#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304392.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_4304392
loop_
_publ_author_name
'H. Christopher Fry'
'Heather R. Lucas'
'Amy A. Narducci Sarjeant'
'Kenneth D. Karlin'
'Gerald J. Meyer'
_publ_section_title
;
Carbon Monoxide Coordination and Reversible Photodissociation in Copper(I)
Pyridylalkylamine Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              241
_journal_page_last               256
_journal_paper_doi               10.1021/ic701903h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C27 H22 Cu N4 O, C24 B F20'
_chemical_formula_sum            'C51 H22 B Cu F20 N4 O'
_chemical_formula_weight         1161.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Mon May 10 15:55:31 2004'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.523(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9205(7)
_cell_length_b                   7.8885(3)
_cell_length_c                   26.6533(10)
_cell_measurement_reflns_used    21255
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      1.94
_cell_volume                     4579.0(3)
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' phi omega scans'
_diffrn_orient_matrix_UB_11      -0.0139854602
_diffrn_orient_matrix_UB_12      0.0086779586
_diffrn_orient_matrix_UB_13      0.0225886912
_diffrn_orient_matrix_UB_21      -0.0109169316
_diffrn_orient_matrix_UB_22      -0.0845509882
_diffrn_orient_matrix_UB_23      -0.0025878437
_diffrn_orient_matrix_UB_31      0.0273128244
_diffrn_orient_matrix_UB_32      -0.0293159550
_diffrn_orient_matrix_UB_33      0.0141618907
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56874
_diffrn_reflns_resolution_max    0.76
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.81
_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    0.60525
_exptl_absorpt_correction_T_max  0.95105
_exptl_absorpt_correction_T_min  0.90008
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.12590
_exptl_crystal_size_mid          0.07664
_exptl_crystal_size_min          0.03724
_refine_diff_density_max         2.781
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+12.0048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                9016
_reflns_number_total             10688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701903h-file003.cif
_cod_data_source_block           x0051
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4304392
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_cell_measurement_resolution_max 0.82
_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        'Chris Fry'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             hfry1@jhu.edu
_jhu_identifying_number          x0051
_jhu_xray_labbook                48
_jhu_crystalization_labbook      HCF-V-011
_jhu_crystalization_solvent      'Pentane, Diethyl Ether'
_jhu_crystalization_method       Evaporation
_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+1/2'
'-x, -y, -z'
'x, -y, 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 0.33988(2) 0.73896(7) 0.04146(2) 0.03146(15) Uani 1 1 d . . .
O1 O 0.46589(16) 0.6120(6) 0.05369(16) 0.0598(11) Uani 1 1 d . . .
N1 N 0.28508(16) 0.8255(4) 0.09286(13) 0.0278(7) Uani 1 1 d . . .
N2 N 0.26222(16) 0.5818(4) 0.01827(13) 0.0290(7) Uani 1 1 d . . .
N3 N 0.31351(17) 0.8369(5) -0.02832(14) 0.0339(8) Uani 1 1 d . . .
N4 N 0.20732(15) 0.2251(4) -0.01048(12) 0.0263(7) Uani 1 1 d . . .
C1 C 0.3017(2) 0.9150(6) 0.13518(16) 0.0319(9) Uani 1 1 d . . .
H1A H 0.3419 0.9615 0.1403 0.038 Uiso 1 1 calc R . .
C2 C 0.2623(2) 0.9421(6) 0.17172(17) 0.0341(10) Uani 1 1 d . . .
H2A H 0.2752 1.0065 0.2011 0.041 Uiso 1 1 calc R . .
C3 C 0.2039(2) 0.8731(6) 0.16435(17) 0.0354(10) Uani 1 1 d . . .
H3A H 0.1762 0.8879 0.1889 0.042 Uiso 1 1 calc R . .
C4 C 0.1865(2) 0.7819(5) 0.12051(16) 0.0316(9) Uani 1 1 d . . .
H4A H 0.1467 0.7332 0.1148 0.038 Uiso 1 1 calc R . .
C5 C 0.22769(18) 0.7623(5) 0.08508(15) 0.0258(8) Uani 1 1 d . . .
C6 C 0.20993(18) 0.6771(5) 0.03504(16) 0.0289(9) Uani 1 1 d . . .
H6A H 0.1753 0.5984 0.0380 0.035 Uiso 1 1 calc R . .
H6B H 0.1960 0.7638 0.0094 0.035 Uiso 1 1 calc R . .
C7 C 0.2573(2) 0.5720(6) -0.03725(16) 0.0328(9) Uani 1 1 d . . .
H7A H 0.2142 0.5479 -0.0508 0.039 Uiso 1 1 calc R . .
H7B H 0.2833 0.4783 -0.0474 0.039 Uiso 1 1 calc R . .
C8 C 0.2778(2) 0.7383(6) -0.05893(16) 0.0335(9) Uani 1 1 d . . .
C9 C 0.2599(2) 0.7791(7) -0.11032(18) 0.0439(12) Uani 1 1 d . . .
H9A H 0.2346 0.7043 -0.1314 0.053 Uiso 1 1 calc R . .
C10 C 0.2798(3) 0.9276(7) -0.12880(19) 0.0475(13) Uani 1 1 d . . .
H10A H 0.2677 0.9584 -0.1629 0.057 Uiso 1 1 calc R . .
C11 C 0.3182(2) 1.0355(7) -0.0973(2) 0.0449(12) Uani 1 1 d . . .
C12 C 0.3425(3) 1.1908(8) -0.1131(3) 0.0627(18) Uani 1 1 d . . .
H12A H 0.3310 1.2302 -0.1465 0.075 Uiso 1 1 calc R . .
C13 C 0.3820(3) 1.2841(8) -0.0811(3) 0.0681(19) Uani 1 1 d . . .
H13A H 0.3980 1.3868 -0.0928 0.082 Uiso 1 1 calc R . .
C14 C 0.3995(3) 1.2318(7) -0.0314(3) 0.0598(16) Uani 1 1 d . . .
H14A H 0.4279 1.2973 -0.0099 0.072 Uiso 1 1 calc R . .
C15 C 0.3756(2) 1.0863(7) -0.0138(2) 0.0473(13) Uani 1 1 d . . .
H15A H 0.3860 1.0530 0.0203 0.057 Uiso 1 1 calc R . .
C16 C 0.3355(2) 0.9857(6) -0.04641(19) 0.0381(11) Uani 1 1 d . . .
C17 C 0.2706(2) 0.4149(5) 0.04417(16) 0.0314(9) Uani 1 1 d . . .
H17A H 0.2789 0.4351 0.0810 0.038 Uiso 1 1 calc R . .
H17B H 0.3073 0.3593 0.0331 0.038 Uiso 1 1 calc R . .
C18 C 0.21704(19) 0.2943(5) 0.03497(15) 0.0276(8) Uani 1 1 d . . .
C19 C 0.16039(18) 0.1119(5) -0.01965(16) 0.0278(8) Uani 1 1 d . . .
C20 C 0.1509(2) 0.0348(5) -0.06775(16) 0.0307(9) Uani 1 1 d . . .
H20A H 0.1752 0.0674 -0.0934 0.037 Uiso 1 1 calc R . .
C21 C 0.1069(2) -0.0854(6) -0.07731(18) 0.0386(10) Uani 1 1 d . . .
H21A H 0.1017 -0.1388 -0.1095 0.046 Uiso 1 1 calc R . .
C22 C 0.0689(2) -0.1326(6) -0.0405(2) 0.0410(11) Uani 1 1 d . . .
H22A H 0.0383 -0.2167 -0.0481 0.049 Uiso 1 1 calc R . .
C23 C 0.0760(2) -0.0581(6) 0.00582(18) 0.0362(10) Uani 1 1 d . . .
H23A H 0.0498 -0.0895 0.0304 0.043 Uiso 1 1 calc R . .
C24 C 0.12183(19) 0.0654(5) 0.01755(16) 0.0291(9) Uani 1 1 d . . .
C25 C 0.1334(2) 0.1456(6) 0.06529(17) 0.0350(10) Uani 1 1 d . . .
H25A H 0.1082 0.1207 0.0911 0.042 Uiso 1 1 calc R . .
C26 C 0.1803(2) 0.2577(6) 0.07425(16) 0.0354(10) Uani 1 1 d . . .
H26A H 0.1884 0.3108 0.1063 0.042 Uiso 1 1 calc R . .
C27 C 0.4178(2) 0.6614(7) 0.05153(18) 0.0420(11) Uani 1 1 d . . .
B101 B 0.0000 -0.0261(8) 0.2500 0.0208(12) Uani 1 2 d S . .
F101 F -0.04477(10) -0.0912(3) 0.35510(8) 0.0283(5) Uani 1 1 d . . .
F102 F 0.00497(12) -0.3064(3) 0.42320(9) 0.0339(6) Uani 1 1 d . . .
F103 F 0.10250(12) -0.5028(3) 0.40535(10) 0.0391(6) Uani 1 1 d . . .
F104 F 0.14912(12) -0.4751(3) 0.31527(10) 0.0383(6) Uani 1 1 d . . .
F105 F 0.09994(10) -0.2597(3) 0.24499(8) 0.0283(5) Uani 1 1 d . . .
F106 F 0.01734(10) 0.2118(3) 0.33170(8) 0.0274(5) Uani 1 1 d . . .
F107 F -0.06198(11) 0.4353(3) 0.36169(9) 0.0314(5) Uani 1 1 d . . .
F108 F -0.17709(11) 0.4622(3) 0.31250(9) 0.0332(6) Uani 1 1 d . . .
F109 F -0.21199(10) 0.2527(3) 0.23273(9) 0.0314(5) Uani 1 1 d . . .
F110 F -0.13467(10) 0.0345(3) 0.20087(8) 0.0282(5) Uani 1 1 d . . .
C101 C 0.02633(16) -0.1573(5) 0.29647(14) 0.0208(7) Uani 1 1 d . . .
C102 C 0.00419(17) -0.1806(5) 0.34251(14) 0.0224(8) Uani 1 1 d . . .
C103 C 0.02895(19) -0.2929(5) 0.37902(14) 0.0258(8) Uani 1 1 d . . .
C104 C 0.0775(2) -0.3931(5) 0.37029(15) 0.0279(8) Uani 1 1 d . . .
C105 C 0.10076(19) -0.3793(5) 0.32449(16) 0.0280(8) Uani 1 1 d . . .
C106 C 0.07469(17) -0.2661(5) 0.28920(14) 0.0227(8) Uani 1 1 d . . .
C107 C -0.05383(17) 0.1035(5) 0.26581(14) 0.0205(7) Uani 1 1 d . . .
C108 C -0.03964(17) 0.2163(5) 0.30544(14) 0.0216(7) Uani 1 1 d . . .
C109 C -0.07936(17) 0.3346(5) 0.32204(14) 0.0223(7) Uani 1 1 d . . .
C110 C -0.13782(18) 0.3469(5) 0.29717(15) 0.0258(8) Uani 1 1 d . . .
C111 C -0.15479(17) 0.2424(5) 0.25744(14) 0.0233(8) Uani 1 1 d . . .
C112 C -0.11327(17) 0.1260(5) 0.24221(13) 0.0225(8) Uani 1 1 d . . .
B201 B 0.5000 0.8406(8) 0.2500 0.0284(13) Uani 1 2 d S . .
F201 F 0.45093(11) 0.8900(3) 0.13700(9) 0.0315(5) Uani 1 1 d . . .
F202 F 0.49538(13) 1.1015(4) 0.07447(10) 0.0420(6) Uani 1 1 d . . .
F203 F 0.59002(15) 1.3124(4) 0.10614(11) 0.0522(8) Uani 1 1 d . . .
F204 F 0.64110(14) 1.2996(4) 0.20475(12) 0.0545(8) Uani 1 1 d . . .
F205 F 0.59777(12) 1.0852(4) 0.26936(10) 0.0407(6) Uani 1 1 d . . .
F206 F 0.36669(12) 0.7945(4) 0.27611(11) 0.0495(8) Uani 1 1 d . . .
F207 F 0.28803(13) 0.5683(4) 0.23901(12) 0.0591(9) Uani 1 1 d . . .
F208 F 0.31767(16) 0.3434(4) 0.16756(13) 0.0664(11) Uani 1 1 d . . .
F209 F 0.43043(16) 0.3617(4) 0.13408(13) 0.0610(9) Uani 1 1 d . . .
F210 F 0.51264(12) 0.5922(3) 0.17206(11) 0.0427(7) Uani 1 1 d . . .
C201 C 0.52324(17) 0.9701(5) 0.20680(16) 0.0268(8) Uani 1 1 d . . .
C202 C 0.49964(18) 0.9848(5) 0.15691(16) 0.0278(8) Uani 1 1 d . . .
C203 C 0.5212(2) 1.0953(5) 0.12268(16) 0.0313(9) Uani 1 1 d . . .
C204 C 0.5687(2) 1.2029(6) 0.13899(19) 0.0383(11) Uani 1 1 d . . .
C205 C 0.5936(2) 1.1990(6) 0.18850(18) 0.0380(11) Uani 1 1 d . . .
C206 C 0.57037(19) 1.0862(6) 0.22074(16) 0.0324(9) Uani 1 1 d . . .
C207 C 0.4450(2) 0.7092(5) 0.22607(17) 0.0320(9) Uani 1 1 d . . .
C208 C 0.3860(2) 0.6926(6) 0.24048(18) 0.0380(11) Uani 1 1 d . . .
C209 C 0.3435(2) 0.5745(7) 0.22135(19) 0.0439(12) Uani 1 1 d . . .
C210 C 0.3582(2) 0.4629(7) 0.1860(2) 0.0489(14) Uani 1 1 d . . .
C211 C 0.4157(3) 0.4696(6) 0.1696(2) 0.0448(13) Uani 1 1 d . . .
C212 C 0.4567(2) 0.5914(5) 0.18994(18) 0.0361(10) 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'
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'
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
12.00 1.00 33.00 0.0372
-2.00 0.00 -37.00 0.0563
-30.00 0.00 11.00 0.0773
1.00 -11.00 -12.00 0.0857
-1.00 11.00 -12.00 0.0710
4.00 -4.00 -35.00 0.0847
23.00 -7.00 -14.00 0.1259
26.00 0.00 17.00 0.0837
-12.00 -1.00 -33.00 0.0678
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
C27 Cu1 N3 115.47(19) . . ?
C27 Cu1 N1 129.27(18) . . ?
N3 Cu1 N1 111.03(14) . . ?
C27 Cu1 N2 123.71(19) . . ?
N3 Cu1 N2 79.75(14) . . ?
N1 Cu1 N2 82.99(13) . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Cu1 127.9(3) . . ?
C5 N1 Cu1 112.6(3) . . ?
C7 N2 C6 111.0(3) . . ?
C7 N2 C17 114.2(3) . . ?
C6 N2 C17 111.6(3) . . ?
C7 N2 Cu1 106.6(2) . . ?
C6 N2 Cu1 103.7(2) . . ?
C17 N2 Cu1 109.1(2) . . ?
C8 N3 C16 119.5(4) . . ?
C8 N3 Cu1 115.4(3) . . ?
C16 N3 Cu1 124.7(3) . . ?
C18 N4 C19 118.3(3) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C5 111.3(3) . . ?
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 110.2(3) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 122.9(4) . . ?
N3 C8 C7 117.0(4) . . ?
C9 C8 C7 120.1(4) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 124.4(5) . . ?
C10 C11 C16 118.6(4) . . ?
C12 C11 C16 116.9(5) . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
N3 C16 C15 118.9(5) . . ?
N3 C16 C11 120.3(5) . . ?
C15 C16 C11 120.8(4) . . ?
N2 C17 C18 115.4(3) . . ?
N2 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N4 C18 C26 123.0(4) . . ?
N4 C18 C17 116.8(4) . . ?
C26 C18 C17 120.3(4) . . ?
N4 C19 C20 118.4(4) . . ?
N4 C19 C24 122.7(4) . . ?
C20 C19 C24 118.9(4) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 123.9(4) . . ?
C23 C24 C19 119.3(4) . . ?
C25 C24 C19 116.8(4) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C18 119.0(4) . . ?
C25 C26 H26A 120.5 . . ?
C18 C26 H26A 120.5 . . ?
O1 C27 Cu1 174.4(4) . . ?
C107 B101 C107 103.5(4) . 2 ?
C107 B101 C101 113.08(17) . . ?
C107 B101 C101 112.14(18) 2 . ?
C107 B101 C101 112.14(18) . 2 ?
C107 B101 C101 113.07(17) 2 2 ?
C101 B101 C101 103.2(4) . 2 ?
C102 C101 C106 113.0(3) . . ?
C102 C101 B101 128.0(3) . . ?
C106 C101 B101 118.9(3) . . ?
F101 C102 C103 114.7(3) . . ?
F101 C102 C101 121.2(3) . . ?
C103 C102 C101 124.2(3) . . ?
F102 C103 C104 119.4(3) . . ?
F102 C103 C102 120.4(4) . . ?
C104 C103 C102 120.2(4) . . ?
F103 C104 C103 121.2(4) . . ?
F103 C104 C105 120.2(4) . . ?
C103 C104 C105 118.6(4) . . ?
F104 C105 C106 121.0(4) . . ?
F104 C105 C104 119.7(4) . . ?
C106 C105 C104 119.4(4) . . ?
F105 C106 C105 116.1(3) . . ?
F105 C106 C101 119.3(3) . . ?
C105 C106 C101 124.7(3) . . ?
C108 C107 C112 112.3(3) . . ?
C108 C107 B101 119.1(3) . . ?
C112 C107 B101 128.5(3) . . ?
F106 C108 C109 115.3(3) . . ?
F106 C108 C107 119.2(3) . . ?
C109 C108 C107 125.5(3) . . ?
F107 C109 C110 120.2(3) . . ?
F107 C109 C108 121.2(3) . . ?
C110 C109 C108 118.6(3) . . ?
F108 C110 C111 121.2(4) . . ?
F108 C110 C109 119.6(4) . . ?
C111 C110 C109 119.3(3) . . ?
F109 C111 C110 120.0(3) . . ?
F109 C111 C112 120.1(3) . . ?
C110 C111 C112 119.9(3) . . ?
F110 C112 C111 114.4(3) . . ?
F110 C112 C107 121.3(3) . . ?
C111 C112 C107 124.3(3) . . ?
C207 B201 C207 102.8(5) . 2_655 ?
C207 B201 C201 112.6(2) . . ?
C207 B201 C201 112.5(2) 2_655 . ?
C207 B201 C201 112.5(2) . 2_655 ?
C207 B201 C201 112.6(2) 2_655 2_655 ?
C201 B201 C201 104.1(4) . 2_655 ?
C202 C201 C206 112.8(4) . . ?
C202 C201 B201 127.6(3) . . ?
C206 C201 B201 119.6(3) . . ?
F201 C202 C201 121.5(4) . . ?
F201 C202 C203 113.6(4) . . ?
C201 C202 C203 124.8(4) . . ?
F202 C203 C204 120.1(4) . . ?
F202 C203 C202 121.0(4) . . ?
C204 C203 C202 118.9(4) . . ?
F203 C204 C205 120.7(4) . . ?
F203 C204 C203 119.7(4) . . ?
C205 C204 C203 119.6(4) . . ?
F204 C205 C204 120.5(4) . . ?
F204 C205 C206 120.7(4) . . ?
C204 C205 C206 118.8(4) . . ?
F205 C206 C205 116.3(4) . . ?
F205 C206 C201 118.7(4) . . ?
C205 C206 C201 124.9(4) . . ?
C212 C207 C208 112.3(4) . . ?
C212 C207 B201 120.2(4) . . ?
C208 C207 B201 127.4(4) . . ?
F206 C208 C209 114.3(4) . . ?
F206 C208 C207 120.8(4) . . ?
C209 C208 C207 124.8(5) . . ?
F207 C209 C210 120.8(4) . . ?
F207 C209 C208 119.6(5) . . ?
C210 C209 C208 119.6(5) . . ?
F208 C210 C209 120.6(5) . . ?
F208 C210 C211 119.8(6) . . ?
C209 C210 C211 119.6(4) . . ?
F209 C211 C210 120.1(5) . . ?
F209 C211 C212 121.4(5) . . ?
C210 C211 C212 118.5(5) . . ?
F210 C212 C207 119.0(4) . . ?
F210 C212 C211 115.8(4) . . ?
C207 C212 C211 125.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C27 1.806(5) . ?
Cu1 N3 2.036(4) . ?
Cu1 N1 2.040(3) . ?
Cu1 N2 2.140(4) . ?
O1 C27 1.119(6) . ?
N1 C1 1.346(5) . ?
N1 C5 1.347(5) . ?
N2 C7 1.473(5) . ?
N2 C6 1.482(5) . ?
N2 C17 1.488(5) . ?
N3 C8 1.319(6) . ?
N3 C16 1.376(6) . ?
N4 C18 1.324(5) . ?
N4 C19 1.363(5) . ?
C1 C2 1.389(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.385(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.505(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.418(7) . ?
C9 C10 1.362(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.406(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.419(8) . ?
C11 C16 1.421(7) . ?
C12 C13 1.360(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.367(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.408(7) . ?
C15 H15A 0.9500 . ?
C17 C18 1.509(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C26 1.422(6) . ?
C19 C20 1.413(6) . ?
C19 C24 1.422(6) . ?
C20 C21 1.354(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.407(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.360(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.409(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.418(6) . ?
C25 C26 1.356(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
B101 C107 1.652(5) . ?
B101 C107 1.652(5) 2 ?
B101 C101 1.666(5) . ?
B101 C101 1.666(5) 2 ?
F101 C102 1.358(4) . ?
F102 C103 1.347(4) . ?
F103 C104 1.344(4) . ?
F104 C105 1.347(4) . ?
F105 C106 1.359(4) . ?
F106 C108 1.361(4) . ?
F107 C109 1.342(4) . ?
F108 C110 1.347(4) . ?
F109 C111 1.351(4) . ?
F110 C112 1.356(4) . ?
C101 C102 1.382(5) . ?
C101 C106 1.395(5) . ?
C102 C103 1.381(5) . ?
C103 C104 1.366(6) . ?
C104 C105 1.380(6) . ?
C105 C106 1.373(6) . ?
C107 C108 1.389(5) . ?
C107 C112 1.392(5) . ?
C108 C109 1.383(5) . ?
C109 C110 1.378(5) . ?
C110 C111 1.360(6) . ?
C111 C112 1.386(5) . ?
B201 C207 1.661(6) . ?
B201 C207 1.662(6) 2_655 ?
B201 C201 1.662(6) . ?
B201 C201 1.662(6) 2_655 ?
F201 C202 1.361(5) . ?
F202 C203 1.345(5) . ?
F203 C204 1.351(5) . ?
F204 C205 1.342(5) . ?
F205 C206 1.365(5) . ?
F206 C208 1.348(6) . ?
F207 C209 1.353(6) . ?
F208 C210 1.349(5) . ?
F209 C211 1.338(6) . ?
F210 C212 1.365(6) . ?
C201 C202 1.376(6) . ?
C201 C206 1.398(6) . ?
C202 C203 1.383(6) . ?
C203 C204 1.375(6) . ?
C204 C205 1.370(7) . ?
C205 C206 1.374(6) . ?
C207 C212 1.383(7) . ?
C207 C208 1.397(6) . ?
C208 C209 1.375(7) . ?
C209 C210 1.355(8) . ?
C210 C211 1.383(8) . ?
C211 C212 1.384(6) . ?
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
C27 Cu1 N1 C1 35.5(5) . . . . ?
N3 Cu1 N1 C1 -120.0(4) . . . . ?
N2 Cu1 N1 C1 163.9(4) . . . . ?
C27 Cu1 N1 C5 -135.0(3) . . . . ?
N3 Cu1 N1 C5 69.5(3) . . . . ?
N2 Cu1 N1 C5 -6.6(3) . . . . ?
C27 Cu1 N2 C7 -85.2(3) . . . . ?
N3 Cu1 N2 C7 28.7(3) . . . . ?
N1 Cu1 N2 C7 141.6(3) . . . . ?
C27 Cu1 N2 C6 157.6(3) . . . . ?
N3 Cu1 N2 C6 -88.6(3) . . . . ?
N1 Cu1 N2 C6 24.4(2) . . . . ?
C27 Cu1 N2 C17 38.6(3) . . . . ?
N3 Cu1 N2 C17 152.5(3) . . . . ?
N1 Cu1 N2 C17 -94.6(3) . . . . ?
C27 Cu1 N3 C8 103.7(3) . . . . ?
N1 Cu1 N3 C8 -97.2(3) . . . . ?
N2 Cu1 N3 C8 -18.8(3) . . . . ?
C27 Cu1 N3 C16 -69.0(4) . . . . ?
N1 Cu1 N3 C16 90.1(3) . . . . ?
N2 Cu1 N3 C16 168.5(4) . . . . ?
C5 N1 C1 C2 1.3(6) . . . . ?
Cu1 N1 C1 C2 -168.7(3) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C1 N1 C5 C4 -2.6(6) . . . . ?
Cu1 N1 C5 C4 168.9(3) . . . . ?
C1 N1 C5 C6 174.6(4) . . . . ?
Cu1 N1 C5 C6 -13.9(4) . . . . ?
C3 C4 C5 N1 2.0(6) . . . . ?
C3 C4 C5 C6 -175.0(4) . . . . ?
C7 N2 C6 C5 -151.7(3) . . . . ?
C17 N2 C6 C5 79.7(4) . . . . ?
Cu1 N2 C6 C5 -37.6(4) . . . . ?
N1 C5 C6 N2 36.8(5) . . . . ?
C4 C5 C6 N2 -146.0(4) . . . . ?
C6 N2 C7 C8 78.5(4) . . . . ?
C17 N2 C7 C8 -154.3(4) . . . . ?
Cu1 N2 C7 C8 -33.8(4) . . . . ?
C16 N3 C8 C9 -0.7(6) . . . . ?
Cu1 N3 C8 C9 -173.8(3) . . . . ?
C16 N3 C8 C7 177.4(4) . . . . ?
Cu1 N3 C8 C7 4.3(5) . . . . ?
N2 C7 C8 N3 21.3(5) . . . . ?
N2 C7 C8 C9 -160.6(4) . . . . ?
N3 C8 C9 C10 -0.9(7) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C9 C10 C11 C12 178.5(5) . . . . ?
C9 C10 C11 C16 0.0(7) . . . . ?
C10 C11 C12 C13 -176.5(5) . . . . ?
C16 C11 C12 C13 2.0(8) . . . . ?
C11 C12 C13 C14 -0.9(9) . . . . ?
C12 C13 C14 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 2.7(8) . . . . ?
C8 N3 C16 C15 -177.5(4) . . . . ?
Cu1 N3 C16 C15 -5.1(6) . . . . ?
C8 N3 C16 C11 2.0(6) . . . . ?
Cu1 N3 C16 C11 174.4(3) . . . . ?
C14 C15 C16 N3 177.9(4) . . . . ?
C14 C15 C16 C11 -1.6(7) . . . . ?
C10 C11 C16 N3 -1.7(7) . . . . ?
C12 C11 C16 N3 179.7(4) . . . . ?
C10 C11 C16 C15 177.8(4) . . . . ?
C12 C11 C16 C15 -0.8(7) . . . . ?
C7 N2 C17 C18 -65.6(5) . . . . ?
C6 N2 C17 C18 61.3(4) . . . . ?
Cu1 N2 C17 C18 175.2(3) . . . . ?
C19 N4 C18 C26 -0.9(6) . . . . ?
C19 N4 C18 C17 178.2(4) . . . . ?
N2 C17 C18 N4 71.8(5) . . . . ?
N2 C17 C18 C26 -109.1(4) . . . . ?
C18 N4 C19 C20 -178.5(4) . . . . ?
C18 N4 C19 C24 -0.1(6) . . . . ?
N4 C19 C20 C21 176.2(4) . . . . ?
C24 C19 C20 C21 -2.2(6) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C25 -178.2(4) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
N4 C19 C24 C23 -177.3(4) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
N4 C19 C24 C25 1.3(6) . . . . ?
C20 C19 C24 C25 179.7(4) . . . . ?
C23 C24 C25 C26 177.0(4) . . . . ?
C19 C24 C25 C26 -1.6(6) . . . . ?
C24 C25 C26 C18 0.6(7) . . . . ?
N4 C18 C26 C25 0.7(7) . . . . ?
C17 C18 C26 C25 -178.4(4) . . . . ?
N3 Cu1 C27 O1 -23(5) . . . . ?
N1 Cu1 C27 O1 -178(5) . . . . ?
N2 Cu1 C27 O1 71(5) . . . . ?
C107 B101 C101 C102 7.6(5) . . . . ?
C107 B101 C101 C102 124.2(4) 2 . . . ?
C101 B101 C101 C102 -113.8(4) 2 . . . ?
C107 B101 C101 C106 -176.0(3) . . . . ?
C107 B101 C101 C106 -59.4(5) 2 . . . ?
C101 B101 C101 C106 62.6(3) 2 . . . ?
C106 C101 C102 F101 -176.9(3) . . . . ?
B101 C101 C102 F101 -0.3(6) . . . . ?
C106 C101 C102 C103 3.3(6) . . . . ?
B101 C101 C102 C103 179.9(4) . . . . ?
F101 C102 C103 F102 -0.6(5) . . . . ?
C101 C102 C103 F102 179.2(4) . . . . ?
F101 C102 C103 C104 178.5(4) . . . . ?
C101 C102 C103 C104 -1.8(6) . . . . ?
F102 C103 C104 F103 -1.2(6) . . . . ?
C102 C103 C104 F103 179.7(4) . . . . ?
F102 C103 C104 C105 179.0(4) . . . . ?
C102 C103 C104 C105 -0.1(6) . . . . ?
F103 C104 C105 F104 -0.6(6) . . . . ?
C103 C104 C105 F104 179.1(4) . . . . ?
F103 C104 C105 C106 -179.8(4) . . . . ?
C103 C104 C105 C106 0.0(6) . . . . ?
F104 C105 C106 F105 1.0(6) . . . . ?
C104 C105 C106 F105 -179.9(4) . . . . ?
F104 C105 C106 C101 -177.2(4) . . . . ?
C104 C105 C106 C101 2.0(6) . . . . ?
C102 C101 C106 F105 178.5(3) . . . . ?
B101 C101 C106 F105 1.5(5) . . . . ?
C102 C101 C106 C105 -3.4(6) . . . . ?
B101 C101 C106 C105 179.6(4) . . . . ?
C107 B101 C107 C108 -60.3(3) 2 . . . ?
C101 B101 C107 C108 61.3(4) . . . . ?
C101 B101 C107 C108 177.5(3) 2 . . . ?
C107 B101 C107 C112 114.8(4) 2 . . . ?
C101 B101 C107 C112 -123.6(4) . . . . ?
C101 B101 C107 C112 -7.4(5) 2 . . . ?
C112 C107 C108 F106 -178.9(3) . . . . ?
B101 C107 C108 F106 -3.0(5) . . . . ?
C112 C107 C108 C109 2.4(5) . . . . ?
B101 C107 C108 C109 178.3(3) . . . . ?
F106 C108 C109 F107 -0.6(5) . . . . ?
C107 C108 C109 F107 178.1(3) . . . . ?
F106 C108 C109 C110 179.8(3) . . . . ?
C107 C108 C109 C110 -1.5(6) . . . . ?
F107 C109 C110 F108 0.9(6) . . . . ?
C108 C109 C110 F108 -179.5(3) . . . . ?
F107 C109 C110 C111 -179.2(3) . . . . ?
C108 C109 C110 C111 0.4(6) . . . . ?
F108 C110 C111 F109 -0.2(6) . . . . ?
C109 C110 C111 F109 179.9(3) . . . . ?
F108 C110 C111 C112 179.4(3) . . . . ?
C109 C110 C111 C112 -0.4(6) . . . . ?
F109 C111 C112 F110 2.5(5) . . . . ?
C110 C111 C112 F110 -177.2(3) . . . . ?
F109 C111 C112 C107 -178.7(3) . . . . ?
C110 C111 C112 C107 1.6(6) . . . . ?
C108 C107 C112 F110 176.3(3) . . . . ?
B101 C107 C112 F110 0.9(6) . . . . ?
C108 C107 C112 C111 -2.5(5) . . . . ?
B101 C107 C112 C111 -177.9(4) . . . . ?
C207 B201 C201 C202 4.4(6) . . . . ?
C207 B201 C201 C202 120.1(4) 2_655 . . . ?
C201 B201 C201 C202 -117.7(4) 2_655 . . . ?
C207 B201 C201 C206 -178.6(4) . . . . ?
C207 B201 C201 C206 -63.0(5) 2_655 . . . ?
C201 B201 C201 C206 59.2(3) 2_655 . . . ?
C206 C201 C202 F201 -175.9(3) . . . . ?
B201 C201 C202 F201 1.2(6) . . . . ?
C206 C201 C202 C203 3.0(6) . . . . ?
B201 C201 C202 C203 -179.8(4) . . . . ?
F201 C202 C203 F202 -0.9(6) . . . . ?
C201 C202 C203 F202 -180.0(4) . . . . ?
F201 C202 C203 C204 177.3(4) . . . . ?
C201 C202 C203 C204 -1.8(7) . . . . ?
F202 C203 C204 F203 -1.3(6) . . . . ?
C202 C203 C204 F203 -179.5(4) . . . . ?
F202 C203 C204 C205 178.2(4) . . . . ?
C202 C203 C204 C205 -0.1(7) . . . . ?
F203 C204 C205 F204 -2.5(7) . . . . ?
C203 C204 C205 F204 178.0(4) . . . . ?
F203 C204 C205 C206 179.7(4) . . . . ?
C203 C204 C205 C206 0.3(7) . . . . ?
F204 C205 C206 F205 0.9(6) . . . . ?
C204 C205 C206 F205 178.6(4) . . . . ?
F204 C205 C206 C201 -176.5(4) . . . . ?
C204 C205 C206 C201 1.3(7) . . . . ?
C202 C201 C206 F205 179.9(4) . . . . ?
B201 C201 C206 F205 2.5(6) . . . . ?
C202 C201 C206 C205 -2.8(6) . . . . ?
B201 C201 C206 C205 179.8(4) . . . . ?
C207 B201 C207 C212 -58.0(3) 2_655 . . . ?
C201 B201 C207 C212 63.4(5) . . . . ?
C201 B201 C207 C212 -179.3(4) 2_655 . . . ?
C207 B201 C207 C208 117.4(5) 2_655 . . . ?
C201 B201 C207 C208 -121.3(4) . . . . ?
C201 B201 C207 C208 -4.0(6) 2_655 . . . ?
C212 C207 C208 F206 178.7(4) . . . . ?
B201 C207 C208 F206 3.0(7) . . . . ?
C212 C207 C208 C209 -0.3(6) . . . . ?
B201 C207 C208 C209 -175.9(4) . . . . ?
F206 C208 C209 F207 -0.4(6) . . . . ?
C207 C208 C209 F207 178.6(4) . . . . ?
F206 C208 C209 C210 -178.7(4) . . . . ?
C207 C208 C209 C210 0.4(7) . . . . ?
F207 C209 C210 F208 0.2(7) . . . . ?
C208 C209 C210 F208 178.5(4) . . . . ?
F207 C209 C210 C211 -178.4(4) . . . . ?
C208 C209 C210 C211 -0.2(7) . . . . ?
F208 C210 C211 F209 2.4(7) . . . . ?
C209 C210 C211 F209 -178.9(4) . . . . ?
F208 C210 C211 C212 -178.7(4) . . . . ?
C209 C210 C211 C212 0.0(7) . . . . ?
C208 C207 C212 F210 179.9(4) . . . . ?
B201 C207 C212 F210 -4.1(6) . . . . ?
C208 C207 C212 C211 0.1(6) . . . . ?
B201 C207 C212 C211 176.1(4) . . . . ?
F209 C211 C212 F210 -0.9(6) . . . . ?
C210 C211 C212 F210 -179.7(4) . . . . ?
F209 C211 C212 C207 179.0(4) . . . . ?
C210 C211 C212 C207 0.1(7) . . . . ?
#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 phi 0.00 320.00 1.00 45.00 -29.00 30.00 -19.00 - 0.00 0.00 320
2 omega -38.65 69.35 1.00 45.00 - 30.00 -89.00 10.00 0.00 0.00 108
3 omega -93.00 14.00 1.00 45.00 - -20.00 -79.00 190.00 0.00 0.00 107
4 omega -103.00 4.00 1.00 45.00 - -30.00 -79.00 30.00 0.00 0.00 107
5 omega 41.00 111.00 1.00 45.00 - 30.00 -159.00 280.00 0.00 0.00 70
#END Loops that were not found in dictionaries
