#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:00:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180055 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050101.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_7050101
loop_
_publ_author_name
'Argent, Stephen P.'
'Adams, Harry'
'Harding, Lindsay P.'
'Riis-Johannessen, T.'
'Jeffery, John C.'
'Ward, Michael D.'
_publ_section_title
;
 Homo- and heteropolynuclear helicates with a ‘2 + 3 +
 2’-dentate compartmental ligand
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              904
_journal_paper_doi               10.1039/b502423d
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C86 H70 Cu3 N22, 4(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C94 H82 Cu3 F24 N26 P4'
_chemical_formula_weight         2346.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.943(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.388(4)
_cell_length_b                   14.590(2)
_cell_length_c                   22.348(3)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.731
_cell_measurement_theta_min      4.658
_cell_volume                     9788(2)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_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      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker smart 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53898
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4764
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11161
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0707
_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)+(0.0896P)²+29.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                6011
_reflns_number_total             11161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502423d.txt
_cod_data_source_block           Cu121
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050101
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26482(2) 0.36010(5) 0.34287(3) 0.0493(2) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.16940(5) 0.2500 0.0278(2) Uani 1 2 d S . .
N111 N 0.23838(14) 0.4477(3) 0.39678(18) 0.0408(10) Uani 1 1 d . . .
C112 C 0.21292(16) 0.4096(3) 0.4349(2) 0.0344(11) Uani 1 1 d . . .
C113 C 0.18948(17) 0.4623(4) 0.4703(2) 0.0406(12) Uani 1 1 d . . .
H113 H 0.1718 0.4338 0.4966 0.049 Uiso 1 1 calc R . .
C114 C 0.1917(2) 0.5552(4) 0.4675(3) 0.0550(15) Uani 1 1 d . . .
H114 H 0.1762 0.5920 0.4924 0.066 Uiso 1 1 calc R . .
C115 C 0.2166(2) 0.5954(4) 0.4286(3) 0.0582(16) Uani 1 1 d . . .
H115 H 0.2178 0.6602 0.4251 0.070 Uiso 1 1 calc R . .
C116 C 0.2400(2) 0.5392(4) 0.3942(3) 0.0550(16) Uani 1 1 d . . .
H116 H 0.2578 0.5669 0.3679 0.066 Uiso 1 1 calc R . .
N121 N 0.23305(13) 0.2646(3) 0.39498(16) 0.0328(9) Uani 1 1 d . . .
N122 N 0.22839(14) 0.1751(3) 0.40748(17) 0.0364(9) Uani 1 1 d . . .
C123 C 0.20419(18) 0.1632(4) 0.4525(2) 0.0404(12) Uani 1 1 d . . .
H123 H 0.1963 0.1061 0.4683 0.048 Uiso 1 1 calc R . .
C124 C 0.19309(16) 0.2473(4) 0.4713(2) 0.0369(12) Uani 1 1 d . . .
H124 H 0.1761 0.2610 0.5025 0.044 Uiso 1 1 calc R . .
C125 C 0.21192(15) 0.3099(3) 0.4350(2) 0.0322(11) Uani 1 1 d . . .
C131 C 0.21002(16) 0.0886(3) 0.3133(2) 0.0324(11) Uani 1 1 d . . .
C132 C 0.17262(18) 0.0358(3) 0.3159(2) 0.0401(12) Uani 1 1 d . . .
H132 H 0.1701 0.0029 0.3519 0.048 Uiso 1 1 calc R . .
C133 C 0.13845(17) 0.0299(3) 0.2665(2) 0.0382(12) Uani 1 1 d . . .
H133 H 0.1131 -0.0072 0.2689 0.046 Uiso 1 1 calc R . .
C134 C 0.14158(16) 0.0781(3) 0.2143(2) 0.0330(11) Uani 1 1 d . . .
C135 C 0.18004(17) 0.1270(3) 0.2099(2) 0.0368(11) Uani 1 1 d . . .
H135 H 0.1833 0.1569 0.1731 0.044 Uiso 1 1 calc R . .
C136 C 0.21359(17) 0.1325(3) 0.2589(2) 0.0359(11) Uani 1 1 d . . .
H136 H 0.2397 0.1668 0.2555 0.043 Uiso 1 1 calc R . .
C137 C 0.24414(18) 0.1049(4) 0.3694(2) 0.0425(12) Uani 1 1 d . . .
H13A H 0.2495 0.0471 0.3926 0.051 Uiso 1 1 calc R . .
H13B H 0.2727 0.1247 0.3573 0.051 Uiso 1 1 calc R . .
C138 C 0.10271(17) 0.0808(3) 0.1625(2) 0.0387(12) Uani 1 1 d . . .
H13C H 0.1131 0.0620 0.1244 0.046 Uiso 1 1 calc R . .
H13D H 0.0795 0.0368 0.1707 0.046 Uiso 1 1 calc R . .
N141 N 0.05679(12) 0.2050(3) 0.19350(16) 0.0299(9) Uani 1 1 d . . .
N142 N 0.08354(13) 0.1732(3) 0.15529(16) 0.0329(9) Uani 1 1 d . . .
C143 C 0.09517(18) 0.2399(4) 0.1195(2) 0.0432(13) Uani 1 1 d . . .
H143 H 0.1142 0.2332 0.0898 0.052 Uiso 1 1 calc R . .
C144 C 0.07481(17) 0.3194(4) 0.1332(2) 0.0365(11) Uani 1 1 d . . .
H144 H 0.0762 0.3781 0.1151 0.044 Uiso 1 1 calc R . .
C145 C 0.05162(15) 0.2941(3) 0.17979(19) 0.0286(10) Uani 1 1 d . . .
N151 N 0.0000 0.3032(4) 0.2500 0.0280(12) Uani 1 2 d S . .
C152 C 0.02482(15) 0.3503(3) 0.21449(19) 0.0282(10) Uani 1 1 d . . .
C153 C 0.02430(16) 0.4456(3) 0.2125(2) 0.0337(11) Uani 1 1 d . . .
H153 H 0.0403 0.4779 0.1859 0.040 Uiso 1 1 calc R . .
C154 C 0.0000 0.4920(5) 0.2500 0.0358(16) Uani 1 2 d S . .
H154 H 0.0000 0.5571 0.2500 0.043 Uiso 1 2 calc SR . .
N211 N 0.31552(15) 0.3229(3) 0.3018(2) 0.0464(11) Uani 1 1 d . . .
C212 C 0.30616(18) 0.3165(3) 0.2401(2) 0.0401(12) Uani 1 1 d . . .
C213 C 0.3371(2) 0.2837(4) 0.2063(3) 0.0527(15) Uani 1 1 d . . .
H213 H 0.3296 0.2785 0.1636 0.063 Uiso 1 1 calc R . .
C214 C 0.3788(2) 0.2585(4) 0.2349(3) 0.0646(19) Uani 1 1 d . . .
H214 H 0.4003 0.2353 0.2121 0.078 Uiso 1 1 calc R . .
C215 C 0.3891(2) 0.2673(5) 0.2963(4) 0.076(2) Uani 1 1 d . . .
H215 H 0.4179 0.2516 0.3167 0.092 Uiso 1 1 calc R . .
C216 C 0.3565(2) 0.2997(5) 0.3282(3) 0.0642(18) Uani 1 1 d . . .
H216 H 0.3637 0.3056 0.3710 0.077 Uiso 1 1 calc R . .
N221 N 0.23860(14) 0.3949(3) 0.25035(18) 0.0399(10) Uani 1 1 d . . .
N222 N 0.20173(15) 0.4254(3) 0.21428(19) 0.0440(11) Uani 1 1 d . . .
C223 C 0.2019(2) 0.4008(4) 0.1555(2) 0.0545(16) Uani 1 1 d . . .
H223 H 0.1794 0.4143 0.1222 0.065 Uiso 1 1 calc R . .
C224 C 0.2401(2) 0.3537(4) 0.1532(2) 0.0509(15) Uani 1 1 d . . .
H224 H 0.2497 0.3276 0.1185 0.061 Uiso 1 1 calc R . .
C225 C 0.26258(17) 0.3516(3) 0.2136(2) 0.0371(12) Uani 1 1 d . . .
C231 C 0.14401(16) 0.4246(3) 0.2811(2) 0.0364(11) Uani 1 1 d . . .
C232 C 0.14486(16) 0.3298(3) 0.2823(2) 0.0366(11) Uani 1 1 d . . .
H232 H 0.1626 0.2977 0.2578 0.044 Uiso 1 1 calc R . .
C233 C 0.12039(15) 0.2811(3) 0.3185(2) 0.0341(11) Uani 1 1 d . . .
H233 H 0.1219 0.2160 0.3193 0.041 Uiso 1 1 calc R . .
C234 C 0.09348(16) 0.3270(4) 0.3539(2) 0.0344(11) Uani 1 1 d . . .
C235 C 0.09338(17) 0.4215(4) 0.3533(2) 0.0417(13) Uani 1 1 d . . .
H235 H 0.0758 0.4537 0.3780 0.050 Uiso 1 1 calc R . .
C236 C 0.11807(17) 0.4700(4) 0.3177(2) 0.0420(12) Uani 1 1 d . . .
H236 H 0.1174 0.5351 0.3180 0.050 Uiso 1 1 calc R . .
C237 C 0.16908(19) 0.4790(4) 0.2397(3) 0.0493(14) Uani 1 1 d . . .
H23A H 0.1475 0.5048 0.2062 0.059 Uiso 1 1 calc R . .
H23B H 0.1843 0.5309 0.2628 0.059 Uiso 1 1 calc R . .
C238 C 0.06595(18) 0.2768(4) 0.3947(2) 0.0430(13) Uani 1 1 d . . .
H23C H 0.0786 0.2897 0.4374 0.052 Uiso 1 1 calc R . .
H23D H 0.0353 0.3017 0.3875 0.052 Uiso 1 1 calc R . .
N241 N 0.04028(13) 0.1393(3) 0.33598(17) 0.0317(9) Uani 1 1 d . . .
N242 N 0.06376(14) 0.1786(3) 0.38605(17) 0.0387(10) Uani 1 1 d . . .
C243 C 0.08251(19) 0.1135(4) 0.4250(2) 0.0524(15) Uani 1 1 d . . .
H243 H 0.1007 0.1243 0.4628 0.063 Uiso 1 1 calc R . .
C244 C 0.07088(19) 0.0302(4) 0.4008(3) 0.0558(16) Uani 1 1 d . . .
H244 H 0.0788 -0.0282 0.4180 0.067 Uiso 1 1 calc R . .
C245 C 0.04469(16) 0.0489(3) 0.3447(2) 0.0356(11) Uani 1 1 d . . .
N251 N 0.0000 0.0357(4) 0.2500 0.0322(12) Uani 1 2 d S . .
C252 C 0.02220(16) -0.0109(3) 0.2978(2) 0.0387(12) Uani 1 1 d . . .
C253 C 0.02275(19) -0.1057(4) 0.2986(3) 0.0472(14) Uani 1 1 d . . .
H253 H 0.0386 -0.1377 0.3323 0.057 Uiso 1 1 calc R . .
C254 C 0.0000 -0.1532(5) 0.2500 0.054(2) Uani 1 2 d S . .
H254 H 0.0000 -0.2184 0.2500 0.065 Uiso 1 2 calc SR . .
N13 N 0.0384(2) 0.6756(4) 0.3455(3) 0.0730(17) Uani 1 1 d . . .
C12 C 0.0446(2) 0.6547(4) 0.3943(3) 0.0630(18) Uani 1 1 d . . .
C11 C 0.0537(3) 0.6243(6) 0.4573(3) 0.102(3) Uani 1 1 d . . .
H11A H 0.0329 0.5752 0.4637 0.153 Uiso 1 1 calc R . .
H11B H 0.0499 0.6759 0.4841 0.153 Uiso 1 1 calc R . .
H11C H 0.0843 0.6013 0.4664 0.153 Uiso 1 1 calc R . .
C21 C -0.0107(3) 0.8446(6) -0.0069(4) 0.105(3) Uani 1 1 d . . .
H21A H -0.0391 0.8299 0.0064 0.158 Uiso 1 1 calc R . .
H21B H 0.0039 0.7878 -0.0165 0.158 Uiso 1 1 calc R . .
H21C H -0.0161 0.8835 -0.0430 0.158 Uiso 1 1 calc R . .
C22 C 0.0178(3) 0.8928(6) 0.0412(4) 0.089(2) Uani 1 1 d . . .
N23 N 0.0396(3) 0.9305(7) 0.0774(4) 0.141(4) Uani 1 1 d . . .
P1 P 0.15921(5) 0.85001(10) 0.48449(6) 0.0460(4) Uani 1 1 d . . .
F11 F 0.20321(14) 0.8129(3) 0.46460(19) 0.0888(13) Uani 1 1 d . . .
F12 F 0.17599(18) 0.9500(3) 0.4799(2) 0.1100(17) Uani 1 1 d . . .
F13 F 0.11447(14) 0.8865(3) 0.50444(16) 0.0826(13) Uani 1 1 d . . .
F14 F 0.14093(16) 0.7496(3) 0.4890(2) 0.1063(16) Uani 1 1 d . . .
F15 F 0.18059(13) 0.8426(3) 0.55301(16) 0.0824(13) Uani 1 1 d . . .
F16 F 0.13626(16) 0.8566(4) 0.41612(17) 0.1010(16) Uani 1 1 d . . .
P2 P 0.08648(7) 0.58812(12) 0.06836(7) 0.0618(5) Uani 1 1 d D . .
F21 F 0.04349(13) 0.5244(3) 0.06870(19) 0.0849(12) Uani 1 1 d . A .
F22 F 0.0884(3) 0.5882(5) -0.0011(3) 0.071(2) Uiso 0.575(10) 1 d PDU A 1
F22' F 0.0605(4) 0.5875(7) -0.0031(4) 0.081(3) Uiso 0.425(10) 1 d PDU A 2
F23 F 0.11547(14) 0.4967(3) 0.0659(2) 0.0855(13) Uani 1 1 d . A .
F24 F 0.1367(2) 0.6413(5) 0.0790(3) 0.066(2) Uiso 0.575(10) 1 d PDU A 1
F24' F 0.1177(4) 0.6611(6) 0.0524(5) 0.072(3) Uiso 0.425(10) 1 d PDU A 2
F25 F 0.09399(15) 0.5829(3) 0.13844(17) 0.0840(12) Uani 1 1 d . A .
F26 F 0.0590(2) 0.6783(3) 0.0720(2) 0.1148(18) Uani 1 1 d . A .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N211 Cu1 N111 149.55(19) . . ?
N211 Cu1 N121 121.43(17) . . ?
N111 Cu1 N121 80.28(16) . . ?
N211 Cu1 N221 79.58(17) . . ?
N111 Cu1 N221 107.62(17) . . ?
N121 Cu1 N221 122.98(15) . . ?
N251 Cu2 N151 180.000(1) . . ?
N251 Cu2 N241 78.26(11) . 2 ?
N151 Cu2 N241 101.74(11) . 2 ?
N251 Cu2 N241 78.26(11) . . ?
N151 Cu2 N241 101.74(11) . . ?
N241 Cu2 N241 156.5(2) 2 . ?
N251 Cu2 N141 102.77(10) . 2 ?
N151 Cu2 N141 77.23(10) . 2 ?
N241 Cu2 N141 99.29(13) 2 2 ?
N241 Cu2 N141 85.91(13) . 2 ?
N251 Cu2 N141 102.77(10) . . ?
N151 Cu2 N141 77.23(10) . . ?
N241 Cu2 N141 85.91(13) 2 . ?
N241 Cu2 N141 99.29(13) . . ?
N141 Cu2 N141 154.46(19) 2 . ?
C116 N111 C112 117.7(5) . . ?
C116 N111 Cu1 126.0(4) . . ?
C112 N111 Cu1 115.9(3) . . ?
N111 C112 C113 121.9(5) . . ?
N111 C112 C125 115.1(4) . . ?
C113 C112 C125 122.9(5) . . ?
C114 C113 C112 119.7(5) . . ?
C113 C114 C115 119.5(5) . . ?
C114 C115 C116 118.5(6) . . ?
N111 C116 C115 122.6(5) . . ?
N122 N121 C125 105.1(4) . . ?
N122 N121 Cu1 144.6(3) . . ?
C125 N121 Cu1 110.0(3) . . ?
C123 N122 N121 111.5(4) . . ?
C123 N122 C137 127.8(5) . . ?
N121 N122 C137 120.3(4) . . ?
N122 C123 C124 107.9(5) . . ?
C123 C124 C125 105.4(4) . . ?
N121 C125 C124 110.1(4) . . ?
N121 C125 C112 118.4(4) . . ?
C124 C125 C112 131.5(4) . . ?
C132 C131 C136 117.9(5) . . ?
C132 C131 C137 121.0(5) . . ?
C136 C131 C137 120.9(5) . . ?
C131 C132 C133 121.2(5) . . ?
C134 C133 C132 119.8(5) . . ?
C133 C134 C135 119.5(5) . . ?
C133 C134 C138 120.7(5) . . ?
C135 C134 C138 119.8(4) . . ?
C136 C135 C134 120.1(5) . . ?
C135 C136 C131 121.2(5) . . ?
N122 C137 C131 110.3(4) . . ?
N142 C138 C134 110.8(4) . . ?
C145 N141 N142 104.5(4) . . ?
C145 N141 Cu2 105.5(3) . . ?
N142 N141 Cu2 146.0(3) . . ?
C143 N142 N141 111.6(4) . . ?
C143 N142 C138 126.5(4) . . ?
N141 N142 C138 121.0(4) . . ?
N142 C143 C144 108.1(4) . . ?
C143 C144 C145 103.9(4) . . ?
N141 C145 C144 111.9(4) . . ?
N141 C145 C152 118.6(4) . . ?
C144 C145 C152 129.5(4) . . ?
C152 N151 C152 119.4(6) 2 . ?
C152 N151 Cu2 120.3(3) 2 . ?
C152 N151 Cu2 120.3(3) . . ?
N151 C152 C153 121.2(4) . . ?
N151 C152 C145 115.5(4) . . ?
C153 C152 C145 123.3(4) . . ?
C154 C153 C152 118.4(5) . . ?
C153 C154 C153 121.1(6) 2 . ?
C216 N211 C212 117.5(5) . . ?
C216 N211 Cu1 127.0(4) . . ?
C212 N211 Cu1 115.5(4) . . ?
N211 C212 C213 121.6(5) . . ?
N211 C212 C225 114.7(4) . . ?
C213 C212 C225 123.6(5) . . ?
C212 C213 C214 119.7(6) . . ?
C215 C214 C213 119.3(6) . . ?
C214 C215 C216 118.7(7) . . ?
N211 C216 C215 123.2(7) . . ?
C225 N221 N222 105.6(4) . . ?
C225 N221 Cu1 108.8(3) . . ?
N222 N221 Cu1 143.0(3) . . ?
N221 N222 C223 111.3(5) . . ?
N221 N222 C237 120.0(4) . . ?
C223 N222 C237 128.8(5) . . ?
C224 C223 N222 107.5(5) . . ?
C223 C224 C225 105.3(5) . . ?
N221 C225 C224 110.3(5) . . ?
N221 C225 C212 117.7(4) . . ?
C224 C225 C212 131.9(5) . . ?
C232 C231 C236 118.4(5) . . ?
C232 C231 C237 121.9(5) . . ?
C236 C231 C237 119.7(5) . . ?
C233 C232 C231 121.1(5) . . ?
C232 C233 C234 120.2(5) . . ?
C235 C234 C233 118.3(5) . . ?
C235 C234 C238 119.3(4) . . ?
C233 C234 C238 122.4(5) . . ?
C236 C235 C234 121.4(5) . . ?
C235 C236 C231 120.5(5) . . ?
N222 C237 C231 113.4(4) . . ?
N242 C238 C234 114.6(4) . . ?
C245 N241 N242 105.5(4) . . ?
C245 N241 Cu2 111.2(3) . . ?
N242 N241 Cu2 143.3(3) . . ?
C243 N242 N241 110.4(5) . . ?
C243 N242 C238 127.2(5) . . ?
N241 N242 C238 122.4(4) . . ?
N242 C243 C244 108.4(5) . . ?
C243 C244 C245 105.0(5) . . ?
N241 C245 C244 110.7(5) . . ?
N241 C245 C252 117.5(4) . . ?
C244 C245 C252 131.8(5) . . ?
C252 N251 C252 119.7(6) 2 . ?
C252 N251 Cu2 120.1(3) 2 . ?
C252 N251 Cu2 120.1(3) . . ?
N251 C252 C253 121.1(5) . . ?
N251 C252 C245 112.9(4) . . ?
C253 C252 C245 126.0(5) . . ?
C254 C253 C252 119.2(6) . . ?
C253 C254 C253 119.7(7) 2 . ?
N13 C12 C11 177.7(9) . . ?
N23 C22 C21 179.1(12) . . ?
F12 P1 F11 90.1(3) . . ?
F12 P1 F15 92.2(3) . . ?
F11 P1 F15 90.6(2) . . ?
F12 P1 F14 178.5(3) . . ?
F11 P1 F14 91.3(3) . . ?
F15 P1 F14 88.3(3) . . ?
F12 P1 F16 88.9(3) . . ?
F11 P1 F16 90.8(2) . . ?
F15 P1 F16 178.2(3) . . ?
F14 P1 F16 90.7(3) . . ?
F12 P1 F13 90.4(3) . . ?
F11 P1 F13 179.4(3) . . ?
F15 P1 F13 89.5(2) . . ?
F14 P1 F13 88.2(3) . . ?
F16 P1 F13 89.0(2) . . ?
F24' P2 F25 105.9(5) . . ?
F24' P2 F22 69.0(5) . . ?
F25 P2 F22 169.2(4) . . ?
F24' P2 F26 77.2(5) . . ?
F25 P2 F26 89.1(3) . . ?
F22 P2 F26 98.8(3) . . ?
F24' P2 F23 102.2(4) . . ?
F25 P2 F23 89.9(2) . . ?
F22 P2 F23 82.1(3) . . ?
F26 P2 F23 178.6(3) . . ?
F24' P2 F21 162.7(5) . . ?
F25 P2 F21 87.6(2) . . ?
F22 P2 F21 99.3(4) . . ?
F26 P2 F21 92.6(3) . . ?
F23 P2 F21 88.3(2) . . ?
F24' P2 F22' 90.0(5) . . ?
F25 P2 F22' 160.3(5) . . ?
F22 P2 F22' 30.0(4) . . ?
F26 P2 F22' 83.0(4) . . ?
F23 P2 F22' 98.3(4) . . ?
F21 P2 F22' 74.7(5) . . ?
F24' P2 F24 28.7(4) . . ?
F25 P2 F24 83.8(3) . . ?
F22 P2 F24 88.1(4) . . ?
F26 P2 F24 94.8(4) . . ?
F23 P2 F24 84.1(3) . . ?
F21 P2 F24 168.6(3) . . ?
F22' P2 F24 114.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N211 1.987(4) . ?
Cu1 N111 2.008(4) . ?
Cu1 N121 2.140(4) . ?
Cu1 N221 2.158(4) . ?
Cu2 N251 1.951(5) . ?
Cu2 N151 1.952(5) . ?
Cu2 N241 2.157(4) 2 ?
Cu2 N241 2.157(4) . ?
Cu2 N141 2.349(4) 2 ?
Cu2 N141 2.349(4) . ?
N111 C116 1.337(7) . ?
N111 C112 1.355(6) . ?
C112 C113 1.378(7) . ?
C112 C125 1.455(7) . ?
C113 C114 1.360(8) . ?
C114 C115 1.369(9) . ?
C115 C116 1.392(8) . ?
N121 N122 1.348(5) . ?
N121 C125 1.352(6) . ?
N122 C123 1.347(6) . ?
N122 C137 1.459(6) . ?
C123 C124 1.357(7) . ?
C124 C125 1.402(7) . ?
C131 C132 1.382(7) . ?
C131 C136 1.394(7) . ?
C131 C137 1.515(7) . ?
C132 C133 1.395(7) . ?
C133 C134 1.379(7) . ?
C134 C135 1.386(7) . ?
C134 C138 1.520(7) . ?
C135 C136 1.378(7) . ?
C138 N142 1.468(6) . ?
N141 C145 1.340(6) . ?
N141 N142 1.350(5) . ?
N142 C143 1.341(6) . ?
C143 C144 1.372(7) . ?
C144 C145 1.395(6) . ?
C145 C152 1.461(6) . ?
N151 C152 1.363(5) 2 ?
N151 C152 1.363(5) . ?
C152 C153 1.390(6) . ?
C153 C154 1.378(6) . ?
C154 C153 1.378(6) 2 ?
N211 C216 1.336(7) . ?
N211 C212 1.368(7) . ?
C212 C213 1.378(7) . ?
C212 C225 1.457(7) . ?
C213 C214 1.380(9) . ?
C214 C215 1.364(10) . ?
C215 C216 1.391(9) . ?
N221 C225 1.337(6) . ?
N221 N222 1.350(6) . ?
N222 C223 1.361(7) . ?
N222 C237 1.448(7) . ?
C223 C224 1.358(9) . ?
C224 C225 1.415(7) . ?
C231 C232 1.383(7) . ?
C231 C236 1.389(7) . ?
C231 C237 1.511(7) . ?
C232 C233 1.379(7) . ?
C233 C234 1.395(7) . ?
C234 C235 1.379(7) . ?
C234 C238 1.517(7) . ?
C235 C236 1.372(7) . ?
C238 N242 1.446(7) . ?
N241 C245 1.337(6) . ?
N241 N242 1.357(5) . ?
N242 C243 1.352(7) . ?
C243 C244 1.354(9) . ?
C244 C245 1.402(7) . ?
C245 C252 1.452(7) . ?
N251 C252 1.354(6) 2 ?
N251 C252 1.354(6) . ?
C252 C253 1.384(7) . ?
C253 C254 1.381(7) . ?
C254 C253 1.381(7) 2 ?
N13 C12 1.121(8) . ?
C12 C11 1.461(9) . ?
C21 C22 1.453(11) . ?
C22 N23 1.108(10) . ?
P1 F12 1.554(4) . ?
P1 F11 1.569(4) . ?
P1 F15 1.571(4) . ?
P1 F14 1.576(4) . ?
P1 F16 1.581(4) . ?
P1 F13 1.588(4) . ?
P2 F24' 1.504(8) . ?
P2 F25 1.549(4) . ?
P2 F22 1.563(6) . ?
P2 F26 1.568(5) . ?
P2 F23 1.604(4) . ?
P2 F21 1.605(5) . ?
P2 F22' 1.667(9) . ?
P2 F24 1.696(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N211 Cu1 N111 C116 44.7(6) . . . . ?
N121 Cu1 N111 C116 -176.5(5) . . . . ?
N221 Cu1 N111 C116 -54.8(5) . . . . ?
N211 Cu1 N111 C112 -142.3(4) . . . . ?
N121 Cu1 N111 C112 -3.5(3) . . . . ?
N221 Cu1 N111 C112 118.2(3) . . . . ?
C116 N111 C112 C113 -0.3(7) . . . . ?
Cu1 N111 C112 C113 -173.9(4) . . . . ?
C116 N111 C112 C125 179.1(5) . . . . ?
Cu1 N111 C112 C125 5.5(5) . . . . ?
N111 C112 C113 C114 -0.1(8) . . . . ?
C125 C112 C113 C114 -179.5(5) . . . . ?
C112 C113 C114 C115 1.3(8) . . . . ?
C113 C114 C115 C116 -1.9(9) . . . . ?
C112 N111 C116 C115 -0.4(8) . . . . ?
Cu1 N111 C116 C115 172.5(4) . . . . ?
C114 C115 C116 N111 1.5(9) . . . . ?
N211 Cu1 N121 N122 -14.4(6) . . . . ?
N111 Cu1 N121 N122 -171.3(5) . . . . ?
N221 Cu1 N121 N122 83.9(5) . . . . ?
N211 Cu1 N121 C125 157.8(3) . . . . ?
N111 Cu1 N121 C125 0.8(3) . . . . ?
N221 Cu1 N121 C125 -103.9(3) . . . . ?
C125 N121 N122 C123 1.7(5) . . . . ?
Cu1 N121 N122 C123 174.1(4) . . . . ?
C125 N121 N122 C137 174.9(4) . . . . ?
Cu1 N121 N122 C137 -12.8(8) . . . . ?
N121 N122 C123 C124 -1.1(6) . . . . ?
C137 N122 C123 C124 -173.7(4) . . . . ?
N122 C123 C124 C125 0.1(6) . . . . ?
N122 N121 C125 C124 -1.6(5) . . . . ?
Cu1 N121 C125 C124 -176.9(3) . . . . ?
N122 N121 C125 C112 177.1(4) . . . . ?
Cu1 N121 C125 C112 1.8(5) . . . . ?
C123 C124 C125 N121 0.9(5) . . . . ?
C123 C124 C125 C112 -177.5(5) . . . . ?
N111 C112 C125 N121 -4.8(6) . . . . ?
C113 C112 C125 N121 174.6(4) . . . . ?
N111 C112 C125 C124 173.5(5) . . . . ?
C113 C112 C125 C124 -7.1(8) . . . . ?
C136 C131 C132 C133 -3.0(7) . . . . ?
C137 C131 C132 C133 172.0(4) . . . . ?
C131 C132 C133 C134 -0.6(7) . . . . ?
C132 C133 C134 C135 4.3(7) . . . . ?
C132 C133 C134 C138 -173.5(4) . . . . ?
C133 C134 C135 C136 -4.4(7) . . . . ?
C138 C134 C135 C136 173.4(4) . . . . ?
C134 C135 C136 C131 0.7(7) . . . . ?
C132 C131 C136 C135 3.0(7) . . . . ?
C137 C131 C136 C135 -172.0(4) . . . . ?
C123 N122 C137 C131 90.1(6) . . . . ?
N121 N122 C137 C131 -81.8(6) . . . . ?
C132 C131 C137 N122 -78.7(6) . . . . ?
C136 C131 C137 N122 96.1(6) . . . . ?
C133 C134 C138 N142 112.0(5) . . . . ?
C135 C134 C138 N142 -65.7(6) . . . . ?
N251 Cu2 N141 C145 165.9(3) . . . . ?
N151 Cu2 N141 C145 -14.1(3) . . . . ?
N241 Cu2 N141 C145 89.0(3) 2 . . . ?
N241 Cu2 N141 C145 -114.1(3) . . . . ?
N141 Cu2 N141 C145 -14.1(3) 2 . . . ?
N251 Cu2 N141 N142 14.8(5) . . . . ?
N151 Cu2 N141 N142 -165.2(5) . . . . ?
N241 Cu2 N141 N142 -62.2(5) 2 . . . ?
N241 Cu2 N141 N142 94.8(5) . . . . ?
N141 Cu2 N141 N142 -165.2(5) 2 . . . ?
C145 N141 N142 C143 0.7(5) . . . . ?
Cu2 N141 N142 C143 152.0(4) . . . . ?
C145 N141 N142 C138 170.4(4) . . . . ?
Cu2 N141 N142 C138 -38.3(7) . . . . ?
C134 C138 N142 C143 91.2(6) . . . . ?
C134 C138 N142 N141 -76.9(5) . . . . ?
N141 N142 C143 C144 -1.2(6) . . . . ?
C138 N142 C143 C144 -170.2(4) . . . . ?
N142 C143 C144 C145 1.1(6) . . . . ?
N142 N141 C145 C144 0.0(5) . . . . ?
Cu2 N141 C145 C144 -163.8(3) . . . . ?
N142 N141 C145 C152 -178.5(4) . . . . ?
Cu2 N141 C145 C152 17.6(5) . . . . ?
C143 C144 C145 N141 -0.7(6) . . . . ?
C143 C144 C145 C152 177.7(5) . . . . ?
N251 Cu2 N151 C152 42(100) . . . 2 ?
N241 Cu2 N151 C152 105.8(2) 2 . . 2 ?
N241 Cu2 N151 C152 -74.2(2) . . . 2 ?
N141 Cu2 N151 C152 8.8(2) 2 . . 2 ?
N141 Cu2 N151 C152 -171.2(2) . . . 2 ?
N251 Cu2 N151 C152 -138(100) . . . . ?
N241 Cu2 N151 C152 -74.2(2) 2 . . . ?
N241 Cu2 N151 C152 105.8(2) . . . . ?
N141 Cu2 N151 C152 -171.2(2) 2 . . . ?
N141 Cu2 N151 C152 8.8(2) . . . . ?
C152 N151 C152 C153 -1.9(3) 2 . . . ?
Cu2 N151 C152 C153 178.1(3) . . . . ?
C152 N151 C152 C145 177.8(4) 2 . . . ?
Cu2 N151 C152 C145 -2.2(4) . . . . ?
N141 C145 C152 N151 -12.6(6) . . . . ?
C144 C145 C152 N151 169.1(4) . . . . ?
N141 C145 C152 C153 167.0(4) . . . . ?
C144 C145 C152 C153 -11.3(8) . . . . ?
N151 C152 C153 C154 3.7(6) . . . . ?
C145 C152 C153 C154 -175.9(4) . . . . ?
C152 C153 C154 C153 -1.8(3) . . . 2 ?
N111 Cu1 N211 C216 62.1(7) . . . . ?
N121 Cu1 N211 C216 -68.4(6) . . . . ?
N221 Cu1 N211 C216 169.2(6) . . . . ?
N111 Cu1 N211 C212 -121.5(4) . . . . ?
N121 Cu1 N211 C212 108.1(4) . . . . ?
N221 Cu1 N211 C212 -14.3(4) . . . . ?
C216 N211 C212 C213 2.6(8) . . . . ?
Cu1 N211 C212 C213 -174.2(4) . . . . ?
C216 N211 C212 C225 -174.0(5) . . . . ?
Cu1 N211 C212 C225 9.2(6) . . . . ?
N211 C212 C213 C214 -1.4(8) . . . . ?
C225 C212 C213 C214 174.8(5) . . . . ?
C212 C213 C214 C215 -0.6(9) . . . . ?
C213 C214 C215 C216 1.4(10) . . . . ?
C212 N211 C216 C215 -1.8(9) . . . . ?
Cu1 N211 C216 C215 174.6(5) . . . . ?
C214 C215 C216 N211 -0.1(11) . . . . ?
N211 Cu1 N221 C225 17.3(3) . . . . ?
N111 Cu1 N221 C225 166.7(3) . . . . ?
N121 Cu1 N221 C225 -103.6(3) . . . . ?
N211 Cu1 N221 N222 174.7(6) . . . . ?
N111 Cu1 N221 N222 -35.9(6) . . . . ?
N121 Cu1 N221 N222 53.8(6) . . . . ?
C225 N221 N222 C223 0.8(6) . . . . ?
Cu1 N221 N222 C223 -157.0(5) . . . . ?
C225 N221 N222 C237 -177.6(4) . . . . ?
Cu1 N221 N222 C237 24.6(8) . . . . ?
N221 N222 C223 C224 -0.5(6) . . . . ?
C237 N222 C223 C224 177.7(5) . . . . ?
N222 C223 C224 C225 -0.1(6) . . . . ?
N222 N221 C225 C224 -0.8(5) . . . . ?
Cu1 N221 C225 C224 165.3(3) . . . . ?
N222 N221 C225 C212 176.0(4) . . . . ?
Cu1 N221 C225 C212 -17.9(5) . . . . ?
C223 C224 C225 N221 0.6(6) . . . . ?
C223 C224 C225 C212 -175.7(5) . . . . ?
N211 C212 C225 N221 7.1(7) . . . . ?
C213 C212 C225 N221 -169.4(5) . . . . ?
N211 C212 C225 C224 -176.8(5) . . . . ?
C213 C212 C225 C224 6.7(9) . . . . ?
C236 C231 C232 C233 0.5(7) . . . . ?
C237 C231 C232 C233 -177.4(5) . . . . ?
C231 C232 C233 C234 1.2(7) . . . . ?
C232 C233 C234 C235 -2.3(7) . . . . ?
C232 C233 C234 C238 -179.9(4) . . . . ?
C233 C234 C235 C236 1.7(7) . . . . ?
C238 C234 C235 C236 179.3(5) . . . . ?
C234 C235 C236 C231 0.0(8) . . . . ?
C232 C231 C236 C235 -1.1(7) . . . . ?
C237 C231 C236 C235 176.8(5) . . . . ?
N221 N222 C237 C231 -68.9(6) . . . . ?
C223 N222 C237 C231 113.1(6) . . . . ?
C232 C231 C237 N222 -14.6(7) . . . . ?
C236 C231 C237 N222 167.6(5) . . . . ?
C235 C234 C238 N242 172.2(4) . . . . ?
C233 C234 C238 N242 -10.2(7) . . . . ?
N251 Cu2 N241 C245 0.4(3) . . . . ?
N151 Cu2 N241 C245 -179.6(3) . . . . ?
N241 Cu2 N241 C245 0.4(3) 2 . . . ?
N141 Cu2 N241 C245 104.4(3) 2 . . . ?
N141 Cu2 N241 C245 -100.8(3) . . . . ?
N251 Cu2 N241 N242 179.9(5) . . . . ?
N151 Cu2 N241 N242 -0.1(5) . . . . ?
N241 Cu2 N241 N242 179.9(5) 2 . . . ?
N141 Cu2 N241 N242 -76.1(5) 2 . . . ?
N141 Cu2 N241 N242 78.7(5) . . . . ?
C245 N241 N242 C243 0.3(5) . . . . ?
Cu2 N241 N242 C243 -179.3(4) . . . . ?
C245 N241 N242 C238 -178.0(4) . . . . ?
Cu2 N241 N242 C238 2.4(8) . . . . ?
C234 C238 N242 C243 110.7(6) . . . . ?
C234 C238 N242 N241 -71.3(6) . . . . ?
N241 N242 C243 C244 -0.8(6) . . . . ?
C238 N242 C243 C244 177.4(5) . . . . ?
N242 C243 C244 C245 0.9(7) . . . . ?
N242 N241 C245 C244 0.3(5) . . . . ?
Cu2 N241 C245 C244 -179.9(3) . . . . ?
N242 N241 C245 C252 179.4(4) . . . . ?
Cu2 N241 C245 C252 -0.9(5) . . . . ?
C243 C244 C245 N241 -0.8(6) . . . . ?
C243 C244 C245 C252 -179.6(5) . . . . ?
N151 Cu2 N251 C252 64(100) . . . 2 ?
N241 Cu2 N251 C252 0.2(3) 2 . . 2 ?
N241 Cu2 N251 C252 -179.8(3) . . . 2 ?
N141 Cu2 N251 C252 97.2(2) 2 . . 2 ?
N141 Cu2 N251 C252 -82.8(2) . . . 2 ?
N151 Cu2 N251 C252 -116(100) . . . . ?
N241 Cu2 N251 C252 -179.8(3) 2 . . . ?
N241 Cu2 N251 C252 0.2(3) . . . . ?
N141 Cu2 N251 C252 -82.8(2) 2 . . . ?
N141 Cu2 N251 C252 97.2(2) . . . . ?
C252 N251 C252 C253 0.2(3) 2 . . . ?
Cu2 N251 C252 C253 -179.8(3) . . . . ?
C252 N251 C252 C245 179.2(5) 2 . . . ?
Cu2 N251 C252 C245 -0.8(5) . . . . ?
N241 C245 C252 N251 1.1(6) . . . . ?
C244 C245 C252 N251 179.9(5) . . . . ?
N241 C245 C252 C253 -179.9(5) . . . . ?
C244 C245 C252 C253 -1.1(9) . . . . ?
N251 C252 C253 C254 -0.4(7) . . . . ?
C245 C252 C253 C254 -179.3(4) . . . . ?
C252 C253 C254 C253 0.2(3) . . . 2 ?
