C426 H42A 108.9 . .
C451 C426 H42A 108.9 . .
N421 C426 H42B 108.9 . .
C451 C426 H42B 108.9 . .
H42A C426 H42B 107.7 . .
C432 C431 C433 121.9(8) . .
C432 C431 H431 119.0 . .
C433 C431 H431 119.0 . .
C431 C432 C432 119.1(5) . 6
C431 C432 H432 120.5 . .
C432 C432 H432 120.5 6 .
C451 C433 C431 121.8(8) . .
C451 C433 C433 119.3(4) . 6
C431 C433 C433 118.8(5) . 6
C442 C441 C441 117.0(5) . 6
C442 C441 H441 121.5 . .
C441 C441 H441 121.5 6 .
C441 C442 C443 124.9(8) . .
C441 C442 H442 117.5 . .
C443 C442 H442 117.5 . .
C451 C443 C442 123.5(8) . .
C451 C443 C443 118.1(5) . 6
C442 C443 C443 118.1(5) . 6
C443 C451 C433 122.4(7) . .
C443 C451 C426 114.3(7) . .
C433 C451 C426 123.2(7) . .
C512 N511 C516 118.1(7) . .
C512 N511 Cu2 121.1(6) . .
C516 N511 Cu2 120.8(6) . .
N511 C512 C513 121.9(9) . .
N511 C512 C523 117.2(9) . .
C513 C512 C523 120.9(9) . .
C514 C513 C512 119.1(9) . .
C514 C513 H513 120.5 . .
C512 C513 H513 120.5 . .
C513 C514 C515 122.1(10) . .
C513 C514 H514 118.9 . .
C515 C514 H514 118.9 . .
C514 C515 C516 117.1(9) . .
C514 C515 H515 121.5 . .
C516 C515 H515 121.5 . .
N511 C516 C515 121.5(8) . .
N511 C516 H516 119.2 . .
C515 C516 H516 119.2 . .
N522 N521 C525 114.6(8) . .
N522 N521 C261 116.8(8) . 2_656
C525 N521 C261 128.1(9) . 2_656
C523 N522 N521 100.6(8) . .
C523 N522 Cu2 109.7(6) . .
N521 N522 Cu2 146.8(7) . .
N522 C523 C524 112.9(9) . .
N522 C523 C512 116.1(9) . .
C524 C523 C512 130.6(10) . .
C525 C524 C523 105.4(10) . .
C525 C524 H524 127.3 . .
C523 C524 H524 127.3 . .
C524 C525 N521 106.4(9) . .
C524 C525 H525 126.8 . .
N521 C525 H525 126.8 . .
F14 B11 F11 108.9(8) . .
F14 B11 F12 109.0(7) . .
F11 B11 F12 107.1(6) . .
F14 B11 F13 112.9(7) . .
F11 B11 F13 110.7(7) . .
F12 B11 F13 108.0(7) . .
O11S N11S O12S 122.1(10) . .
O11S N11S C11S 119.8(10) . .
O12S N11S C11S 118.1(10) . .
N11S C11S H11A 109.5 . .
N11S C11S H11B 109.5 . .
H11A C11S H11B 109.5 . .
N11S C11S H11C 109.5 . .
H11A C11S H11C 109.5 . .
H11B C11S H11C 109.5 . .
O21S N21S O22S 120.4(9) . .
O21S N21S C21S 122.3(9) . .
O22S N21S C21S 115.4(9) . .
N21S C21S H21A 109.5 . .
N21S C21S H21B 109.5 . .
H21A C21S H21B 109.5 . .
N21S C21S H21C 109.5 . .
H21A C21S H21C 109.5 . .
H21B C21S H21C 109.5 . .
O31S N31S O32S 123.4(8) . .
O31S N31S C31S 121.1(8) . .
O32S N31S C31S 115.4(8) . .
N31S C31S H31A 109.5 . .
N31S C31S H31B 109.5 . .
H31A C31S H31B 109.5 . .
N31S C31S H31C 109.5 . .
H31A C31S H31C 109.5 . .
H31B C31S H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N211 1.998(6) .
Cu1 N111 2.033(4) .
Cu1 N311 2.038(5) .
Cu1 N322 2.069(4) .
Cu1 N122 2.326(8) .
Cu1 N222 2.416(7) .
Cu2 N511 1.994(6) .
Cu2 N161 1.996(5) .
Cu2 N411 2.013(4) .
Cu2 N172 2.047(6) .
Cu2 N422 2.321(7) .
Cu2 N522 2.354(7) .
N111 C112 1.3900 .
N111 C116 1.3900 .
C112 C123 1.374(10) .
C112 C113 1.3900 .
C113 C114 1.3900 .
C113 H113 0.9500 .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C125 1.339(9) .
N121 N122 1.375(8) .
N121 C126 1.488(9) .
N122 C123 1.289(9) .
C123 C124 1.467(12) .
C124 C125 1.256(11) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C151 1.463(9) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
C131 C132 1.324(10) .
C131 C136 1.448(9) .
C131 H131 0.9500 .
C132 C133 1.392(11) .
C132 H132 0.9500 .
C133 C134 1.357(10) .
C133 H133 0.9500 .
C134 C135 1.432(10) .
C134 H134 0.9500 .
C135 C152 1.368(9) .
C135 C136 1.494(10) .
C136 C151 1.383(10) .
C141 C142 1.301(9) .
C141 C146 1.446(9) .
C141 H141 0.9500 .
C142 C143 1.419(10) .
C142 H142 0.9500 .
C143 C144 1.306(9) .
C143 H143 0.9500 .
C144 C145 1.444(10) .
C144 H144 0.9500 .
C145 C146 1.367(9) .
C145 C151 1.439(9) .
C146 C152 1.407(9) .
C152 C176 1.499(9) .
N161 C162 1.3900 .
N161 C166 1.3900 .
C162 C173 1.364(10) .
C162 C163 1.3900 .
C163 C164 1.3900 .
C163 H163 0.9500 .
C164 C165 1.3900 .
C164 H164 0.9500 .
C165 C166 1.3900 .
C165 H165 0.9500 .
C166 H166 0.9500 .
N171 C175 1.340(10) .
N171 N172 1.360(7) .
N171 C176 1.476(9) .
N172 C173 1.332(10) .
C173 C174 1.472(10) .
C174 C175 1.343(11) .
C174 H174 0.9500 .
C175 H175 0.9500 .
C176 H17A 0.9900 .
C176 H17B 0.9900 .
N211 C216 1.363(8) .
N211 C212 1.397(9) .
C212 C213 1.318(10) .
C212 C223 1.438(11) .
C213 C214 1.438(11) .
C213 H213 0.9500 .
C214 C215 1.319(11) .
C214 H214 0.9500 .
C215 C216 1.357(10) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C225 1.332(10) .
N221 N222 1.334(7) .
N221 C226 1.465(9) .
N222 C223 1.322(9) .
C223 C224 1.413(11) .
C224 C225 1.389(11) .
C224 H224 0.9500 .
C225 H225 0.9500 .
C226 C251 1.513(10) .
C226 H22A 0.9900 .
C226 H22B 0.9900 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C231 H231 0.9500 .
C232 C233 1.3900 .
C232 H232 0.9500 .
C233 C234 1.3900 .
C233 H233 0.9500 .
C234 C235 1.3900 .
C234 H234 0.9500 .
C235 C236 1.3900 .
C235 C252 1.417(9) .
C236 C251 1.432(9) .
C241 C242 1.3900 .
C241 C246 1.3900 .
C241 H241 0.9500 .
C242 C243 1.3900 .
C242 H242 0.9500 .
C243 C244 1.3900 .
C243 H243 0.9500 .
C244 C245 1.3900 .
C244 H244 0.9500 .
C245 C246 1.3900 .
C245 C251 1.416(9) .
C246 C252 1.474(8) .
C252 C261 1.501(10) .
C261 N521 1.518(10) 2_656
C261 H26A 0.9900 .
C261 H26B 0.9900 .
N311 C316 1.354(8) .
N311 C312 1.358(7) .
C312 C313 1.427(8) .
C312 C323 1.447(8) .
C313 C314 1.370(8) .
C313 H313 0.9500 .
C314 C315 1.427(10) .
C314 H314 0.9500 .
C315 C316 1.353(9) .
C315 H315 0.9500 .
C316 H316 0.9500 .
N322 C323 1.316(6) .
N322 N321 1.332(6) .
C323 C324 1.383(7) .
C324 C325 1.380(8) .
C324 H324 0.9500 .
C325 N321 1.349(7) .
C325 H325 0.9500 .
N321 C327 1.495(7) .
C327 C351 1.491(8) .
C327 H32A 0.9900 .
C327 H32B 0.9900 .
C331 C332 1.355(6) .
C331 C333 1.400(6) .
C331 H331 0.9500 .
C332 C332 1.385(15) 6
C332 H332 0.9500 .
C333 C351 1.396(5) .
C333 C333 1.477(12) 6
C341 C341 1.353(12) 6
C341 C342 1.391(6) .
C341 H341 0.9500 .
C342 C343 1.421(5) .
C342 H342 0.9500 .
C343 C351 1.388(5) .
C343 C343 1.450(12) 6
N411 C412 1.3900 .
N411 C416 1.3900 .
C412 C413 1.3900 .
C412 C423 1.430(10) .
C413 C414 1.3900 .
C413 H413 0.9500 .
C414 C415 1.3900 .
C414 H414 0.9500 .
C415 C416 1.3900 .
C415 H415 0.9500 .
C416 H416 0.9500 .
N421 C425 1.391(10) .
N421 N422 1.396(8) .
N421 C426 1.397(9) .
N422 C423 1.347(9) .
C423 C424 1.347(11) .
C424 C425 1.357(12) .
C424 H424 0.9500 .
C425 H425 0.9500 .
C426 C451 1.539(10) .
C426 H42A 0.9900 .
C426 H42B 0.9900 .
C431 C432 1.402(7) .
C431 C433 1.423(7) .
C431 H431 0.9500 .
C432 C432 1.454(16) 6
C432 H432 0.9500 .
C433 C451 1.409(7) .
C433 C433 1.445(16) 6
C441 C442 1.383(7) .
C441 C441 1.570(17) 6
C441 H441 0.9500 .
C442 C443 1.404(7) .
C442 H442 0.9500 .
C443 C451 1.402(6) .
C443 C443 1.502(16) 6
N511 C512 1.345(9) .
N511 C516 1.387(9) .
C512 C513 1.415(11) .
C512 C523 1.461(12) .
C513 C514 1.352(10) .
C513 H513 0.9500 .
C514 C515 1.374(11) .
C514 H514 0.9500 .
C515 C516 1.431(11) .
C515 H515 0.9500 .
C516 H516 0.9500 .
N521 N522 1.346(8) .
N521 C525 1.347(10) .
N521 C261 1.518(10) 2_656
N522 C523 1.327(9) .
C523 C524 1.401(11) .
C524 C525 1.304(10) .
C524 H524 0.9500 .
C525 H525 0.9500 .
F11 B11 1.373(8) .
F12 B11 1.388(8) .
F13 B11 1.404(9) .
F14 B11 1.356(8) .
O11S N11S 1.246(9) .
O12S N11S 1.256(9) .
N11S C11S 1.437(10) .
C11S H11A 0.9800 .
C11S H11B 0.9800 .
C11S H11C 0.9800 .
O21S N21S 1.279(8) .
O22S N21S 1.292(8) .
N21S C21S 1.395(9) .
C21S H21A 0.9800 .
C21S H21B 0.9800 .
C21S H21C 0.9800 .
O31S N31S 1.187(7) .
O32S N31S 1.279(7) .
N31S C31S 1.425(8) .
C31S H31A 0.9800 .
C31S H31B 0.9800 .
C31S H31C 0.9800 .
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
N211 Cu1 N111 C112 99.1(4) . .
N311 Cu1 N111 C112 -93.6(3) . .
N322 Cu1 N111 C112 -53.9(16) . .
N122 Cu1 N111 C112 -2.0(3) . .
N222 Cu1 N111 C112 174.8(3) . .
N211 Cu1 N111 C116 -79.0(4) . .
N311 Cu1 N111 C116 88.3(3) . .
N322 Cu1 N111 C116 127.9(15) . .
N122 Cu1 N111 C116 179.9(3) . .
N222 Cu1 N111 C116 -3.3(3) . .
C116 N111 C112 C123 -176.5(6) . .
Cu1 N111 C112 C123 5.4(5) . .
C116 N111 C112 C113 0.0 . .
Cu1 N111 C112 C113 -178.1(3) . .
C123 C112 C113 C114 175.9(7) . .
N111 C112 C113 C114 0.0 . .
C112 C113 C114 C115 0.0 . .
C113 C114 C115 C116 0.0 . .
C114 C115 C116 N111 0.0 . .
C112 N111 C116 C115 0.0 . .
Cu1 N111 C116 C115 178.2(3) . .
C125 N121 N122 C123 2.1(8) . .
C126 N121 N122 C123 -176.1(6) . .
C125 N121 N122 Cu1 174.3(6) . .
C126 N121 N122 Cu1 -3.8(11) . .
N211 Cu1 N122 C123 -90.3(5) . .
N111 Cu1 N122 C123 -1.9(5) . .
N311 Cu1 N122 C123 90.9(5) . .
N322 Cu1 N122 C123 171.0(5) . .
N222 Cu1 N122 C123 -24.2(17) . .
N211 Cu1 N122 N121 97.5(7) . .
N111 Cu1 N122 N121 -174.1(8) . .
N311 Cu1 N122 N121 -81.3(8) . .
N322 Cu1 N122 N121 -1.2(8) . .
N222 Cu1 N122 N121 163.6(13) . .
N121 N122 C123 C112 -178.8(6) . .
Cu1 N122 C123 C112 6.0(9) . .
N121 N122 C123 C124 -1.5(8) . .
Cu1 N122 C123 C124 -176.7(5) . .
N111 C112 C123 N122 -7.7(9) . .
C113 C112 C123 N122 176.1(5) . .
N111 C112 C123 C124 175.6(7) . .
C113 C112 C123 C124 -0.6(11) . .
N122 C123 C124 C125 0.4(10) . .
C112 C123 C124 C125 177.6(8) . .
C123 C124 C125 N121 0.9(10) . .
N122 N121 C125 C124 -1.8(10) . .
C126 N121 C125 C124 176.1(7) . .
C125 N121 C126 C151 -33.2(9) . .
N122 N121 C126 C151 144.5(6) . .
C136 C131 C132 C133 -3.2(13) . .
C131 C132 C133 C134 3.5(14) . .
C132 C133 C134 C135 -2.8(14) . .
C133 C134 C135 C152 179.1(8) . .
C133 C134 C135 C136 1.8(11) . .
C132 C131 C136 C151 -178.4(7) . .
C132 C131 C136 C135 2.2(11) . .
C152 C135 C136 C151 1.8(10) . .
C134 C135 C136 C151 179.1(7) . .
C152 C135 C136 C131 -178.8(6) . .
C134 C135 C136 C131 -1.5(10) . .
C146 C141 C142 C143 -1.5(12) . .
C141 C142 C143 C144 -2.9(12) . .
C142 C143 C144 C145 5.0(11) . .
C143 C144 C145 C146 -2.8(11) . .
C143 C144 C145 C151 176.6(7) . .
C151 C145 C146 C152 0.0(10) . .
C144 C145 C146 C152 179.4(6) . .
C151 C145 C146 C141 179.2(6) . .
C144 C145 C146 C141 -1.4(10) . .
C142 C141 C146 C145 3.5(11) . .
C142 C141 C146 C152 -177.3(7) . .
C131 C136 C151 C145 -178.0(6) . .
C135 C136 C151 C145 1.3(10) . .
C131 C136 C151 C126 -1.4(11) . .
C135 C136 C151 C126 177.9(6) . .
C146 C145 C151 C136 -2.2(10) . .
C144 C145 C151 C136 178.4(6) . .
C146 C145 C151 C126 -178.9(7) . .
C144 C145 C151 C126 1.8(10) . .
N121 C126 C151 C136 112.8(7) . .
N121 C126 C151 C145 -70.6(7) . .
C134 C135 C152 C146 178.8(7) . .
C136 C135 C152 C146 -4.0(10) . .
C134 C135 C152 C176 -1.7(11) . .
C136 C135 C152 C176 175.5(6) . .
C145 C146 C152 C135 3.2(11) . .
C141 C146 C152 C135 -176.0(7) . .
C145 C146 C152 C176 -176.4(7) . .
C141 C146 C152 C176 4.4(10) . .
N511 Cu2 N161 C162 -72.4(15) . .
N411 Cu2 N161 C162 169.0(3) . .
N172 Cu2 N161 C162 -0.9(3) . .
N422 Cu2 N161 C162 92.5(3) . .
N522 Cu2 N161 C162 -89.1(3) . .
N511 Cu2 N161 C166 105.4(14) . .
N411 Cu2 N161 C166 -13.2(4) . .
N172 Cu2 N161 C166 176.9(3) . .
N422 Cu2 N161 C166 -89.6(3) . .
N522 Cu2 N161 C166 88.7(3) . .
C166 N161 C162 C173 179.9(6) . .
Cu2 N161 C162 C173 -2.1(6) . .
C166 N161 C162 C163 0.0 . .
Cu2 N161 C162 C163 177.9(4) . .
C173 C162 C163 C164 -179.9(7) . .
N161 C162 C163 C164 0.0 . .
C162 C163 C164 C165 0.0 . .
C163 C164 C165 C166 0.0 . .
C164 C165 C166 N161 0.0 . .
C162 N161 C166 C165 0.0 . .
Cu2 N161 C166 C165 -177.8(4) . .
C175 N171 N172 C173 0.1(8) . .
C176 N171 N172 C173 177.9(6) . .
C175 N171 N172 Cu2 -167.3(6) . .
C176 N171 N172 Cu2 10.5(10) . .
N511 Cu2 N172 C173 173.9(5) . .
N161 Cu2 N172 C173 3.8(5) . .
N411 Cu2 N172 C173 -51.3(14) . .
N422 Cu2 N172 C173 -86.5(5) . .
N522 Cu2 N172 C173 99.1(5) . .
N511 Cu2 N172 N171 -19.2(8) . .
N161 Cu2 N172 N171 170.7(7) . .
N411 Cu2 N172 N171 115.6(13) . .
N422 Cu2 N172 N171 80.5(7) . .
N522 Cu2 N172 N171 -94.0(7) . .
N171 N172 C173 C162 -178.2(6) . .
Cu2 N172 C173 C162 -6.6(9) . .
N171 N172 C173 C174 3.2(8) . .
Cu2 N172 C173 C174 174.8(5) . .
N161 C162 C173 N172 5.9(9) . .
C163 C162 C173 N172 -174.1(5) . .
N161 C162 C173 C174 -175.9(8) . .
C163 C162 C173 C174 4.0(12) . .
N172 C173 C174 C175 -5.5(10) . .
C162 C173 C174 C175 176.1(9) . .
N172 N171 C175 C174 -3.7(10) . .
C176 N171 C175 C174 178.7(7) . .
C173 C174 C175 N171 5.4(10) . .
C175 N171 C176 C152 -22.3(10) . .
N172 N171 C176 C152 160.3(6) . .
C135 C152 C176 N171 97.9(7) . .
C146 C152 C176 N171 -82.5(8) . .
N111 Cu1 N211 C216 -79.2(5) . .
N311 Cu1 N211 C216 169.6(8) . .
N322 Cu1 N211 C216 96.8(5) . .
N122 Cu1 N211 C216 -5.1(5) . .
N222 Cu1 N211 C216 -177.2(5) . .
N111 Cu1 N211 C212 106.9(5) . .
N311 Cu1 N211 C212 -4.3(12) . .
N322 Cu1 N211 C212 -77.2(5) . .
N122 Cu1 N211 C212 -179.1(5) . .
N222 Cu1 N211 C212 8.9(5) . .
C216 N211 C212 C213 1.7(10) . .
Cu1 N211 C212 C213 175.8(5) . .
C216 N211 C212 C223 -178.5(6) . .
Cu1 N211 C212 C223 -4.4(8) . .
N211 C212 C213 C214 -3.5(12) . .
C223 C212 C213 C214 176.7(8) . .
C212 C213 C214 C215 3.9(13) . .
C213 C214 C215 C216 -2.6(12) . .
C214 C215 C216 N211 1.1(12) . .
C212 N211 C216 C215 -0.5(10) . .
Cu1 N211 C216 C215 -174.7(5) . .
C225 N221 N222 C223 -3.2(8) . .
C226 N221 N222 C223 179.0(6) . .
C225 N221 N222 Cu1 152.6(7) . .
C226 N221 N222 Cu1 -25.2(11) . .
N211 Cu1 N222 C223 -12.1(4) . .
N111 Cu1 N222 C223 -101.6(4) . .
N311 Cu1 N222 C223 164.8(4) . .
N322 Cu1 N222 C223 85.1(4) . .
N122 Cu1 N222 C223 -80.0(16) . .
N211 Cu1 N222 N221 -168.0(8) . .
N111 Cu1 N222 N221 102.5(8) . .
N311 Cu1 N222 N221 8.9(8) . .
N322 Cu1 N222 N221 -70.8(8) . .
N122 Cu1 N222 N221 124.1(14) . .
N221 N222 C223 C224 -0.4(9) . .
Cu1 N222 C223 C224 -166.9(6) . .
N221 N222 C223 C212 -178.7(7) . .
Cu1 N222 C223 C212 14.8(8) . .
C213 C212 C223 N222 170.6(7) . .
N211 C212 C223 N222 -9.2(10) . .
C213 C212 C223 C224 -7.6(14) . .
N211 C212 C223 C224 172.7(8) . .
N222 C223 C224 C225 3.5(10) . .
C212 C223 C224 C225 -178.2(8) . .
N222 N221 C225 C224 5.7(11) . .
C226 N221 C225 C224 -176.8(8) . .
C223 C224 C225 N221 -5.4(11) . .
C225 N221 C226 C251 -3.8(12) . .
N222 N221 C226 C251 173.5(6) . .
C236 C231 C232 C233 0.0 . .
C231 C232 C233 C234 0.0 . .
C232 C233 C234 C235 0.0 . .
C233 C234 C235 C236 0.0 . .
C233 C234 C235 C252 177.3(7) . .
C234 C235 C236 C231 0.0 . .
C252 C235 C236 C231 -177.2(7) . .
C234 C235 C236 C251 -174.5(6) . .
C252 C235 C236 C251 8.4(8) . .
C232 C231 C236 C235 0.0 . .
C232 C231 C236 C251 174.3(7) . .
C246 C241 C242 C243 0.0 . .
C241 C242 C243 C244 0.0 . .
C242 C243 C244 C245 0.0 . .
C243 C244 C245 C246 0.0 . .
C243 C244 C245 C251 -179.6(6) . .
C244 C245 C246 C241 0.0 . .
C251 C245 C246 C241 179.6(6) . .
C244 C245 C246 C252 176.6(6) . .
C251 C245 C246 C252 -3.8(7) . .
C242 C241 C246 C245 0.0 . .
C242 C241 C246 C252 -176.6(6) . .
C244 C245 C251 C236 179.8(5) . .
C246 C245 C251 C236 0.2(9) . .
C244 C245 C251 C226 1.9(9) . .
C246 C245 C251 C226 -177.7(6) . .
C235 C236 C251 C245 -2.2(9) . .
C231 C236 C251 C245 -176.6(5) . .
C235 C236 C251 C226 175.7(6) . .
C231 C236 C251 C226 1.4(9) . .
N221 C226 C251 C245 -82.8(9) . .
N221 C226 C251 C236 99.2(8) . .
C234 C235 C252 C246 171.0(5) . .
C236 C235 C252 C246 -11.7(9) . .
C234 C235 C252 C261 -6.6(10) . .
C236 C235 C252 C261 170.7(7) . .
C245 C246 C252 C235 9.2(9) . .
C241 C246 C252 C235 -174.2(5) . .
C245 C246 C252 C261 -173.0(7) . .
C241 C246 C252 C261 3.5(10) . .
C235 C252 C261 N521 97.1(10) . 2_656
C246 C252 C261 N521 -80.5(9) . 2_656
N211 Cu1 N311 C316 111.4(9) . .
N111 Cu1 N311 C316 0.4(6) . .
N322 Cu1 N311 C316 -173.9(6) . .
N122 Cu1 N311 C316 -73.8(6) . .
N222 Cu1 N311 C316 98.6(6) . .
N211 Cu1 N311 C312 -65.7(10) . .
N111 Cu1 N311 C312 -176.7(4) . .
N322 Cu1 N311 C312 9.1(4) . .
N122 Cu1 N311 C312 109.2(4) . .
N222 Cu1 N311 C312 -78.5(4) . .
C316 N311 C312 C313 -2.9(9) . .
Cu1 N311 C312 C313 174.4(5) . .
C316 N311 C312 C323 178.3(6) . .
Cu1 N311 C312 C323 -4.4(6) . .
N311 C312 C313 C314 2.8(10) . .
C323 C312 C313 C314 -178.5(6) . .
C312 C313 C314 C315 0.3(11) . .
C313 C314 C315 C316 -3.2(11) . .
C314 C315 C316 N311 3.2(12) . .
C312 N311 C316 C315 -0.2(10) . .
Cu1 N311 C316 C315 -177.1(5) . .
N211 Cu1 N322 C323 153.9(4) . .
N111 Cu1 N322 C323 -53.2(16) . .
N311 Cu1 N322 C323 -12.8(4) . .
N122 Cu1 N322 C323 -103.5(4) . .
N222 Cu1 N322 C323 78.7(4) . .
N211 Cu1 N322 N321 -5.2(6) . .
N111 Cu1 N322 N321 147.6(14) . .
N311 Cu1 N322 N321 -172.0(6) . .
N122 Cu1 N322 N321 97.3(6) . .
N222 Cu1 N322 N321 -80.5(6) . .
N321 N322 C323 C324 1.9(7) . .
Cu1 N322 C323 C324 -164.0(4) . .
N321 N322 C323 C312 -179.6(5) . .
Cu1 N322 C323 C312 14.4(7) . .
N311 C312 C323 N322 -6.9(8) . .
C313 C312 C323 N322 174.3(6) . .
N311 C312 C323 C324 171.1(6) . .
C313 C312 C323 C324 -7.6(11) . .
N322 C323 C324 C325 -1.4(7) . .
C312 C323 C324 C325 -179.6(6) . .
C323 C324 C325 N321 0.3(7) . .
C323 N322 N321 C325 -1.7(7) . .
Cu1 N322 N321 C325 158.3(5) . .
C323 N322 N321 C327 174.7(5) . .
Cu1 N322 N321 C327 -25.3(9) . .
C324 C325 N321 N322 0.9(7) . .
C324 C325 N321 C327 -175.3(5) . .
N322 N321 C327 C351 -170.1(5) . .
C325 N321 C327 C351 5.7(8) . .
C333 C331 C332 C332 -2.5(9) . 6
C332 C331 C333 C351 -175.2(7) . .
C332 C331 C333 C333 2.4(9) . 6
C341 C341 C342 C343 1.5(7) 6 .
C341 C342 C343 C351 -180.0(6) . .
C341 C342 C343 C343 -1.4(7) . 6
C342 C343 C351 C333 169.0(5) . .
C343 C343 C351 C333 -9.5(6) 6 .
C342 C343 C351 C327 -9.1(8) . .
C343 C343 C351 C327 172.4(4) 6 .
C331 C333 C351 C343 -172.9(6) . .
C333 C333 C351 C343 9.4(6) 6 .
C331 C333 C351 C327 5.2(9) . .
C333 C333 C351 C327 -172.4(3) 6 .
N321 C327 C351 C343 83.1(6) . .
N321 C327 C351 C333 -95.0(7) . .
N511 Cu2 N411 C412 103.2(4) . .
N161 Cu2 N411 C412 -85.9(4) . .
N172 Cu2 N411 C412 -32.1(14) . .
N422 Cu2 N411 C412 4.2(4) . .
N522 Cu2 N411 C412 178.2(4) . .
N511 Cu2 N411 C416 -76.0(4) . .
N161 Cu2 N411 C416 94.9(4) . .
N172 Cu2 N411 C416 148.7(12) . .
N422 Cu2 N411 C416 -175.1(4) . .
N522 Cu2 N411 C416 -1.0(4) . .
C416 N411 C412 C413 0.0 . .
Cu2 N411 C412 C413 -179.2(4) . .
C416 N411 C412 C423 175.7(7) . .
Cu2 N411 C412 C423 -3.5(7) . .
N411 C412 C413 C414 0.0 . .
C423 C412 C413 C414 -175.4(8) . .
C412 C413 C414 C415 0.0 . .
C413 C414 C415 C416 0.0 . .
C414 C415 C416 N411 0.0 . .
C412 N411 C416 C415 0.0 . .
Cu2 N411 C416 C415 179.2(4) . .
C425 N421 N422 C423 2.7(9) . .
C426 N421 N422 C423 179.8(7) . .
C425 N421 N422 Cu2 177.9(7) . .
C426 N421 N422 Cu2 -4.9(14) . .
N511 Cu2 N422 C423 -93.4(6) . .
N161 Cu2 N422 C423 89.3(6) . .
N411 Cu2 N422 C423 -4.3(6) . .
N172 Cu2 N422 C423 168.4(6) . .
N522 Cu2 N422 C423 -76(3) . .
N511 Cu2 N422 N421 91.4(9) . .
N161 Cu2 N422 N421 -85.9(9) . .
N411 Cu2 N422 N421 -179.4(10) . .
N172 Cu2 N422 N421 -6.7(10) . .
N522 Cu2 N422 N421 109(2) . .
N421 N422 C423 C424 -5.0(10) . .
Cu2 N422 C423 C424 177.9(7) . .
N421 N422 C423 C412 -178.9(7) . .
Cu2 N422 C423 C412 4.0(10) . .
N411 C412 C423 N422 -0.9(11) . .
C413 C412 C423 N422 174.7(6) . .
N411 C412 C423 C424 -173.2(10) . .
C413 C412 C423 C424 2.4(15) . .
N422 C423 C424 C425 5.7(13) . .
C412 C423 C424 C425 178.5(10) . .
C423 C424 C425 N421 -3.8(12) . .
N422 N421 C425 C424 0.6(11) . .
C426 N421 C425 C424 -176.1(9) . .
C425 N421 C426 C451 -33.1(13) . .
N422 N421 C426 C451 150.4(7) . .
C433 C431 C432 C432 5.2(10) . 6
C432 C431 C433 C451 178.4(8) . .
C432 C431 C433 C433 -5.2(10) . 6
C441 C441 C442 C443 0.2(11) 6 .
C441 C442 C443 C451 -174.8(8) . .
C441 C442 C443 C443 -0.2(11) . 6
C442 C443 C451 C433 178.1(7) . .
C443 C443 C451 C433 3.5(8) 6 .
C442 C443 C451 C426 0.9(11) . .
C443 C443 C451 C426 -173.7(4) 6 .
C431 C433 C451 C443 172.9(7) . .
C433 C433 C451 C443 -3.5(8) 6 .
C431 C433 C451 C426 -10.2(11) . .
C433 C433 C451 C426 173.5(5) 6 .
N421 C426 C451 C443 -66.6(8) . .
N421 C426 C451 C433 116.2(8) . .
N161 Cu2 N511 C512 -13.1(17) . .
N411 Cu2 N511 C512 105.7(6) . .
N172 Cu2 N511 C512 -83.0(5) . .
N422 Cu2 N511 C512 -177.8(5) . .
N522 Cu2 N511 C512 4.2(5) . .
N161 Cu2 N511 C516 169.8(13) . .
N411 Cu2 N511 C516 -71.4(5) . .
N172 Cu2 N511 C516 99.9(5) . .
N422 Cu2 N511 C516 5.1(6) . .
N522 Cu2 N511 C516 -173.0(6) . .
C516 N511 C512 C513 -2.4(10) . .
Cu2 N511 C512 C513 -179.6(6) . .
C516 N511 C512 C523 177.0(7) . .
Cu2 N511 C512 C523 -0.2(9) . .
N511 C512 C513 C514 -1.1(12) . .
C523 C512 C513 C514 179.5(8) . .
C512 C513 C514 C515 2.4(13) . .
C513 C514 C515 C516 -0.1(13) . .
C512 N511 C516 C515 4.8(11) . .
Cu2 N511 C516 C515 -178.0(6) . .
C514 C515 C516 N511 -3.6(12) . .
C525 N521 N522 C523 -1.1(8) . .
C261 N521 N522 C523 171.4(6) 2_656 .
C525 N521 N522 Cu2 155.2(8) . .
C261 N521 N522 Cu2 -32.3(11) 2_656 .
N511 Cu2 N522 C523 -7.7(5) . .
N161 Cu2 N522 C523 169.2(5) . .
N411 Cu2 N522 C523 -96.0(5) . .
N172 Cu2 N522 C523 90.2(5) . .
N422 Cu2 N522 C523 -26(3) . .
N511 Cu2 N522 N521 -162.9(10) . .
N161 Cu2 N522 N521 14.0(9) . .
N411 Cu2 N522 N521 108.9(9) . .
N172 Cu2 N522 N521 -64.9(9) . .
N422 Cu2 N522 N521 179(84) . .
N521 N522 C523 C524 2.7(8) . .
Cu2 N522 C523 C524 -163.8(5) . .
N521 N522 C523 C512 176.4(6) . .
Cu2 N522 C523 C512 10.0(8) . .
N511 C512 C523 N522 -7.5(10) . .
C513 C512 C523 N522 171.9(7) . .
N511 C512 C523 C524 164.9(8) . .
C513 C512 C523 C524 -15.7(13) . .
N522 C523 C524 C525 -3.5(10) . .
C512 C523 C524 C525 -176.1(8) . .
C523 C524 C525 N521 2.5(10) . .
N522 N521 C525 C524 -1.0(10) . .
C261 N521 C525 C524 -172.5(7) 2_656 .
