#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/62/1506224.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_1506224
loop_
_publ_author_name
'Gong, Han-Yuan'
'Zheng, Qi-Yu'
'Zhang, Xiao-Hang'
'Wang, De-Xian'
'Wang, Mei-Xiang'
_publ_section_title
;
 Methylazacalix[4]pyridine: en route to Zn2+-specific fluoresence sensors.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4895
_journal_page_last               4898
_journal_paper_doi               10.1021/ol061928k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C24.5 H25 Cl Cu F12 N8 P2'
_chemical_formula_weight         820.46
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.351(4)
_cell_length_b                   23.605(5)
_cell_length_c                   14.941(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.35
_cell_volume                     6119(2)
_computing_cell_refinement       'RAPID AUTO (RIGAKU, 2001)'
_computing_data_collection       'RAPID AUTO (RIGAKU, 2001)'
_computing_data_reduction        'RAPID AUTO (RIGAKU, 2001)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994)'
_computing_publication_material  'SHELXTL (SIEMENS, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.1773
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12751
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7909
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00063(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.694
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.694
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0439
_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)+(0.0289P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2810
_reflns_number_total             6956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol061928ksi20060803_104404.cif
_cod_data_source_block           489
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6120(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C24.50 H25 Cl Cu F12 N8 P2'
_cod_database_code               1506224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.23496(2) 0.58214(2) 0.82541(3) 0.03112(13) Uani 1 1 d . . .
N1 N 0.0713(2) 0.61138(15) 0.8776(3) 0.0510(10) Uani 1 1 d . . .
N2 N 0.1970(2) 0.62006(14) 0.93461(19) 0.0398(9) Uani 1 1 d . . .
N3 N 0.3237(2) 0.62351(17) 0.9870(2) 0.0503(11) Uani 1 1 d . . .
N4 N 0.31381(17) 0.54210(15) 0.89787(18) 0.0332(8) Uani 1 1 d . . .
N5 N 0.30591(17) 0.46429(14) 0.80124(19) 0.0373(8) Uani 1 1 d . . .
N6 N 0.27531(16) 0.54593(13) 0.71703(18) 0.0287(7) Uani 1 1 d . . .
N7 N 0.24161(18) 0.62659(14) 0.63382(18) 0.0346(8) Uani 1 1 d . . .
N8 N 0.15411(17) 0.61948(13) 0.75375(19) 0.0329(8) Uani 1 1 d . . .
C1 C -0.0095(2) 0.6003(2) 0.9025(3) 0.0853(19) Uani 1 1 d . . .
H1A H -0.0374 0.5875 0.8508 0.128 Uiso 1 1 calc R . .
H1B H -0.0325 0.6345 0.9246 0.128 Uiso 1 1 calc R . .
H1C H -0.0112 0.5717 0.9481 0.128 Uiso 1 1 calc R . .
C2 C 0.1206(3) 0.63057(18) 0.9448(3) 0.0491(12) Uani 1 1 d . . .
C3 C 0.0927(3) 0.6579(2) 1.0195(3) 0.0739(18) Uani 1 1 d . . .
H3A H 0.0400 0.6625 1.0278 0.089 Uiso 1 1 calc R . .
C4 C 0.1441(4) 0.6782(2) 1.0815(3) 0.090(2) Uani 1 1 d . . .
H4A H 0.1261 0.6981 1.1310 0.108 Uiso 1 1 calc R . .
C5 C 0.2207(4) 0.6695(2) 1.0712(3) 0.0736(18) Uani 1 1 d . . .
H5A H 0.2556 0.6839 1.1127 0.088 Uiso 1 1 calc R . .
C6 C 0.2467(3) 0.63841(18) 0.9971(2) 0.0489(13) Uani 1 1 d . . .
C7 C 0.3803(3) 0.6573(2) 1.0366(3) 0.0855(19) Uani 1 1 d . . .
H7A H 0.3615 0.6954 1.0432 0.128 Uiso 1 1 calc R . .
H7B H 0.4282 0.6579 1.0044 0.128 Uiso 1 1 calc R . .
H7C H 0.3883 0.6409 1.0946 0.128 Uiso 1 1 calc R . .
C8 C 0.3428(2) 0.56648(19) 0.9722(2) 0.0410(12) Uani 1 1 d . . .
C9 C 0.3887(2) 0.5382(2) 1.0313(3) 0.0567(14) Uani 1 1 d . . .
H9A H 0.4089 0.5564 1.0813 0.068 Uiso 1 1 calc R . .
C10 C 0.4041(2) 0.4824(2) 1.0150(3) 0.0633(15) Uani 1 1 d . . .
H10A H 0.4336 0.4618 1.0555 0.076 Uiso 1 1 calc R . .
C11 C 0.3765(2) 0.4563(2) 0.9391(3) 0.0513(13) Uani 1 1 d . . .
H11A H 0.3872 0.4184 0.9277 0.062 Uiso 1 1 calc R . .
C12 C 0.3324(2) 0.48796(19) 0.8802(2) 0.0369(11) Uani 1 1 d . . .
C13 C 0.3057(3) 0.40147(16) 0.7944(3) 0.0512(12) Uani 1 1 d . . .
H13A H 0.2859 0.3904 0.7370 0.077 Uiso 1 1 calc R . .
H13B H 0.2736 0.3859 0.8407 0.077 Uiso 1 1 calc R . .
H13C H 0.3573 0.3875 0.8012 0.077 Uiso 1 1 calc R . .
C14 C 0.3073(2) 0.49416(18) 0.7203(2) 0.0312(9) Uani 1 1 d . . .
C15 C 0.3419(2) 0.46897(18) 0.6458(2) 0.0395(11) Uani 1 1 d . . .
H15A H 0.3638 0.4331 0.6496 0.047 Uiso 1 1 calc R . .
C16 C 0.3426(2) 0.49859(19) 0.5674(3) 0.0455(12) Uani 1 1 d . . .
H16A H 0.3663 0.4830 0.5173 0.055 Uiso 1 1 calc R . .
C17 C 0.3091(2) 0.55053(18) 0.5614(2) 0.0364(10) Uani 1 1 d . . .
H17A H 0.3086 0.5702 0.5075 0.044 Uiso 1 1 calc R . .
C18 C 0.27585(19) 0.57348(16) 0.6375(2) 0.0295(9) Uani 1 1 d . . .
C19 C 0.2669(2) 0.66444(17) 0.5612(2) 0.0519(12) Uani 1 1 d . . .
H19A H 0.3177 0.6538 0.5421 0.078 Uiso 1 1 calc R . .
H19B H 0.2677 0.7028 0.5825 0.078 Uiso 1 1 calc R . .
H19C H 0.2318 0.6614 0.5118 0.078 Uiso 1 1 calc R . .
C20 C 0.1684(2) 0.63662(16) 0.6693(3) 0.0353(9) Uani 1 1 d . . .
C21 C 0.1134(3) 0.66387(19) 0.6182(3) 0.0526(13) Uani 1 1 d . . .
H21A H 0.1249 0.6768 0.5609 0.063 Uiso 1 1 calc R . .
C22 C 0.0421(3) 0.6713(2) 0.6535(3) 0.0672(15) Uani 1 1 d . . .
H22A H 0.0038 0.6886 0.6195 0.081 Uiso 1 1 calc R . .
C23 C 0.0261(2) 0.6535(2) 0.7392(3) 0.0608(14) Uani 1 1 d . . .
H23A H -0.0229 0.6584 0.7632 0.073 Uiso 1 1 calc R . .
C24 C 0.0836(2) 0.62841(18) 0.7891(3) 0.0428(11) Uani 1 1 d . . .
C57 C 0.4002(4) 0.7500 0.3269(5) 0.100(3) Uani 1 2 d S . .
H57A H 0.4245 0.7171 0.3021 0.120 Uiso 1 1 d R . .
Cl1 Cl 0.41300(12) 0.7500 0.44252(14) 0.0905(7) Uani 1 2 d S . .
Cl2 Cl 0.30314(14) 0.7500 0.29710(17) 0.1271(10) Uani 1 2 d S . .
P1 P 0.07584(7) 0.44504(6) 0.81179(8) 0.0579(4) Uani 1 1 d . . .
F1 F 0.0415(2) 0.49164(17) 0.74862(19) 0.1275(14) Uani 1 1 d . . .
F2 F 0.11405(18) 0.40051(13) 0.87773(19) 0.0964(10) Uani 1 1 d . . .
F3 F 0.01193(19) 0.40268(17) 0.7845(3) 0.1417(15) Uani 1 1 d . . .
F4 F 0.02390(15) 0.46746(13) 0.89076(17) 0.0856(10) Uani 1 1 d . . .
F5 F 0.14097(15) 0.48922(13) 0.84426(19) 0.0898(10) Uani 1 1 d . . .
F6 F 0.13064(18) 0.42314(16) 0.73536(17) 0.1179(14) Uani 1 1 d . . .
P2 P 0.18427(9) 0.2500 0.29897(9) 0.0396(4) Uani 1 2 d S . .
F7 F 0.1301(2) 0.2500 0.2136(2) 0.0802(13) Uani 1 2 d S . .
F8 F 0.1102(2) 0.2500 0.3610(2) 0.0750(12) Uani 1 2 d S . .
F9 F 0.2369(2) 0.2500 0.3850(2) 0.0688(11) Uani 1 2 d S . .
F10 F 0.25783(19) 0.2500 0.2365(2) 0.0634(11) Uani 1 2 d S . .
F11 F 0.18322(14) 0.31807(10) 0.29880(15) 0.0580(7) Uani 1 1 d . . .
P3 P 0.56752(10) 0.7500 1.12545(11) 0.0518(5) Uani 1 2 d S . .
F12 F 0.5924(5) 0.6891(3) 1.0992(5) 0.114(2) Uiso 0.50 1 d P A 1
F12' F 0.5400(5) 0.6863(4) 1.1411(5) 0.125(3) Uiso 0.50 1 d P . 2
F14 F 0.6055(3) 0.7500 1.2203(3) 0.1116(16) Uiso 1 2 d S A .
F16 F 0.5308(2) 0.7500 1.0272(2) 0.0784(12) Uiso 1 2 d S A .
F13 F 0.6505(5) 0.7500 1.0764(6) 0.093(3) Uiso 0.50 2 d SP A 1
F13' F 0.6410(4) 0.7094(4) 1.0966(5) 0.0232(19) Uiso 0.25 1 d P A 2
F15 F 0.4767(4) 0.7500 1.1521(5) 0.060(2) Uiso 0.50 2 d SP A 1
F15' F 0.5046(6) 0.7131(5) 1.1754(7) 0.057(3) Uiso 0.25 1 d P . 2
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
N6 Cu1 N8 90.02(12) . .
N6 Cu1 N2 178.32(14) . .
N8 Cu1 N2 90.51(13) . .
N6 Cu1 N4 89.82(13) . .
N8 Cu1 N4 177.89(13) . .
N2 Cu1 N4 89.71(13) . .
C2 N1 C24 119.6(4) . .
C2 N1 C1 117.4(4) . .
C24 N1 C1 115.7(4) . .
C6 N2 C2 119.4(4) . .
C6 N2 Cu1 120.5(3) . .
C2 N2 Cu1 120.1(3) . .
C6 N3 C8 119.1(4) . .
C6 N3 C7 116.9(4) . .
C8 N3 C7 116.3(4) . .
C12 N4 C8 118.5(3) . .
C12 N4 Cu1 120.7(2) . .
C8 N4 Cu1 120.2(3) . .
C12 N5 C14 121.8(3) . .
C12 N5 C13 117.5(3) . .
C14 N5 C13 116.3(3) . .
C14 N6 C18 117.8(3) . .
C14 N6 Cu1 121.0(2) . .
C18 N6 Cu1 121.2(2) . .
C18 N7 C20 121.8(3) . .
C18 N7 C19 116.7(3) . .
C20 N7 C19 116.6(3) . .
C20 N8 C24 119.1(3) . .
C20 N8 Cu1 120.8(2) . .
C24 N8 Cu1 120.2(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 C3 121.2(5) . .
N2 C2 N1 117.3(4) . .
C3 C2 N1 121.4(5) . .
C4 C3 C2 118.9(5) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C5 C4 C3 120.5(5) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 119.0(5) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
N2 C6 N3 117.4(4) . .
N2 C6 C5 120.8(5) . .
N3 C6 C5 121.7(5) . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N4 C8 C9 122.9(4) . .
N4 C8 N3 116.8(4) . .
C9 C8 N3 120.4(4) . .
C8 C9 C10 118.1(4) . .
C8 C9 H9A 121.0 . .
C10 C9 H9A 121.0 . .
C9 C10 C11 120.7(4) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C10 C11 C12 118.4(5) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
N4 C12 N5 118.1(3) . .
N4 C12 C11 121.3(4) . .
N5 C12 C11 120.5(4) . .
N5 C13 H13A 109.5 . .
N5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N6 C14 C15 122.4(3) . .
N6 C14 N5 118.8(3) . .
C15 C14 N5 118.7(4) . .
C16 C15 C14 118.0(4) . .
C16 C15 H15A 121.0 . .
C14 C15 H15A 121.0 . .
C17 C16 C15 121.0(4) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C16 C17 C18 118.4(4) . .
C16 C17 H17A 120.8 . .
C18 C17 H17A 120.8 . .
N6 C18 C17 122.4(4) . .
N6 C18 N7 117.8(3) . .
C17 C18 N7 119.9(3) . .
N7 C19 H19A 109.5 . .
N7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N8 C20 C21 122.0(4) . .
N8 C20 N7 118.1(3) . .
C21 C20 N7 119.9(4) . .
C22 C21 C20 118.4(4) . .
C22 C21 H21A 120.8 . .
C20 C21 H21A 120.8 . .
C21 C22 C23 120.4(4) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C24 119.3(4) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
N8 C24 C23 120.8(4) . .
N8 C24 N1 117.6(4) . .
C23 C24 N1 121.6(4) . .
Cl1 C57 Cl2 112.2(4) . .
Cl1 C57 H57A 109.1 . .
Cl2 C57 H57A 109.1 . .
F3 P1 F1 91.3(2) . .
F3 P1 F6 91.7(2) . .
F1 P1 F6 91.34(18) . .
F3 P1 F4 90.25(19) . .
F1 P1 F4 89.86(17) . .
F6 P1 F4 177.69(18) . .
F3 P1 F2 92.0(2) . .
F1 P1 F2 176.7(2) . .
F6 P1 F2 88.88(18) . .
F4 P1 F2 89.80(17) . .
F3 P1 F5 177.7(2) . .
F1 P1 F5 89.7(2) . .
F6 P1 F5 90.42(19) . .
F4 P1 F5 87.61(15) . .
F2 P1 F5 87.06(17) . .
F9 P2 F10 90.8(2) . .
F9 P2 F8 89.6(2) . .
F10 P2 F8 179.6(2) . .
F9 P2 F7 179.0(2) . .
F10 P2 F7 90.2(2) . .
F8 P2 F7 89.4(2) . .
F9 P2 F11 90.45(10) . 7_565
F10 P2 F11 90.47(10) . 7_565
F8 P2 F11 89.53(10) . 7_565
F7 P2 F11 89.55(10) . 7_565
F9 P2 F11 90.45(10) . .
F10 P2 F11 90.47(10) . .
F8 P2 F11 89.53(10) . .
F7 P2 F11 89.55(10) . .
F11 P2 F11 178.7(2) 7_565 .
F12 P3 F12 135.8(7) 7_575 .
F12 P3 F14 96.4(3) 7_575 .
F12 P3 F14 96.4(3) . .
F12 P3 F15' 145.1(6) 7_575 .
F12 P3 F15' 78.6(5) . .
F14 P3 F15' 82.1(4) . .
F12 P3 F15' 78.6(5) 7_575 7_575
F12 P3 F15' 145.1(6) . 7_575
F14 P3 F15' 82.1(4) . 7_575
F15' P3 F15' 66.7(8) . 7_575
F12 P3 F12' 173.7(4) 7_575 .
F12 P3 F12' 41.1(3) . .
F14 P3 F12' 89.6(3) . .
F15' P3 F12' 37.5(4) . .
F15' P3 F12' 104.1(7) 7_575 .
F12 P3 F12' 41.1(3) 7_575 7_575
F12 P3 F12' 173.7(4) . 7_575
F14 P3 F12' 89.6(3) . 7_575
F15' P3 F12' 104.1(6) . 7_575
F15' P3 F12' 37.5(4) 7_575 7_575
F12' P3 F12' 141.1(7) . 7_575
F12 P3 F16 83.1(3) 7_575 .
F12 P3 F16 83.1(3) . .
F14 P3 F16 178.5(3) . .
F15' P3 F16 99.1(4) . .
F15' P3 F16 99.1(4) 7_575 .
F12' P3 F16 90.9(3) . .
F12' P3 F16 90.9(3) 7_575 .
F12 P3 F13 68.7(3) 7_575 .
F12 P3 F13 68.7(3) . .
F14 P3 F13 92.0(4) . .
F15' P3 F13 145.9(4) . .
F15' P3 F13 145.9(4) 7_575 .
F12' P3 F13 109.4(3) . .
F12' P3 F13 109.4(3) 7_575 .
F16 P3 F13 86.5(4) . .
F12 P3 F15 109.4(3) 7_575 .
F12 P3 F15 109.4(3) . .
F14 P3 F15 100.8(3) . .
F15' P3 F15 38.4(4) . .
F15' P3 F15 38.4(4) 7_575 .
F12' P3 F15 71.0(3) . .
F12' P3 F15 71.0(3) 7_575 .
F16 P3 F15 80.7(3) . .
F13 P3 F15 167.2(4) . .
F12 P3 F13' 35.0(3) 7_575 7_575
F12 P3 F13' 104.9(5) . 7_575
F14 P3 F13' 84.9(3) . 7_575
F15' P3 F13' 166.9(5) . 7_575
F15' P3 F13' 109.6(5) 7_575 7_575
F12' P3 F13' 144.7(5) . 7_575
F12' P3 F13' 73.8(4) 7_575 7_575
F16 P3 F13' 93.9(3) . 7_575
F13 P3 F13' 36.3(3) . 7_575
F15 P3 F13' 144.3(3) . 7_575
F12 P3 F13' 104.9(5) 7_575 .
F12 P3 F13' 35.0(3) . .
F14 P3 F13' 84.9(3) . .
F15' P3 F13' 109.6(5) . .
F15' P3 F13' 166.9(4) 7_575 .
F12' P3 F13' 73.8(4) . .
F12' P3 F13' 144.7(5) 7_575 .
F16 P3 F13' 93.9(3) . .
F13 P3 F13' 36.3(3) . .
F15 P3 F13' 144.3(3) . .
F13' P3 F13' 71.0(6) 7_575 .
F15' F12' P3 70.6(8) . .
F12' F15' P3 71.9(8) . .
F12' F15' F15' 128.4(8) . 7_575
P3 F15' F15' 56.7(4) . 7_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.960(3) .
Cu1 N8 1.973(3) .
Cu1 N2 1.974(3) .
Cu1 N4 1.984(3) .
N1 C2 1.394(5) .
N1 C24 1.399(5) .
N1 C1 1.473(5) .
N2 C6 1.342(5) .
N2 C2 1.358(5) .
N3 C6 1.390(5) .
N3 C8 1.404(5) .
N3 C7 1.467(5) .
N4 C12 1.344(5) .
N4 C8 1.349(4) .
N5 C12 1.384(4) .
N5 C14 1.400(4) .
N5 C13 1.486(5) .
N6 C14 1.343(5) .
N6 C18 1.354(4) .
N7 C18 1.388(4) .
N7 C20 1.397(4) .
N7 C19 1.472(4) .
N8 C20 1.349(4) .
N8 C24 1.349(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.377(5) .
C3 C4 1.371(7) .
C3 H3A 0.9300 .
C4 C5 1.354(7) .
C4 H4A 0.9300 .
C5 C6 1.403(6) .
C5 H5A 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.363(5) .
C9 C10 1.367(6) .
C9 H9A 0.9300 .
C10 C11 1.376(6) .
C10 H10A 0.9300 .
C11 C12 1.385(5) .
C11 H11A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.397(5) .
C15 C16 1.365(5) .
C15 H15A 0.9300 .
C16 C17 1.359(5) .
C16 H16A 0.9300 .
C17 C18 1.386(5) .
C17 H17A 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.381(5) .
C21 C22 1.355(5) .
C21 H21A 0.9300 .
C22 C23 1.377(5) .
C22 H22A 0.9300 .
C23 C24 1.378(5) .
C23 H23A 0.9300 .
C57 Cl1 1.741(7) .
C57 Cl2 1.741(7) .
C57 H57A 0.9600 .
P1 F3 1.548(3) .
P1 F1 1.567(3) .
P1 F6 1.573(3) .
P1 F4 1.576(3) .
P1 F2 1.586(3) .
P1 F5 1.613(3) .
P2 F9 1.577(3) .
P2 F10 1.582(3) .
P2 F8 1.584(3) .
P2 F7 1.584(3) .
P2 F11 1.607(2) 7_565
P2 F11 1.607(2) .
P3 F12 1.551(8) 7_575
P3 F12 1.551(8) .
P3 F14 1.563(5) .
P3 F15' 1.583(10) .
P3 F15' 1.583(10) 7_575
P3 F12' 1.596(8) .
P3 F12' 1.596(8) 7_575
P3 F16 1.601(4) .
P3 F13 1.616(9) .
P3 F15 1.625(7) .
P3 F13' 1.652(8) 7_575
P3 F13' 1.652(8) .
F12' F15' 1.021(11) .
F15' F15' 1.74(2) 7_575
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
N6 Cu1 N2 C6 -34(5) . .
N8 Cu1 N2 C6 -142.7(3) . .
N4 Cu1 N2 C6 39.4(3) . .
N6 Cu1 N2 C2 142(4) . .
N8 Cu1 N2 C2 33.7(3) . .
N4 Cu1 N2 C2 -144.2(3) . .
N6 Cu1 N4 C12 -39.7(3) . .
N8 Cu1 N4 C12 46(4) . .
N2 Cu1 N4 C12 141.9(3) . .
N6 Cu1 N4 C8 148.3(3) . .
N8 Cu1 N4 C8 -126(3) . .
N2 Cu1 N4 C8 -30.1(3) . .
N8 Cu1 N6 C14 -147.1(3) . .
N2 Cu1 N6 C14 105(5) . .
N4 Cu1 N6 C14 30.8(3) . .
N8 Cu1 N6 C18 36.7(3) . .
N2 Cu1 N6 C18 -72(5) . .
N4 Cu1 N6 C18 -145.4(3) . .
N6 Cu1 N8 C20 -34.5(3) . .
N2 Cu1 N8 C20 143.9(3) . .
N4 Cu1 N8 C20 -120(3) . .
N6 Cu1 N8 C24 145.8(3) . .
N2 Cu1 N8 C24 -35.8(3) . .
N4 Cu1 N8 C24 60(4) . .
C6 N2 C2 C3 -2.4(6) . .
Cu1 N2 C2 C3 -178.8(3) . .
C6 N2 C2 N1 179.2(4) . .
Cu1 N2 C2 N1 2.7(5) . .
C24 N1 C2 N2 -56.3(5) . .
C1 N1 C2 N2 154.8(4) . .
C24 N1 C2 C3 125.2(5) . .
C1 N1 C2 C3 -23.7(6) . .
N2 C2 C3 C4 4.5(7) . .
N1 C2 C3 C4 -177.0(4) . .
C2 C3 C4 C5 -2.7(8) . .
C3 C4 C5 C6 -1.2(8) . .
C2 N2 C6 N3 175.9(4) . .
Cu1 N2 C6 N3 -7.7(5) . .
C2 N2 C6 C5 -1.7(6) . .
Cu1 N2 C6 C5 174.7(3) . .
C8 N3 C6 N2 -50.7(5) . .
C7 N3 C6 N2 161.0(3) . .
C8 N3 C6 C5 126.8(4) . .
C7 N3 C6 C5 -21.5(6) . .
C4 C5 C6 N2 3.5(7) . .
C4 C5 C6 N3 -174.0(5) . .
C12 N4 C8 C9 -1.6(6) . .
Cu1 N4 C8 C9 170.5(3) . .
C12 N4 C8 N3 178.3(3) . .
Cu1 N4 C8 N3 -9.5(5) . .
C6 N3 C8 N4 60.7(5) . .
C7 N3 C8 N4 -150.8(3) . .
C6 N3 C8 C9 -119.3(4) . .
C7 N3 C8 C9 29.2(6) . .
N4 C8 C9 C10 -1.5(7) . .
N3 C8 C9 C10 178.5(4) . .
C8 C9 C10 C11 2.5(7) . .
C9 C10 C11 C12 -0.4(7) . .
C8 N4 C12 N5 -176.5(3) . .
Cu1 N4 C12 N5 11.4(5) . .
C8 N4 C12 C11 3.9(6) . .
Cu1 N4 C12 C11 -168.3(3) . .
C14 N5 C12 N4 42.4(5) . .
C13 N5 C12 N4 -161.9(3) . .
C14 N5 C12 C11 -137.9(4) . .
C13 N5 C12 C11 17.8(5) . .
C10 C11 C12 N4 -2.9(6) . .
C10 C11 C12 N5 177.4(4) . .
C18 N6 C14 C15 1.4(5) . .
Cu1 N6 C14 C15 -174.9(3) . .
C18 N6 C14 N5 -178.6(3) . .
Cu1 N6 C14 N5 5.1(5) . .
C12 N5 C14 N6 -52.5(5) . .
C13 N5 C14 N6 151.5(4) . .
C12 N5 C14 C15 127.6(4) . .
C13 N5 C14 C15 -28.5(5) . .
N6 C14 C15 C16 -0.1(6) . .
N5 C14 C15 C16 179.8(3) . .
C14 C15 C16 C17 -1.4(6) . .
C15 C16 C17 C18 1.6(6) . .
C14 N6 C18 C17 -1.2(5) . .
Cu1 N6 C18 C17 175.1(3) . .
C14 N6 C18 N7 178.9(3) . .
Cu1 N6 C18 N7 -4.8(4) . .
C16 C17 C18 N6 -0.3(6) . .
C16 C17 C18 N7 179.6(3) . .
C20 N7 C18 N6 -48.0(5) . .
C19 N7 C18 N6 157.5(3) . .
C20 N7 C18 C17 132.1(4) . .
C19 N7 C18 C17 -22.4(5) . .
C24 N8 C20 C21 1.0(6) . .
Cu1 N8 C20 C21 -178.7(3) . .
C24 N8 C20 N7 -179.5(3) . .
Cu1 N8 C20 N7 0.7(5) . .
C18 N7 C20 N8 50.3(5) . .
C19 N7 C20 N8 -155.1(3) . .
C18 N7 C20 C21 -130.2(4) . .
C19 N7 C20 C21 24.3(5) . .
N8 C20 C21 C22 -2.7(7) . .
N7 C20 C21 C22 177.9(4) . .
C20 C21 C22 C23 1.8(8) . .
C21 C22 C23 C24 0.6(8) . .
C20 N8 C24 C23 1.5(6) . .
Cu1 N8 C24 C23 -178.8(3) . .
C20 N8 C24 N1 -178.4(4) . .
Cu1 N8 C24 N1 1.3(5) . .
C22 C23 C24 N8 -2.3(7) . .
C22 C23 C24 N1 177.6(5) . .
C2 N1 C24 N8 54.0(6) . .
C1 N1 C24 N8 -156.6(4) . .
C2 N1 C24 C23 -125.9(5) . .
C1 N1 C24 C23 23.5(6) . .
F12 P3 F12' F15' -119(5) 7_575 .
F12 P3 F12' F15' 177.8(12) . .
F14 P3 F12' F15' 77.5(8) . .
F15' P3 F12' F15' -4.3(5) 7_575 .
F12' P3 F12' F15' -11.4(14) 7_575 .
F16 P3 F12' F15' -103.9(8) . .
F13 P3 F12' F15' 169.5(8) . .
F15 P3 F12' F15' -24.0(8) . .
F13' P3 F12' F15' 158.1(8) 7_575 .
F13' P3 F12' F15' 162.3(9) . .
P3 F12' F15' F15' 4.8(6) . 7_575
F12 P3 F15' F12' 170.3(6) 7_575 .
F12 P3 F15' F12' -1.5(8) . .
F14 P3 F15' F12' -99.7(7) . .
F15' P3 F15' F12' 175.5(6) 7_575 .
F12' P3 F15' F12' 172.6(9) 7_575 .
F16 P3 F15' F12' 79.4(7) . .
F13 P3 F15' F12' -17.8(13) . .
F15 P3 F15' F12' 141.7(12) . .
F13' P3 F15' F12' -108(2) 7_575 .
F13' P3 F15' F12' -18.0(9) . .
F12 P3 F15' F15' -5.2(6) 7_575 7_575
F12 P3 F15' F15' -177.0(3) . 7_575
F14 P3 F15' F15' 84.8(3) . 7_575
F12' P3 F15' F15' -175.5(6) . 7_575
F12' P3 F15' F15' -2.8(4) 7_575 7_575
F16 P3 F15' F15' -96.0(3) . 7_575
F13 P3 F15' F15' 166.7(10) . 7_575
F15 P3 F15' F15' -33.8(8) . 7_575
F13' P3 F15' F15' 76(2) 7_575 7_575
F13' P3 F15' F15' 166.5(5) . 7_575
