#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332635
loop_
_publ_author_name
'Li, Lei'
'Sarjeant, Amy A. Narducci'
'Karlin, Kenneth D.'
_publ_section_title
;
 Reactivity Study of a Hydroperoxodicopper(II) Complex: 
 Hydroxylation, Dehydrogenation, and Ligand Cross-Link Reactions
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7160
_journal_page_last               7172
_journal_paper_doi               10.1021/ic060598x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C56 H56 Cl2 Cu3 N10 O2, 2(F6 P)'
_chemical_formula_sum            'C56 H56 Cl2 Cu3 F12 N10 O2 P2'
_chemical_formula_weight         1452.57
_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_date
;
'Thu Mar 23 16:24:12 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.138(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.968(3)
_cell_length_b                   23.836(3)
_cell_length_c                   17.8162(17)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    110
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      1.24
_cell_volume                     8305(2)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      -0.0050440779
_diffrn_orient_matrix_UB_12      -0.0226629263
_diffrn_orient_matrix_UB_13      0.0204791132
_diffrn_orient_matrix_UB_21      0.0170938243
_diffrn_orient_matrix_UB_22      0.0153141052
_diffrn_orient_matrix_UB_23      0.0449892915
_diffrn_orient_matrix_UB_31      -0.0316654089
_diffrn_orient_matrix_UB_32      0.0118329626
_diffrn_orient_matrix_UB_33      -0.0188586842
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43657
_diffrn_reflns_resolution_max    0.83
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.71
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.92832
_exptl_absorpt_correction_T_max  0.96512
_exptl_absorpt_correction_T_min  0.78346
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.13709
_exptl_crystal_size_mid          0.05826
_exptl_crystal_size_min          0.01928
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                3883
_reflns_number_total             7587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060598xsup2.cif
_cod_data_source_block           x0118
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8305.2(14)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4332635
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_cell_measurement_resolution_max 1.04
#END Tags that were not found in dictionaries
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 0.16176(4) 0.76997(3) 0.95577(6) 0.0450(2) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.87036(4) 0.7500 0.0345(3) Uani 1 2 d S . .
Cl1 Cl 0.21093(8) 0.80381(7) 0.89737(13) 0.0585(5) Uani 1 1 d . . .
O1 O -0.06327(18) 0.81315(14) 0.6312(3) 0.0362(9) Uani 1 1 d . . .
N1 N 0.1224(2) 0.7007(2) 0.8724(4) 0.0490(13) Uani 1 1 d . . .
N2 N 0.1295(2) 0.7323(2) 1.0240(4) 0.0446(12) Uani 1 1 d . . .
N3 N 0.2038(2) 0.8242(2) 1.0672(4) 0.0515(13) Uani 1 1 d . . .
N4 N 0.0771(3) 0.9372(2) 0.8351(3) 0.0465(12) Uani 1 1 d . . .
N5 N -0.0516(2) 0.86431(18) 0.7958(3) 0.0321(10) Uani 1 1 d . . .
C1 C 0.1106(3) 0.6918(3) 0.7878(5) 0.0575(18) Uani 1 1 d . . .
H1A H 0.1179 0.7217 0.7603 0.069 Uiso 1 1 calc R . .
C2 C 0.0888(4) 0.6415(4) 0.7402(6) 0.076(2) Uani 1 1 d . . .
H2A H 0.0802 0.6362 0.6800 0.091 Uiso 1 1 calc R . .
C3 C 0.0798(4) 0.5997(4) 0.7806(8) 0.093(3) Uani 1 1 d . . .
H3A H 0.0659 0.5638 0.7497 0.111 Uiso 1 1 calc R . .
C4 C 0.0905(4) 0.6079(3) 0.8665(7) 0.078(2) Uani 1 1 d . . .
H4A H 0.0832 0.5781 0.8939 0.094 Uiso 1 1 calc R . .
C5 C 0.1116(3) 0.6589(3) 0.9116(5) 0.0504(16) Uani 1 1 d . . .
C6 C 0.1271(3) 0.6708(2) 1.0068(5) 0.0519(16) Uani 1 1 d . . .
H6A H 0.0915 0.6535 1.0047 0.062 Uiso 1 1 calc R . .
H6B H 0.1717 0.6539 1.0629 0.062 Uiso 1 1 calc R . .
C7 C 0.1808(3) 0.7486(3) 1.1304(5) 0.0532(17) Uani 1 1 d . . .
H7A H 0.2211 0.7237 1.1656 0.064 Uiso 1 1 calc R . .
H7B H 0.1609 0.7447 1.1621 0.064 Uiso 1 1 calc R . .
C8 C 0.2019(3) 0.8076(3) 1.1379(5) 0.0555(17) Uani 1 1 d . . .
C9 C 0.2220(4) 0.8433(4) 1.2146(6) 0.080(2) Uani 1 1 d . . .
H9A H 0.2204 0.8316 1.2640 0.096 Uiso 1 1 calc R . .
C10 C 0.2444(5) 0.8963(5) 1.2170(7) 0.097(3) Uani 1 1 d . . .
H10A H 0.2586 0.9215 1.2688 0.117 Uiso 1 1 calc R . .
C11 C 0.2464(4) 0.9125(3) 1.1459(8) 0.086(3) Uani 1 1 d . . .
H11A H 0.2613 0.9492 1.1474 0.104 Uiso 1 1 calc R . .
C12 C 0.2268(3) 0.8758(3) 1.0719(6) 0.067(2) Uani 1 1 d . . .
H12A H 0.2295 0.8869 1.0233 0.080 Uiso 1 1 calc R . .
C13 C 0.0612(3) 0.7564(2) 0.9779(4) 0.0436(15) Uani 1 1 d . . .
C14 C 0.0264(3) 0.7398(2) 1.0090(4) 0.0466(15) Uani 1 1 d . . .
H14A H 0.0458 0.7112 1.0580 0.056 Uiso 1 1 calc R . .
C15 C -0.0349(3) 0.7633(3) 0.9714(5) 0.0489(16) Uani 1 1 d . A .
C16 C -0.0625(3) 0.8041(2) 0.8991(4) 0.0435(14) Uani 1 1 d . . .
H16A H -0.1050 0.8208 0.8716 0.052 Uiso 1 1 calc R . .
C17 C -0.0294(3) 0.8213(2) 0.8660(4) 0.0347(13) Uani 1 1 d . . .
C18 C 0.0338(3) 0.7974(2) 0.9025(4) 0.0333(12) Uani 1 1 d . . .
C19 C -0.0717(4) 0.7445(3) 1.0079(6) 0.068(2) Uani 1 1 d . . .
C20 C -0.1406(8) 0.7247(7) 0.9246(13) 0.073(4) Uani 0.60 1 d P A 1
H20A H -0.1661 0.7545 0.8746 0.088 Uiso 0.60 1 calc PR A 1
H20B H -0.1641 0.7148 0.9488 0.088 Uiso 0.60 1 calc PR A 1
H20C H -0.1379 0.6917 0.8946 0.088 Uiso 0.60 1 calc PR A 1
C21 C -0.0784(8) 0.7985(5) 1.0535(11) 0.075(4) Uani 0.60 1 d P A 1
H21A H -0.0328 0.8119 1.1110 0.090 Uiso 0.60 1 calc PR A 1
H21B H -0.1038 0.7887 1.0747 0.090 Uiso 0.60 1 calc PR A 1
H21C H -0.1029 0.8280 1.0028 0.090 Uiso 0.60 1 calc PR A 1
C22 C -0.0313(10) 0.7037(7) 1.0951(15) 0.075(5) Uani 0.60 1 d P A 1
H22A H 0.0159 0.7170 1.1454 0.090 Uiso 0.60 1 calc PR A 1
H22B H -0.0314 0.6665 1.0714 0.090 Uiso 0.60 1 calc PR A 1
H22C H -0.0525 0.7012 1.1246 0.090 Uiso 0.60 1 calc PR A 1
C20' C -0.0932(13) 0.6772(11) 0.966(2) 0.109(9) Uani 0.40 1 d P A 2
H20D H -0.0527 0.6573 0.9858 0.131 Uiso 0.40 1 calc PR A 2
H20E H -0.1287 0.6773 0.8928 0.131 Uiso 0.40 1 calc PR A 2
H20F H -0.1105 0.6583 0.9940 0.131 Uiso 0.40 1 calc PR A 2
C21' C -0.1470(19) 0.7616(14) 0.934(3) 0.145(18) Uani 0.40 1 d P A 2
H21D H -0.1506 0.8021 0.9223 0.174 Uiso 0.40 1 calc PR A 2
H21E H -0.1681 0.7521 0.9624 0.174 Uiso 0.40 1 calc PR A 2
H21F H -0.1705 0.7414 0.8715 0.174 Uiso 0.40 1 calc PR A 2
C22' C -0.023(2) 0.7366(11) 1.114(3) 0.097(10) Uani 0.40 1 d P A 2
H22D H 0.0042 0.7709 1.1462 0.116 Uiso 0.40 1 calc PR A 2
H22E H 0.0076 0.7054 1.1305 0.116 Uiso 0.40 1 calc PR A 2
H22F H -0.0470 0.7283 1.1378 0.116 Uiso 0.40 1 calc PR A 2
C23 C 0.0869(4) 0.9747(3) 0.8982(5) 0.074(2) Uani 1 1 d . . .
H23A H 0.0556 0.9764 0.9087 0.088 Uiso 1 1 calc R . .
C24 C 0.1408(6) 1.0112(4) 0.9486(7) 0.111(3) Uani 1 1 d . . .
H24A H 0.1460 1.0381 0.9925 0.134 Uiso 1 1 calc R . .
C25 C 0.1888(5) 1.0089(4) 0.9353(7) 0.104(3) Uani 1 1 d . . .
H25A H 0.2278 1.0327 0.9726 0.125 Uiso 1 1 calc R . .
C26 C 0.1783(4) 0.9723(3) 0.8685(5) 0.067(2) Uani 1 1 d . . .
H26A H 0.2082 0.9711 0.8552 0.081 Uiso 1 1 calc R . .
C27 C 0.1216(3) 0.9359(2) 0.8190(4) 0.0434(14) Uani 1 1 d . . .
C28 C 0.1045(3) 0.8944(2) 0.7457(4) 0.0368(13) Uani 1 1 d . . .
H28A H 0.1324 0.8900 0.7293 0.044 Uiso 1 1 calc R . .
P1 P -0.27944(11) 0.91982(9) 0.75483(18) 0.0885(8) Uani 1 1 d D . .
F1 F -0.3401(2) 0.87751(18) 0.7062(4) 0.1003(16) Uani 1 1 d D B .
F2 F -0.2230(6) 0.9658(4) 0.7979(14) 0.090(6) Uani 0.50 1 d PD B 1
F3 F -0.2248(10) 0.8746(7) 0.786(2) 0.213(16) Uani 0.50 1 d PD B 1
F4 F -0.3091(7) 0.9355(5) 0.6475(5) 0.079(4) Uani 0.50 1 d PD B 1
F5 F -0.3183(11) 0.9676(10) 0.760(2) 0.33(3) Uani 0.50 1 d PD B 1
F6 F -0.2541(12) 0.8977(5) 0.8571(8) 0.142(7) Uani 0.50 1 d PD B 1
F2' F -0.2149(10) 0.9579(11) 0.806(2) 0.244(18) Uani 0.50 1 d PD B 2
F3' F -0.2382(5) 0.8694(5) 0.7608(11) 0.093(7) Uani 0.50 1 d PD B 2
F4' F -0.2725(14) 0.9140(10) 0.6742(15) 0.202(13) Uani 0.50 1 d PD B 2
F5' F -0.3304(6) 0.9694(5) 0.7204(15) 0.164(10) Uani 0.50 1 d PD B 2
F6' F -0.2685(18) 0.9328(16) 0.8507(17) 0.251(18) Uani 0.50 1 d PD B 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'
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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18.00 -24.00 -1.00 0.0462
-21.00 19.00 0.00 0.0193
-6.00 -2.00 27.00 0.1329
18.00 24.00 1.00 0.0370
9.00 0.00 -26.00 0.1371
-10.00 -31.00 0.00 0.0426
-24.00 -7.00 1.00 0.0284
21.00 -19.00 0.00 0.0227
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
N3 Cu1 N1 163.2(2) . .
N3 Cu1 N2 82.3(2) . .
N1 Cu1 N2 82.6(2) . .
N3 Cu1 O1 91.11(17) . 2_556
N1 Cu1 O1 94.25(17) . 2_556
N2 Cu1 O1 83.37(15) . 2_556
N3 Cu1 Cl1 97.00(16) . .
N1 Cu1 Cl1 96.93(15) . .
N2 Cu1 Cl1 171.71(14) . .
O1 Cu1 Cl1 104.90(10) 2_556 .
N5 Cu2 N5 171.7(3) 2_556 .
N5 Cu2 O1 94.28(15) 2_556 2_556
N5 Cu2 O1 80.30(15) . 2_556
N5 Cu2 O1 80.30(15) 2_556 .
N5 Cu2 O1 94.28(15) . .
O1 Cu2 O1 99.6(2) 2_556 .
N5 Cu2 N4 77.36(18) 2_556 .
N5 Cu2 N4 108.92(17) . .
O1 Cu2 N4 91.26(16) 2_556 .
O1 Cu2 N4 155.80(15) . .
N5 Cu2 N4 108.91(17) 2_556 2_556
N5 Cu2 N4 77.36(17) . 2_556
O1 Cu2 N4 155.80(15) 2_556 2_556
O1 Cu2 N4 91.25(16) . 2_556
N4 Cu2 N4 87.3(2) . 2_556
C18 O1 Cu2 110.0(3) 2_556 .
C18 O1 Cu1 107.8(3) 2_556 2_556
Cu2 O1 Cu1 142.13(16) . 2_556
C1 N1 C5 119.6(6) . .
C1 N1 Cu1 126.4(5) . .
C5 N1 Cu1 113.9(4) . .
C7 N2 C6 113.7(5) . .
C7 N2 C13 110.1(4) . .
C6 N2 C13 113.0(5) . .
C7 N2 Cu1 105.4(4) . .
C6 N2 Cu1 106.5(3) . .
C13 N2 Cu1 107.6(3) . .
C12 N3 C8 119.7(6) . .
C12 N3 Cu1 125.9(5) . .
C8 N3 Cu1 114.0(4) . .
C23 N4 C27 118.5(6) . .
C23 N4 Cu2 130.8(5) . .
C27 N4 Cu2 110.6(4) . .
C28 N5 C17 125.6(4) 2_556 .
C28 N5 Cu2 119.0(4) 2_556 .
C17 N5 Cu2 115.1(3) . .
N1 C1 C2 122.2(7) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 118.2(7) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
C2 C3 C4 120.8(8) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 119.6(8) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
N1 C5 C4 119.7(6) . .
N1 C5 C6 117.2(6) . .
C4 C5 C6 123.1(6) . .
N2 C6 C5 111.3(5) . .
N2 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
N2 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N2 C7 C8 109.4(5) . .
N2 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
N2 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
N3 C8 C9 121.1(7) . .
N3 C8 C7 115.5(6) . .
C9 C8 C7 123.3(7) . .
C10 C9 C8 118.1(8) . .
C10 C9 H9A 121.0 . .
C8 C9 H9A 121.0 . .
C11 C10 C9 120.4(9) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C10 C11 C12 119.9(9) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
N3 C12 C11 120.8(8) . .
N3 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C14 C13 C18 121.4(5) . .
C14 C13 N2 121.3(5) . .
C18 C13 N2 117.3(5) . .
C15 C14 C13 122.5(5) . .
C15 C14 H14A 118.7 . .
C13 C14 H14A 118.7 . .
C14 C15 C16 117.7(5) . .
C14 C15 C19 121.3(5) . .
C16 C15 C19 121.0(6) . .
C15 C16 C17 121.2(5) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C16 C17 N5 125.7(5) . .
C16 C17 C18 122.5(5) . .
N5 C17 C18 111.8(4) . .
O1 C18 C13 123.8(5) 2_556 .
O1 C18 C17 121.6(4) 2_556 .
C13 C18 C17 114.7(5) . .
C22' C19 C20 136.5(14) . .
C22' C19 C22 32.3(11) . .
C20 C19 C22 113.0(11) . .
C22' C19 C21' 133.3(19) . .
C20 C19 C21' 36.2(14) . .
C22 C19 C21' 132.7(12) . .
C22' C19 C15 109.9(14) . .
C20 C19 C15 110.6(8) . .
C22 C19 C15 114.6(8) . .
C21' C19 C15 111.3(11) . .
C22' C19 C21 74.5(14) . .
C20 C19 C21 107.8(9) . .
C22 C19 C21 103.3(11) . .
C21' C19 C21 73.3(16) . .
C15 C19 C21 106.8(7) . .
C22' C19 C20' 102.0(14) . .
C20 C19 C20' 54.6(11) . .
C22 C19 C20' 69.8(11) . .
C21' C19 C20' 90.5(18) . .
C15 C19 C20' 101.6(8) . .
C21 C19 C20' 150.8(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
C19 C20' H20D 109.5 . .
C19 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C19 C21' H21D 109.5 . .
C19 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C19 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C19 C22' H22D 109.5 . .
C19 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C19 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
N4 C23 C24 122.1(8) . .
N4 C23 H23A 119.0 . .
C24 C23 H23A 119.0 . .
C23 C24 C25 120.0(8) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 118.8(8) . .
C26 C25 H25A 120.6 . .
C24 C25 H25A 120.6 . .
C25 C26 C27 118.1(7) . .
C25 C26 H26A 121.0 . .
C27 C26 H26A 121.0 . .
N4 C27 C26 122.5(6) . .
N4 C27 C28 113.8(5) . .
C26 C27 C28 123.7(6) . .
N5 C28 C27 118.8(5) 2_556 .
N5 C28 H28A 120.6 2_556 .
C27 C28 H28A 120.6 . .
F3 P1 F3' 13.3(14) . .
F3 P1 F4' 68.8(14) . .
F3' P1 F4' 60.6(11) . .
F3 P1 F5' 173.5(13) . .
F3' P1 F5' 165.6(10) . .
F4' P1 F5' 106.5(14) . .
F3 P1 F5 161.9(16) . .
F3' P1 F5 173.5(14) . .
F4' P1 F5 126.0(17) . .
F5' P1 F5 20.5(16) . .
F3 P1 F6' 106(2) . .
F3' P1 F6' 116.9(17) . .
F4' P1 F6' 165.7(13) . .
F5' P1 F6' 77.2(18) . .
F5 P1 F6' 56.7(17) . .
F3 P1 F4 101.4(12) . .
F3' P1 F4 91.7(8) . .
F4' P1 F4 33.0(12) . .
F5' P1 F4 74.5(10) . .
F5 P1 F4 94.8(13) . .
F6' P1 F4 151.1(17) . .
F3 P1 F1 95.8(9) . .
F3' P1 F1 86.4(5) . .
F4' P1 F1 96.7(8) . .
F5' P1 F1 89.2(6) . .
F5 P1 F1 92.8(10) . .
F6' P1 F1 97.2(10) . .
F4 P1 F1 88.3(6) . .
F3 P1 F6 76.6(14) . .
F3' P1 F6 85.3(9) . .
F4' P1 F6 145.4(13) . .
F5' P1 F6 108.0(11) . .
F5 P1 F6 88.2(16) . .
F6' P1 F6 33.1(16) . .
F4 P1 F6 173.5(8) . .
F1 P1 F6 85.8(8) . .
F3 P1 F2' 79.5(13) . .
F3' P1 F2' 88.9(12) . .
F4' P1 F2' 81.8(14) . .
F5' P1 F2' 95.5(13) . .
F5 P1 F2' 91.7(15) . .
F6' P1 F2' 84.1(16) . .
F4 P1 F2' 92.7(14) . .
F1 P1 F2' 175.3(11) . .
F6 P1 F2' 92.9(15) . .
F3 P1 F2 88.3(10) . .
F3' P1 F2 97.2(8) . .
F4' P1 F2 82.9(11) . .
F5' P1 F2 86.6(8) . .
F5 P1 F2 83.9(12) . .
F6' P1 F2 83.5(12) . .
F4 P1 F2 89.0(9) . .
F1 P1 F2 175.5(6) . .
F6 P1 F2 97.1(11) . .
F2' P1 F2 9.0(16) . .
P1 F3' F4' 59.7(6) . .
P1 F4' F3' 59.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.988(5) .
Cu1 N1 1.994(5) .
Cu1 N2 2.079(4) .
Cu1 O1 2.188(3) 2_556
Cu1 Cl1 2.2610(16) .
Cu2 N5 1.980(4) 2_556
Cu2 N5 1.980(4) .
Cu2 O1 2.113(3) 2_556
Cu2 O1 2.113(3) .
Cu2 N4 2.203(5) .
Cu2 N4 2.203(5) 2_556
O1 C18 1.301(6) 2_556
O1 Cu1 2.188(3) 2_556
N1 C1 1.345(8) .
N1 C5 1.347(7) .
N2 C7 1.483(8) .
N2 C6 1.489(7) .
N2 C13 1.496(7) .
N3 C12 1.345(8) .
N3 C8 1.353(8) .
N4 C23 1.322(8) .
N4 C27 1.360(7) .
N5 C28 1.269(6) 2_556
N5 C17 1.414(6) .
C1 C2 1.357(10) .
C1 H1A 0.9500 .
C2 C3 1.338(11) .
C2 H2A 0.9500 .
C3 C4 1.377(11) .
C3 H3A 0.9500 .
C4 C5 1.360(9) .
C4 H4A 0.9500 .
C5 C6 1.490(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.483(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.387(10) .
C9 C10 1.378(12) .
C9 H9A 0.9500 .
C10 C11 1.358(12) .
C10 H10A 0.9500 .
C11 C12 1.371(11) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.390(7) .
C13 C18 1.418(7) .
C14 C15 1.376(8) .
C14 H14A 0.9500 .
C15 C16 1.381(8) .
C15 C19 1.533(8) .
C16 C17 1.388(7) .
C16 H16A 0.9500 .
C17 C18 1.426(7) .
C18 O1 1.301(6) 2_556
C19 C22' 1.44(4) .
C19 C20 1.461(18) .
C19 C22 1.522(19) .
C19 C21' 1.53(3) .
C19 C21 1.592(14) .
C19 C20' 1.70(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23 C24 1.366(12) .
C23 H23A 0.9500 .
C24 C25 1.415(13) .
C24 H24A 0.9500 .
C25 C26 1.350(11) .
C25 H25A 0.9500 .
C26 C27 1.411(8) .
C26 H26A 0.9500 .
C27 C28 1.455(8) .
C28 N5 1.269(6) 2_556
C28 H28A 0.9500 .
P1 F3 1.566(3) .
P1 F3' 1.566(3) .
P1 F4' 1.566(3) .
P1 F5' 1.566(3) .
P1 F5 1.566(3) .
P1 F6' 1.566(3) .
P1 F4 1.566(3) .
P1 F1 1.566(3) .
P1 F6 1.566(3) .
P1 F2' 1.567(3) .
P1 F2 1.567(3) .
F3' F4' 1.58(3) .
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
N5 Cu2 O1 C18 8.1(3) 2_556 2_556
N5 Cu2 O1 C18 -165.5(3) . 2_556
O1 Cu2 O1 C18 -84.7(3) 2_556 2_556
N4 Cu2 O1 C18 30.8(6) . 2_556
N4 Cu2 O1 C18 117.1(3) 2_556 2_556
N5 Cu2 O1 Cu1 -172.5(3) 2_556 2_556
N5 Cu2 O1 Cu1 13.9(3) . 2_556
O1 Cu2 O1 Cu1 94.8(3) 2_556 2_556
N4 Cu2 O1 Cu1 -149.7(3) . 2_556
N4 Cu2 O1 Cu1 -63.5(3) 2_556 2_556
N3 Cu1 N1 C1 -166.0(6) . .
N2 Cu1 N1 C1 168.4(5) . .
O1 Cu1 N1 C1 85.7(5) 2_556 .
Cl1 Cu1 N1 C1 -19.9(5) . .
N3 Cu1 N1 C5 9.4(9) . .
N2 Cu1 N1 C5 -16.1(4) . .
O1 Cu1 N1 C5 -98.9(4) 2_556 .
Cl1 Cu1 N1 C5 155.5(4) . .
N3 Cu1 N2 C7 -26.7(4) . .
N1 Cu1 N2 C7 146.1(4) . .
O1 Cu1 N2 C7 -118.8(4) 2_556 .
Cl1 Cu1 N2 C7 58.8(12) . .
N3 Cu1 N2 C6 -147.8(4) . .
N1 Cu1 N2 C6 25.0(4) . .
O1 Cu1 N2 C6 120.1(4) 2_556 .
Cl1 Cu1 N2 C6 -62.3(12) . .
N3 Cu1 N2 C13 90.8(4) . .
N1 Cu1 N2 C13 -96.4(4) . .
O1 Cu1 N2 C13 -1.3(3) 2_556 .
Cl1 Cu1 N2 C13 176.3(9) . .
N1 Cu1 N3 C12 170.7(6) . .
N2 Cu1 N3 C12 -163.7(5) . .
O1 Cu1 N3 C12 -80.5(5) 2_556 .
Cl1 Cu1 N3 C12 24.6(5) . .
N1 Cu1 N3 C8 -15.8(9) . .
N2 Cu1 N3 C8 9.8(4) . .
O1 Cu1 N3 C8 93.0(4) 2_556 .
Cl1 Cu1 N3 C8 -161.9(4) . .
N5 Cu2 N4 C23 177.2(6) 2_556 .
N5 Cu2 N4 C23 -8.5(6) . .
O1 Cu2 N4 C23 -88.7(6) 2_556 .
O1 Cu2 N4 C23 154.2(5) . .
N4 Cu2 N4 C23 67.2(5) 2_556 .
N5 Cu2 N4 C27 -5.3(4) 2_556 .
N5 Cu2 N4 C27 168.9(4) . .
O1 Cu2 N4 C27 88.8(4) 2_556 .
O1 Cu2 N4 C27 -28.3(6) . .
N4 Cu2 N4 C27 -115.4(4) 2_556 .
N5 Cu2 N5 C28 -133.5(4) 2_556 2_556
O1 Cu2 N5 C28 176.6(4) 2_556 2_556
O1 Cu2 N5 C28 -84.4(4) . 2_556
N4 Cu2 N5 C28 88.6(4) . 2_556
N4 Cu2 N5 C28 5.9(4) 2_556 2_556
N5 Cu2 N5 C17 39.8(3) 2_556 .
O1 Cu2 N5 C17 -10.1(3) 2_556 .
O1 Cu2 N5 C17 88.9(3) . .
N4 Cu2 N5 C17 -98.1(4) . .
N4 Cu2 N5 C17 179.2(4) 2_556 .
C5 N1 C1 C2 -0.7(9) . .
Cu1 N1 C1 C2 174.5(5) . .
N1 C1 C2 C3 -0.9(11) . .
C1 C2 C3 C4 1.8(13) . .
C2 C3 C4 C5 -1.1(13) . .
C1 N1 C5 C4 1.5(9) . .
Cu1 N1 C5 C4 -174.3(5) . .
C1 N1 C5 C6 178.6(5) . .
Cu1 N1 C5 C6 2.8(7) . .
C3 C4 C5 N1 -0.6(11) . .
C3 C4 C5 C6 -177.5(7) . .
C7 N2 C6 C5 -145.4(5) . .
C13 N2 C6 C5 88.2(6) . .
Cu1 N2 C6 C5 -29.7(6) . .
N1 C5 C6 N2 19.2(8) . .
C4 C5 C6 N2 -163.8(6) . .
C6 N2 C7 C8 154.7(5) . .
C13 N2 C7 C8 -77.4(6) . .
Cu1 N2 C7 C8 38.4(5) . .
C12 N3 C8 C9 1.3(9) . .
Cu1 N3 C8 C9 -172.6(5) . .
C12 N3 C8 C7 -175.5(5) . .
Cu1 N3 C8 C7 10.5(7) . .
N2 C7 C8 N3 -34.0(7) . .
N2 C7 C8 C9 149.2(6) . .
N3 C8 C9 C10 -0.4(11) . .
C7 C8 C9 C10 176.2(7) . .
C8 C9 C10 C11 0.1(12) . .
C9 C10 C11 C12 -0.9(13) . .
C8 N3 C12 C11 -2.1(9) . .
Cu1 N3 C12 C11 171.1(5) . .
C10 C11 C12 N3 1.8(11) . .
C7 N2 C13 C14 -64.8(7) . .
C6 N2 C13 C14 63.5(7) . .
Cu1 N2 C13 C14 -179.2(5) . .
C7 N2 C13 C18 114.1(6) . .
C6 N2 C13 C18 -117.5(5) . .
Cu1 N2 C13 C18 -0.3(6) . .
C18 C13 C14 C15 -2.2(9) . .
N2 C13 C14 C15 176.7(6) . .
C13 C14 C15 C16 1.0(9) . .
C13 C14 C15 C19 -179.4(7) . .
C14 C15 C16 C17 -0.5(9) . .
C19 C15 C16 C17 179.9(6) . .
C15 C16 C17 N5 -177.1(5) . .
C15 C16 C17 C18 1.3(9) . .
C28 N5 C17 C16 1.7(8) 2_556 .
Cu2 N5 C17 C16 -171.1(4) . .
C28 N5 C17 C18 -176.8(5) 2_556 .
Cu2 N5 C17 C18 10.3(5) . .
C14 C13 C18 O1 -177.9(5) . 2_556
N2 C13 C18 O1 3.1(8) . 2_556
C14 C13 C18 C17 2.7(8) . .
N2 C13 C18 C17 -176.3(5) . .
C16 C17 C18 O1 178.3(5) . 2_556
N5 C17 C18 O1 -3.1(7) . 2_556
C16 C17 C18 C13 -2.3(8) . .
N5 C17 C18 C13 176.3(4) . .
C14 C15 C19 C22' 41.0(15) . .
C16 C15 C19 C22' -139.4(13) . .
C14 C15 C19 C20 -122.8(10) . .
C16 C15 C19 C20 56.8(11) . .
C14 C15 C19 C22 6.4(13) . .
C16 C15 C19 C22 -174.0(10) . .
C14 C15 C19 C21' -161.6(18) . .
C16 C15 C19 C21' 18(2) . .
C14 C15 C19 C21 120.2(9) . .
C16 C15 C19 C21 -60.2(10) . .
C14 C15 C19 C20' -66.5(12) . .
C16 C15 C19 C20' 113.1(12) . .
C27 N4 C23 C24 -1.2(10) . .
Cu2 N4 C23 C24 176.1(6) . .
N4 C23 C24 C25 -1.1(14) . .
C23 C24 C25 C26 3.4(15) . .
C24 C25 C26 C27 -3.3(13) . .
C23 N4 C27 C26 1.2(9) . .
Cu2 N4 C27 C26 -176.6(5) . .
C23 N4 C27 C28 -177.9(5) . .
Cu2 N4 C27 C28 4.3(6) . .
C25 C26 C27 N4 1.1(10) . .
C25 C26 C27 C28 -179.8(7) . .
N4 C27 C28 N5 0.3(7) . 2_556
C26 C27 C28 N5 -178.9(6) . 2_556
F3 P1 F3' F4' -126(7) . .
F5' P1 F3' F4' 27(4) . .
F5 P1 F3' F4' -177(10) . .
F6' P1 F3' F4' -164.0(15) . .
F4 P1 F3' F4' 11.5(14) . .
F1 P1 F3' F4' 99.7(10) . .
F6 P1 F3' F4' -174.2(13) . .
F2' P1 F3' F4' -81.2(17) . .
F2 P1 F3' F4' -77.6(13) . .
F3 P1 F4' F3' 11.5(14) . .
F5' P1 F4' F3' -173.2(9) . .
F5 P1 F4' F3' 179.5(13) . .
F6' P1 F4' F3' 84(8) . .
F4 P1 F4' F3' -158(2) . .
F1 P1 F4' F3' -82.1(8) . .
F6 P1 F4' F3' 10(2) . .
F2' P1 F4' F3' 93.4(15) . .
F2 P1 F4' F3' 102.5(10) . .
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_scan_number
_diffrn_scan_type
_diffrn_scan_start
_diffrn_scan_end
_diffrn_scan_width
_diffrn_scan_exptime
_diffrn_scan_omega
_diffrn_scan_theta
_diffrn_scan_kappa
_diffrn_scan_phi
_diffrn_scan_omega1
_diffrn_scan_theta1
_diffrn_scan_frames
1 omega -67.80 40.20 1.00 60.00 - -32.00 81.00 350.00 0.00 0.00 108
2 omega -38.65 67.35 1.00 60.00 - 28.00 -89.00 120.00 0.00 0.00 106
3 omega -5.50 96.50 1.00 60.00 - 25.00 71.00 240.00 0.00 0.00 102
4 omega -111.38 31.62 1.00 60.00 - -35.00 -19.00 330.00 0.00 0.00 143
5 omega 2.00 100.00 1.00 60.00 - 28.00 51.00 10.00 0.00 0.00 98
6 omega -83.01 43.99 1.00 60.00 - -32.00 21.00 0.00 0.00 0.00 127
#END Loops that were not found in dictionaries
