#------------------------------------------------------------------------------
#$Date: 2019-09-20 03:05:20 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/42/7124208.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_7124208
loop_
_publ_author_name
'Trose, Michael'
'Nahra, Fady'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Cu--NHC azide complex: synthesis and reactivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04844H
_journal_year                    2019
_chemical_formula_moiety         'C35 H40 Cu F3 N6, 2(H2 O)'
_chemical_formula_sum            'C35 H44 Cu F3 N6 O2'
_chemical_formula_weight         701.31
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2016-10-26
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2017-03-30 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.157(3)
_cell_angle_beta                 107.483(2)
_cell_angle_gamma                91.4070(15)
_cell_formula_units_Z            2
_cell_length_a                   12.2657(15)
_cell_length_b                   12.5469(14)
_cell_length_c                   14.0728(19)
_cell_measurement_reflns_used    5672
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.70
_cell_volume                     1919.2(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39708
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.747
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/hexane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6979
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1277P)²+1.0550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6252
_reflns_number_total             6979
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9cc04844h2.cif
_cod_data_source_block           4
_cod_database_code               7124208
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.09528(3) 0.58216(3) 0.64139(2) 0.02853(16) Uani 1 1 d . . . . .
F41 F -0.4566(2) 0.1202(2) 0.7957(2) 0.0733(7) Uani 1 1 d . . . . .
F42 F -0.33484(19) 0.00646(19) 0.79562(18) 0.0547(5) Uani 1 1 d . . . . .
F43 F -0.4799(3) -0.0256(3) 0.6543(2) 0.0997(12) Uani 1 1 d . . . . .
O51 O 0.1182(6) 0.1286(6) 0.5059(4) 0.147(2) Uani 1 1 d . . . . .
O52A O 0.2877(5) 0.2329(5) 0.4352(4) 0.0566(14) Uani 0.5 1 d . U P A 1
O52B O 0.1877(5) 0.3149(7) 0.4930(6) 0.084(2) Uani 0.5 1 d . U P B 2
N2 N 0.1803(2) 0.7536(2) 0.86107(18) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.29409(19) 0.62841(19) 0.83663(18) 0.0277(5) Uani 1 1 d . . . . .
N30 N -0.0339(2) 0.4544(2) 0.5912(2) 0.0357(6) Uani 1 1 d . . . . .
N31 N -0.0966(2) 0.3924(2) 0.4900(2) 0.0385(6) Uani 1 1 d . . . . .
N32 N -0.1687(3) 0.3097(2) 0.4881(2) 0.0441(7) Uani 1 1 d . . . . .
N34 N -0.0650(2) 0.4135(2) 0.6565(2) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.1946(2) 0.6579(2) 0.7846(2) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.2691(3) 0.7811(3) 0.9578(2) 0.0385(7) Uani 1 1 d . . . . .
H3 H 0.2773 0.8437 1.0224 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3407(3) 0.7037(3) 0.9434(2) 0.0384(7) Uani 1 1 d . . . . .
H4 H 0.4097 0.7003 0.9952 0.046 Uiso 1 1 calc R U . . .
C6 C 0.0951(3) 0.8266(2) 0.8444(2) 0.0337(6) Uani 1 1 d . . . . .
C7 C -0.0167(3) 0.7961(3) 0.8437(3) 0.0427(7) Uani 1 1 d . . . . .
C8 C -0.0935(3) 0.8748(4) 0.8354(4) 0.0627(11) Uani 1 1 d . . . . .
H8 H -0.1699 0.8574 0.8340 0.075 Uiso 1 1 calc R U . . .
C9 C -0.0608(4) 0.9780(4) 0.8293(5) 0.0756(14) Uani 1 1 d . . . . .
H9 H -0.1140 1.0315 0.8265 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0474(4) 1.0040(3) 0.8272(4) 0.0626(11) Uani 1 1 d . . . . .
H10 H 0.0676 1.0741 0.8207 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1288(3) 0.9275(3) 0.8345(3) 0.0435(8) Uani 1 1 d . . . . .
C12 C -0.0499(3) 0.6841(3) 0.8527(3) 0.0480(8) Uani 1 1 d . . . . .
H12 H -0.0079 0.6262 0.8143 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0095(6) 0.6923(5) 0.9693(5) 0.0928(18) Uani 1 1 d . . . . .
H13A H -0.0443 0.7526 1.0112 0.111 Uiso 1 1 calc R U . . .
H13B H 0.0748 0.7110 0.9991 0.111 Uiso 1 1 calc R U . . .
H13C H -0.0332 0.6187 0.9723 0.111 Uiso 1 1 calc R U . . .
C14 C -0.1785(4) 0.6392(5) 0.7979(6) 0.0903(18) Uani 1 1 d . . . . .
H14A H -0.2030 0.6414 0.7256 0.108 Uiso 1 1 calc R U . . .
H14B H -0.2223 0.6874 0.8396 0.108 Uiso 1 1 calc R U . . .
H14C H -0.1929 0.5600 0.7931 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2482(3) 0.9574(3) 0.8311(3) 0.0495(9) Uani 1 1 d . . . . .
H15 H 0.2910 0.8907 0.8319 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3159(4) 1.0615(4) 0.9293(4) 0.0670(12) Uani 1 1 d . . . . .
H16A H 0.3224 1.0460 0.9943 0.080 Uiso 1 1 calc R U . . .
H16B H 0.2757 1.1282 0.9303 0.080 Uiso 1 1 calc R U . . .
H16C H 0.3933 1.0773 0.9265 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2399(4) 0.9769(4) 0.7280(4) 0.0698(12) Uani 1 1 d . . . . .
H17A H 0.3177 0.9907 0.7253 0.084 Uiso 1 1 calc R U . . .
H17B H 0.2005 1.0436 0.7265 0.084 Uiso 1 1 calc R U . . .
H17C H 0.1961 0.9089 0.6660 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3484(2) 0.5327(3) 0.7904(2) 0.0338(6) Uani 1 1 d . . . . .
C19 C 0.3372(3) 0.4355(3) 0.8158(3) 0.0444(8) Uani 1 1 d . . . . .
C20 C 0.3969(4) 0.3467(3) 0.7757(4) 0.0635(11) Uani 1 1 d . . . . .
H20 H 0.3922 0.2792 0.7913 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4622(4) 0.3554(4) 0.7143(4) 0.0713(13) Uani 1 1 d . . . . .
H21 H 0.5024 0.2940 0.6886 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4707(4) 0.4521(4) 0.6890(4) 0.0603(10) Uani 1 1 d . . . . .
H22 H 0.5161 0.4560 0.6459 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4129(3) 0.5438(3) 0.7265(3) 0.0414(7) Uani 1 1 d . . . . .
C24 C 0.2637(3) 0.4239(3) 0.8813(3) 0.0534(9) Uani 1 1 d . . . . .
H24 H 0.2265 0.4948 0.8997 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3367(5) 0.4134(5) 0.9861(4) 0.0810(15) Uani 1 1 d . . . . .
H25A H 0.3950 0.4816 1.0281 0.097 Uiso 1 1 calc R U . . .
H25B H 0.3750 0.3450 0.9701 0.097 Uiso 1 1 calc R U . . .
H25C H 0.2867 0.4070 1.0273 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1672(4) 0.3205(4) 0.8159(4) 0.0708(13) Uani 1 1 d . . . . .
H26A H 0.2015 0.2507 0.7915 0.085 Uiso 1 1 calc R U . . .
H26B H 0.1157 0.3333 0.7537 0.085 Uiso 1 1 calc R U . . .
H26C H 0.1229 0.3119 0.8610 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4211(3) 0.6510(3) 0.7006(3) 0.0457(8) Uani 1 1 d . . . . .
H27 H 0.3442 0.6786 0.6921 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5100(4) 0.7466(4) 0.7928(4) 0.0685(12) Uani 1 1 d . . . . .
H28A H 0.5873 0.7242 0.8011 0.082 Uiso 1 1 calc R U . . .
H28B H 0.4926 0.7601 0.8592 0.082 Uiso 1 1 calc R U . . .
H28C H 0.5073 0.8171 0.7772 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4449(5) 0.6279(5) 0.5946(4) 0.0806(15) Uani 1 1 d . . . . .
H29A H 0.3910 0.5617 0.5381 0.097 Uiso 1 1 calc R U . . .
H29B H 0.5243 0.6118 0.6034 0.097 Uiso 1 1 calc R U . . .
H29C H 0.4345 0.6955 0.5748 0.097 Uiso 1 1 calc R U . . .
C33 C -0.1473(3) 0.3256(3) 0.5912(2) 0.0354(7) Uani 1 1 d . . . . .
C35 C -0.2096(3) 0.2539(3) 0.6275(2) 0.0371(7) Uani 1 1 d . . . . .
C36 C -0.2818(4) 0.1551(4) 0.5552(3) 0.0666(13) Uani 1 1 d . . . . .
H36 H -0.2903 0.1325 0.4813 0.080 Uiso 1 1 calc R U . . .
C37 C -0.3424(4) 0.0879(4) 0.5883(3) 0.0659(12) Uani 1 1 d . . . . .
H37 H -0.3900 0.0187 0.5376 0.079 Uiso 1 1 calc R U . . .
C38 C -0.3332(3) 0.1218(3) 0.6945(3) 0.0408(7) Uani 1 1 d . . . . .
C39 C -0.2609(3) 0.2197(3) 0.7672(3) 0.0463(8) Uani 1 1 d . . . . .
H39 H -0.2533 0.2426 0.8409 0.056 Uiso 1 1 calc R U . . .
C40 C -0.1991(3) 0.2857(3) 0.7348(3) 0.0435(8) Uani 1 1 d . . . . .
H40 H -0.1491 0.3532 0.7862 0.052 Uiso 1 1 calc R U . . .
C41 C -0.4009(3) 0.0542(3) 0.7320(3) 0.0472(8) 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
C1 Cu1 N31 128.81(10) . 2_566
C1 Cu1 N30 126.04(10) . .
N31 Cu1 N30 105.14(10) 2_566 .
C1 N2 C3 111.3(2) . .
C1 N2 C6 126.1(2) . .
C3 N2 C6 122.2(2) . .
C1 N5 C4 111.7(2) . .
C1 N5 C18 125.6(2) . .
C4 N5 C18 122.7(2) . .
N31 N30 N34 109.3(2) . .
N31 N30 Cu1 126.83(19) . .
N34 N30 Cu1 123.74(19) . .
N30 N31 N32 109.4(2) . .
N30 N31 Cu1 127.68(19) . 2_566
N32 N31 Cu1 122.83(19) . 2_566
N31 N32 C33 104.3(2) . .
C33 N34 N30 104.5(2) . .
N5 C1 N2 103.4(2) . .
N5 C1 Cu1 128.6(2) . .
N2 C1 Cu1 127.9(2) . .
C4 C3 N2 107.3(3) . .
C4 C3 H3 126.3 . .
N2 C3 H3 126.3 . .
C3 C4 N5 106.2(3) . .
C3 C4 H4 126.9 . .
N5 C4 H4 126.9 . .
C11 C6 C7 123.3(3) . .
C11 C6 N2 117.5(3) . .
C7 C6 N2 119.1(3) . .
C8 C7 C6 116.5(3) . .
C8 C7 C12 122.1(3) . .
C6 C7 C12 121.3(3) . .
C9 C8 C7 121.3(4) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.5(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C6 C11 C10 117.4(3) . .
C6 C11 C15 122.9(3) . .
C10 C11 C15 119.7(3) . .
C7 C12 C14 112.8(3) . .
C7 C12 C13 111.6(3) . .
C14 C12 C13 111.5(4) . .
C7 C12 H12 106.8 . .
C14 C12 H12 106.8 . .
C13 C12 H12 106.8 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 C16 111.0(3) . .
C11 C15 C17 111.0(3) . .
C16 C15 C17 111.0(3) . .
C11 C15 H15 107.9 . .
C16 C15 H15 107.9 . .
C17 C15 H15 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 123.9(3) . .
C19 C18 N5 117.6(3) . .
C23 C18 N5 118.4(3) . .
C20 C19 C18 116.5(3) . .
C20 C19 C24 120.5(3) . .
C18 C19 C24 122.9(3) . .
C21 C20 C19 121.1(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 121.3(4) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C23 120.4(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 116.8(3) . .
C22 C23 C27 121.6(3) . .
C18 C23 C27 121.7(3) . .
C19 C24 C25 111.4(4) . .
C19 C24 C26 110.6(4) . .
C25 C24 C26 110.7(3) . .
C19 C24 H24 108.0 . .
C25 C24 H24 108.0 . .
C26 C24 H24 108.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 C28 111.3(3) . .
C23 C27 C29 112.9(3) . .
C28 C27 C29 111.1(4) . .
C23 C27 H27 107.1 . .
C28 C27 H27 107.1 . .
C29 C27 H27 107.1 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N34 C33 N32 112.5(3) . .
N34 C33 C35 124.2(3) . .
N32 C33 C35 123.3(3) . .
C36 C35 C40 118.4(3) . .
C36 C35 C33 120.6(3) . .
C40 C35 C33 120.9(3) . .
C35 C36 C37 121.1(3) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C38 C37 C36 119.8(4) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C39 C38 C37 119.4(3) . .
C39 C38 C41 119.5(3) . .
C37 C38 C41 121.1(3) . .
C38 C39 C40 120.9(3) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C39 C40 C35 120.3(3) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
F43 C41 F42 108.5(3) . .
F43 C41 F41 106.0(3) . .
F42 C41 F41 102.1(3) . .
F43 C41 C38 113.7(3) . .
F42 C41 C38 113.0(3) . .
F41 C41 C38 112.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.897(3) .
Cu1 N31 1.987(2) 2_566
Cu1 N30 2.000(2) .
F41 C41 1.356(5) .
F42 C41 1.332(4) .
F43 C41 1.302(4) .
N2 C1 1.365(3) .
N2 C3 1.388(4) .
N2 C6 1.427(4) .
N5 C1 1.354(4) .
N5 C4 1.398(4) .
N5 C18 1.439(4) .
N30 N31 1.331(3) .
N30 N34 1.335(3) .
N31 N32 1.334(3) .
N31 Cu1 1.987(2) 2_566
N32 C33 1.335(4) .
N34 C33 1.330(4) .
C3 C4 1.330(5) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C6 C11 1.386(5) .
C6 C7 1.410(4) .
C7 C8 1.391(5) .
C7 C12 1.511(5) .
C8 C9 1.385(6) .
C8 H8 0.9500 .
C9 C10 1.370(6) .
C9 H9 0.9500 .
C10 C11 1.408(5) .
C10 H10 0.9500 .
C11 C15 1.522(5) .
C12 C14 1.526(6) .
C12 C13 1.530(7) .
C12 H12 1.0000 .
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 C16 1.523(6) .
C15 C17 1.527(6) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.398(5) .
C18 C23 1.401(5) .
C19 C20 1.397(5) .
C19 C24 1.506(5) .
C20 C21 1.369(7) .
C20 H20 0.9500 .
C21 C22 1.388(7) .
C21 H21 0.9500 .
C22 C23 1.397(5) .
C22 H22 0.9500 .
C23 C27 1.518(5) .
C24 C25 1.529(6) .
C24 C26 1.542(6) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.525(6) .
C27 C29 1.537(5) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C33 C35 1.474(4) .
C35 C36 1.375(5) .
C35 C40 1.385(5) .
C36 C37 1.389(5) .
C36 H36 0.9500 .
C37 C38 1.373(5) .
C37 H37 0.9500 .
C38 C39 1.370(5) .
C38 C41 1.492(4) .
C39 C40 1.380(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
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
N34 N30 N31 N32 -0.5(4) . .
Cu1 N30 N31 N32 175.4(2) . .
N34 N30 N31 Cu1 176.3(2) . 2_566
Cu1 N30 N31 Cu1 -7.9(4) . 2_566
N30 N31 N32 C33 0.5(4) . .
Cu1 N31 N32 C33 -176.4(2) 2_566 .
N31 N30 N34 C33 0.2(4) . .
Cu1 N30 N34 C33 -175.8(2) . .
C4 N5 C1 N2 0.2(3) . .
C18 N5 C1 N2 -179.3(2) . .
C4 N5 C1 Cu1 -177.7(2) . .
C18 N5 C1 Cu1 2.8(4) . .
C3 N2 C1 N5 -0.3(3) . .
C6 N2 C1 N5 172.3(3) . .
C3 N2 C1 Cu1 177.6(2) . .
C6 N2 C1 Cu1 -9.8(4) . .
N31 Cu1 C1 N5 -91.8(3) 2_566 .
N30 Cu1 C1 N5 86.8(3) . .
N31 Cu1 C1 N2 90.8(3) 2_566 .
N30 Cu1 C1 N2 -90.6(3) . .
C1 N2 C3 C4 0.3(4) . .
C6 N2 C3 C4 -172.6(3) . .
N2 C3 C4 N5 -0.2(4) . .
C1 N5 C4 C3 0.0(4) . .
C18 N5 C4 C3 179.5(3) . .
C1 N2 C6 C11 -99.4(4) . .
C3 N2 C6 C11 72.4(4) . .
C1 N2 C6 C7 83.5(4) . .
C3 N2 C6 C7 -104.6(3) . .
C11 C6 C7 C8 -1.8(5) . .
N2 C6 C7 C8 175.1(3) . .
C11 C6 C7 C12 178.9(3) . .
N2 C6 C7 C12 -4.2(5) . .
C6 C7 C8 C9 -0.6(7) . .
C12 C7 C8 C9 178.7(5) . .
C7 C8 C9 C10 2.4(8) . .
C8 C9 C10 C11 -1.9(8) . .
C7 C6 C11 C10 2.2(5) . .
N2 C6 C11 C10 -174.7(3) . .
C7 C6 C11 C15 -177.6(3) . .
N2 C6 C11 C15 5.5(5) . .
C9 C10 C11 C6 -0.3(7) . .
C9 C10 C11 C15 179.5(5) . .
C8 C7 C12 C14 29.0(6) . .
C6 C7 C12 C14 -151.8(4) . .
C8 C7 C12 C13 -97.5(5) . .
C6 C7 C12 C13 81.8(5) . .
C6 C11 C15 C16 -114.2(4) . .
C10 C11 C15 C16 66.1(5) . .
C6 C11 C15 C17 121.9(4) . .
C10 C11 C15 C17 -57.9(5) . .
C1 N5 C18 C19 -103.7(3) . .
C4 N5 C18 C19 76.9(4) . .
C1 N5 C18 C23 78.9(4) . .
C4 N5 C18 C23 -100.5(4) . .
C23 C18 C19 C20 1.4(5) . .
N5 C18 C19 C20 -175.9(3) . .
C23 C18 C19 C24 -177.7(3) . .
N5 C18 C19 C24 5.0(5) . .
C18 C19 C20 C21 -0.4(6) . .
C24 C19 C20 C21 178.7(4) . .
C19 C20 C21 C22 -0.5(8) . .
C20 C21 C22 C23 0.4(8) . .
C21 C22 C23 C18 0.5(6) . .
C21 C22 C23 C27 179.7(4) . .
C19 C18 C23 C22 -1.4(5) . .
N5 C18 C23 C22 175.8(3) . .
C19 C18 C23 C27 179.4(3) . .
N5 C18 C23 C27 -3.4(5) . .
C20 C19 C24 C25 63.6(5) . .
C18 C19 C24 C25 -117.3(4) . .
C20 C19 C24 C26 -60.0(5) . .
C18 C19 C24 C26 119.1(4) . .
C22 C23 C27 C28 -98.4(4) . .
C18 C23 C27 C28 80.7(4) . .
C22 C23 C27 C29 27.3(5) . .
C18 C23 C27 C29 -153.6(4) . .
N30 N34 C33 N32 0.1(4) . .
N30 N34 C33 C35 -179.1(3) . .
N31 N32 C33 N34 -0.4(4) . .
N31 N32 C33 C35 178.8(3) . .
N34 C33 C35 C36 -170.8(4) . .
N32 C33 C35 C36 10.0(6) . .
N34 C33 C35 C40 10.7(5) . .
N32 C33 C35 C40 -168.4(3) . .
C40 C35 C36 C37 -0.5(7) . .
C33 C35 C36 C37 -179.0(4) . .
C35 C36 C37 C38 1.9(8) . .
C36 C37 C38 C39 -2.3(7) . .
C36 C37 C38 C41 177.4(4) . .
C37 C38 C39 C40 1.2(6) . .
C41 C38 C39 C40 -178.5(3) . .
C38 C39 C40 C35 0.3(6) . .
C36 C35 C40 C39 -0.6(6) . .
C33 C35 C40 C39 177.9(3) . .
C39 C38 C41 F43 169.3(4) . .
C37 C38 C41 F43 -10.4(6) . .
C39 C38 C41 F42 -66.5(5) . .
C37 C38 C41 F42 113.8(4) . .
C39 C38 C41 F41 48.6(5) . .
C37 C38 C41 F41 -131.0(4) . .
