#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:00:06 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557229.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_1557229
loop_
_publ_author_name
'Li, Chengjie'
'Zhang, Kai'
'Ishida, Masatoshi'
'Li, Qizhao'
'Shimomura, Keito'
'Baryshnikov, Glib'
'Li, Xin'
'Savage, Mathew'
'Wu, Xin-Yan'
'Yang, Sihai'
'Furuta, Hiroyuki'
'Xie, Yongshu'
_publ_section_title
;
 Tripyrrin-armed isosmaragdyrins: synthesis, heterodinuclear coordination,
 and protonation-triggered helical inversion
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2790
_journal_page_last               2795
_journal_paper_doi               10.1039/C9SC06197E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C89 H18 Cu F40 N8 Ni O3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C89.5 H19 Cl Cu F40 N8 Ni O3'
_chemical_formula_weight         2171.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-16 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.886(3)
_cell_length_b                   13.8742(13)
_cell_length_c                   28.061(3)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.71
_cell_measurement_theta_min      3.16
_cell_volume                     16210(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.2250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.700
_diffrn_reflns_theta_max         62.700
_diffrn_reflns_theta_min         3.167
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.7091
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8560
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1294
_refine_ls_number_reflns         12994
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3942
_reflns_number_total             12994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc06197e2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1557228--1557232.cif.

 Adding full bibliography for 1557228--1557232.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C89.50 H19 Cl Cu F40 N8 Ni O3'
_cod_database_code               1557229
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.59514(3) 0.71130(10) 0.31554(5) 0.0551(4) Uani 1 1 d . . .
Ni1 Ni 0.69762(3) 0.70164(11) 0.32340(6) 0.0492(4) Uani 1 1 d . . .
F1 F 0.80526(12) 0.4774(5) 0.4012(2) 0.088(2) Uani 1 1 d . . .
F2 F 0.84705(15) 0.3496(6) 0.4710(3) 0.130(3) Uani 1 1 d . . .
F3 F 0.83552(17) 0.2572(6) 0.5444(3) 0.142(3) Uani 1 1 d . . .
F4 F 0.78136(15) 0.2942(5) 0.5473(2) 0.110(3) Uani 1 1 d . . .
F5 F 0.73876(13) 0.4234(4) 0.4780(2) 0.0826(19) Uani 1 1 d . . .
F6 F 0.73424(13) 0.7001(4) 0.1646(2) 0.0758(17) Uani 1 1 d . . .
F7 F 0.72891(14) 0.6387(5) 0.0715(2) 0.101(2) Uani 1 1 d . . .
F8 F 0.68397(14) 0.5029(5) 0.0104(2) 0.104(2) Uani 1 1 d . . .
F9 F 0.64624(14) 0.4261(5) 0.0481(2) 0.101(2) Uani 1 1 d . . .
F10 F 0.65178(12) 0.4862(4) 0.1429(2) 0.0797(18) Uani 1 1 d . . .
F11 F 0.64063(14) 1.0365(5) 0.2919(3) 0.103(2) Uani 1 1 d . . .
F12 F 0.62562(16) 1.2193(5) 0.2598(3) 0.132(3) Uani 1 1 d . . .
F13 F 0.65952(19) 1.3185(5) 0.2232(3) 0.141(3) Uani 1 1 d . . .
F14 F 0.71223(18) 1.2359(5) 0.2249(3) 0.126(3) Uani 1 1 d . . .
F15 F 0.72693(15) 1.0529(4) 0.2574(3) 0.090(2) Uani 1 1 d . . .
F16 F 0.64452(13) 0.8738(4) 0.4327(2) 0.088(2) Uani 1 1 d . . .
F17 F 0.63747(16) 0.9070(6) 0.5197(3) 0.130(3) Uani 1 1 d . . .
F18 F 0.67508(18) 0.8130(6) 0.6146(3) 0.158(4) Uani 1 1 d . . .
F19 F 0.72135(18) 0.6866(6) 0.6235(2) 0.142(4) Uani 1 1 d . . .
F20 F 0.72754(14) 0.6557(5) 0.5343(2) 0.096(2) Uani 1 1 d . . .
F21 F 0.52258(14) 0.7701(5) 0.1020(3) 0.110(3) Uani 1 1 d . U .
F22 F 0.5045(2) 0.8572(7) 0.0052(3) 0.206(5) Uani 1 1 d . U .
F23 F 0.5450(3) 0.9896(7) -0.0019(3) 0.217(5) Uani 1 1 d . U .
F24 F 0.6019(2) 1.0308(6) 0.0854(4) 0.178(4) Uani 1 1 d . U .
F25 F 0.61754(16) 0.9509(5) 0.1810(3) 0.117(3) Uani 1 1 d . U .
F26 F 0.51209(13) 0.9083(4) 0.3650(2) 0.0832(19) Uani 1 1 d . . .
F27 F 0.49271(15) 1.0710(5) 0.3903(2) 0.105(2) Uani 1 1 d . . .
F28 F 0.52780(17) 1.2338(5) 0.4113(3) 0.132(3) Uani 1 1 d . . .
F29 F 0.58441(18) 1.2289(5) 0.4098(3) 0.148(3) Uani 1 1 d . . .
F30 F 0.60519(16) 1.0663(5) 0.3888(3) 0.110(3) Uani 1 1 d . . .
F31 F 0.51979(12) 0.5481(5) 0.4016(2) 0.090(2) Uani 1 1 d . . .
F32 F 0.51289(15) 0.4342(6) 0.4728(2) 0.115(3) Uani 1 1 d . . .
F33 F 0.56079(17) 0.3171(5) 0.5398(2) 0.125(3) Uani 1 1 d . . .
F34 F 0.61495(17) 0.3066(5) 0.5346(3) 0.130(3) Uani 1 1 d . . .
F35 F 0.62170(13) 0.4159(5) 0.4599(2) 0.095(2) Uani 1 1 d . . .
F36 F 0.54809(15) 0.5183(5) 0.1497(3) 0.108(2) Uani 1 1 d . . .
F37 F 0.57096(18) 0.4627(6) 0.0833(3) 0.150(3) Uani 1 1 d . . .
F38 F 0.5825(2) 0.2745(7) 0.0754(3) 0.180(4) Uani 1 1 d . . .
F39 F 0.57099(19) 0.1433(6) 0.1334(3) 0.156(3) Uani 1 1 d . . .
F40 F 0.54775(16) 0.1969(5) 0.1997(3) 0.108(2) Uani 1 1 d . . .
N1 N 0.71421(15) 0.5922(5) 0.3067(3) 0.0467(19) Uani 1 1 d . . .
N2 N 0.69641(17) 0.7708(5) 0.2646(3) 0.052(2) Uani 1 1 d . . .
N3 N 0.69512(17) 0.8142(6) 0.3571(3) 0.056(2) Uani 1 1 d . . .
N4 N 0.67766(15) 0.6312(5) 0.3576(3) 0.0437(18) Uani 1 1 d . . .
N5 N 0.61039(16) 0.6868(5) 0.2655(3) 0.049(2) Uani 1 1 d . . .
N6 N 0.57796(17) 0.8353(5) 0.2840(3) 0.051(2) Uani 1 1 d . . .
N7 N 0.57923(16) 0.7202(6) 0.3662(3) 0.053(2) Uani 1 1 d . . .
N8 N 0.55157(16) 0.4555(5) 0.3058(3) 0.057(2) Uani 1 1 d . . .
H8N H 0.5342 0.4435 0.3066 0.068 Uiso 1 1 calc R U .
O1 O 0.74722(14) 0.6084(5) 0.4242(2) 0.0628(19) Uani 1 1 d . . .
O2 O 0.50612(15) 0.3751(6) 0.1991(3) 0.085(2) Uani 1 1 d . . .
O3 O 0.65832(13) 0.4767(4) 0.3113(2) 0.0504(16) Uani 1 1 d . . .
C1 C 0.7478(2) 0.5342(7) 0.4003(3) 0.053(3) Uani 1 1 d . . .
C2 C 0.7314(2) 0.5197(7) 0.3428(4) 0.053(3) Uani 1 1 d . . .
C3 C 0.7359(2) 0.4425(8) 0.3149(4) 0.067(3) Uani 1 1 d . . .
H3 H 0.7464 0.3847 0.3300 0.080 Uiso 1 1 calc R U .
C4 C 0.7215(2) 0.4698(7) 0.2605(4) 0.060(3) Uani 1 1 d . . .
H4 H 0.7204 0.4328 0.2320 0.072 Uiso 1 1 calc R U .
C5 C 0.7088(2) 0.5634(7) 0.2554(4) 0.053(3) Uani 1 1 d . . .
C6 C 0.6972(2) 0.6313(7) 0.2111(4) 0.053(3) Uani 1 1 d . . .
C7 C 0.6920(2) 0.7243(7) 0.2165(4) 0.056(3) Uani 1 1 d . . .
C8 C 0.6815(2) 0.8004(7) 0.1749(4) 0.061(3) Uani 1 1 d . . .
H8 H 0.6761 0.7906 0.1385 0.073 Uiso 1 1 calc R U .
C9 C 0.6808(2) 0.8860(7) 0.1964(4) 0.066(3) Uani 1 1 d . . .
H9 H 0.6754 0.9454 0.1788 0.079 Uiso 1 1 calc R U .
C10 C 0.6903(2) 0.8660(7) 0.2531(4) 0.059(3) Uani 1 1 d . . .
C11 C 0.6920(2) 0.9357(6) 0.2920(3) 0.054(3) Uani 1 1 d . . .
C12 C 0.6974(2) 0.9074(7) 0.3432(4) 0.060(3) Uani 1 1 d . . .
C13 C 0.7038(2) 0.9709(7) 0.3889(3) 0.069(3) Uani 1 1 d . . .
H13 H 0.7063 1.0375 0.3899 0.083 Uiso 1 1 calc R U .
C14 C 0.7055(2) 0.9151(7) 0.4294(4) 0.062(3) Uani 1 1 d . . .
H14 H 0.7105 0.9354 0.4643 0.075 Uiso 1 1 calc R U .
C15 C 0.6980(2) 0.8165(8) 0.4083(4) 0.060(3) Uani 1 1 d . . .
C16 C 0.6896(2) 0.7445(7) 0.4314(3) 0.054(3) Uani 1 1 d . . .
C17 C 0.6739(2) 0.6606(7) 0.3989(3) 0.048(2) Uani 1 1 d . . .
C18 C 0.64625(19) 0.6150(6) 0.3983(3) 0.053(3) Uani 1 1 d . . .
H18 H 0.6405 0.6222 0.4253 0.063 Uiso 1 1 calc R U .
C19 C 0.63047(19) 0.5613(6) 0.3531(3) 0.045(2) Uani 1 1 d . . .
C20 C 0.6495(2) 0.5657(6) 0.3227(3) 0.044(2) Uani 1 1 d . . .
C21 C 0.62988(19) 0.6153(7) 0.2681(3) 0.046(2) Uani 1 1 d . . .
C22 C 0.62954(19) 0.6051(7) 0.2184(3) 0.054(3) Uani 1 1 d . . .
H22 H 0.6406 0.5591 0.2100 0.065 Uiso 1 1 calc R U .
C23 C 0.6100(2) 0.6755(7) 0.1844(3) 0.058(3) Uani 1 1 d . . .
H23 H 0.6052 0.6858 0.1484 0.069 Uiso 1 1 calc R U .
C24 C 0.5980(2) 0.7311(7) 0.2140(3) 0.052(3) Uani 1 1 d . . .
C25 C 0.5804(2) 0.8158(7) 0.1990(3) 0.055(3) Uani 1 1 d . . .
C26 C 0.5718(2) 0.8662(8) 0.2330(4) 0.064(3) Uani 1 1 d . . .
C27 C 0.5583(2) 0.9622(7) 0.2245(4) 0.068(3) Uani 1 1 d . . .
H27 H 0.5526 1.0010 0.1940 0.081 Uiso 1 1 calc R U .
C28 C 0.5554(2) 0.9855(8) 0.2685(4) 0.080(4) Uani 1 1 d . . .
H28 H 0.5467 1.0419 0.2737 0.096 Uiso 1 1 calc R U .
C29 C 0.5685(2) 0.9046(7) 0.3061(4) 0.066(3) Uani 1 1 d . . .
C30 C 0.5685(2) 0.8928(7) 0.3563(4) 0.058(3) Uani 1 1 d . . .
C31 C 0.5744(2) 0.8079(7) 0.3844(3) 0.053(3) Uani 1 1 d . . .
C32 C 0.5732(2) 0.7911(7) 0.4345(3) 0.061(3) Uani 1 1 d . . .
H32 H 0.5708 0.8382 0.4558 0.073 Uiso 1 1 calc R U .
C33 C 0.57611(19) 0.6968(7) 0.4447(3) 0.052(2) Uani 1 1 d . . .
H33 H 0.5766 0.6669 0.4747 0.062 Uiso 1 1 calc R U .
C34 C 0.5784(2) 0.6484(7) 0.4003(3) 0.052(3) Uani 1 1 d . . .
C35 C 0.5763(2) 0.5518(7) 0.3912(3) 0.049(2) Uani 1 1 d . . .
C36 C 0.5766(2) 0.5071(6) 0.3445(3) 0.048(2) Uani 1 1 d . . .
C37 C 0.6006(2) 0.5100(6) 0.3284(3) 0.048(2) Uani 1 1 d . . .
C38 C 0.5878(2) 0.4582(6) 0.2791(3) 0.053(3) Uani 1 1 d . . .
H38 H 0.5982 0.4481 0.2591 0.063 Uiso 1 1 calc R U .
C39 C 0.5576(2) 0.4244(7) 0.2646(4) 0.054(3) Uani 1 1 d . . .
C40 C 0.5340(2) 0.3853(8) 0.2127(4) 0.063(3) Uani 1 1 d . . .
C41 C 0.7701(2) 0.4542(7) 0.4353(4) 0.058(3) Uani 1 1 d . . .
C42 C 0.7986(3) 0.4319(8) 0.4373(4) 0.071(3) Uani 1 1 d . . .
C43 C 0.8202(3) 0.3650(9) 0.4728(5) 0.088(4) Uani 1 1 d . . .
C44 C 0.8141(4) 0.3192(11) 0.5098(6) 0.105(5) Uani 1 1 d . . .
C45 C 0.7870(3) 0.3393(9) 0.5105(4) 0.070(3) Uani 1 1 d . . .
C46 C 0.7651(3) 0.4057(8) 0.4738(4) 0.068(3) Uani 1 1 d . . .
C47 C 0.6933(2) 0.5939(7) 0.1582(4) 0.061(3) Uani 1 1 d . . .
C48 C 0.7120(2) 0.6318(8) 0.1374(4) 0.060(3) Uani 1 1 d . . .
C49 C 0.7092(3) 0.6009(9) 0.0880(4) 0.068(3) Uani 1 1 d . . .
C50 C 0.6872(3) 0.5313(9) 0.0591(4) 0.071(4) Uani 1 1 d . . .
C51 C 0.6686(2) 0.4946(8) 0.0782(4) 0.066(3) Uani 1 1 d . . .
C52 C 0.6716(2) 0.5250(8) 0.1272(4) 0.063(3) Uani 1 1 d . . .
C53 C 0.6849(3) 1.0364(7) 0.2755(4) 0.060(3) Uani 1 1 d . . .
C54 C 0.6598(3) 1.0841(8) 0.2767(5) 0.074(3) Uani 1 1 d . . .
C55 C 0.6512(3) 1.1779(10) 0.2601(5) 0.085(4) Uani 1 1 d . . .
C56 C 0.6679(3) 1.2279(9) 0.2404(5) 0.090(4) Uani 1 1 d . . .
C57 C 0.6942(3) 1.1882(8) 0.2411(4) 0.078(4) Uani 1 1 d . . .
C58 C 0.7015(3) 1.0929(8) 0.2576(4) 0.073(3) Uani 1 1 d . . .
C59 C 0.6861(2) 0.7630(7) 0.4805(4) 0.055(3) Uani 1 1 d . . .
C60 C 0.6640(2) 0.8266(8) 0.4797(4) 0.066(3) Uani 1 1 d . . .
C61 C 0.6607(3) 0.8424(10) 0.5256(6) 0.091(4) Uani 1 1 d . . .
C62 C 0.6800(4) 0.7921(12) 0.5722(5) 0.096(5) Uani 1 1 d . . .
C63 C 0.7031(3) 0.7296(12) 0.5784(5) 0.104(5) Uani 1 1 d . . .
C64 C 0.7049(3) 0.7193(8) 0.5299(4) 0.073(3) Uani 1 1 d . . .
C65 C 0.5696(3) 0.8574(8) 0.1427(4) 0.070(3) Uani 1 1 d . U .
C66 C 0.5421(3) 0.8350(10) 0.0977(5) 0.089(4) Uani 1 1 d . U .
C67 C 0.5313(4) 0.8785(12) 0.0474(6) 0.118(5) Uani 1 1 d . U .
C68 C 0.5535(5) 0.9441(13) 0.0467(5) 0.127(5) Uani 1 1 d . U .
C69 C 0.5813(4) 0.9674(10) 0.0875(6) 0.109(4) Uani 1 1 d . U .
C70 C 0.5903(3) 0.9231(8) 0.1379(4) 0.071(3) Uani 1 1 d . U .
C71 C 0.5602(3) 0.9801(8) 0.3764(4) 0.062(3) Uani 1 1 d . . .
C72 C 0.5314(3) 0.9857(7) 0.3775(4) 0.059(3) Uani 1 1 d . . .
C73 C 0.5212(3) 1.0725(10) 0.3890(4) 0.082(4) Uani 1 1 d . . .
C74 C 0.5386(3) 1.1514(10) 0.4016(5) 0.091(4) Uani 1 1 d . . .
C75 C 0.5659(3) 1.1511(10) 0.3987(6) 0.096(4) Uani 1 1 d . . .
C76 C 0.5768(4) 1.0639(10) 0.3889(5) 0.094(4) Uani 1 1 d . . .
C77 C 0.5711(2) 0.4864(6) 0.4282(4) 0.047(2) Uani 1 1 d . . .
C78 C 0.5437(2) 0.4873(8) 0.4339(4) 0.066(3) Uani 1 1 d . . .
C79 C 0.5406(3) 0.4290(10) 0.4716(5) 0.080(4) Uani 1 1 d . . .
C80 C 0.5655(3) 0.3728(9) 0.5047(4) 0.075(4) Uani 1 1 d . . .
C81 C 0.5920(4) 0.3671(10) 0.5021(5) 0.097(5) Uani 1 1 d . . .
C82 C 0.5944(3) 0.4219(8) 0.4626(4) 0.069(3) Uani 1 1 d . . .
C83 C 0.5466(2) 0.3587(8) 0.1754(4) 0.055(3) Uani 1 1 d . . .
C84 C 0.5529(3) 0.4239(9) 0.1451(5) 0.076(4) Uani 1 1 d . . .
C85 C 0.5645(3) 0.3928(13) 0.1105(5) 0.102(5) Uani 1 1 d . . .
C86 C 0.5707(4) 0.3008(13) 0.1070(6) 0.114(5) Uani 1 1 d . . .
C87 C 0.5639(3) 0.2353(10) 0.1367(6) 0.097(5) Uani 1 1 d . . .
C88 C 0.5527(2) 0.2652(8) 0.1702(4) 0.069(3) Uani 1 1 d . . .
C89 C 0.67346(19) 0.4118(6) 0.3576(3) 0.065(3) Uani 1 1 d . . .
H89A H 0.6869 0.4479 0.3902 0.098 Uiso 1 1 calc R U .
H89B H 0.6863 0.3657 0.3514 0.098 Uiso 1 1 calc R U .
H89C H 0.6573 0.3786 0.3619 0.098 Uiso 1 1 calc R U .
Cl1 Cl 0.48487(9) 0.6571(3) 0.28326(13) 0.1380(15) Uani 1 1 d . . .
C90 C 0.5000 0.7274(11) 0.2500 0.099(6) Uani 1 2 d S T P
H90A H 0.5169 0.7685 0.2765 0.119 Uiso 0.5 1 calc R U P
H90B H 0.4831 0.7685 0.2235 0.119 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N5 Cu1 N7 173.4(3) . .
N5 Cu1 N6 93.0(3) . .
N7 Cu1 N6 92.7(3) . .
N3 Ni1 N1 161.3(3) . .
N3 Ni1 N2 92.1(3) . .
N1 Ni1 N2 91.5(3) . .
N3 Ni1 N4 90.0(3) . .
N1 Ni1 N4 95.1(3) . .
N2 Ni1 N4 152.6(3) . .
C2 N1 C5 106.9(8) . .
C2 N1 Ni1 125.5(6) . .
C5 N1 Ni1 127.3(6) . .
C10 N2 C7 107.7(8) . .
C10 N2 Ni1 127.8(7) . .
C7 N2 Ni1 121.9(6) . .
C12 N3 C15 107.1(8) . .
C12 N3 Ni1 127.8(7) . .
C15 N3 Ni1 123.6(7) . .
C17 N4 C20 106.8(7) . .
C17 N4 Ni1 126.7(6) . .
C20 N4 Ni1 119.0(5) . .
C21 N5 C24 108.1(8) . .
C21 N5 Cu1 127.0(6) . .
C24 N5 Cu1 123.9(6) . .
C29 N6 C26 108.1(8) . .
C29 N6 Cu1 126.5(7) . .
C26 N6 Cu1 125.3(7) . .
C31 N7 C34 108.0(8) . .
C31 N7 Cu1 121.9(7) . .
C34 N7 Cu1 128.2(6) . .
C36 N8 C39 111.4(8) . .
C36 N8 H8N 124.3 . .
C39 N8 H8N 124.3 . .
C20 O3 C89 114.9(6) . .
O1 C1 C2 126.1(9) . .
O1 C1 C41 117.0(8) . .
C2 C1 C41 116.7(9) . .
N1 C2 C3 110.3(8) . .
N1 C2 C1 121.8(9) . .
C3 C2 C1 126.4(9) . .
C4 C3 C2 106.1(9) . .
C4 C3 H3 126.9 . .
C2 C3 H3 126.9 . .
C3 C4 C5 108.5(9) . .
C3 C4 H4 125.7 . .
C5 C4 H4 125.7 . .
N1 C5 C4 108.1(8) . .
N1 C5 C6 120.3(9) . .
C4 C5 C6 130.7(9) . .
C7 C6 C5 123.3(9) . .
C7 C6 C47 120.6(9) . .
C5 C6 C47 116.0(9) . .
C6 C7 N2 126.9(9) . .
C6 C7 C8 127.9(9) . .
N2 C7 C8 105.2(8) . .
C9 C8 C7 110.7(9) . .
C9 C8 H8 124.6 . .
C7 C8 H8 124.6 . .
C8 C9 C10 105.1(9) . .
C8 C9 H9 127.4 . .
C10 C9 H9 127.4 . .
N2 C10 C11 123.6(9) . .
N2 C10 C9 111.2(9) . .
C11 C10 C9 125.2(9) . .
C12 C11 C10 120.7(9) . .
C12 C11 C53 119.8(9) . .
C10 C11 C53 119.3(8) . .
N3 C12 C11 124.3(10) . .
N3 C12 C13 109.3(9) . .
C11 C12 C13 126.2(10) . .
C14 C13 C12 107.1(9) . .
C14 C13 H13 126.5 . .
C12 C13 H13 126.5 . .
C13 C14 C15 107.2(9) . .
C13 C14 H14 126.4 . .
C15 C14 H14 126.4 . .
C16 C15 N3 125.6(10) . .
C16 C15 C14 124.4(9) . .
N3 C15 C14 108.9(9) . .
C15 C16 C17 118.5(9) . .
C15 C16 C59 120.7(9) . .
C17 C16 C59 117.5(9) . .
N4 C17 C16 123.3(9) . .
N4 C17 C18 111.8(8) . .
C16 C17 C18 123.1(9) . .
C19 C18 C17 109.7(8) . .
C19 C18 H18 125.1 . .
C17 C18 H18 125.1 . .
C18 C19 C37 134.2(9) . .
C18 C19 C20 107.0(8) . .
C37 C19 C20 118.6(7) . .
O3 C20 C21 106.2(7) . .
O3 C20 N4 114.0(7) . .
C21 C20 N4 107.0(7) . .
O3 C20 C19 115.1(7) . .
C21 C20 C19 109.9(7) . .
N4 C20 C19 104.4(6) . .
N5 C21 C22 110.9(8) . .
N5 C21 C20 117.4(7) . .
C22 C21 C20 131.5(9) . .
C23 C22 C21 107.0(9) . .
C23 C22 H22 126.5 . .
C21 C22 H22 126.5 . .
C22 C23 C24 108.1(8) . .
C22 C23 H23 125.9 . .
C24 C23 H23 125.9 . .
C25 C24 N5 124.7(9) . .
C25 C24 C23 129.4(9) . .
N5 C24 C23 105.7(8) . .
C24 C25 C26 123.8(9) . .
C24 C25 C65 118.8(9) . .
C26 C25 C65 117.3(9) . .
N6 C26 C25 124.7(10) . .
N6 C26 C27 107.8(9) . .
C25 C26 C27 127.3(9) . .
C28 C27 C26 108.0(9) . .
C28 C27 H27 126.0 . .
C26 C27 H27 126.0 . .
C27 C28 C29 106.1(10) . .
C27 C28 H28 127.0 . .
C29 C28 H28 127.0 . .
N6 C29 C30 122.9(10) . .
N6 C29 C28 109.9(9) . .
C30 C29 C28 126.8(10) . .
C31 C30 C29 124.9(9) . .
C31 C30 C71 120.3(9) . .
C29 C30 C71 114.8(9) . .
C30 C31 N7 124.7(9) . .
C30 C31 C32 126.9(9) . .
N7 C31 C32 108.0(8) . .
C33 C32 C31 108.3(9) . .
C33 C32 H32 125.8 . .
C31 C32 H32 125.8 . .
C32 C33 C34 108.2(8) . .
C32 C33 H33 125.9 . .
C34 C33 H33 125.9 . .
C35 C34 N7 126.8(9) . .
C35 C34 C33 125.7(10) . .
N7 C34 C33 107.1(8) . .
C34 C35 C36 123.8(9) . .
C34 C35 C77 119.5(9) . .
C36 C35 C77 116.5(8) . .
N8 C36 C37 107.0(8) . .
N8 C36 C35 123.1(8) . .
C37 C36 C35 129.8(8) . .
C38 C37 C36 105.5(8) . .
C38 C37 C19 125.4(8) . .
C36 C37 C19 128.9(8) . .
C39 C38 C37 110.6(9) . .
C39 C38 H38 124.7 . .
C37 C38 H38 124.7 . .
C38 C39 N8 105.5(8) . .
C38 C39 C40 127.8(9) . .
N8 C39 C40 125.3(8) . .
O2 C40 C39 124.1(9) . .
O2 C40 C83 121.3(9) . .
C39 C40 C83 114.6(8) . .
C42 C41 C46 114.1(10) . .
C42 C41 C1 124.0(10) . .
C46 C41 C1 121.4(10) . .
F1 C42 C41 117.3(10) . .
F1 C42 C43 118.9(11) . .
C41 C42 C43 123.8(12) . .
F2 C43 C44 122.0(12) . .
F2 C43 C42 118.3(14) . .
C44 C43 C42 119.7(12) . .
F3 C44 C45 122.1(15) . .
F3 C44 C43 118.6(14) . .
C45 C44 C43 119.3(14) . .
C44 C45 F4 118.6(13) . .
C44 C45 C46 120.5(13) . .
F4 C45 C46 120.9(12) . .
F5 C46 C41 120.6(10) . .
F5 C46 C45 116.7(11) . .
C41 C46 C45 122.6(11) . .
C52 C47 C48 116.3(9) . .
C52 C47 C6 124.0(10) . .
C48 C47 C6 119.7(9) . .
F6 C48 C47 121.4(9) . .
F6 C48 C49 116.2(10) . .
C47 C48 C49 122.4(10) . .
F7 C49 C50 122.5(10) . .
F7 C49 C48 118.9(11) . .
C50 C49 C48 118.5(11) . .
C51 C50 F8 121.6(11) . .
C51 C50 C49 120.0(10) . .
F8 C50 C49 118.4(11) . .
C50 C51 F9 119.1(10) . .
C50 C51 C52 121.3(11) . .
F9 C51 C52 119.6(10) . .
F10 C52 C47 120.7(10) . .
F10 C52 C51 117.7(10) . .
C47 C52 C51 121.5(11) . .
C58 C53 C54 113.7(10) . .
C58 C53 C11 125.2(11) . .
C54 C53 C11 121.1(11) . .
F11 C54 C55 115.5(12) . .
F11 C54 C53 120.2(11) . .
C55 C54 C53 124.2(13) . .
F12 C55 C56 119.6(13) . .
F12 C55 C54 121.6(14) . .
C56 C55 C54 118.7(14) . .
F13 C56 C57 119.7(15) . .
F13 C56 C55 119.5(14) . .
C57 C56 C55 120.7(13) . .
F14 C57 C56 122.9(12) . .
F14 C57 C58 119.1(14) . .
C56 C57 C58 118.0(13) . .
F15 C58 C53 117.1(11) . .
F15 C58 C57 118.3(12) . .
C53 C58 C57 124.6(12) . .
C60 C59 C64 114.9(10) . .
C60 C59 C16 122.4(10) . .
C64 C59 C16 122.7(11) . .
F16 C60 C59 119.0(10) . .
F16 C60 C61 119.2(11) . .
C59 C60 C61 121.8(11) . .
C62 C61 F17 125.0(13) . .
C62 C61 C60 118.4(12) . .
F17 C61 C60 116.6(13) . .
C63 C62 F18 120.9(14) . .
C63 C62 C61 125.2(14) . .
F18 C62 C61 113.9(15) . .
F19 C63 C62 123.0(14) . .
F19 C63 C64 124.8(15) . .
C62 C63 C64 112.2(14) . .
F20 C64 C59 118.7(11) . .
F20 C64 C63 113.8(12) . .
C59 C64 C63 127.5(13) . .
C66 C65 C70 118.3(12) . .
C66 C65 C25 124.4(12) . .
C70 C65 C25 117.2(10) . .
C65 C66 F21 118.4(12) . .
C65 C66 C67 124.1(15) . .
F21 C66 C67 117.3(14) . .
F22 C67 C66 123.0(18) . .
F22 C67 C68 123.7(16) . .
C66 C67 C68 113.2(15) . .
C69 C68 F23 115.8(19) . .
C69 C68 C67 126.9(16) . .
F23 C68 C67 117.2(16) . .
C68 C69 F24 125.4(16) . .
C68 C69 C70 116.9(16) . .
F24 C69 C70 117.7(15) . .
F25 C70 C65 121.7(11) . .
F25 C70 C69 117.8(13) . .
C65 C70 C69 120.3(13) . .
C76 C71 C72 113.9(11) . .
C76 C71 C30 124.9(11) . .
C72 C71 C30 120.8(11) . .
F26 C72 C73 118.4(11) . .
F26 C72 C71 120.6(10) . .
C73 C72 C71 121.0(11) . .
C74 C73 F27 120.5(12) . .
C74 C73 C72 122.2(13) . .
F27 C73 C72 117.2(13) . .
C73 C74 F28 120.7(14) . .
C73 C74 C75 119.0(13) . .
F28 C74 C75 119.9(14) . .
F29 C75 C74 122.4(14) . .
F29 C75 C76 118.4(13) . .
C74 C75 C76 118.8(14) . .
C71 C76 F30 118.6(12) . .
C71 C76 C75 124.5(14) . .
F30 C76 C75 116.7(13) . .
C82 C77 C78 113.7(10) . .
C82 C77 C35 121.8(9) . .
C78 C77 C35 124.4(10) . .
F31 C78 C79 120.0(11) . .
F31 C78 C77 117.4(10) . .
C79 C78 C77 122.6(11) . .
C80 C79 F32 124.3(13) . .
C80 C79 C78 118.1(12) . .
F32 C79 C78 117.6(12) . .
C81 C80 C79 123.4(13) . .
C81 C80 F33 121.3(14) . .
C79 C80 F33 115.2(13) . .
C80 C81 F34 119.8(14) . .
C80 C81 C82 118.2(13) . .
F34 C81 C82 121.9(14) . .
F35 C82 C77 118.0(11) . .
F35 C82 C81 118.2(12) . .
C77 C82 C81 123.8(12) . .
C88 C83 C84 115.8(11) . .
C88 C83 C40 120.0(11) . .
C84 C83 C40 124.1(11) . .
F36 C84 C83 118.7(12) . .
F36 C84 C85 120.7(13) . .
C83 C84 C85 120.7(12) . .
C86 C85 F37 121.5(15) . .
C86 C85 C84 121.9(15) . .
F37 C85 C84 116.5(15) . .
F38 C86 C85 120.3(17) . .
F38 C86 C87 122.3(16) . .
C85 C86 C87 117.4(16) . .
F39 C87 C88 122.8(15) . .
F39 C87 C86 116.3(14) . .
C88 C87 C86 120.7(14) . .
C83 C88 C87 123.4(13) . .
C83 C88 F40 119.2(10) . .
C87 C88 F40 117.3(12) . .
O3 C89 H89A 109.5 . .
O3 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
O3 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
Cl1 C90 Cl1 111.7(9) . 2_655
Cl1 C90 H90A 109.3 . .
Cl1 C90 H90A 109.3 2_655 .
Cl1 C90 H90B 109.3 . .
Cl1 C90 H90B 109.3 2_655 .
H90A C90 H90B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.907(7) .
Cu1 N7 1.921(7) .
Cu1 N6 1.924(7) .
Ni1 N3 1.860(7) .
Ni1 N1 1.877(7) .
Ni1 N2 1.885(7) .
Ni1 N4 1.923(7) .
F1 C42 1.357(11) .
F2 C43 1.328(12) .
F3 C44 1.324(13) .
F4 C45 1.343(12) .
F5 C46 1.345(11) .
F6 C48 1.347(10) .
F7 C49 1.349(11) .
F8 C50 1.356(9) .
F9 C51 1.367(10) .
F10 C52 1.340(10) .
F11 C54 1.361(12) .
F12 C55 1.348(13) .
F13 C56 1.335(13) .
F14 C57 1.335(12) .
F15 C58 1.340(11) .
F16 C60 1.349(10) .
F17 C61 1.374(12) .
F18 C62 1.351(13) .
F19 C63 1.276(14) .
F20 C64 1.354(12) .
F21 C66 1.346(13) .
F22 C67 1.278(14) .
F23 C68 1.368(14) .
F24 C69 1.345(15) .
F25 C70 1.325(11) .
F26 C72 1.345(10) .
F27 C73 1.383(12) .
F28 C74 1.336(12) .
F29 C75 1.333(13) .
F30 C76 1.362(13) .
F31 C78 1.348(10) .
F32 C79 1.344(12) .
F33 C80 1.355(11) .
F34 C81 1.323(13) .
F35 C82 1.351(11) .
F36 C84 1.347(12) .
F37 C85 1.360(14) .
F38 C86 1.316(15) .
F39 C87 1.336(13) .
F40 C88 1.356(11) .
N1 C2 1.377(10) .
N1 C5 1.387(10) .
N2 C10 1.356(11) .
N2 C7 1.415(10) .
N3 C12 1.370(11) .
N3 C15 1.372(10) .
N4 C17 1.323(9) .
N4 C20 1.514(9) .
N5 C21 1.339(10) .
N5 C24 1.403(10) .
N6 C29 1.339(11) .
N6 C26 1.379(10) .
N7 C31 1.382(10) .
N7 C34 1.395(11) .
N8 C36 1.359(9) .
N8 C39 1.389(9) .
N8 H8N 0.8600 .
O1 C1 1.236(10) .
O2 C40 1.201(9) .
O3 C20 1.392(9) .
O3 C89 1.446(8) .
C1 C2 1.416(10) .
C1 C41 1.518(12) .
C2 C3 1.403(12) .
C3 C4 1.383(11) .
C3 H3 0.9300 .
C4 C5 1.411(12) .
C4 H4 0.9300 .
C5 C6 1.436(11) .
C6 C7 1.338(12) .
C6 C47 1.493(11) .
C7 C8 1.466(11) .
C8 C9 1.341(11) .
C8 H8 0.9300 .
C9 C10 1.448(11) .
C9 H9 0.9300 .
C10 C11 1.430(11) .
C11 C12 1.385(11) .
C11 C53 1.458(12) .
C12 C13 1.460(11) .
C13 C14 1.344(11) .
C13 H13 0.9300 .
C14 C15 1.464(12) .
C14 H14 0.9300 .
C15 C16 1.358(12) .
C16 C17 1.441(11) .
C16 C59 1.490(11) .
C17 C18 1.459(11) .
C18 C19 1.337(10) .
C18 H18 0.9300 .
C19 C37 1.432(10) .
C19 C20 1.528(10) .
C20 C21 1.511(10) .
C21 C22 1.394(10) .
C22 C23 1.363(11) .
C22 H22 0.9300 .
C23 C24 1.446(11) .
C23 H23 0.9300 .
C24 C25 1.384(11) .
C25 C26 1.396(12) .
C25 C65 1.514(12) .
C26 C27 1.450(12) .
C27 C28 1.348(12) .
C27 H27 0.9300 .
C28 C29 1.455(12) .
C28 H28 0.9300 .
C29 C30 1.415(12) .
C30 C31 1.368(12) .
C30 C71 1.473(12) .
C31 C32 1.454(11) .
C32 C33 1.331(11) .
C32 H32 0.9300 .
C33 C34 1.464(10) .
C33 H33 0.9300 .
C34 C35 1.359(12) .
C35 C36 1.458(11) .
C35 C77 1.488(11) .
C36 C37 1.427(11) .
C37 C38 1.402(10) .
C38 C39 1.377(10) .
C38 H38 0.9300 .
C39 C40 1.438(11) .
C40 C83 1.490(11) .
C41 C42 1.375(13) .
C41 C46 1.390(13) .
C42 C43 1.380(13) .
C43 C44 1.368(17) .
C44 C45 1.338(16) .
C45 C46 1.394(13) .
C47 C52 1.364(12) .
C47 C48 1.391(12) .
C48 C49 1.392(12) .
C49 C50 1.363(13) .
C50 C51 1.346(13) .
C51 C52 1.374(12) .
C53 C58 1.375(14) .
C53 C54 1.388(13) .
C54 C55 1.376(15) .
C55 C56 1.365(17) .
C56 C57 1.364(16) .
C57 C58 1.389(14) .
C59 C60 1.368(12) .
C59 C64 1.368(12) .
C60 C61 1.390(13) .
C61 C62 1.363(16) .
C62 C63 1.349(18) .
C63 C64 1.413(15) .
C65 C66 1.336(13) .
C65 C70 1.399(14) .
C66 C67 1.380(16) .
C67 C68 1.41(2) .
C68 C69 1.295(19) .
C69 C70 1.402(15) .
C71 C76 1.353(15) .
C71 C72 1.397(13) .
C72 C73 1.395(14) .
C73 C74 1.315(16) .
C74 C75 1.349(16) .
C75 C76 1.397(15) .
C77 C82 1.383(12) .
C77 C78 1.401(12) .
C78 C79 1.396(13) .
C79 C80 1.341(15) .
C80 C81 1.312(16) .
C81 C82 1.393(15) .
C83 C88 1.354(13) .
C83 C84 1.374(14) .
C84 C85 1.404(16) .
C85 C86 1.325(18) .
C86 C87 1.378(18) .
C87 C88 1.354(14) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
Cl1 C90 1.737(9) .
C90 Cl1 1.737(8) 2_655
C90 H90A 0.9700 .
C90 H90B 0.9700 .
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
N3 Ni1 N1 C2 56.0(14)
N2 Ni1 N1 C2 157.1(7)
N4 Ni1 N1 C2 -49.4(7)
N3 Ni1 N1 C5 -131.5(10)
N2 Ni1 N1 C5 -30.4(8)
N4 Ni1 N1 C5 123.0(7)
N3 Ni1 N2 C10 -9.3(9)
N1 Ni1 N2 C10 -171.0(8)
N4 Ni1 N2 C10 84.7(11)
N3 Ni1 N2 C7 -168.8(7)
N1 Ni1 N2 C7 29.5(7)
N4 Ni1 N2 C7 -74.8(10)
N1 Ni1 N3 C12 91.9(13)
N2 Ni1 N3 C12 -9.1(9)
N4 Ni1 N3 C12 -161.8(9)
N1 Ni1 N3 C15 -72.5(14)
N2 Ni1 N3 C15 -173.5(8)
N4 Ni1 N3 C15 33.8(8)
C5 N1 C2 C3 -2.7(11)
Ni1 N1 C2 C3 171.1(6)
C5 N1 C2 C1 164.4(9)
Ni1 N1 C2 C1 -21.9(13)
O1 C1 C2 N1 4.1(17)
C41 C1 C2 N1 -170.6(8)
O1 C1 C2 C3 168.9(10)
C41 C1 C2 C3 -5.8(16)
N1 C2 C3 C4 1.1(12)
C1 C2 C3 C4 -165.2(9)
C2 C3 C4 C5 0.8(12)
C2 N1 C5 C4 3.1(10)
Ni1 N1 C5 C4 -170.5(6)
C2 N1 C5 C6 -167.2(9)
Ni1 N1 C5 C6 19.3(13)
C3 C4 C5 N1 -2.5(11)
C3 C4 C5 C6 166.4(10)
N1 C5 C6 C7 1.9(16)
C4 C5 C6 C7 -165.9(10)
N1 C5 C6 C47 177.8(8)
C4 C5 C6 C47 10.1(16)
C5 C6 C7 N2 -0.4(17)
C47 C6 C7 N2 -176.2(9)
C5 C6 C7 C8 177.4(9)
C47 C6 C7 C8 1.6(17)
C10 N2 C7 C6 176.2(10)
Ni1 N2 C7 C6 -20.6(14)
C10 N2 C7 C8 -2.0(11)
Ni1 N2 C7 C8 161.1(6)
C6 C7 C8 C9 -176.1(10)
N2 C7 C8 C9 2.1(12)
C7 C8 C9 C10 -1.3(12)
C7 N2 C10 C11 179.2(9)
Ni1 N2 C10 C11 17.4(15)
C7 N2 C10 C9 1.3(12)
Ni1 N2 C10 C9 -160.5(6)
C8 C9 C10 N2 0.0(12)
C8 C9 C10 C11 -177.9(10)
N2 C10 C11 C12 -5.9(17)
C9 C10 C11 C12 171.8(9)
N2 C10 C11 C53 -180.0(10)
C9 C10 C11 C53 -2.4(17)
C15 N3 C12 C11 -172.4(10)
Ni1 N3 C12 C11 21.2(15)
C15 N3 C12 C13 3.4(12)
Ni1 N3 C12 C13 -163.0(6)
C10 C11 C12 N3 -13.5(17)
C53 C11 C12 N3 160.6(10)
C10 C11 C12 C13 171.4(10)
C53 C11 C12 C13 -14.6(18)
N3 C12 C13 C14 0.3(13)
C11 C12 C13 C14 176.1(10)
C12 C13 C14 C15 -3.7(12)
C12 N3 C15 C16 163.3(10)
Ni1 N3 C15 C16 -29.6(14)
C12 N3 C15 C14 -5.7(11)
Ni1 N3 C15 C14 161.5(6)
C13 C14 C15 C16 -163.2(10)
C13 C14 C15 N3 6.0(12)
N3 C15 C16 C17 -5.5(16)
C14 C15 C16 C17 161.8(9)
N3 C15 C16 C59 -164.6(9)
C14 C15 C16 C59 2.7(16)
C20 N4 C17 C16 -160.7(8)
Ni1 N4 C17 C16 -12.0(12)
C20 N4 C17 C18 4.4(10)
Ni1 N4 C17 C18 153.1(6)
C15 C16 C17 N4 26.9(14)
C59 C16 C17 N4 -173.3(8)
C15 C16 C17 C18 -136.6(10)
C59 C16 C17 C18 23.2(13)
N4 C17 C18 C19 -5.2(11)
C16 C17 C18 C19 159.9(8)
C17 C18 C19 C37 -172.0(9)
C17 C18 C19 C20 3.4(10)
C89 O3 C20 C21 -171.4(7)
C89 O3 C20 N4 71.0(9)
C89 O3 C20 C19 -49.7(10)
C17 N4 C20 O3 -128.6(8)
Ni1 N4 C20 O3 79.8(8)
C17 N4 C20 C21 114.3(8)
Ni1 N4 C20 C21 -37.3(8)
C17 N4 C20 C19 -2.2(9)
Ni1 N4 C20 C19 -153.8(5)
C18 C19 C20 O3 124.9(8)
C37 C19 C20 O3 -58.8(10)
C18 C19 C20 C21 -115.4(8)
C37 C19 C20 C21 60.9(11)
C18 C19 C20 N4 -0.9(9)
C37 C19 C20 N4 175.4(7)
C24 N5 C21 C22 -3.9(10)
Cu1 N5 C21 C22 165.1(6)
C24 N5 C21 C20 172.0(7)
Cu1 N5 C21 C20 -19.0(12)
O3 C20 C21 N5 159.4(7)
N4 C20 C21 N5 -78.4(9)
C19 C20 C21 N5 34.4(11)
O3 C20 C21 C22 -25.7(13)
N4 C20 C21 C22 96.5(11)
C19 C20 C21 C22 -150.7(9)
N5 C21 C22 C23 2.3(11)
C20 C21 C22 C23 -172.9(9)
C21 C22 C23 C24 0.3(11)
C21 N5 C24 C25 -170.9(9)
Cu1 N5 C24 C25 19.6(13)
C21 N5 C24 C23 3.9(10)
Cu1 N5 C24 C23 -165.5(6)
C22 C23 C24 C25 171.9(9)
C22 C23 C24 N5 -2.6(10)
N5 C24 C25 C26 -2.3(16)
C23 C24 C25 C26 -175.9(9)
N5 C24 C25 C65 177.5(9)
C23 C24 C25 C65 4.0(16)
C29 N6 C26 C25 175.7(10)
Cu1 N6 C26 C25 -7.2(15)
C29 N6 C26 C27 1.3(12)
Cu1 N6 C26 C27 178.4(6)
C24 C25 C26 N6 -4.3(17)
C65 C25 C26 N6 175.9(9)
C24 C25 C26 C27 169.0(10)
C65 C25 C26 C27 -10.8(17)
N6 C26 C27 C28 -2.3(13)
C25 C26 C27 C28 -176.5(10)
C26 C27 C28 C29 2.3(13)
C26 N6 C29 C30 173.9(10)
Cu1 N6 C29 C30 -3.2(15)
C26 N6 C29 C28 0.1(12)
Cu1 N6 C29 C28 -177.0(6)
C27 C28 C29 N6 -1.6(13)
C27 C28 C29 C30 -175.0(10)
N6 C29 C30 C31 -8.0(18)
C28 C29 C30 C31 164.6(11)
N6 C29 C30 C71 174.5(9)
C28 C29 C30 C71 -12.9(17)
C29 C30 C31 N7 -4.2(18)
C71 C30 C31 N7 173.2(9)
C29 C30 C31 C32 -176.8(10)
C71 C30 C31 C32 0.6(17)
C34 N7 C31 C30 -168.9(10)
Cu1 N7 C31 C30 25.4(14)
C34 N7 C31 C32 5.0(10)
Cu1 N7 C31 C32 -160.7(6)
C30 C31 C32 C33 171.6(10)
N7 C31 C32 C33 -2.0(11)
C31 C32 C33 C34 -1.6(11)
C31 N7 C34 C35 167.4(10)
Cu1 N7 C34 C35 -28.1(14)
C31 N7 C34 C33 -5.9(10)
Cu1 N7 C34 C33 158.6(6)
C32 C33 C34 C35 -168.7(9)
C32 C33 C34 N7 4.7(11)
N7 C34 C35 C36 3.9(16)
C33 C34 C35 C36 175.9(8)
N7 C34 C35 C77 -171.5(8)
C33 C34 C35 C77 0.5(15)
C39 N8 C36 C37 -0.3(11)
C39 N8 C36 C35 177.4(8)
C34 C35 C36 N8 -117.3(11)
C77 C35 C36 N8 58.2(12)
C34 C35 C36 C37 59.9(15)
C77 C35 C36 C37 -124.5(11)
N8 C36 C37 C38 0.2(10)
C35 C36 C37 C38 -177.4(9)
N8 C36 C37 C19 175.0(9)
C35 C36 C37 C19 -2.6(17)
C18 C19 C37 C38 178.7(10)
C20 C19 C37 C38 3.6(14)
C18 C19 C37 C36 4.9(18)
C20 C19 C37 C36 -170.2(9)
C36 C37 C38 C39 0.0(11)
C19 C37 C38 C39 -175.0(9)
C37 C38 C39 N8 -0.2(11)
C37 C38 C39 C40 166.6(10)
C36 N8 C39 C38 0.4(11)
C36 N8 C39 C40 -166.9(9)
C38 C39 C40 O2 -164.5(11)
N8 C39 C40 O2 -0.1(19)
C38 C39 C40 C83 14.8(17)
N8 C39 C40 C83 179.2(9)
O1 C1 C41 C42 -105.5(13)
C2 C1 C41 C42 69.7(14)
O1 C1 C41 C46 65.7(13)
C2 C1 C41 C46 -119.1(11)
C46 C41 C42 F1 -179.4(9)
C1 C41 C42 F1 -7.6(17)
C46 C41 C42 C43 2.2(17)
C1 C41 C42 C43 174.0(10)
F1 C42 C43 F2 1.7(18)
C41 C42 C43 F2 -179.9(11)
F1 C42 C43 C44 179.4(12)
C41 C42 C43 C44 -2(2)
F2 C43 C44 F3 0(2)
C42 C43 C44 F3 -178.1(11)
F2 C43 C44 C45 178.3(12)
C42 C43 C44 C45 1(2)
F3 C44 C45 F4 -1(2)
C43 C44 C45 F4 -179.5(11)
F3 C44 C45 C46 179.4(10)
C43 C44 C45 C46 1(2)
C42 C41 C46 F5 177.2(9)
C1 C41 C46 F5 5.1(15)
C42 C41 C46 C45 -0.8(16)
C1 C41 C46 C45 -172.9(9)
C44 C45 C46 F5 -178.6(11)
F4 C45 C46 F5 1.5(15)
C44 C45 C46 C41 -0.5(18)
F4 C45 C46 C41 179.6(9)
C7 C6 C47 C52 -118.1(12)
C5 C6 C47 C52 65.8(14)
C7 C6 C47 C48 60.0(14)
C5 C6 C47 C48 -116.1(11)
C52 C47 C48 F6 -179.9(9)
C6 C47 C48 F6 1.9(15)
C52 C47 C48 C49 -0.9(16)
C6 C47 C48 C49 -179.1(9)
F6 C48 C49 F7 1.4(14)
C47 C48 C49 F7 -177.6(9)
F6 C48 C49 C50 179.4(9)
C47 C48 C49 C50 0.4(16)
F7 C49 C50 C51 178.5(10)
C48 C49 C50 C51 0.5(17)
F7 C49 C50 F8 -3.5(17)
C48 C49 C50 F8 178.5(9)
F8 C50 C51 F9 0.9(17)
C49 C50 C51 F9 178.8(9)
F8 C50 C51 C52 -178.8(9)
C49 C50 C51 C52 -0.9(18)
C48 C47 C52 F10 -177.9(9)
C6 C47 C52 F10 0.2(17)
C48 C47 C52 C51 0.6(16)
C6 C47 C52 C51 178.7(10)
C50 C51 C52 F10 178.8(10)
F9 C51 C52 F10 -0.8(16)
C50 C51 C52 C47 0.3(18)
F9 C51 C52 C47 -179.4(9)
C12 C11 C53 C58 125.1(12)
C10 C11 C53 C58 -60.7(15)
C12 C11 C53 C54 -54.8(15)
C10 C11 C53 C54 119.3(12)
C58 C53 C54 F11 178.0(10)
C11 C53 C54 F11 -2.0(17)
C58 C53 C54 C55 2.2(18)
C11 C53 C54 C55 -177.8(10)
F11 C54 C55 F12 0.8(18)
C53 C54 C55 F12 176.8(10)
F11 C54 C55 C56 -175.3(11)
C53 C54 C55 C56 1(2)
F12 C55 C56 F13 3(2)
C54 C55 C56 F13 178.8(11)
F12 C55 C56 C57 179.0(11)
C54 C55 C56 C57 -5(2)
F13 C56 C57 F14 0(2)
C55 C56 C57 F14 -176.6(11)
F13 C56 C57 C58 -178.0(10)
C55 C56 C57 C58 6(2)
C54 C53 C58 F15 177.4(9)
C11 C53 C58 F15 -2.6(17)
C54 C53 C58 C57 -1.2(17)
C11 C53 C58 C57 178.8(10)
F14 C57 C58 F15 0.9(17)
C56 C57 C58 F15 178.8(11)
F14 C57 C58 C53 179.6(10)
C56 C57 C58 C53 -2.6(19)
C15 C16 C59 C60 61.3(14)
C17 C16 C59 C60 -98.0(12)
C15 C16 C59 C64 -117.5(12)
C17 C16 C59 C64 83.2(12)
C64 C59 C60 F16 179.5(9)
C16 C59 C60 F16 0.6(16)
C64 C59 C60 C61 -1.8(16)
C16 C59 C60 C61 179.3(10)
F16 C60 C61 C62 178.2(11)
C59 C60 C61 C62 -0.5(19)
F16 C60 C61 F17 -0.5(17)
C59 C60 C61 F17 -179.2(9)
F17 C61 C62 C63 -179.0(13)
C60 C61 C62 C63 2(2)
F17 C61 C62 F18 -2(2)
C60 C61 C62 F18 179.6(10)
F18 C62 C63 F19 1(2)
C61 C62 C63 F19 177.5(13)
F18 C62 C63 C64 -178.5(10)
C61 C62 C63 C64 -2(2)
C60 C59 C64 F20 -179.6(9)
C16 C59 C64 F20 -0.7(15)
C60 C59 C64 C63 2.8(18)
C16 C59 C64 C63 -178.3(11)
F19 C63 C64 F20 2(2)
C62 C63 C64 F20 -178.9(11)
F19 C63 C64 C59 179.8(12)
C62 C63 C64 C59 -1(2)
C24 C25 C65 C66 88.8(14)
C26 C25 C65 C66 -91.4(13)
C24 C25 C65 C70 -90.6(12)
C26 C25 C65 C70 89.2(13)
C70 C65 C66 F21 178.5(10)
C25 C65 C66 F21 -0.9(18)
C70 C65 C66 C67 -5.7(19)
C25 C65 C66 C67 174.9(12)
C65 C66 C67 F22 -178.4(12)
F21 C66 C67 F22 -3(2)
C65 C66 C67 C68 5(2)
F21 C66 C67 C68 -179.1(12)
F22 C67 C68 C69 -178.4(14)
C66 C67 C68 C69 -2(3)
F22 C67 C68 F23 3(3)
C66 C67 C68 F23 179.1(11)
F23 C68 C69 F24 -1(2)
C67 C68 C69 F24 -179.7(14)
F23 C68 C69 C70 178.7(11)
C67 C68 C69 C70 0(3)
C66 C65 C70 F25 178.1(10)
C25 C65 C70 F25 -2.5(16)
C66 C65 C70 C69 3.0(17)
C25 C65 C70 C69 -177.5(10)
C68 C69 C70 F25 -175.4(13)
F24 C69 C70 F25 4.0(18)
C68 C69 C70 C65 0(2)
F24 C69 C70 C65 179.2(10)
C31 C30 C71 C76 122.0(13)
C29 C30 C71 C76 -60.3(16)
C31 C30 C71 C72 -66.3(15)
C29 C30 C71 C72 111.3(12)
C76 C71 C72 F26 178.8(10)
C30 C71 C72 F26 6.3(16)
C76 C71 C72 C73 1.8(17)
C30 C71 C72 C73 -170.7(9)
F26 C72 C73 C74 180.0(11)
C71 C72 C73 C74 -3.0(19)
F26 C72 C73 F27 4.3(15)
C71 C72 C73 F27 -178.7(9)
F27 C73 C74 F28 -6(2)
C72 C73 C74 F28 178.7(10)
F27 C73 C74 C75 -178.6(12)
C72 C73 C74 C75 6(2)
C73 C74 C75 F29 178.7(12)
F28 C74 C75 F29 6(2)
C73 C74 C75 C76 -8(2)
F28 C74 C75 C76 179.5(11)
C72 C71 C76 F30 -179.8(10)
C30 C71 C76 F30 -7.6(19)
C72 C71 C76 C75 -4.0(19)
C30 C71 C76 C75 168.2(12)
F29 C75 C76 C71 -179.0(12)
C74 C75 C76 C71 7(2)
F29 C75 C76 F30 -3(2)
C74 C75 C76 F30 -177.1(13)
C34 C35 C77 C82 -113.0(11)
C36 C35 C77 C82 71.3(12)
C34 C35 C77 C78 63.2(14)
C36 C35 C77 C78 -112.5(11)
C82 C77 C78 F31 -179.8(8)
C35 C77 C78 F31 3.7(15)
C82 C77 C78 C79 0.7(16)
C35 C77 C78 C79 -175.8(9)
F31 C78 C79 C80 -176.9(10)
C77 C78 C79 C80 2.5(18)
F31 C78 C79 F32 2.0(17)
C77 C78 C79 F32 -178.6(10)
F32 C79 C80 C81 178.4(13)
C78 C79 C80 C81 -3(2)
F32 C79 C80 F33 2.1(18)
C78 C79 C80 F33 -179.1(10)
C79 C80 C81 F34 -176.9(11)
F33 C80 C81 F34 -1(2)
C79 C80 C81 C82 0(2)
F33 C80 C81 C82 175.9(9)
C78 C77 C82 F35 179.8(9)
C35 C77 C82 F35 -3.6(14)
C78 C77 C82 C81 -4.0(16)
C35 C77 C82 C81 172.6(10)
C80 C81 C82 F35 -179.9(11)
F34 C81 C82 F35 -3.4(19)
C80 C81 C82 C77 4(2)
F34 C81 C82 C77 -179.5(10)
O2 C40 C83 C88 -79.0(15)
C39 C40 C83 C88 101.6(12)
O2 C40 C83 C84 101.4(14)
C39 C40 C83 C84 -77.9(13)
C88 C83 C84 F36 -178.2(9)
C40 C83 C84 F36 1.3(16)
C88 C83 C84 C85 0.9(16)
C40 C83 C84 C85 -179.5(10)
F36 C84 C85 C86 177.2(14)
C83 C84 C85 C86 -2(2)
F36 C84 C85 F37 0.9(19)
C83 C84 C85 F37 -178.2(10)
F37 C85 C86 F38 -2(3)
C84 C85 C86 F38 -178.0(12)
F37 C85 C86 C87 179.1(13)
C84 C85 C86 C87 3(3)
F38 C86 C87 F39 2(2)
C85 C86 C87 F39 -178.6(14)
F38 C86 C87 C88 177.9(13)
C85 C86 C87 C88 -3(3)
C84 C83 C88 C87 -1.2(18)
C40 C83 C88 C87 179.2(11)
C84 C83 C88 F40 178.6(9)
C40 C83 C88 F40 -1.0(16)
F39 C87 C88 C83 177.5(11)
C86 C87 C88 C83 2(2)
F39 C87 C88 F40 -2(2)
C86 C87 C88 F40 -177.4(13)
