#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304851.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_4304851
loop_
_publ_author_name
'Debabrata Maiti'
'Julia S. Woertink'
'Amy A. Narducci Sarjeant'
'Edward I. Solomon'
'Kenneth D. Karlin'
_publ_section_title
;
Copper Dioxygen Adducts: Formation of Bis(μ-oxo)dicopper(III) versus
(μ-1,2)Peroxodicopper(II) Complexes with Small Changes in One
Pyridyl-Ligand Substituent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3787
_journal_page_last               3800
_journal_paper_doi               10.1021/ic702437c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C32 H31 Cl Cu N5,  C24 B F20'
_chemical_formula_sum            'C56 H31 B Cl Cu F20 N5'
_chemical_formula_weight         1263.66
_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
;
'Tue Jan 23 16:43:26 2007'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.130(11)
_cell_angle_beta                 112.459(18)
_cell_angle_gamma                102.502(11)
_cell_formula_units_Z            2
_cell_length_a                   13.378(3)
_cell_length_b                   13.9840(12)
_cell_length_c                   15.827(3)
_cell_measurement_reflns_used    13378
_cell_measurement_theta_max      30.2936
_cell_measurement_theta_min      3.7773
_cell_volume                     2526.8(9)
_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      100
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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      0.0188412561
_diffrn_orient_matrix_UB_12      0.0540539998
_diffrn_orient_matrix_UB_13      0.0081116095
_diffrn_orient_matrix_UB_21      0.0496786764
_diffrn_orient_matrix_UB_22      0.0061485349
_diffrn_orient_matrix_UB_23      0.0418590940
_diffrn_orient_matrix_UB_31      0.0294857381
_diffrn_orient_matrix_UB_32      -0.0076776995
_diffrn_orient_matrix_UB_33      -0.0284540745
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26970
_diffrn_reflns_resolution_max    0.77
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.79
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
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            blue
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.5829
_exptl_crystal_size_mid          0.2699
_exptl_crystal_size_min          0.0644
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0483
_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)+(0.0319P)²+4.2049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                8355
_reflns_number_total             11390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702437c-file002.cif
_cod_data_source_block           x0335
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               4304851
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_cell_measurement_resolution_max 0.70
_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        'Deb Maiti'
_jhu_scientist_phone             x6-6557
_jhu_scientist_email             dmaiti1@jhu.edu
_jhu_identifying_number          x0335
_jhu_xray_labbook                II-52
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Tetrahydrofuran, Me-THF'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2
#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 0.52098(3) 0.37876(3) 0.00546(3) 0.01795(9) Uani 1 1 d . . .
Cl1 Cl 0.63957(6) 0.53834(5) 0.10623(6) 0.02383(16) Uani 1 1 d . . .
N1 N 0.58194(19) 0.36780(18) -0.09259(17) 0.0179(5) Uani 1 1 d . . .
N2 N 0.41608(19) 0.23265(18) -0.08481(17) 0.0180(5) Uani 1 1 d . . .
N3 N 0.4256(2) 0.35631(18) 0.07495(18) 0.0200(5) Uani 1 1 d . . .
N4 N 0.60953(19) 0.25444(18) 0.10708(18) 0.0184(5) Uani 1 1 d . . .
N5 N 0.7549(2) 0.35742(19) 0.25833(18) 0.0218(5) Uani 1 1 d . . .
C1 C 0.6818(2) 0.4283(2) -0.0813(2) 0.0208(6) Uani 1 1 d . . .
H1A H 0.7290 0.4841 -0.0227 0.025 Uiso 1 1 calc R . .
C2 C 0.7184(3) 0.4121(2) -0.1521(2) 0.0245(7) Uani 1 1 d . . .
H2A H 0.7889 0.4567 -0.1429 0.029 Uiso 1 1 calc R . .
C3 C 0.6501(3) 0.3297(2) -0.2369(2) 0.0279(7) Uani 1 1 d . . .
H3A H 0.6737 0.3161 -0.2865 0.033 Uiso 1 1 calc R . .
C4 C 0.5474(3) 0.2676(2) -0.2483(2) 0.0241(6) Uani 1 1 d . . .
H4A H 0.4997 0.2104 -0.3056 0.029 Uiso 1 1 calc R . .
C5 C 0.5143(2) 0.2893(2) -0.1753(2) 0.0193(6) Uani 1 1 d . . .
C6 C 0.4013(2) 0.2301(2) -0.1832(2) 0.0225(6) Uani 1 1 d . . .
H6A H 0.3428 0.2618 -0.2120 0.027 Uiso 1 1 calc R . .
H6B H 0.3755 0.1575 -0.2253 0.027 Uiso 1 1 calc R . .
C7 C 0.3072(2) 0.2193(2) -0.0770(2) 0.0246(7) Uani 1 1 d . . .
H7A H 0.2666 0.1446 -0.0945 0.029 Uiso 1 1 calc R . .
H7B H 0.2574 0.2467 -0.1231 0.029 Uiso 1 1 calc R . .
C8 C 0.3284(2) 0.2742(2) 0.0230(2) 0.0216(6) Uani 1 1 d . . .
C9 C 0.2521(3) 0.2455(2) 0.0598(3) 0.0275(7) Uani 1 1 d . . .
H9A H 0.1842 0.1876 0.0220 0.033 Uiso 1 1 calc R . .
C10 C 0.2757(3) 0.3019(3) 0.1515(3) 0.0297(7) Uani 1 1 d . . .
H10A H 0.2235 0.2840 0.1773 0.036 Uiso 1 1 calc R . .
C11 C 0.3760(3) 0.3847(2) 0.2059(2) 0.0277(7) Uani 1 1 d . . .
H11A H 0.3946 0.4236 0.2700 0.033 Uiso 1 1 calc R . .
C12 C 0.4488(3) 0.4100(2) 0.1650(2) 0.0220(6) Uani 1 1 d . . .
H12A H 0.5175 0.4672 0.2019 0.026 Uiso 1 1 calc R . .
C13 C 0.4705(2) 0.1541(2) -0.0559(2) 0.0240(7) Uani 1 1 d . . .
H13A H 0.5344 0.1581 -0.0736 0.029 Uiso 1 1 calc R . .
H13B H 0.4134 0.0840 -0.0924 0.029 Uiso 1 1 calc R . .
C14 C 0.5154(2) 0.1698(2) 0.0506(2) 0.0208(6) Uani 1 1 d . . .
C15 C 0.4614(3) 0.1052(2) 0.0861(3) 0.0290(7) Uani 1 1 d . . .
H15A H 0.3970 0.0453 0.0441 0.035 Uiso 1 1 calc R . .
C16 C 0.5050(3) 0.1313(3) 0.1864(3) 0.0352(8) Uani 1 1 d . . .
H16A H 0.4684 0.0902 0.2137 0.042 Uiso 1 1 calc R . .
C17 C 0.6006(3) 0.2165(3) 0.2455(2) 0.0284(7) Uani 1 1 d . . .
H17A H 0.6302 0.2349 0.3138 0.034 Uiso 1 1 calc R . .
C18 C 0.6547(2) 0.2765(2) 0.2034(2) 0.0204(6) Uani 1 1 d . . .
C19 C 0.8221(2) 0.4046(2) 0.2144(2) 0.0231(6) Uani 1 1 d . . .
H19A H 0.8236 0.4772 0.2232 0.028 Uiso 1 1 calc R . .
H19B H 0.7850 0.3669 0.1442 0.028 Uiso 1 1 calc R . .
C20 C 0.9434(2) 0.4027(2) 0.2587(2) 0.0199(6) Uani 1 1 d . . .
C21 C 0.9656(3) 0.3157(2) 0.2799(2) 0.0279(7) Uani 1 1 d . . .
H21A H 0.9039 0.2571 0.2668 0.034 Uiso 1 1 calc R . .
C22 C 1.0767(3) 0.3135(3) 0.3197(3) 0.0338(8) Uani 1 1 d . . .
H22A H 1.0909 0.2537 0.3342 0.041 Uiso 1 1 calc R . .
C23 C 1.1670(3) 0.3985(3) 0.3386(3) 0.0369(8) Uani 1 1 d . . .
H23A H 1.2432 0.3969 0.3652 0.044 Uiso 1 1 calc R . .
C24 C 1.1463(3) 0.4854(3) 0.3187(3) 0.0373(8) Uani 1 1 d . . .
H24A H 1.2083 0.5440 0.3321 0.045 Uiso 1 1 calc R . .
C25 C 1.0349(3) 0.4876(2) 0.2790(2) 0.0290(7) Uani 1 1 d . . .
H25A H 1.0213 0.5480 0.2656 0.035 Uiso 1 1 calc R . .
C26 C 0.7989(3) 0.4072(2) 0.3629(2) 0.0264(7) Uani 1 1 d . . .
H26A H 0.8836 0.4285 0.3939 0.032 Uiso 1 1 calc R . .
H26B H 0.7706 0.3561 0.3904 0.032 Uiso 1 1 calc R . .
C27 C 0.7634(3) 0.5006(2) 0.3865(2) 0.0253(7) Uani 1 1 d . . .
C28 C 0.6655(3) 0.4924(3) 0.3981(3) 0.0376(8) Uani 1 1 d . . .
H28A H 0.6201 0.4268 0.3927 0.045 Uiso 1 1 calc R . .
C29 C 0.6320(3) 0.5788(3) 0.4177(3) 0.0546(12) Uani 1 1 d . . .
H29A H 0.5641 0.5720 0.4255 0.066 Uiso 1 1 calc R . .
C30 C 0.6968(4) 0.6732(3) 0.4255(3) 0.0588(13) Uani 1 1 d . . .
H30A H 0.6737 0.7321 0.4385 0.071 Uiso 1 1 calc R . .
C31 C 0.7954(4) 0.6832(3) 0.4148(3) 0.0570(12) Uani 1 1 d . . .
H31A H 0.8405 0.7490 0.4204 0.068 Uiso 1 1 calc R . .
C32 C 0.8288(3) 0.5977(3) 0.3958(3) 0.0442(9) Uani 1 1 d . . .
H32A H 0.8974 0.6053 0.3891 0.053 Uiso 1 1 calc R . .
B1 B 0.8365(2) 0.0478(2) 0.7271(2) 0.0118(6) Uani 1 1 d . . .
F1 F 0.85245(14) 0.25692(12) 0.68555(12) 0.0201(3) Uani 1 1 d . . .
F2 F 0.87171(15) 0.29280(13) 0.53454(13) 0.0273(4) Uani 1 1 d . . .
F3 F 0.86571(19) 0.14011(16) 0.39282(14) 0.0424(5) Uani 1 1 d . . .
F4 F 0.84109(19) -0.05499(15) 0.40869(14) 0.0391(5) Uani 1 1 d . . .
F5 F 0.83447(14) -0.09044(12) 0.56475(12) 0.0219(4) Uani 1 1 d . . .
F6 F 0.63177(13) 0.10221(12) 0.65212(11) 0.0179(3) Uani 1 1 d . . .
F7 F 0.41485(13) -0.02131(13) 0.55801(13) 0.0255(4) Uani 1 1 d . . .
F8 F 0.36382(14) -0.23216(14) 0.51408(14) 0.0308(4) Uani 1 1 d . . .
F9 F 0.53643(14) -0.31179(12) 0.57750(14) 0.0280(4) Uani 1 1 d . . .
F10 F 0.75093(13) -0.19042(12) 0.67834(12) 0.0199(3) Uani 1 1 d . . .
F11 F 0.83663(12) -0.05386(12) 0.86745(11) 0.0169(3) Uani 1 1 d . . .
F12 F 0.99324(14) -0.13047(13) 0.96447(12) 0.0222(4) Uani 1 1 d . . .
F13 F 1.18343(14) -0.11864(14) 0.93458(13) 0.0260(4) Uani 1 1 d . . .
F14 F 1.20844(12) -0.03414(12) 0.80223(12) 0.0201(4) Uani 1 1 d . . .
F15 F 1.05703(13) 0.04544(12) 0.70687(12) 0.0189(3) Uani 1 1 d . . .
F16 F 0.69131(13) 0.08761(12) 0.83598(11) 0.0183(3) Uani 1 1 d . . .
F17 F 0.74968(14) 0.25489(13) 0.98077(12) 0.0216(4) Uani 1 1 d . . .
F18 F 0.95301(16) 0.40977(13) 1.05180(13) 0.0295(4) Uani 1 1 d . . .
F19 F 1.09761(14) 0.39042(13) 0.97072(13) 0.0284(4) Uani 1 1 d . . .
F20 F 1.04053(13) 0.22437(12) 0.82270(12) 0.0196(3) Uani 1 1 d . . .
C101 C 0.8475(2) 0.0813(2) 0.63635(19) 0.0135(5) Uani 1 1 d . . .
C102 C 0.8541(2) 0.1769(2) 0.6212(2) 0.0156(5) Uani 1 1 d . . .
C103 C 0.8629(2) 0.1975(2) 0.5424(2) 0.0210(6) Uani 1 1 d . . .
C104 C 0.8594(3) 0.1204(2) 0.4703(2) 0.0251(7) Uani 1 1 d . . .
C105 C 0.8479(3) 0.0230(2) 0.4789(2) 0.0229(6) Uani 1 1 d . . .
C106 C 0.8427(2) 0.0070(2) 0.5601(2) 0.0168(6) Uani 1 1 d . . .
C107 C 0.7045(2) -0.0351(2) 0.67427(19) 0.0125(5) Uani 1 1 d . . .
C108 C 0.6121(2) -0.0003(2) 0.63799(19) 0.0137(5) Uani 1 1 d . . .
C109 C 0.4991(2) -0.0627(2) 0.5869(2) 0.0175(6) Uani 1 1 d . . .
C110 C 0.4731(2) -0.1684(2) 0.5655(2) 0.0206(6) Uani 1 1 d . . .
C111 C 0.5605(2) -0.2084(2) 0.5980(2) 0.0186(6) Uani 1 1 d . . .
C112 C 0.6723(2) -0.1424(2) 0.65105(19) 0.0143(5) Uani 1 1 d . . .
C113 C 0.9348(2) -0.00308(19) 0.77851(18) 0.0118(5) Uani 1 1 d . . .
C114 C 0.9276(2) -0.04739(19) 0.84801(19) 0.0127(5) Uani 1 1 d . . .
C115 C 1.0078(2) -0.0869(2) 0.9000(2) 0.0152(5) Uani 1 1 d . . .
C116 C 1.1035(2) -0.0821(2) 0.8847(2) 0.0173(6) Uani 1 1 d . . .
C117 C 1.1152(2) -0.0389(2) 0.8178(2) 0.0158(5) Uani 1 1 d . . .
C118 C 1.0335(2) 0.0007(2) 0.7677(2) 0.0144(5) Uani 1 1 d . . .
C119 C 0.8605(2) 0.1475(2) 0.81746(19) 0.0122(5) Uani 1 1 d . . .
C120 C 0.7933(2) 0.1612(2) 0.86458(19) 0.0140(5) Uani 1 1 d . . .
C121 C 0.8219(2) 0.2469(2) 0.9416(2) 0.0150(5) Uani 1 1 d . . .
C122 C 0.9243(2) 0.3251(2) 0.9778(2) 0.0190(6) Uani 1 1 d . . .
C123 C 0.9965(2) 0.3152(2) 0.9361(2) 0.0187(6) Uani 1 1 d . . .
C124 C 0.9647(2) 0.2287(2) 0.8597(2) 0.0140(5) Uani 1 1 d . . .
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'
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
0.00 2.00 -20.00 0.0346
2.00 18.00 -11.00 0.1646
1.00 -1.00 19.00 0.0235
-13.00 12.00 13.00 0.1306
-2.00 -18.00 12.00 0.1538
-1.00 19.00 -3.00 0.1313
3.00 -20.00 6.00 0.1312
16.00 -1.00 1.00 0.2284
14.00 -16.00 -5.00 0.1319
-4.00 17.00 -14.00 0.1177
-13.00 16.00 -1.00 0.1544
0.00 -1.00 -19.00 0.0277
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
N3 Cu1 N1 164.42(10) . . ?
N3 Cu1 N2 83.36(10) . . ?
N1 Cu1 N2 81.57(9) . . ?
N3 Cu1 Cl1 96.98(7) . . ?
N1 Cu1 Cl1 98.17(7) . . ?
N2 Cu1 Cl1 178.78(7) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Cu1 126.4(2) . . ?
C5 N1 Cu1 114.11(18) . . ?
C7 N2 C6 112.3(2) . . ?
C7 N2 C13 112.4(2) . . ?
C6 N2 C13 109.6(2) . . ?
C7 N2 Cu1 105.61(17) . . ?
C6 N2 Cu1 106.37(17) . . ?
C13 N2 Cu1 110.33(17) . . ?
C12 N3 C8 118.7(3) . . ?
C12 N3 Cu1 128.0(2) . . ?
C8 N3 Cu1 113.3(2) . . ?
C18 N4 C14 118.7(2) . . ?
C18 N5 C19 121.2(2) . . ?
C18 N5 C26 123.3(2) . . ?
C19 N5 C26 115.4(2) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C5 108.4(2) . . ?
N2 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C8 111.2(2) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 121.7(3) . . ?
N3 C8 C7 115.8(3) . . ?
C9 C8 C7 122.5(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
N3 C12 C11 122.3(3) . . ?
N3 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
N2 C13 C14 112.7(2) . . ?
N2 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N4 C14 C15 123.8(3) . . ?
N4 C14 C13 114.2(2) . . ?
C15 C14 C13 122.0(3) . . ?
C14 C15 C16 117.3(3) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
N4 C18 N5 117.5(3) . . ?
N4 C18 C17 120.7(3) . . ?
N5 C18 C17 121.9(3) . . ?
N5 C19 C20 111.7(2) . . ?
N5 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N5 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C25 C20 C21 118.6(3) . . ?
C25 C20 C19 120.7(3) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C20 C25 C24 120.7(3) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
N5 C26 C27 112.8(3) . . ?
N5 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N5 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C32 118.2(3) . . ?
C28 C27 C26 121.4(3) . . ?
C32 C27 C26 120.4(3) . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
C119 B1 C101 112.9(2) . . ?
C119 B1 C113 102.6(2) . . ?
C101 B1 C113 112.4(2) . . ?
C119 B1 C107 113.9(2) . . ?
C101 B1 C107 102.2(2) . . ?
C113 B1 C107 113.2(2) . . ?
C106 C101 C102 112.6(2) . . ?
C106 C101 B1 119.2(2) . . ?
C102 C101 B1 128.1(2) . . ?
F1 C102 C103 115.4(2) . . ?
F1 C102 C101 120.8(2) . . ?
C103 C102 C101 123.8(3) . . ?
F2 C103 C104 119.7(3) . . ?
F2 C103 C102 120.0(3) . . ?
C104 C103 C102 120.3(3) . . ?
F3 C104 C103 120.2(3) . . ?
F3 C104 C105 121.2(3) . . ?
C103 C104 C105 118.7(3) . . ?
F4 C105 C106 120.7(3) . . ?
F4 C105 C104 120.4(3) . . ?
C106 C105 C104 118.9(3) . . ?
F5 C106 C105 115.5(2) . . ?
F5 C106 C101 118.8(2) . . ?
C105 C106 C101 125.6(3) . . ?
C108 C107 C112 113.0(2) . . ?
C108 C107 B1 119.6(2) . . ?
C112 C107 B1 127.0(2) . . ?
F6 C108 C109 115.9(2) . . ?
F6 C108 C107 119.0(2) . . ?
C109 C108 C107 125.0(2) . . ?
F7 C109 C108 120.7(2) . . ?
F7 C109 C110 120.2(2) . . ?
C108 C109 C110 119.1(2) . . ?
F8 C110 C111 120.1(3) . . ?
F8 C110 C109 120.9(3) . . ?
C111 C110 C109 119.0(2) . . ?
F9 C111 C110 119.7(2) . . ?
F9 C111 C112 120.6(2) . . ?
C110 C111 C112 119.7(3) . . ?
F10 C112 C111 114.4(2) . . ?
F10 C112 C107 121.3(2) . . ?
C111 C112 C107 124.2(2) . . ?
C118 C113 C114 113.4(2) . . ?
C118 C113 B1 127.3(2) . . ?
C114 C113 B1 119.0(2) . . ?
F11 C114 C115 116.0(2) . . ?
F11 C114 C113 119.5(2) . . ?
C115 C114 C113 124.5(2) . . ?
F12 C115 C116 119.9(2) . . ?
F12 C115 C114 120.8(2) . . ?
C116 C115 C114 119.3(2) . . ?
F13 C116 C117 120.5(2) . . ?
F13 C116 C115 120.8(3) . . ?
C117 C116 C115 118.7(2) . . ?
F14 C117 C116 119.0(2) . . ?
F14 C117 C118 120.6(2) . . ?
C116 C117 C118 120.4(2) . . ?
F15 C118 C117 114.9(2) . . ?
F15 C118 C113 121.3(2) . . ?
C117 C118 C113 123.8(2) . . ?
C120 C119 C124 112.6(2) . . ?
C120 C119 B1 128.6(2) . . ?
C124 C119 B1 118.6(2) . . ?
F16 C120 C121 114.9(2) . . ?
F16 C120 C119 120.6(2) . . ?
C121 C120 C119 124.5(2) . . ?
F17 C121 C122 119.9(2) . . ?
F17 C121 C120 120.3(2) . . ?
C122 C121 C120 119.8(2) . . ?
F18 C122 C121 120.7(3) . . ?
F18 C122 C123 120.6(3) . . ?
C121 C122 C123 118.7(3) . . ?
F19 C123 C124 120.5(2) . . ?
F19 C123 C122 119.8(3) . . ?
C124 C123 C122 119.6(2) . . ?
F20 C124 C123 116.2(2) . . ?
F20 C124 C119 119.1(2) . . ?
C123 C124 C119 124.7(2) . . ?
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 N3 1.995(2) . ?
Cu1 N1 2.005(2) . ?
Cu1 N2 2.046(2) . ?
Cu1 Cl1 2.2536(10) . ?
N1 C1 1.341(3) . ?
N1 C5 1.341(4) . ?
N2 C7 1.484(3) . ?
N2 C6 1.485(4) . ?
N2 C13 1.500(4) . ?
N3 C12 1.342(4) . ?
N3 C8 1.351(4) . ?
N4 C18 1.342(4) . ?
N4 C14 1.355(4) . ?
N5 C18 1.369(4) . ?
N5 C19 1.463(4) . ?
N5 C26 1.472(4) . ?
C1 C2 1.381(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.492(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(4) . ?
C9 C10 1.374(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.504(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.378(4) . ?
C15 C16 1.395(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.419(4) . ?
C17 H17A 0.9500 . ?
C19 C20 1.511(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.386(4) . ?
C20 C21 1.390(4) . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.507(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.374(4) . ?
C27 C32 1.392(5) . ?
C28 C29 1.393(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.365(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
B1 C119 1.647(4) . ?
B1 C101 1.648(4) . ?
B1 C113 1.653(4) . ?
B1 C107 1.655(4) . ?
F1 C102 1.356(3) . ?
F2 C103 1.349(3) . ?
F3 C104 1.340(3) . ?
F4 C105 1.342(3) . ?
F5 C106 1.363(3) . ?
F6 C108 1.353(3) . ?
F7 C109 1.347(3) . ?
F8 C110 1.348(3) . ?
F9 C111 1.349(3) . ?
F10 C112 1.351(3) . ?
F11 C114 1.354(3) . ?
F12 C115 1.347(3) . ?
F13 C116 1.338(3) . ?
F14 C117 1.352(3) . ?
F15 C118 1.348(3) . ?
F16 C120 1.360(3) . ?
F17 C121 1.344(3) . ?
F18 C122 1.341(3) . ?
F19 C123 1.347(3) . ?
F20 C124 1.356(3) . ?
C101 C106 1.387(4) . ?
C101 C102 1.397(4) . ?
C102 C103 1.378(4) . ?
C103 C104 1.374(4) . ?
C104 C105 1.380(4) . ?
C105 C106 1.374(4) . ?
C107 C108 1.390(4) . ?
C107 C112 1.392(4) . ?
C108 C109 1.378(4) . ?
C109 C110 1.378(4) . ?
C110 C111 1.375(4) . ?
C111 C112 1.383(4) . ?
C113 C118 1.385(3) . ?
C113 C114 1.395(4) . ?
C114 C115 1.381(4) . ?
C115 C116 1.380(4) . ?
C116 C117 1.366(4) . ?
C117 C118 1.383(4) . ?
C119 C120 1.389(4) . ?
C119 C124 1.401(4) . ?
C120 C121 1.379(4) . ?
C121 C122 1.374(4) . ?
C122 C123 1.376(4) . ?
C123 C124 1.370(4) . ?
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
N3 Cu1 N1 C1 -178.3(3) . . . . ?
N2 Cu1 N1 C1 -163.6(2) . . . . ?
Cl1 Cu1 N1 C1 15.2(2) . . . . ?
N3 Cu1 N1 C5 -0.2(5) . . . . ?
N2 Cu1 N1 C5 14.6(2) . . . . ?
Cl1 Cu1 N1 C5 -166.64(18) . . . . ?
N3 Cu1 N2 C7 26.48(19) . . . . ?
N1 Cu1 N2 C7 -149.6(2) . . . . ?
Cl1 Cu1 N2 C7 133(3) . . . . ?
N3 Cu1 N2 C6 146.00(18) . . . . ?
N1 Cu1 N2 C6 -30.05(17) . . . . ?
Cl1 Cu1 N2 C6 -108(3) . . . . ?
N3 Cu1 N2 C13 -95.22(18) . . . . ?
N1 Cu1 N2 C13 88.73(18) . . . . ?
Cl1 Cu1 N2 C13 11(3) . . . . ?
N1 Cu1 N3 C12 178.6(3) . . . . ?
N2 Cu1 N3 C12 163.8(3) . . . . ?
Cl1 Cu1 N3 C12 -15.0(2) . . . . ?
N1 Cu1 N3 C8 0.8(5) . . . . ?
N2 Cu1 N3 C8 -14.0(2) . . . . ?
Cl1 Cu1 N3 C8 167.22(19) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
Cu1 N1 C1 C2 177.5(2) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 2.0(4) . . . . ?
Cu1 N1 C5 C4 -176.3(2) . . . . ?
C1 N1 C5 C6 -176.5(2) . . . . ?
Cu1 N1 C5 C6 5.2(3) . . . . ?
C3 C4 C5 N1 -2.0(4) . . . . ?
C3 C4 C5 C6 176.4(3) . . . . ?
C7 N2 C6 C5 154.8(2) . . . . ?
C13 N2 C6 C5 -79.5(3) . . . . ?
Cu1 N2 C6 C5 39.7(3) . . . . ?
N1 C5 C6 N2 -30.8(3) . . . . ?
C4 C5 C6 N2 150.8(3) . . . . ?
C6 N2 C7 C8 -150.2(2) . . . . ?
C13 N2 C7 C8 85.7(3) . . . . ?
Cu1 N2 C7 C8 -34.6(3) . . . . ?
C12 N3 C8 C9 1.0(4) . . . . ?
Cu1 N3 C8 C9 179.0(2) . . . . ?
C12 N3 C8 C7 179.1(3) . . . . ?
Cu1 N3 C8 C7 -2.9(3) . . . . ?
N2 C7 C8 N3 26.2(4) . . . . ?
N2 C7 C8 C9 -155.7(3) . . . . ?
N3 C8 C9 C10 -0.1(5) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C8 N3 C12 C11 -0.7(4) . . . . ?
Cu1 N3 C12 C11 -178.4(2) . . . . ?
C10 C11 C12 N3 -0.5(4) . . . . ?
C7 N2 C13 C14 -69.0(3) . . . . ?
C6 N2 C13 C14 165.4(2) . . . . ?
Cu1 N2 C13 C14 48.6(3) . . . . ?
C18 N4 C14 C15 1.2(4) . . . . ?
C18 N4 C14 C13 178.5(2) . . . . ?
N2 C13 C14 N4 -70.9(3) . . . . ?
N2 C13 C14 C15 106.5(3) . . . . ?
N4 C14 C15 C16 2.1(5) . . . . ?
C13 C14 C15 C16 -175.1(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C14 N4 C18 N5 174.8(3) . . . . ?
C14 N4 C18 C17 -4.2(4) . . . . ?
C19 N5 C18 N4 -11.9(4) . . . . ?
C26 N5 C18 N4 164.0(3) . . . . ?
C19 N5 C18 C17 167.0(3) . . . . ?
C26 N5 C18 C17 -17.0(4) . . . . ?
C16 C17 C18 N4 3.9(5) . . . . ?
C16 C17 C18 N5 -175.0(3) . . . . ?
C18 N5 C19 C20 -123.6(3) . . . . ?
C26 N5 C19 C20 60.1(3) . . . . ?
N5 C19 C20 C25 -138.6(3) . . . . ?
N5 C19 C20 C21 41.4(4) . . . . ?
C25 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C21 C20 C25 C24 0.7(5) . . . . ?
C19 C20 C25 C24 -179.3(3) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
C18 N5 C26 C27 -93.7(3) . . . . ?
C19 N5 C26 C27 82.5(3) . . . . ?
N5 C26 C27 C28 92.1(4) . . . . ?
N5 C26 C27 C32 -87.0(4) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
C26 C27 C28 C29 -178.5(3) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C30 C31 C32 C27 0.6(7) . . . . ?
C28 C27 C32 C31 -0.9(6) . . . . ?
C26 C27 C32 C31 178.2(4) . . . . ?
C119 B1 C101 C106 172.5(2) . . . . ?
C113 B1 C101 C106 57.0(3) . . . . ?
C107 B1 C101 C106 -64.7(3) . . . . ?
C119 B1 C101 C102 -12.1(4) . . . . ?
C113 B1 C101 C102 -127.6(3) . . . . ?
C107 B1 C101 C102 110.7(3) . . . . ?
C106 C101 C102 F1 176.0(2) . . . . ?
B1 C101 C102 F1 0.4(4) . . . . ?
C106 C101 C102 C103 -4.2(4) . . . . ?
B1 C101 C102 C103 -179.8(3) . . . . ?
F1 C102 C103 F2 1.5(4) . . . . ?
C101 C102 C103 F2 -178.4(2) . . . . ?
F1 C102 C103 C104 -176.6(2) . . . . ?
C101 C102 C103 C104 3.5(4) . . . . ?
F2 C103 C104 F3 0.6(4) . . . . ?
C102 C103 C104 F3 178.7(3) . . . . ?
F2 C103 C104 C105 -178.6(3) . . . . ?
C102 C103 C104 C105 -0.5(4) . . . . ?
F3 C104 C105 F4 -1.0(5) . . . . ?
C103 C104 C105 F4 178.2(3) . . . . ?
F3 C104 C105 C106 179.5(3) . . . . ?
C103 C104 C105 C106 -1.3(4) . . . . ?
F4 C105 C106 F5 2.2(4) . . . . ?
C104 C105 C106 F5 -178.3(3) . . . . ?
F4 C105 C106 C101 -179.2(3) . . . . ?
C104 C105 C106 C101 0.3(5) . . . . ?
C102 C101 C106 F5 -179.1(2) . . . . ?
B1 C101 C106 F5 -3.1(4) . . . . ?
C102 C101 C106 C105 2.3(4) . . . . ?
B1 C101 C106 C105 178.3(3) . . . . ?
C119 B1 C107 C108 55.6(3) . . . . ?
C101 B1 C107 C108 -66.5(3) . . . . ?
C113 B1 C107 C108 172.4(2) . . . . ?
C119 B1 C107 C112 -132.2(3) . . . . ?
C101 B1 C107 C112 105.8(3) . . . . ?
C113 B1 C107 C112 -15.4(4) . . . . ?
C112 C107 C108 F6 -177.4(2) . . . . ?
B1 C107 C108 F6 -4.2(4) . . . . ?
C112 C107 C108 C109 2.0(4) . . . . ?
B1 C107 C108 C109 175.3(2) . . . . ?
F6 C108 C109 F7 -3.2(4) . . . . ?
C107 C108 C109 F7 177.3(2) . . . . ?
F6 C108 C109 C110 176.6(2) . . . . ?
C107 C108 C109 C110 -2.9(4) . . . . ?
F7 C109 C110 F8 1.1(4) . . . . ?
C108 C109 C110 F8 -178.8(2) . . . . ?
F7 C109 C110 C111 -178.3(3) . . . . ?
C108 C109 C110 C111 1.8(4) . . . . ?
F8 C110 C111 F9 0.6(4) . . . . ?
C109 C110 C111 F9 -180.0(3) . . . . ?
F8 C110 C111 C112 -179.7(3) . . . . ?
C109 C110 C111 C112 -0.2(4) . . . . ?
F9 C111 C112 F10 0.3(4) . . . . ?
C110 C111 C112 F10 -179.4(2) . . . . ?
F9 C111 C112 C107 179.2(2) . . . . ?
C110 C111 C112 C107 -0.5(4) . . . . ?
C108 C107 C112 F10 178.5(2) . . . . ?
B1 C107 C112 F10 5.8(4) . . . . ?
C108 C107 C112 C111 -0.3(4) . . . . ?
B1 C107 C112 C111 -173.0(3) . . . . ?
C119 B1 C113 C118 -106.8(3) . . . . ?
C101 B1 C113 C118 14.7(4) . . . . ?
C107 B1 C113 C118 129.9(3) . . . . ?
C119 B1 C113 C114 66.6(3) . . . . ?
C101 B1 C113 C114 -171.8(2) . . . . ?
C107 B1 C113 C114 -56.6(3) . . . . ?
C118 C113 C114 F11 178.6(2) . . . . ?
B1 C113 C114 F11 4.2(4) . . . . ?
C118 C113 C114 C115 -1.8(4) . . . . ?
B1 C113 C114 C115 -176.1(2) . . . . ?
F11 C114 C115 F12 1.1(4) . . . . ?
C113 C114 C115 F12 -178.6(2) . . . . ?
F11 C114 C115 C116 -179.4(2) . . . . ?
C113 C114 C115 C116 0.9(4) . . . . ?
F12 C115 C116 F13 -1.2(4) . . . . ?
C114 C115 C116 F13 179.3(2) . . . . ?
F12 C115 C116 C117 179.0(2) . . . . ?
C114 C115 C116 C117 -0.5(4) . . . . ?
F13 C116 C117 F14 0.4(4) . . . . ?
C115 C116 C117 F14 -179.8(2) . . . . ?
F13 C116 C117 C118 -178.7(2) . . . . ?
C115 C116 C117 C118 1.0(4) . . . . ?
F14 C117 C118 F15 -2.0(4) . . . . ?
C116 C117 C118 F15 177.1(2) . . . . ?
F14 C117 C118 C113 178.8(2) . . . . ?
C116 C117 C118 C113 -2.1(4) . . . . ?
C114 C113 C118 F15 -176.9(2) . . . . ?
B1 C113 C118 F15 -3.1(4) . . . . ?
C114 C113 C118 C117 2.3(4) . . . . ?
B1 C113 C118 C117 176.1(2) . . . . ?
C101 B1 C119 C120 128.5(3) . . . . ?
C113 B1 C119 C120 -110.3(3) . . . . ?
C107 B1 C119 C120 12.5(4) . . . . ?
C101 B1 C119 C124 -56.4(3) . . . . ?
C113 B1 C119 C124 64.9(3) . . . . ?
C107 B1 C119 C124 -172.4(2) . . . . ?
C124 C119 C120 F16 -177.1(2) . . . . ?
B1 C119 C120 F16 -1.7(4) . . . . ?
C124 C119 C120 C121 2.9(4) . . . . ?
B1 C119 C120 C121 178.3(3) . . . . ?
F16 C120 C121 F17 -2.2(4) . . . . ?
C119 C120 C121 F17 177.8(2) . . . . ?
F16 C120 C121 C122 178.7(2) . . . . ?
C119 C120 C121 C122 -1.4(4) . . . . ?
F17 C121 C122 F18 -0.2(4) . . . . ?
C120 C121 C122 F18 179.0(2) . . . . ?
F17 C121 C122 C123 -179.6(2) . . . . ?
C120 C121 C122 C123 -0.5(4) . . . . ?
F18 C122 C123 F19 1.0(4) . . . . ?
C121 C122 C123 F19 -179.5(2) . . . . ?
F18 C122 C123 C124 -179.0(3) . . . . ?
C121 C122 C123 C124 0.4(4) . . . . ?
F19 C123 C124 F20 0.2(4) . . . . ?
C122 C123 C124 F20 -179.7(2) . . . . ?
F19 C123 C124 C119 -178.6(3) . . . . ?
C122 C123 C124 C119 1.4(4) . . . . ?
C120 C119 C124 F20 178.2(2) . . . . ?
B1 C119 C124 F20 2.3(4) . . . . ?
C120 C119 C124 C123 -3.0(4) . . . . ?
B1 C119 C124 C123 -178.9(3) . . . . ?
#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 46.00 97.00 1.00 60.00 - 24.43 45.00 0.00 0.00 0.00 51
2 omega 45.00 96.00 1.00 60.00 - 24.43 45.00 240.00 0.00 0.00 51
3 omega -8.00 46.00 1.00 60.00 - 24.43 75.00 0.00 0.00 0.00 54
4 omega 0.00 51.00 1.00 60.00 - 24.43 -45.00 120.00 0.00 0.00 51
5 omega 43.00 97.00 1.00 60.00 - 24.43 75.00 0.00 0.00 0.00 54
6 omega 43.00 97.00 1.00 60.00 - 24.43 75.00 240.00 0.00 0.00 54
7 omega -48.00 4.00 1.00 60.00 - 24.43 -45.00 120.00 0.00 0.00 52
8 omega -8.00 46.00 1.00 60.00 - 24.43 75.00 120.00 0.00 0.00 54
9 omega 7.00 49.00 1.00 60.00 - 24.43 45.00 120.00 0.00 0.00 42
10 omega -8.00 46.00 1.00 60.00 - 24.43 75.00 240.00 0.00 0.00 54
11 omega -83.00 -55.00 1.00 60.00 - -25.05 123.00 149.00 0.00 0.00 28
12 omega -97.00 -43.00 1.00 60.00 - -25.05 -75.00 120.00 0.00 0.00 54
#END Loops that were not found in dictionaries
