#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/42/4104264.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_4104264
loop_
_publ_author_name
'Heather R. Lucas'
'Lei Li'
'Amy A. Narducci Sarjeant'
'Michael A. Vance'
'Edward I. Solomon'
'Kenneth D. Karlin'
_publ_section_title
;
 Toluene and Ethylbenzene Aliphatic C-H Bond Oxidations Initiated by a
 Dicopper(II)-μ-1,2-Peroxo Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3230
_journal_page_last               3245
_journal_paper_doi               10.1021/ja807081d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C21 H22 Cu N4, C24 B F20, 0.5(C7 H16)'
_chemical_formula_sum            'C48.5 H30 B Cu F20 N4'
_chemical_formula_weight         1123.11
_chemical_name_systematic
; 
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Mon Jul 17 11:33:31 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.14(3)
_cell_angle_beta                 104.071(19)
_cell_angle_gamma                97.69(2)
_cell_formula_units_Z            2
_cell_length_a                   13.023(3)
_cell_length_b                   13.409(4)
_cell_length_c                   15.048(3)
_cell_measurement_reflns_used    4408
_cell_measurement_theta_max      27.4990
_cell_measurement_theta_min      3.7389
_cell_volume                     2285.4(12)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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      0.0382300959
_diffrn_orient_matrix_UB_12      0.0307035291
_diffrn_orient_matrix_UB_13      0.0489732151
_diffrn_orient_matrix_UB_21      -0.0039279026
_diffrn_orient_matrix_UB_22      0.0499807793
_diffrn_orient_matrix_UB_23      -0.0046738680
_diffrn_orient_matrix_UB_31      -0.0431402087
_diffrn_orient_matrix_UB_32      0.0029812645
_diffrn_orient_matrix_UB_33      0.0209967752
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19421
_diffrn_reflns_resolution_max    0.85
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.75
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
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_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.2747
_exptl_crystal_size_mid          0.1161
_exptl_crystal_size_min          0.0097
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0612
_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)+(0.0384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4168
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807081d_si_007.cif
_cod_data_source_block           x0269
_cod_original_cell_volume        2285.5(12)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C48.50 H30 B Cu F20 N4'
_cod_database_code               4104264
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_cell_measurement_resolution_max 0.77
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Heather Lucas'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             hlucas4@jhu.edu
_jhu_identifying_number          x0269
_jhu_xray_labbook                II-17
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Ether, Pentane'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33753(5) 0.63012(5) 0.21294(5) 0.02506(18) Uani 1 1 d . . .
N1 N 0.2919(3) 0.7714(3) 0.2841(3) 0.0186(9) Uani 1 1 d . . .
N2 N 0.3058(3) 0.6934(3) 0.0882(3) 0.0191(9) Uani 1 1 d . . .
N3 N 0.4774(3) 0.6300(3) 0.1816(3) 0.0201(10) Uani 1 1 d . . .
N4 N 0.2590(3) 0.5121(3) 0.2298(3) 0.0271(11) Uani 1 1 d . . .
C1 C 0.2467(4) 0.7891(4) 0.3578(4) 0.0262(13) Uani 1 1 d . . .
H1A H 0.2488 0.7408 0.3906 0.031 Uiso 1 1 calc R . .
C2 C 0.1970(4) 0.8757(4) 0.3879(4) 0.0314(14) Uani 1 1 d . . .
H2A H 0.1667 0.8876 0.4414 0.038 Uiso 1 1 calc R . .
C3 C 0.1923(4) 0.9438(4) 0.3392(4) 0.0325(14) Uani 1 1 d . . .
H3A H 0.1576 1.0031 0.3579 0.039 Uiso 1 1 calc R . .
C4 C 0.2381(4) 0.9260(4) 0.2628(4) 0.0261(13) Uani 1 1 d . . .
H4A H 0.2366 0.9729 0.2286 0.031 Uiso 1 1 calc R . .
C5 C 0.2866(4) 0.8374(4) 0.2371(3) 0.0184(11) Uani 1 1 d . . .
C6 C 0.3420(4) 0.8132(4) 0.1577(4) 0.0251(12) Uani 1 1 d . . .
H6A H 0.3240 0.8575 0.1189 0.030 Uiso 1 1 calc R . .
H6B H 0.4222 0.8346 0.1904 0.030 Uiso 1 1 calc R . .
C7 C 0.3859(4) 0.6606(4) 0.0354(3) 0.0220(12) Uani 1 1 d . . .
H7A H 0.4079 0.7169 0.0114 0.026 Uiso 1 1 calc R . .
H7B H 0.3509 0.5886 -0.0247 0.026 Uiso 1 1 calc R . .
C8 C 0.4868(4) 0.6495(4) 0.1026(4) 0.0203(12) Uani 1 1 d . . .
C9 C 0.5830(4) 0.6534(4) 0.0772(4) 0.0264(13) Uani 1 1 d . . .
H9A H 0.5873 0.6671 0.0205 0.032 Uiso 1 1 calc R . .
C10 C 0.6711(4) 0.6367(4) 0.1364(4) 0.0286(13) Uani 1 1 d . . .
H10A H 0.7383 0.6404 0.1221 0.034 Uiso 1 1 calc R . .
C11 C 0.6618(4) 0.6145(4) 0.2166(4) 0.0271(13) Uani 1 1 d . . .
H11A H 0.7213 0.6004 0.2570 0.033 Uiso 1 1 calc R . .
C12 C 0.5641(4) 0.6132(4) 0.2373(4) 0.0267(13) Uani 1 1 d . . .
H12A H 0.5584 0.5997 0.2937 0.032 Uiso 1 1 calc R . .
C13 C 0.1979(4) 0.6703(4) 0.0142(3) 0.0244(12) Uani 1 1 d . . .
H13A H 0.2065 0.7062 -0.0312 0.029 Uiso 1 1 calc R . .
H13B H 0.1491 0.7046 0.0510 0.029 Uiso 1 1 calc R . .
C14 C 0.1439(4) 0.5485(4) -0.0496(4) 0.0170(11) Uani 1 1 d . . .
C15 C 0.1114(4) 0.5040(4) -0.1544(4) 0.0250(12) Uani 1 1 d . . .
H15A H 0.1264 0.5500 -0.1870 0.030 Uiso 1 1 calc R . .
C16 C 0.0574(4) 0.3934(4) -0.2115(4) 0.0321(14) Uani 1 1 d . . .
H16A H 0.0346 0.3640 -0.2833 0.038 Uiso 1 1 calc R . .
C17 C 0.0363(4) 0.3252(4) -0.1657(4) 0.0290(13) Uani 1 1 d . . .
H17A H -0.0004 0.2488 -0.2050 0.035 Uiso 1 1 calc R . .
C18 C 0.0693(4) 0.3697(4) -0.0616(4) 0.0227(12) Uani 1 1 d . . .
H18A H 0.0563 0.3232 -0.0290 0.027 Uiso 1 1 calc R . .
C19 C 0.1206(4) 0.4801(4) -0.0043(4) 0.0233(12) Uani 1 1 d . . .
H19A H 0.1403 0.5098 0.0674 0.028 Uiso 1 1 calc R . .
C20 C 0.2022(4) 0.4441(4) 0.2353(3) 0.0258(13) Uani 1 1 d . . .
C21 C 0.1274(5) 0.3577(4) 0.2407(4) 0.0460(17) Uani 1 1 d . . .
H21A H 0.0686 0.3178 0.1758 0.055 Uiso 1 1 calc R . .
H21B H 0.0962 0.3915 0.2945 0.055 Uiso 1 1 calc R . .
H21C H 0.1670 0.3056 0.2553 0.055 Uiso 1 1 calc R . .
B1 B 0.7900(4) 0.0917(4) 0.2599(4) 0.0144(13) Uani 1 1 d . . .
F1 F 0.87970(19) 0.21595(19) 0.16360(18) 0.0199(6) Uani 1 1 d . . .
F2 F 0.9188(2) 0.1380(2) -0.01195(19) 0.0261(7) Uani 1 1 d . . .
F3 F 0.8786(2) -0.0845(2) -0.12329(19) 0.0260(7) Uani 1 1 d . . .
F4 F 0.8111(2) -0.2270(2) -0.04761(19) 0.0257(7) Uani 1 1 d . . .
F5 F 0.7747(2) -0.15243(19) 0.12780(18) 0.0245(7) Uani 1 1 d . . .
F6 F 0.57725(19) -0.05547(19) 0.12748(18) 0.0210(6) Uani 1 1 d . . .
F7 F 0.3967(2) 0.0000(2) 0.05582(19) 0.0266(7) Uani 1 1 d . . .
F8 F 0.4014(2) 0.2155(2) 0.0918(2) 0.0361(8) Uani 1 1 d . . .
F9 F 0.5894(2) 0.3744(2) 0.2073(2) 0.0327(7) Uani 1 1 d . . .
F10 F 0.7666(2) 0.32556(19) 0.28717(18) 0.0228(6) Uani 1 1 d . . .
F12 F 0.8962(2) 0.4210(2) 0.5914(2) 0.0380(8) Uani 1 1 d . . .
F13 F 1.1106(2) 0.4673(2) 0.6042(2) 0.0420(8) Uani 1 1 d . . .
F14 F 1.1780(2) 0.3359(2) 0.4531(2) 0.0376(8) Uani 1 1 d . . .
F15 F 1.03789(19) 0.1631(2) 0.29549(18) 0.0242(7) Uani 1 1 d . . .
F16 F 0.9436(2) -0.0242(2) 0.31816(19) 0.0264(7) Uani 1 1 d . . .
F17 F 0.9277(2) -0.1556(2) 0.4128(2) 0.0376(8) Uani 1 1 d . . .
F18 F 0.7434(2) -0.2020(2) 0.4594(2) 0.0397(8) Uani 1 1 d . . .
F19 F 0.5761(2) -0.1107(2) 0.4106(2) 0.0385(8) Uani 1 1 d . . .
F20 F 0.5906(2) 0.0245(2) 0.32338(19) 0.0276(7) Uani 1 1 d . . .
F160 F 0.7541(2) 0.2457(2) 0.43548(18) 0.0254(7) Uani 1 1 d . . .
C101 C 0.8105(3) -0.0745(4) 0.0983(3) 0.0157(11) Uani 1 1 d . . .
C102 C 0.8296(4) -0.1164(4) 0.0057(3) 0.0177(11) Uani 1 1 d . . .
C103 C 0.8633(4) -0.0454(4) -0.0320(3) 0.0194(12) Uani 1 1 d . . .
C104 C 0.8811(4) 0.0666(4) 0.0226(3) 0.0156(11) Uani 1 1 d . . .
C105 C 0.8618(4) 0.1042(4) 0.1145(3) 0.0172(11) Uani 1 1 d . . .
C106 C 0.8260(3) 0.0372(4) 0.1576(3) 0.0151(11) Uani 1 1 d . . .
C107 C 0.6815(3) 0.1326(3) 0.2172(3) 0.0113(10) Uani 1 1 d . . .
C108 C 0.5840(4) 0.0545(4) 0.1540(3) 0.0139(11) Uani 1 1 d . . .
C109 C 0.4892(4) 0.0798(4) 0.1136(3) 0.0179(11) Uani 1 1 d . . .
C110 C 0.4922(4) 0.1884(4) 0.1316(4) 0.0231(12) Uani 1 1 d . . .
C111 C 0.5857(4) 0.2677(4) 0.1894(4) 0.0212(12) Uani 1 1 d . . .
C112 C 0.6780(4) 0.2398(4) 0.2312(3) 0.0205(12) Uani 1 1 d . . .
C113 C 0.8864(4) 0.1961(4) 0.3540(3) 0.0157(11) Uani 1 1 d . . .
C114 C 0.8588(4) 0.2639(4) 0.4346(3) 0.0181(11) Uani 1 1 d . . .
C115 C 0.9309(4) 0.3556(4) 0.5174(4) 0.0256(13) Uani 1 1 d . . .
C116 C 1.0395(4) 0.3796(4) 0.5240(4) 0.0267(13) Uani 1 1 d . . .
C117 C 1.0717(4) 0.3132(4) 0.4482(4) 0.0207(12) Uani 1 1 d . . .
C118 C 0.9968(4) 0.2243(4) 0.3660(3) 0.0162(11) Uani 1 1 d . . .
C119 C 0.7669(4) 0.0056(4) 0.3113(3) 0.0187(11) Uani 1 1 d . . .
C120 C 0.8498(4) -0.0435(4) 0.3401(3) 0.0171(11) Uani 1 1 d . . .
C121 C 0.8439(4) -0.1116(4) 0.3879(4) 0.0253(13) Uani 1 1 d . . .
C122 C 0.7507(5) -0.1360(4) 0.4117(3) 0.0244(12) Uani 1 1 d . . .
C123 C 0.6666(4) -0.0902(4) 0.3866(4) 0.0255(13) Uani 1 1 d . . .
C124 C 0.6775(4) -0.0195(4) 0.3398(3) 0.0204(12) Uani 1 1 d . . .
C1S C 0.4909(8) 0.4416(8) 0.4553(8) 0.133(5) Uani 1 1 d . . .
H1SA H 0.4261 0.4301 0.3987 0.160 Uiso 1 1 calc R . .
H1SB H 0.5550 0.4421 0.4310 0.160 Uiso 1 1 calc R . .
C2S C 0.4754(7) 0.3498(11) 0.4815(8) 0.136(4) Uani 1 1 d . . .
H2SA H 0.4103 0.3491 0.5044 0.163 Uiso 1 1 calc R A 1
H2SB H 0.5392 0.3634 0.5399 0.163 Uiso 1 1 calc R A 1
C3S C 0.4603(10) 0.2333(12) 0.3984(10) 0.142(5) Uani 0.50 1 d P B 1
H3SC H 0.3842 0.2050 0.3537 0.213 Uiso 0.50 1 calc PR B 1
H3SD H 0.4780 0.1829 0.4297 0.213 Uiso 0.50 1 calc PR B 1
H3SE H 0.5090 0.2378 0.3588 0.213 Uiso 0.50 1 calc PR B 1
C3T C 0.4603(10) 0.2333(12) 0.3984(10) 0.142(5) Uani 0.50 1 d P B 2
H3SA H 0.5258 0.2291 0.3762 0.171 Uiso 0.50 1 calc PR B 2
H3SB H 0.4479 0.1759 0.4236 0.171 Uiso 0.50 1 calc PR B 2
C4S C 0.3793(14) 0.2194(15) 0.3275(15) 0.095(7) Uani 0.50 1 d P B 2
H4SA H 0.3742 0.1533 0.2673 0.142 Uiso 0.50 1 calc PR B 2
H4SB H 0.3865 0.2847 0.3127 0.142 Uiso 0.50 1 calc PR B 2
H4SC H 0.3131 0.2093 0.3465 0.142 Uiso 0.50 1 calc PR 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'
B B 0.0013 0.0007 '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'
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
0.00 -18.00 4.00 0.2108
-15.00 -9.00 13.00 0.2747
-13.00 13.00 6.00 0.0261
-3.00 3.00 -19.00 0.0254
11.00 -12.00 -9.00 0.0381
2.00 -1.00 18.00 0.0097
17.00 1.00 -13.00 0.2279
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
N4 Cu1 N3 123.83(16) . .
N4 Cu1 N1 108.39(16) . .
N3 Cu1 N1 123.77(14) . .
N4 Cu1 N2 133.31(16) . .
N3 Cu1 N2 79.24(15) . .
N1 Cu1 N2 79.63(14) . .
C5 N1 C1 118.8(4) . .
C5 N1 Cu1 114.2(3) . .
C1 N1 Cu1 125.4(3) . .
C13 N2 C7 110.2(4) . .
C13 N2 C6 109.4(4) . .
C7 N2 C6 110.5(3) . .
C13 N2 Cu1 124.6(3) . .
C7 N2 Cu1 105.0(3) . .
C6 N2 Cu1 96.1(3) . .
C12 N3 C8 117.9(4) . .
C12 N3 Cu1 122.8(3) . .
C8 N3 Cu1 119.4(3) . .
C20 N4 Cu1 172.7(4) . .
N1 C1 C2 122.1(5) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 118.8(5) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 119.6(5) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C5 118.2(5) . .
C3 C4 H4A 120.9 . .
C5 C4 H4A 120.9 . .
N1 C5 C4 122.6(4) . .
N1 C5 C6 114.9(4) . .
C4 C5 C6 122.4(4) . .
N2 C6 C5 110.1(4) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.2 . .
N2 C7 C8 112.4(4) . .
N2 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
N3 C8 C9 122.8(5) . .
N3 C8 C7 117.7(4) . .
C9 C8 C7 119.4(4) . .
C10 C9 C8 118.0(5) . .
C10 C9 H9A 121.0 . .
C8 C9 H9A 121.0 . .
C9 C10 C11 119.7(5) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C10 C11 C12 118.6(5) . .
C10 C11 H11A 120.7 . .
C12 C11 H11A 120.7 . .
N3 C12 C11 123.0(5) . .
N3 C12 H12A 118.5 . .
C11 C12 H12A 118.5 . .
N2 C13 C14 114.2(4) . .
N2 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
N2 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C19 C14 C15 118.6(4) . .
C19 C14 C13 120.1(4) . .
C15 C14 C13 121.2(4) . .
C16 C15 C14 120.4(5) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C17 C16 C15 120.7(5) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 118.7(5) . .
C16 C17 H17A 120.7 . .
C18 C17 H17A 120.7 . .
C19 C18 C17 121.0(5) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C18 C19 C14 120.6(5) . .
C18 C19 H19A 119.7 . .
C14 C19 H19A 119.7 . .
N4 C20 C21 178.5(6) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C119 B1 C113 102.2(4) . .
C119 B1 C106 114.0(4) . .
C113 B1 C106 113.2(4) . .
C119 B1 C107 114.3(4) . .
C113 B1 C107 111.8(4) . .
C106 B1 C107 101.9(3) . .
F5 C101 C106 121.0(4) . .
F5 C101 C102 114.8(4) . .
C106 C101 C102 124.2(4) . .
F4 C102 C103 120.3(4) . .
F4 C102 C101 120.1(4) . .
C103 C102 C101 119.5(4) . .
F3 C103 C102 120.5(4) . .
F3 C103 C104 119.8(4) . .
C102 C103 C104 119.7(4) . .
F2 C104 C103 120.3(4) . .
F2 C104 C105 121.1(4) . .
C103 C104 C105 118.6(4) . .
F1 C105 C104 115.3(4) . .
F1 C105 C106 119.5(4) . .
C104 C105 C106 125.2(4) . .
C101 C106 C105 112.7(4) . .
C101 C106 B1 126.7(4) . .
C105 C106 B1 120.0(4) . .
C112 C107 C108 113.3(4) . .
C112 C107 B1 126.6(4) . .
C108 C107 B1 119.9(4) . .
F6 C108 C109 115.5(4) . .
F6 C108 C107 120.1(4) . .
C109 C108 C107 124.4(4) . .
F7 C109 C110 120.3(4) . .
F7 C109 C108 121.1(4) . .
C110 C109 C108 118.6(4) . .
C111 C110 F8 120.2(4) . .
C111 C110 C109 119.8(4) . .
F8 C110 C109 120.0(4) . .
F9 C111 C110 120.2(4) . .
F9 C111 C112 119.8(4) . .
C110 C111 C112 120.0(4) . .
F10 C112 C107 121.3(4) . .
F10 C112 C111 115.0(4) . .
C107 C112 C111 123.7(4) . .
C114 C113 C118 113.3(4) . .
C114 C113 B1 118.5(4) . .
C118 C113 B1 128.2(4) . .
F160 C114 C113 120.5(4) . .
F160 C114 C115 114.9(4) . .
C113 C114 C115 124.5(5) . .
F12 C115 C116 120.0(4) . .
F12 C115 C114 120.9(5) . .
C116 C115 C114 119.1(5) . .
F13 C116 C117 121.5(5) . .
F13 C116 C115 119.8(5) . .
C117 C116 C115 118.7(4) . .
C116 C117 F14 119.5(4) . .
C116 C117 C118 120.3(5) . .
F14 C117 C118 120.1(4) . .
F15 C118 C117 115.4(4) . .
F15 C118 C113 120.6(4) . .
C117 C118 C113 124.0(4) . .
C124 C119 C120 112.3(4) . .
C124 C119 B1 128.5(4) . .
C120 C119 B1 119.0(4) . .
F16 C120 C121 116.3(4) . .
F16 C120 C119 118.5(4) . .
C121 C120 C119 125.2(5) . .
F17 C121 C120 121.3(5) . .
F17 C121 C122 119.1(4) . .
C120 C121 C122 119.7(5) . .
F18 C122 C123 120.9(5) . .
F18 C122 C121 120.7(5) . .
C123 C122 C121 118.4(4) . .
F19 C123 C122 119.7(5) . .
F19 C123 C124 120.5(5) . .
C122 C123 C124 119.7(5) . .
F20 C124 C119 121.5(4) . .
F20 C124 C123 113.8(4) . .
C119 C124 C123 124.7(5) . .
C2S C1S C1S 114.4(12) . 2_666
C2S C1S H1SA 108.7 . .
C1S C1S H1SA 108.7 2_666 .
C2S C1S H1SB 108.7 . .
C1S C1S H1SB 108.7 2_666 .
H1SA C1S H1SB 107.6 . .
C1S C2S C3S 117.1(10) . .
C1S C2S H2SA 108.0 . .
C3S C2S H2SA 108.0 . .
C1S C2S H2SB 108.0 . .
C3S C2S H2SB 108.0 . .
H2SA C2S H2SB 107.3 . .
C2S C3S H3SC 109.5 . .
C2S C3S H3SD 109.5 . .
C2S C3S H3SE 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.900(4) .
Cu1 N3 1.990(4) .
Cu1 N1 2.042(4) .
Cu1 N2 2.309(4) .
N1 C5 1.325(5) .
N1 C1 1.337(5) .
N2 C13 1.474(5) .
N2 C7 1.475(5) .
N2 C6 1.479(5) .
N3 C12 1.334(6) .
N3 C8 1.338(5) .
N4 C20 1.136(5) .
C1 C2 1.386(7) .
C1 H1A 0.9500 .
C2 C3 1.369(7) .
C2 H2A 0.9500 .
C3 C4 1.378(6) .
C3 H3A 0.9500 .
C4 C5 1.390(6) .
C4 H4A 0.9500 .
C5 C6 1.497(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.514(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.396(6) .
C9 C10 1.373(7) .
C9 H9A 0.9500 .
C10 C11 1.376(6) .
C10 H10A 0.9500 .
C11 C12 1.380(6) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.505(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.375(6) .
C14 C15 1.386(6) .
C15 C16 1.377(6) .
C15 H15A 0.9500 .
C16 C17 1.374(7) .
C16 H16A 0.9500 .
C17 C18 1.375(6) .
C17 H17A 0.9500 .
C18 C19 1.369(6) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.450(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
B1 C119 1.647(7) .
B1 C113 1.647(7) .
B1 C106 1.648(6) .
B1 C107 1.656(6) .
F1 C105 1.354(5) .
F2 C104 1.343(5) .
F3 C103 1.350(5) .
F4 C102 1.347(5) .
F5 C101 1.351(5) .
F6 C108 1.359(5) .
F7 C109 1.341(5) .
F8 C110 1.351(5) .
F9 C111 1.344(5) .
F10 C112 1.344(5) .
F12 C115 1.352(5) .
F13 C116 1.339(5) .
F14 C117 1.355(5) .
F15 C118 1.350(5) .
F16 C120 1.357(5) .
F17 C121 1.349(5) .
F18 C122 1.339(5) .
F19 C123 1.338(5) .
F20 C124 1.357(5) .
F160 C114 1.357(5) .
C101 C106 1.380(6) .
C101 C102 1.391(6) .
C102 C103 1.355(6) .
C103 C104 1.366(6) .
C104 C105 1.381(6) .
C105 C106 1.386(6) .
C107 C112 1.381(6) .
C107 C108 1.385(6) .
C108 C109 1.383(6) .
C109 C110 1.369(6) .
C110 C111 1.346(6) .
C111 C112 1.382(6) .
C113 C114 1.376(6) .
C113 C118 1.386(6) .
C114 C115 1.383(6) .
C115 C116 1.378(7) .
C116 C117 1.355(6) .
C117 C118 1.375(6) .
C119 C124 1.377(6) .
C119 C120 1.403(6) .
C120 C121 1.364(6) .
C121 C122 1.378(6) .
C122 C123 1.370(7) .
C123 C124 1.391(6) .
C1S C2S 1.431(12) .
C1S C1S 1.574(18) 2_666
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.539(14) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SC 0.9800 .
C3S H3SD 0.9800 .
C3S H3SE 0.9800 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N4 Cu1 N1 C5 -143.8(3) .
N3 Cu1 N1 C5 58.1(4) .
N2 Cu1 N1 C5 -11.4(3) .
N4 Cu1 N1 C1 21.4(4) .
N3 Cu1 N1 C1 -136.7(4) .
N2 Cu1 N1 C1 153.8(4) .
N4 Cu1 N2 C13 20.3(4) .
N3 Cu1 N2 C13 147.2(3) .
N1 Cu1 N2 C13 -85.2(3) .
N4 Cu1 N2 C7 -107.9(3) .
N3 Cu1 N2 C7 18.9(3) .
N1 Cu1 N2 C7 146.5(3) .
N4 Cu1 N2 C6 138.9(3) .
N3 Cu1 N2 C6 -94.2(3) .
N1 Cu1 N2 C6 33.4(2) .
N4 Cu1 N3 C12 -53.8(4) .
N1 Cu1 N3 C12 101.1(4) .
N2 Cu1 N3 C12 170.7(4) .
N4 Cu1 N3 C8 127.5(3) .
N1 Cu1 N3 C8 -77.6(4) .
N2 Cu1 N3 C8 -8.0(3) .
N3 Cu1 N4 C20 -146(3) .
N1 Cu1 N4 C20 56(3) .
N2 Cu1 N4 C20 -37(3) .
C5 N1 C1 C2 -1.5(7) .
Cu1 N1 C1 C2 -166.1(3) .
N1 C1 C2 C3 1.3(7) .
C1 C2 C3 C4 -0.9(7) .
C2 C3 C4 C5 0.9(7) .
C1 N1 C5 C4 1.5(7) .
Cu1 N1 C5 C4 167.7(3) .
C1 N1 C5 C6 178.4(4) .
Cu1 N1 C5 C6 -15.3(5) .
C3 C4 C5 N1 -1.2(7) .
C3 C4 C5 C6 -177.9(4) .
C13 N2 C6 C5 79.6(5) .
C7 N2 C6 C5 -159.0(4) .
Cu1 N2 C6 C5 -50.4(4) .
N1 C5 C6 N2 50.1(5) .
C4 C5 C6 N2 -133.0(4) .
C13 N2 C7 C8 -162.8(4) .
C6 N2 C7 C8 76.3(5) .
Cu1 N2 C7 C8 -26.3(4) .
C12 N3 C8 C9 -0.3(7) .
Cu1 N3 C8 C9 178.5(3) .
C12 N3 C8 C7 175.9(4) .
Cu1 N3 C8 C7 -5.4(5) .
N2 C7 C8 N3 23.5(6) .
N2 C7 C8 C9 -160.2(4) .
N3 C8 C9 C10 -0.2(7) .
C7 C8 C9 C10 -176.3(4) .
C8 C9 C10 C11 1.4(7) .
C9 C10 C11 C12 -2.0(7) .
C8 N3 C12 C11 -0.4(7) .
Cu1 N3 C12 C11 -179.1(3) .
C10 C11 C12 N3 1.5(7) .
C7 N2 C13 C14 68.1(5) .
C6 N2 C13 C14 -170.3(4) .
Cu1 N2 C13 C14 -58.0(5) .
N2 C13 C14 C19 59.8(6) .
N2 C13 C14 C15 -123.7(4) .
C19 C14 C15 C16 -0.3(7) .
C13 C14 C15 C16 -176.9(5) .
C14 C15 C16 C17 -0.9(7) .
C15 C16 C17 C18 0.5(7) .
C16 C17 C18 C19 1.1(7) .
C17 C18 C19 C14 -2.4(7) .
C15 C14 C19 C18 1.9(7) .
C13 C14 C19 C18 178.5(4) .
Cu1 N4 C20 C21 11(24) .
F5 C101 C102 F4 0.8(6) .
C106 C101 C102 F4 -179.3(4) .
F5 C101 C102 C103 178.5(4) .
C106 C101 C102 C103 -1.6(7) .
F4 C102 C103 F3 0.1(6) .
C101 C102 C103 F3 -177.6(4) .
F4 C102 C103 C104 179.6(4) .
C101 C102 C103 C104 1.9(7) .
F3 C103 C104 F2 -3.2(6) .
C102 C103 C104 F2 177.3(4) .
F3 C103 C104 C105 178.1(4) .
C102 C103 C104 C105 -1.4(7) .
F2 C104 C105 F1 2.2(6) .
C103 C104 C105 F1 -179.1(4) .
F2 C104 C105 C106 -178.1(4) .
C103 C104 C105 C106 0.6(7) .
F5 C101 C106 C105 -179.4(4) .
C102 C101 C106 C105 0.7(6) .
F5 C101 C106 B1 -8.7(7) .
C102 C101 C106 B1 171.4(4) .
F1 C105 C106 C101 179.4(4) .
C104 C105 C106 C101 -0.2(6) .
F1 C105 C106 B1 8.1(6) .
C104 C105 C106 B1 -171.6(4) .
C119 B1 C106 C101 18.5(6) .
C113 B1 C106 C101 134.7(4) .
C107 B1 C106 C101 -105.1(5) .
C119 B1 C106 C105 -171.5(4) .
C113 B1 C106 C105 -55.3(5) .
C107 B1 C106 C105 64.9(5) .
C119 B1 C107 C112 135.0(4) .
C113 B1 C107 C112 19.6(6) .
C106 B1 C107 C112 -101.6(5) .
C119 B1 C107 C108 -50.7(5) .
C113 B1 C107 C108 -166.1(4) .
C106 B1 C107 C108 72.7(5) .
C112 C107 C108 F6 175.5(4) .
B1 C107 C108 F6 0.4(6) .
C112 C107 C108 C109 -4.3(6) .
B1 C107 C108 C109 -179.4(4) .
F6 C108 C109 F7 2.6(6) .
C107 C108 C109 F7 -177.5(4) .
F6 C108 C109 C110 -175.7(4) .
C107 C108 C109 C110 4.2(7) .
F7 C109 C110 C111 -179.7(4) .
C108 C109 C110 C111 -1.4(7) .
F7 C109 C110 F8 0.5(7) .
C108 C109 C110 F8 178.8(4) .
F8 C110 C111 F9 -0.3(7) .
C109 C110 C111 F9 179.9(4) .
F8 C110 C111 C112 179.1(4) .
C109 C110 C111 C112 -0.7(7) .
C108 C107 C112 F10 -177.4(4) .
B1 C107 C112 F10 -2.7(7) .
C108 C107 C112 C111 2.1(7) .
B1 C107 C112 C111 176.7(4) .
F9 C111 C112 F10 -0.8(6) .
C110 C111 C112 F10 179.8(4) .
F9 C111 C112 C107 179.7(4) .
C110 C111 C112 C107 0.3(7) .
C119 B1 C113 C114 -71.2(5) .
C106 B1 C113 C114 165.8(4) .
C107 B1 C113 C114 51.4(5) .
C119 B1 C113 C118 106.0(5) .
C106 B1 C113 C118 -17.0(6) .
C107 B1 C113 C118 -131.4(5) .
C118 C113 C114 F160 -178.6(4) .
B1 C113 C114 F160 -0.9(6) .
C118 C113 C114 C115 3.8(7) .
B1 C113 C114 C115 -178.6(4) .
F160 C114 C115 F12 -0.7(6) .
C113 C114 C115 F12 177.0(4) .
F160 C114 C115 C116 178.9(4) .
C113 C114 C115 C116 -3.4(7) .
F12 C115 C116 F13 0.5(7) .
C114 C115 C116 F13 -179.2(4) .
F12 C115 C116 C117 -179.4(4) .
C114 C115 C116 C117 0.9(7) .
F13 C116 C117 F14 -0.3(7) .
C115 C116 C117 F14 179.6(4) .
F13 C116 C117 C118 -179.3(4) .
C115 C116 C117 C118 0.6(7) .
C116 C117 C118 F15 -179.4(4) .
F14 C117 C118 F15 1.6(6) .
C116 C117 C118 C113 0.0(7) .
F14 C117 C118 C113 -179.0(4) .
C114 C113 C118 F15 177.3(4) .
B1 C113 C118 F15 -0.1(7) .
C114 C113 C118 C117 -2.1(6) .
B1 C113 C118 C117 -179.5(4) .
C113 B1 C119 C124 107.8(5) .
C106 B1 C119 C124 -129.8(5) .
C107 B1 C119 C124 -13.2(6) .
C113 B1 C119 C120 -65.8(5) .
C106 B1 C119 C120 56.7(5) .
C107 B1 C119 C120 173.2(4) .
C124 C119 C120 F16 -178.9(4) .
B1 C119 C120 F16 -4.4(6) .
C124 C119 C120 C121 1.9(7) .
B1 C119 C120 C121 176.5(4) .
F16 C120 C121 F17 0.8(6) .
C119 C120 C121 F17 179.9(4) .
F16 C120 C121 C122 -179.4(4) .
C119 C120 C121 C122 -0.2(7) .
F17 C121 C122 F18 0.3(7) .
C120 C121 C122 F18 -179.5(4) .
F17 C121 C122 C123 179.5(4) .
C120 C121 C122 C123 -0.3(7) .
F18 C122 C123 F19 0.5(7) .
C121 C122 C123 F19 -178.7(4) .
F18 C122 C123 C124 178.2(4) .
C121 C122 C123 C124 -1.0(7) .
C120 C119 C124 F20 176.7(4) .
B1 C119 C124 F20 2.8(7) .
C120 C119 C124 C123 -3.4(7) .
B1 C119 C124 C123 -177.3(4) .
F19 C123 C124 F20 0.7(6) .
C122 C123 C124 F20 -177.0(4) .
F19 C123 C124 C119 -179.2(4) .
C122 C123 C124 C119 3.1(7) .
C1S C1S C2S C3S -178.4(10) 2_666
#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 -11.00 41.00 1.00 90.00 - 21.57 75.00 0.00 0.00 0.00 52
2 omega -51.00 -1.00 1.00 90.00 - 21.57 -45.00 0.00 0.00 0.00 50
3 omega -6.00 44.00 1.00 90.00 - 21.57 45.00 120.00 0.00 0.00 50
4 omega 42.00 94.00 1.00 90.00 - 21.57 75.00 120.00 0.00 0.00 52
5 omega 42.00 94.00 1.00 90.00 - 21.57 75.00 240.00 0.00 0.00 52
6 omega 2.00 54.00 1.00 90.00 - 21.57 -75.00 120.00 0.00 0.00 52
7 omega 0.00 41.00 1.00 90.00 - 21.57 75.00 240.00 0.00 0.00 41
8 omega -95.00 -43.00 1.00 90.00 - -22.34 -75.00 0.00 0.00 0.00 52
9 omega 0.00 41.00 1.00 90.00 - -22.34 45.00 240.00 0.00 0.00 41
10 omega -38.00 8.00 1.00 90.00 - -22.34 -75.00 0.00 0.00 0.00 46
11 omega -45.00 -5.00 1.00 90.00 - -22.34 -45.00 240.00 0.00 0.00 40
12 omega 0.00 35.00 1.00 90.00 - -22.34 45.00 120.00 0.00 0.00 35
13 omega -28.00 0.00 1.00 90.00 - -22.34 45.00 120.00 0.00 0.00 28
#END Loops that were not found in dictionaries
