#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332109
loop_
_publ_author_name
'Hatcher, Lanying Q.'
'Vance, Michael A.'
'Narducci Sarjeant, Amy A.'
'Solomon, Edward I.'
'Karlin, Kenneth D.'
_publ_section_title
;
 Copper−Dioxygen Adducts and the Side-on Peroxo
 Dicopper(II)/Bis(μ-oxo) Dicopper(III) Equilibrium:  Significant
 Ligand Electronic Effects
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3004
_journal_page_last               3013
_journal_paper_doi               10.1021/ic052185m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C30 H58 Cu2 N8 O2, 2(C24 B F20) '
_chemical_formula_sum            'C78 H58 B2 Cu2 F40 N8 O2'
_chemical_formula_weight         2048.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Jan 13 14:04:38 2004'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.412(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.8223(18)
_cell_length_b                   13.0262(16)
_cell_length_c                   22.0721(10)
_cell_measurement_reflns_used    9107
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1.85
_cell_volume                     8855.0(13)
_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_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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      0.0310085815
_diffrn_orient_matrix_UB_12      0.0005380012
_diffrn_orient_matrix_UB_13      -0.0025359379
_diffrn_orient_matrix_UB_21      0.0119362199
_diffrn_orient_matrix_UB_22      -0.0015901420
_diffrn_orient_matrix_UB_23      0.0228793638
_diffrn_orient_matrix_UB_31      -0.0000423003
_diffrn_orient_matrix_UB_32      -0.0544258775
_diffrn_orient_matrix_UB_33      -0.0007095609
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28964
_diffrn_reflns_resolution_max    0.80
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.06
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.61378
_exptl_absorpt_correction_T_max  0.97610
_exptl_absorpt_correction_T_min  0.83422
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
one reference frame collected ever 50 frames
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.26585
_exptl_crystal_size_mid          0.13342
_exptl_crystal_size_min          0.02154
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0580
_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)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                5127
_reflns_number_total             8856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052185msup1.cif
_cod_data_source_block           x0025
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4332109
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_cell_measurement_resolution_max 0.83
_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        'Jean Quant'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             quant@jhu.edu
_jhu_identifying_number          x0025
_jhu_xray_labbook                25-26
_jhu_crystalization_labbook      II-247
_jhu_crystalization_solvent      'Pentane, Ether, Tetrahydrofuran'
_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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.251442(16) 0.30557(4) 0.43907(2) 0.02852(16) Uani 1 1 d .
O1 O 0.21249(11) 0.2291(3) 0.46807(14) 0.0328(8) Uani 1 1 d .
H1O H 0.1877(17) 0.243(4) 0.452(3) 0.040(15) Uiso 1 1 d .
N1 N 0.20378(11) 0.3415(3) 0.35076(16) 0.0293(8) Uani 1 1 d .
N2 N 0.29266(11) 0.4202(3) 0.43852(16) 0.0291(8) Uani 1 1 d .
N3 N 0.28158(12) 0.1826(3) 0.39127(17) 0.0337(9) Uani 1 1 d .
N4 N 0.09956(12) 0.3810(3) 0.16488(17) 0.0359(9) Uani 1 1 d .
C1 C 0.17375(14) 0.2676(3) 0.3218(2) 0.0290(10) Uani 1 1 d .
H1A H 0.1767 0.2053 0.3457 0.035 Uiso 1 1 calc R
C2 C 0.13965(14) 0.2752(3) 0.2613(2) 0.0294(10) Uani 1 1 d .
H2A H 0.1201 0.2193 0.2442 0.035 Uiso 1 1 calc R
C3 C 0.13342(14) 0.3668(3) 0.2240(2) 0.0289(10) Uani 1 1 d .
C4 C 0.16511(14) 0.4436(4) 0.2532(2) 0.0332(11) Uani 1 1 d .
H4A H 0.1632 0.5062 0.2301 0.040 Uiso 1 1 calc R
C5 C 0.19877(14) 0.4292(3) 0.3146(2) 0.0291(10) Uani 1 1 d .
C6 C 0.23206(14) 0.5112(4) 0.3440(2) 0.0330(10) Uani 1 1 d .
H6A H 0.2265 0.5465 0.3794 0.040 Uiso 1 1 calc R
H6B H 0.2286 0.5624 0.3090 0.040 Uiso 1 1 calc R
C7 C 0.27884(15) 0.4727(4) 0.3734(2) 0.0345(11) Uani 1 1 d .
H7A H 0.2825 0.4247 0.3414 0.041 Uiso 1 1 calc R
H7B H 0.2983 0.5319 0.3787 0.041 Uiso 1 1 calc R
C8 C 0.29204(14) 0.4959(4) 0.4888(2) 0.0331(10) Uani 1 1 d .
H8A H 0.3096 0.5558 0.4889 0.050 Uiso 1 1 calc R
H8B H 0.3040 0.4640 0.5330 0.050 Uiso 1 1 calc R
H8C H 0.2621 0.5175 0.4776 0.050 Uiso 1 1 calc R
C9 C 0.33828(14) 0.3860(4) 0.4605(2) 0.0347(11) Uani 1 1 d .
H9A H 0.3488 0.3623 0.5071 0.042 Uiso 1 1 calc R
H9B H 0.3560 0.4462 0.4601 0.042 Uiso 1 1 calc R
C10 C 0.34656(15) 0.3017(4) 0.4202(2) 0.0377(11) Uani 1 1 d .
H10A H 0.3783 0.2964 0.4342 0.045 Uiso 1 1 calc R
H10B H 0.3337 0.3230 0.3730 0.045 Uiso 1 1 calc R
C11 C 0.32948(15) 0.1953(4) 0.4245(2) 0.0384(11) Uani 1 1 d .
H11A H 0.3429 0.1456 0.4048 0.046 Uiso 1 1 calc R
H11B H 0.3392 0.1773 0.4721 0.046 Uiso 1 1 calc R
C12 C 0.26665(16) 0.1861(4) 0.3190(2) 0.0402(11) Uani 1 1 d .
H12A H 0.2827 0.1353 0.3051 0.060 Uiso 1 1 calc R
H12B H 0.2717 0.2548 0.3055 0.060 Uiso 1 1 calc R
H12C H 0.2355 0.1704 0.2977 0.060 Uiso 1 1 calc R
C13 C 0.27040(16) 0.0814(4) 0.4097(2) 0.0396(12) Uani 1 1 d .
H13A H 0.2843 0.0274 0.3945 0.059 Uiso 1 1 calc R
H13B H 0.2388 0.0721 0.3887 0.059 Uiso 1 1 calc R
H13C H 0.2806 0.0774 0.4581 0.059 Uiso 1 1 calc R
C14 C 0.06748(14) 0.3006(4) 0.1352(2) 0.0386(11) Uani 1 1 d .
H14A H 0.0823 0.2349 0.1379 0.058 Uiso 1 1 calc R
H14B H 0.0497 0.3172 0.0884 0.058 Uiso 1 1 calc R
H14C H 0.0488 0.2953 0.1592 0.058 Uiso 1 1 calc R
C15 C 0.09402(16) 0.4781(4) 0.1300(2) 0.0450(13) Uani 1 1 d .
H15A H 0.0948 0.5344 0.1600 0.068 Uiso 1 1 calc R
H15B H 0.0660 0.4784 0.0912 0.068 Uiso 1 1 calc R
H15C H 0.1175 0.4871 0.1154 0.068 Uiso 1 1 calc R
F101 F 0.13917(8) 0.4958(2) 0.46628(12) 0.0415(7) Uani 1 1 d .
F102 F 0.11314(8) 0.3160(2) 0.40764(13) 0.0427(7) Uani 1 1 d .
F103 F 0.05482(8) 0.3047(2) 0.27818(12) 0.0415(6) Uani 1 1 d .
F104 F 0.02681(8) 0.4800(2) 0.20596(12) 0.0402(7) Uani 1 1 d .
F105 F 0.05175(8) 0.6621(2) 0.26388(11) 0.0365(6) Uani 1 1 d .
F106 F 0.10513(8) 0.92570(19) 0.41911(11) 0.0347(6) Uani 1 1 d .
F107 F 0.12871(9) 1.0714(2) 0.35608(13) 0.0456(7) Uani 1 1 d .
F108 F 0.16119(9) 1.0191(2) 0.26521(13) 0.0502(7) Uani 1 1 d .
F109 F 0.16789(8) 0.8175(2) 0.23895(12) 0.0437(7) Uani 1 1 d .
F110 F 0.14287(8) 0.6720(2) 0.29810(12) 0.0375(6) Uani 1 1 d .
F111 F 0.06682(9) 0.6011(2) 0.47857(13) 0.0475(7) Uani 1 1 d .
F112 F -0.01290(10) 0.6168(3) 0.47358(16) 0.0699(10) Uani 1 1 d .
F113 F -0.07096(10) 0.7507(3) 0.38727(18) 0.0832(12) Uani 1 1 d .
F114 F -0.04554(9) 0.8728(3) 0.30929(15) 0.0710(11) Uani 1 1 d .
F115 F 0.03331(8) 0.8590(2) 0.31318(12) 0.0471(7) Uani 1 1 d .
F116 F 0.10108(8) 0.7985(2) 0.52826(11) 0.0356(6) Uani 1 1 d .
F117 F 0.16649(8) 0.8059(2) 0.64640(11) 0.0422(7) Uani 1 1 d .
F118 F 0.24658(9) 0.7344(2) 0.66547(12) 0.0480(7) Uani 1 1 d .
F119 F 0.25893(8) 0.6545(2) 0.56054(12) 0.0442(7) Uani 1 1 d .
F120 F 0.19303(8) 0.6406(2) 0.44115(11) 0.0366(6) Uani 1 1 d .
C101 C 0.09705(13) 0.5911(4) 0.3681(2) 0.0299(10) Uani 1 1 d .
C102 C 0.11104(14) 0.4983(4) 0.4009(2) 0.0366(11) Uani 1 1 d .
C103 C 0.09834(15) 0.4028(4) 0.3723(2) 0.0362(11) Uani 1 1 d .
C104 C 0.06933(14) 0.3961(4) 0.3065(2) 0.0346(11) Uani 1 1 d .
C105 C 0.05514(14) 0.4842(4) 0.2708(2) 0.0365(11) Uani 1 1 d .
C106 C 0.06852(13) 0.5787(4) 0.3015(2) 0.0315(10) Uani 1 1 d .
C107 C 0.12043(12) 0.7905(3) 0.36031(18) 0.0258(9) Uani 1 1 d .
C108 C 0.12017(13) 0.8943(4) 0.37304(19) 0.0309(10) Uani 1 1 d .
C109 C 0.13238(14) 0.9724(3) 0.3423(2) 0.0311(10) Uani 1 1 d .
C110 C 0.14857(14) 0.9452(4) 0.2963(2) 0.0343(11) Uani 1 1 d .
C111 C 0.15155(14) 0.8443(4) 0.2832(2) 0.0346(11) Uani 1 1 d .
C112 C 0.13792(13) 0.7707(4) 0.31439(19) 0.0288(10) Uani 1 1 d .
C113 C 0.05510(14) 0.7305(4) 0.3968(2) 0.0327(10) Uani 1 1 d .
C114 C 0.03988(15) 0.6701(4) 0.4355(2) 0.0437(13) Uani 1 1 d .
C115 C -0.00118(17) 0.6767(5) 0.4337(3) 0.0497(15) Uani 1 1 d .
C116 C -0.02996(17) 0.7439(5) 0.3913(3) 0.0581(17) Uani 1 1 d .
C117 C -0.01742(15) 0.8058(5) 0.3512(2) 0.0503(15) Uani 1 1 d .
C118 C 0.02428(14) 0.7984(4) 0.3549(2) 0.0414(12) Uani 1 1 d .
C119 C 0.14269(13) 0.7138(3) 0.4780(2) 0.0287(10) Uani 1 1 d .
C120 C 0.13854(14) 0.7570(4) 0.5327(2) 0.0318(10) Uani 1 1 d .
C121 C 0.17314(15) 0.7636(4) 0.5951(2) 0.0325(10) Uani 1 1 d .
C122 C 0.21318(15) 0.7286(4) 0.6054(2) 0.0352(11) Uani 1 1 d .
C123 C 0.21962(14) 0.6885(4) 0.5521(2) 0.0321(10) Uani 1 1 d .
C124 C 0.18452(14) 0.6830(3) 0.4910(2) 0.0317(10) Uani 1 1 d .
B101 B 0.10388(15) 0.7067(4) 0.4011(2) 0.0304(11) 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
44.00 1.00 -1.00 0.0215
4.00 -18.00 -5.00 0.2648
21.00 14.00 -18.00 0.2170
-7.00 18.00 5.00 0.2659
-31.00 0.00 30.00 0.0308
33.00 0.00 -29.00 0.0385
-44.00 -1.00 1.00 0.0215
28.00 -14.00 -3.00 0.2074
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
O1 Cu1 O1 75.67(15) 7_556
O1 Cu1 N1 167.22(14) 7_556
O1 Cu1 N1 93.29(14) .
O1 Cu1 N2 92.49(13) 7_556
O1 Cu1 N2 157.69(13) .
N1 Cu1 N2 95.73(14) .
O1 Cu1 N3 96.53(13) 7_556
O1 Cu1 N3 105.85(14) .
N1 Cu1 N3 92.63(13) .
N2 Cu1 N3 94.09(13) .
Cu1 O1 Cu1 104.33(15) 7_556
Cu1 O1 H1O 128(4) 7_556
Cu1 O1 H1O 118(4) .
C1 N1 C5 115.6(3) .
C1 N1 Cu1 116.0(3) .
C5 N1 Cu1 128.3(3) .
C7 N2 C9 108.9(3) .
C7 N2 C8 108.7(3) .
C9 N2 C8 106.8(3) .
C7 N2 Cu1 113.6(3) .
C9 N2 Cu1 113.5(3) .
C8 N2 Cu1 105.0(2) .
C12 N3 C13 108.4(4) .
C12 N3 C11 110.5(3) .
C13 N3 C11 108.4(3) .
C12 N3 Cu1 116.6(3) .
C13 N3 Cu1 106.0(2) .
C11 N3 Cu1 106.6(3) .
C3 N4 C15 120.3(4) .
C3 N4 C14 121.0(4) .
C15 N4 C14 118.7(4) .
N1 C1 C2 125.3(4) .
N1 C1 H1A 117.4 .
C2 C1 H1A 117.4 .
C1 C2 C3 119.7(4) .
C1 C2 H2A 120.2 .
C3 C2 H2A 120.2 .
N4 C3 C4 121.7(4) .
N4 C3 C2 122.8(4) .
C4 C3 C2 115.4(4) .
C5 C4 C3 121.0(4) .
C5 C4 H4A 119.5 .
C3 C4 H4A 119.5 .
N1 C5 C4 122.9(4) .
N1 C5 C6 117.2(4) .
C4 C5 C6 119.9(4) .
C5 C6 C7 114.4(4) .
C5 C6 H6A 108.6 .
C7 C6 H6A 108.6 .
C5 C6 H6B 108.6 .
C7 C6 H6B 108.6 .
H6A C6 H6B 107.6 .
N2 C7 C6 114.9(3) .
N2 C7 H7A 108.6 .
C6 C7 H7A 108.6 .
N2 C7 H7B 108.6 .
C6 C7 H7B 108.6 .
H7A C7 H7B 107.5 .
N2 C8 H8A 109.5 .
N2 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
N2 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
N2 C9 C10 116.6(4) .
N2 C9 H9A 108.1 .
C10 C9 H9A 108.1 .
N2 C9 H9B 108.1 .
C10 C9 H9B 108.1 .
H9A C9 H9B 107.3 .
C9 C10 C11 117.3(4) .
C9 C10 H10A 108.0 .
C11 C10 H10A 108.0 .
C9 C10 H10B 108.0 .
C11 C10 H10B 108.0 .
H10A C10 H10B 107.2 .
N3 C11 C10 115.9(4) .
N3 C11 H11A 108.3 .
C10 C11 H11A 108.3 .
N3 C11 H11B 108.3 .
C10 C11 H11B 108.3 .
H11A C11 H11B 107.4 .
N3 C12 H12A 109.5 .
N3 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
N3 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
N3 C13 H13A 109.5 .
N3 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
N3 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N4 C14 H14A 109.5 .
N4 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
N4 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
N4 C15 H15A 109.5 .
N4 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
N4 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C102 C101 C106 112.8(4) .
C102 C101 B101 127.6(4) .
C106 C101 B101 118.8(4) .
F101 C102 C103 114.4(4) .
F101 C102 C101 120.8(4) .
C103 C102 C101 124.9(4) .
F102 C103 C104 119.3(4) .
F102 C103 C102 121.3(4) .
C104 C103 C102 119.4(4) .
F103 C104 C105 120.4(4) .
F103 C104 C103 120.8(4) .
C105 C104 C103 118.8(4) .
F104 C105 C104 120.1(4) .
F104 C105 C106 119.8(4) .
C104 C105 C106 120.0(4) .
F105 C106 C105 116.6(4) .
F105 C106 C101 119.3(4) .
C105 C106 C101 124.1(4) .
C108 C107 C112 111.7(4) .
C108 C107 B101 120.2(4) .
C112 C107 B101 128.0(4) .
F106 C108 C109 115.0(4) .
F106 C108 C107 118.5(4) .
C109 C108 C107 126.5(4) .
F107 C109 C108 121.5(4) .
F107 C109 C110 121.0(4) .
C108 C109 C110 117.5(4) .
F108 C110 C111 121.1(4) .
F108 C110 C109 119.6(4) .
C111 C110 C109 119.3(4) .
F109 C111 C110 119.4(4) .
F109 C111 C112 120.4(4) .
C110 C111 C112 120.2(4) .
F110 C112 C111 115.2(4) .
F110 C112 C107 120.1(4) .
C111 C112 C107 124.7(4) .
C118 C113 C114 113.5(4) .
C118 C113 B101 128.2(4) .
C114 C113 B101 118.1(4) .
F111 C114 C115 116.1(5) .
F111 C114 C113 119.3(4) .
C115 C114 C113 124.6(5) .
F112 C115 C116 120.1(5) .
F112 C115 C114 120.7(6) .
C116 C115 C114 119.2(5) .
F113 C116 C115 120.8(6) .
F113 C116 C117 119.6(6) .
C115 C116 C117 119.6(5) .
F114 C117 C118 120.1(5) .
F114 C117 C116 120.2(5) .
C118 C117 C116 119.7(5) .
F115 C118 C117 115.8(5) .
F115 C118 C113 120.7(4) .
C117 C118 C113 123.4(5) .
C124 C119 C120 113.5(4) .
C124 C119 B101 120.3(4) .
C120 C119 B101 126.0(4) .
F116 C120 C119 122.0(4) .
F116 C120 C121 115.5(4) .
C119 C120 C121 122.5(4) .
C122 C121 F117 119.6(4) .
C122 C121 C120 121.2(4) .
F117 C121 C120 119.2(4) .
F118 C122 C121 121.5(4) .
F118 C122 C123 119.8(4) .
C121 C122 C123 118.8(4) .
F119 C123 C124 121.4(4) .
F119 C123 C122 120.2(4) .
C124 C123 C122 118.4(4) .
F120 C124 C119 119.3(4) .
F120 C124 C123 115.2(4) .
C119 C124 C123 125.5(4) .
C113 B101 C101 101.2(3) .
C113 B101 C107 113.7(4) .
C101 B101 C107 112.3(3) .
C113 B101 C119 113.5(3) .
C101 B101 C119 114.2(4) .
C107 B101 C119 102.5(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.956(3) 7_556
Cu1 O1 1.958(3) .
Cu1 N1 2.005(3) .
Cu1 N2 2.047(4) .
Cu1 N3 2.368(4) .
O1 Cu1 1.956(3) 7_556
O1 H1O 0.78(5) .
N1 C1 1.353(6) .
N1 C5 1.363(5) .
N2 C7 1.482(5) .
N2 C9 1.482(5) .
N2 C8 1.491(5) .
N3 C12 1.462(5) .
N3 C13 1.475(6) .
N3 C11 1.486(6) .
N4 C3 1.347(5) .
N4 C15 1.452(6) .
N4 C14 1.455(6) .
C1 C2 1.360(6) .
C1 H1A 0.9500 .
C2 C3 1.415(6) .
C2 H2A 0.9500 .
C3 C4 1.412(6) .
C4 C5 1.376(6) .
C4 H4A 0.9500 .
C5 C6 1.492(6) .
C6 C7 1.525(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.509(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.519(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
F101 C102 1.362(5) .
F102 C103 1.347(5) .
F103 C104 1.340(5) .
F104 C105 1.356(5) .
F105 C106 1.343(5) .
F106 C108 1.374(4) .
F107 C109 1.342(5) .
F108 C110 1.349(5) .
F109 C111 1.352(5) .
F110 C112 1.364(5) .
F111 C114 1.351(6) .
F112 C115 1.352(6) .
F113 C116 1.355(6) .
F114 C117 1.341(6) .
F115 C118 1.341(6) .
F116 C120 1.343(5) .
F117 C121 1.360(5) .
F118 C122 1.342(5) .
F119 C123 1.340(5) .
F120 C124 1.364(5) .
C101 C102 1.388(6) .
C101 C106 1.395(6) .
C101 B101 1.647(7) .
C102 C103 1.381(7) .
C103 C104 1.379(6) .
C104 C105 1.362(7) .
C105 C106 1.386(6) .
C107 C108 1.381(6) .
C107 C112 1.393(6) .
C107 B101 1.654(7) .
C108 C109 1.379(6) .
C109 C110 1.384(6) .
C110 C111 1.358(7) .
C111 C112 1.366(6) .
C113 C118 1.389(7) .
C113 C114 1.405(7) .
C113 B101 1.642(6) .
C114 C115 1.376(7) .
C115 C116 1.355(8) .
C116 C117 1.387(8) .
C117 C118 1.382(6) .
C119 C124 1.382(6) .
C119 C120 1.392(6) .
C119 B101 1.664(6) .
C120 C121 1.393(6) .
C121 C122 1.356(6) .
C122 C123 1.384(6) .
C123 C124 1.382(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_4
O1 Cu1 O1 Cu1 0.0 7_556 7_556
N1 Cu1 O1 Cu1 -173.48(16) . 7_556
N2 Cu1 O1 Cu1 -59.7(4) . 7_556
N3 Cu1 O1 Cu1 92.84(15) . 7_556
O1 Cu1 N1 C1 -67.7(8) 7_556 .
O1 Cu1 N1 C1 -37.9(3) . .
N2 Cu1 N1 C1 162.5(3) . .
N3 Cu1 N1 C1 68.1(3) . .
O1 Cu1 N1 C5 115.6(6) 7_556 .
O1 Cu1 N1 C5 145.4(3) . .
N2 Cu1 N1 C5 -14.2(4) . .
N3 Cu1 N1 C5 -108.6(4) . .
O1 Cu1 N2 C7 178.8(3) 7_556 .
O1 Cu1 N2 C7 -124.4(4) . .
N1 Cu1 N2 C7 -11.0(3) . .
N3 Cu1 N2 C7 82.0(3) . .
O1 Cu1 N2 C9 53.6(3) 7_556 .
O1 Cu1 N2 C9 110.5(4) . .
N1 Cu1 N2 C9 -136.2(3) . .
N3 Cu1 N2 C9 -43.1(3) . .
O1 Cu1 N2 C8 -62.6(3) 7_556 .
O1 Cu1 N2 C8 -5.7(5) . .
N1 Cu1 N2 C8 107.6(3) . .
N3 Cu1 N2 C8 -159.3(2) . .
O1 Cu1 N3 C12 -174.5(3) 7_556 .
O1 Cu1 N3 C12 108.6(3) . .
N1 Cu1 N3 C12 14.5(3) . .
N2 Cu1 N3 C12 -81.5(3) . .
O1 Cu1 N3 C13 64.8(3) 7_556 .
O1 Cu1 N3 C13 -12.1(3) . .
N1 Cu1 N3 C13 -106.3(3) . .
N2 Cu1 N3 C13 157.8(3) . .
O1 Cu1 N3 C11 -50.5(3) 7_556 .
O1 Cu1 N3 C11 -127.4(3) . .
N1 Cu1 N3 C11 138.4(3) . .
N2 Cu1 N3 C11 42.4(3) . .
C5 N1 C1 C2 -0.8(6) . .
Cu1 N1 C1 C2 -178.0(3) . .
N1 C1 C2 C3 -0.8(7) . .
C15 N4 C3 C4 -1.8(6) . .
C14 N4 C3 C4 179.3(4) . .
C15 N4 C3 C2 177.7(4) . .
C14 N4 C3 C2 -1.2(6) . .
C1 C2 C3 N4 -177.6(4) . .
C1 C2 C3 C4 1.9(6) . .
N4 C3 C4 C5 177.9(4) . .
C2 C3 C4 C5 -1.6(6) . .
C1 N1 C5 C4 1.2(6) . .
Cu1 N1 C5 C4 177.9(3) . .
C1 N1 C5 C6 -178.2(4) . .
Cu1 N1 C5 C6 -1.4(5) . .
C3 C4 C5 N1 0.0(7) . .
C3 C4 C5 C6 179.4(4) . .
N1 C5 C6 C7 45.3(5) . .
C4 C5 C6 C7 -134.0(4) . .
C9 N2 C7 C6 179.2(4) . .
C8 N2 C7 C6 -64.8(5) . .
Cu1 N2 C7 C6 51.7(4) . .
C5 C6 C7 N2 -75.7(5) . .
C7 N2 C9 C10 -67.8(5) . .
C8 N2 C9 C10 174.9(4) . .
Cu1 N2 C9 C10 59.7(4) . .
N2 C9 C10 C11 -69.2(5) . .
C12 N3 C11 C10 70.6(5) . .
C13 N3 C11 C10 -170.7(4) . .
Cu1 N3 C11 C10 -57.0(4) . .
C9 C10 C11 N3 71.2(5) . .
C106 C101 C102 F101 179.8(4) . .
B101 C101 C102 F101 -10.9(7) . .
C106 C101 C102 C103 -0.6(6) . .
B101 C101 C102 C103 168.7(4) . .
F101 C102 C103 F102 0.1(6) . .
C101 C102 C103 F102 -179.5(4) . .
F101 C102 C103 C104 178.9(4) . .
C101 C102 C103 C104 -0.6(7) . .
F102 C103 C104 F103 2.0(6) . .
C102 C103 C104 F103 -176.8(4) . .
F102 C103 C104 C105 -178.9(4) . .
C102 C103 C104 C105 2.2(7) . .
F103 C104 C105 F104 -1.3(6) . .
C103 C104 C105 F104 179.6(4) . .
F103 C104 C105 C106 176.5(4) . .
C103 C104 C105 C106 -2.6(6) . .
F104 C105 C106 F105 0.5(6) . .
C104 C105 C106 F105 -177.3(4) . .
F104 C105 C106 C101 179.1(4) . .
C104 C105 C106 C101 1.3(7) . .
C102 C101 C106 F105 178.9(3) . .
B101 C101 C106 F105 8.5(6) . .
C102 C101 C106 C105 0.3(6) . .
B101 C101 C106 C105 -170.0(4) . .
C112 C107 C108 F106 -177.9(3) . .
B101 C107 C108 F106 -1.3(5) . .
C112 C107 C108 C109 4.4(6) . .
B101 C107 C108 C109 -179.0(4) . .
F106 C108 C109 F107 -1.3(6) . .
C107 C108 C109 F107 176.5(4) . .
F106 C108 C109 C110 178.8(4) . .
C107 C108 C109 C110 -3.4(7) . .
F107 C109 C110 F108 0.6(6) . .
C108 C109 C110 F108 -179.6(4) . .
F107 C109 C110 C111 -179.5(4) . .
C108 C109 C110 C111 0.3(6) . .
F108 C110 C111 F109 0.8(6) . .
C109 C110 C111 F109 -179.1(4) . .
F108 C110 C111 C112 -178.9(4) . .
C109 C110 C111 C112 1.2(6) . .
F109 C111 C112 F110 1.0(6) . .
C110 C111 C112 F110 -179.3(4) . .
F109 C111 C112 C107 -179.6(4) . .
C110 C111 C112 C107 0.1(7) . .
C108 C107 C112 F110 176.7(3) . .
B101 C107 C112 F110 0.4(6) . .
C108 C107 C112 C111 -2.6(6) . .
B101 C107 C112 C111 -179.0(4) . .
C118 C113 C114 F111 -179.7(4) . .
B101 C113 C114 F111 5.4(6) . .
C118 C113 C114 C115 -0.7(7) . .
B101 C113 C114 C115 -175.5(4) . .
F111 C114 C115 F112 0.3(6) . .
C113 C114 C115 F112 -178.8(4) . .
F111 C114 C115 C116 -179.6(4) . .
C113 C114 C115 C116 1.3(7) . .
F112 C115 C116 F113 -1.3(7) . .
C114 C115 C116 F113 178.5(4) . .
F112 C115 C116 C117 179.3(4) . .
C114 C115 C116 C117 -0.9(7) . .
F113 C116 C117 F114 0.9(7) . .
C115 C116 C117 F114 -179.7(4) . .
F113 C116 C117 C118 -179.5(4) . .
C115 C116 C117 C118 -0.1(7) . .
F114 C117 C118 F115 -2.1(6) . .
C116 C117 C118 F115 178.3(4) . .
F114 C117 C118 C113 -179.6(4) . .
C116 C117 C118 C113 0.7(7) . .
C114 C113 C118 F115 -177.7(4) . .
B101 C113 C118 F115 -3.5(7) . .
C114 C113 C118 C117 -0.3(6) . .
B101 C113 C118 C117 173.9(4) . .
C124 C119 C120 F116 174.8(4) . .
B101 C119 C120 F116 0.1(7) . .
C124 C119 C120 C121 -2.8(6) . .
B101 C119 C120 C121 -177.5(4) . .
F116 C120 C121 C122 -177.1(4) . .
C119 C120 C121 C122 0.7(7) . .
F116 C120 C121 F117 2.9(6) . .
C119 C120 C121 F117 -179.4(4) . .
F117 C121 C122 F118 0.3(7) . .
C120 C121 C122 F118 -179.7(4) . .
F117 C121 C122 C123 -178.1(4) . .
C120 C121 C122 C123 1.8(7) . .
F118 C122 C123 F119 0.7(7) . .
C121 C122 C123 F119 179.2(4) . .
F118 C122 C123 C124 179.6(4) . .
C121 C122 C123 C124 -1.9(7) . .
C120 C119 C124 F120 -179.2(4) . .
B101 C119 C124 F120 -4.1(6) . .
C120 C119 C124 C123 2.8(7) . .
B101 C119 C124 C123 177.8(4) . .
F119 C123 C124 F120 0.3(6) . .
C122 C123 C124 F120 -178.6(4) . .
F119 C123 C124 C119 178.4(4) . .
C122 C123 C124 C119 -0.5(7) . .
C118 C113 B101 C101 -108.0(5) . .
C114 C113 B101 C101 65.9(4) . .
C118 C113 B101 C107 12.6(6) . .
C114 C113 B101 C107 -173.5(4) . .
C118 C113 B101 C119 129.2(5) . .
C114 C113 B101 C119 -56.8(5) . .
C102 C101 B101 C113 -104.5(5) . .
C106 C101 B101 C113 64.3(5) . .
C102 C101 B101 C107 133.9(4) . .
C106 C101 B101 C107 -57.3(5) . .
C102 C101 B101 C119 17.8(6) . .
C106 C101 B101 C119 -173.4(4) . .
C108 C107 B101 C113 53.9(5) . .
C112 C107 B101 C113 -130.0(4) . .
C108 C107 B101 C101 168.0(3) . .
C112 C107 B101 C101 -15.9(6) . .
C108 C107 B101 C119 -69.0(5) . .
C112 C107 B101 C119 107.1(4) . .
C124 C119 B101 C113 171.6(4) . .
C120 C119 B101 C113 -14.0(6) . .
C124 C119 B101 C101 56.4(5) . .
C120 C119 B101 C101 -129.3(4) . .
C124 C119 B101 C107 -65.3(5) . .
C120 C119 B101 C107 109.0(5) . .
#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 -41.00 62.50 0.75 45.00 - 30.00 -79.00 0.00 0.00 0.00 138
2 omega -41.00 62.50 0.75 45.00 - 30.00 -79.00 90.00 0.00 0.00 138
3 omega -41.00 62.50 0.75 45.00 - 30.00 -79.00 180.00 0.00 0.00 138
4 omega -41.00 62.50 0.75 45.00 - 30.00 -79.00 270.00 0.00 0.00 138
#END Loops that were not found in dictionaries
