#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117114.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_7117114
loop_
_publ_author_name
'Mahmood Azizpoor Fard'
'Florian Weigend'
'John F. Corrigan'
_publ_section_title
;
 Simple but effective: thermally stable Cu-ESiMe3via NHC ligation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8361
_journal_paper_doi               10.1039/C5cc00940E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C30 H45 Cu N2 Si Te'
_chemical_formula_weight         652.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.673(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.789(3)
_cell_length_b                   21.443(11)
_cell_length_c                   15.580(6)
_cell_measurement_reflns_used    9369
_cell_measurement_temperature    110
_cell_measurement_theta_max      36.00
_cell_measurement_theta_min      2.83
_cell_volume                     3214(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            109050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         1.634
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         11631
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10235
_reflns_number_total             11631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00940e2.cif
_cod_data_source_block           b15221[Compound3]
_cod_database_code               7117114
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.35716(2) 0.69762(2) 0.26320(2) 0.01672(5) Uani 1 1 d . . . . .
Te1 Te 0.29670(2) 0.71037(2) 0.40616(2) 0.02428(4) Uani 1 1 d . . . . .
Si3 Si 0.23954(4) 0.59843(2) 0.42179(3) 0.02041(9) Uani 1 1 d . . . . .
N1 N 0.48086(11) 0.73624(6) 0.11515(8) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.40852(12) 0.64234(6) 0.09784(8) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.41565(13) 0.69118(7) 0.15373(9) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.51497(15) 0.71608(7) 0.03762(10) 0.0192(3) Uani 1 1 d . . . . .
H2A H 0.5612 0.7393 -0.0003 0.023 Uiso 1 1 calc R U . . .
C3 C 0.46944(14) 0.65672(7) 0.02653(10) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.4775 0.6299 -0.0209 0.023 Uiso 1 1 calc R U . . .
C4 C 0.50859(14) 0.79710(6) 0.15334(10) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.63408(14) 0.80670(7) 0.21128(10) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.65531(16) 0.86512(8) 0.24995(10) 0.0226(3) Uani 1 1 d . . . . .
H6A H 0.7396 0.8734 0.2894 0.027 Uiso 1 1 calc R U . . .
C7 C 0.55559(17) 0.91172(8) 0.23201(11) 0.0246(3) Uani 1 1 d . . . . .
H7A H 0.5714 0.9511 0.2599 0.030 Uiso 1 1 calc R U . . .
C8 C 0.43327(16) 0.90088(7) 0.17359(11) 0.0232(3) Uani 1 1 d . . . . .
H8A H 0.3662 0.9332 0.1613 0.028 Uiso 1 1 calc R U . . .
C9 C 0.40674(13) 0.84323(7) 0.13251(10) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.35203(14) 0.58239(7) 0.11379(9) 0.0165(2) Uani 1 1 d . . . . .
C11 C 0.44572(14) 0.53445(7) 0.14388(9) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.38997(16) 0.47605(7) 0.15870(10) 0.0224(3) Uani 1 1 d . . . . .
H12A H 0.4504 0.4423 0.1786 0.027 Uiso 1 1 calc R U . . .
C13 C 0.24696(17) 0.46718(8) 0.14449(11) 0.0254(3) Uani 1 1 d . . . . .
H13A H 0.2104 0.4274 0.1547 0.030 Uiso 1 1 calc R U . . .
C14 C 0.15706(16) 0.51606(8) 0.11554(11) 0.0237(3) Uani 1 1 d . . . . .
H14A H 0.0596 0.5091 0.1066 0.028 Uiso 1 1 calc R U . . .
C15 C 0.20612(14) 0.57486(7) 0.09925(9) 0.0185(3) Uani 1 1 d . . . . .
C16 C 0.7541(2) 0.73370(13) 0.32706(15) 0.0475(6) Uani 1 1 d . . . . .
H16A H 0.6613 0.7236 0.3381 0.071 Uiso 1 1 calc R U . . .
H16B H 0.8133 0.6966 0.3369 0.071 Uiso 1 1 calc R U . . .
H16C H 0.7949 0.7670 0.3667 0.071 Uiso 1 1 calc R U . . .
C17 C 0.74307(15) 0.75534(8) 0.23304(11) 0.0247(3) Uani 1 1 d D . . . .
H17A H 0.7066 0.7189 0.1957 0.030 Uiso 1 1 calc R U . A 1
C18 C 0.8800(3) 0.77246(16) 0.2075(3) 0.0352(6) Uani 0.7 1 d D . P B 1
H18A H 0.8635 0.7858 0.1463 0.053 Uiso 0.7 1 calc R U P B 1
H18B H 0.9233 0.8066 0.2448 0.053 Uiso 0.7 1 calc R U P B 1
H18C H 0.9417 0.7361 0.2149 0.053 Uiso 0.7 1 calc R U P B 1
C18A C 0.8876(6) 0.7860(4) 0.2373(7) 0.043(2) Uiso 0.3 1 d D . P B 2
H18D H 0.8949 0.8023 0.1796 0.065 Uiso 0.3 1 calc R U P B 2
H18E H 0.8988 0.8201 0.2798 0.065 Uiso 0.3 1 calc R U P B 2
H18F H 0.9605 0.7548 0.2553 0.065 Uiso 0.3 1 calc R U P B 2
C19 C 0.15025(17) 0.82954(13) 0.11963(15) 0.0445(6) Uani 1 1 d . . . . .
H19A H 0.0631 0.8221 0.0785 0.067 Uiso 1 1 calc R U . . .
H19B H 0.1659 0.7957 0.1626 0.067 Uiso 1 1 calc R U . . .
H19C H 0.1445 0.8693 0.1497 0.067 Uiso 1 1 calc R U . . .
C20 C 0.27074(15) 0.83177(8) 0.06973(11) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.2769 0.7902 0.0417 0.028 Uiso 1 1 calc R U . . .
C21 C 0.24316(19) 0.88066(9) -0.00221(11) 0.0312(4) Uani 1 1 d . . . . .
H21A H 0.1547 0.8715 -0.0411 0.047 Uiso 1 1 calc R U . . .
H21B H 0.2385 0.9220 0.0239 0.047 Uiso 1 1 calc R U . . .
H21C H 0.3185 0.8799 -0.0358 0.047 Uiso 1 1 calc R U . . .
C22 C 0.66462(18) 0.53595(12) 0.25857(12) 0.0378(5) Uani 1 1 d . . . . .
H22A H 0.7653 0.5426 0.2679 0.057 Uiso 1 1 calc R U . . .
H22B H 0.6227 0.5662 0.2931 0.057 Uiso 1 1 calc R U . . .
H22C H 0.6455 0.4936 0.2767 0.057 Uiso 1 1 calc R U . . .
C23 C 0.60257(14) 0.54444(7) 0.16163(10) 0.0209(3) Uani 1 1 d . . . . .
H23A H 0.6207 0.5884 0.1453 0.025 Uiso 1 1 calc R U . . .
C24 C 0.67290(17) 0.50099(9) 0.10513(11) 0.0262(3) Uani 1 1 d . . . . .
H24A H 0.7735 0.5082 0.1176 0.039 Uiso 1 1 calc R U . . .
H24B H 0.6536 0.4575 0.1184 0.039 Uiso 1 1 calc R U . . .
H24C H 0.6366 0.5094 0.0433 0.039 Uiso 1 1 calc R U . . .
C25 C -0.03868(19) 0.62126(11) 0.08428(15) 0.0392(5) Uani 1 1 d . . . . .
H25A H -0.0953 0.6572 0.0606 0.059 Uiso 1 1 calc R U . . .
H25B H -0.0806 0.5829 0.0569 0.059 Uiso 1 1 calc R U . . .
H25C H -0.0342 0.6190 0.1476 0.059 Uiso 1 1 calc R U . . .
C26 C 0.10903(14) 0.62855(7) 0.06498(10) 0.0215(3) Uani 1 1 d . . . . .
H26A H 0.1497 0.6679 0.0933 0.026 Uiso 1 1 calc R U . . .
C27 C 0.09805(19) 0.63540(10) -0.03370(13) 0.0345(4) Uani 1 1 d . . . . .
H27A H 0.0354 0.6700 -0.0548 0.052 Uiso 1 1 calc R U . . .
H27B H 0.1903 0.6438 -0.0469 0.052 Uiso 1 1 calc R U . . .
H27C H 0.0613 0.5967 -0.0627 0.052 Uiso 1 1 calc R U . . .
C28 C 0.36763(18) 0.54654(9) 0.38125(13) 0.0308(4) Uani 1 1 d . . . . .
H28A H 0.3673 0.5556 0.3196 0.046 Uiso 1 1 calc R U . . .
H28B H 0.4608 0.5540 0.4154 0.046 Uiso 1 1 calc R U . . .
H28C H 0.3418 0.5028 0.3876 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2397(3) 0.58140(10) 0.53934(13) 0.0443(5) Uani 1 1 d . . . . .
H29A H 0.1726 0.6086 0.5604 0.066 Uiso 1 1 calc R U . . .
H29B H 0.2139 0.5377 0.5457 0.066 Uiso 1 1 calc R U . . .
H29C H 0.3328 0.5889 0.5736 0.066 Uiso 1 1 calc R U . . .
C30 C 0.06269(18) 0.57993(10) 0.35735(16) 0.0414(5) Uani 1 1 d . . . . .
H30A H 0.0609 0.5886 0.2954 0.062 Uiso 1 1 calc R U . . .
H30B H 0.0418 0.5358 0.3647 0.062 Uiso 1 1 calc R U . . .
H30C H -0.0070 0.6057 0.3783 0.062 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Te Te -0.5308 1.6751 'International Tables 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 Te1 176.00(4) . .
Cu1 Te1 Si3 94.517(15) . .
C29 Si3 C28 109.62(11) . .
C29 Si3 C30 108.47(11) . .
C28 Si3 C30 107.65(10) . .
C29 Si3 Te1 109.00(7) . .
C28 Si3 Te1 111.34(6) . .
C30 Si3 Te1 110.72(7) . .
C1 N1 C2 111.97(12) . .
C1 N1 C4 122.03(12) . .
C2 N1 C4 126.01(12) . .
C1 N2 C3 111.32(12) . .
C1 N2 C10 123.71(12) . .
C3 N2 C10 124.88(12) . .
N2 C1 N1 103.76(12) . .
N2 C1 Cu1 130.09(10) . .
N1 C1 Cu1 126.12(11) . .
C3 C2 N1 106.24(13) . .
C3 C2 H2A 126.9 . .
N1 C2 H2A 126.9 . .
C2 C3 N2 106.71(13) . .
C2 C3 H3A 126.6 . .
N2 C3 H3A 126.6 . .
C5 C4 C9 123.27(14) . .
C5 C4 N1 118.44(12) . .
C9 C4 N1 118.26(12) . .
C6 C5 C4 117.12(13) . .
C6 C5 C17 120.79(13) . .
C4 C5 C17 122.08(14) . .
C7 C6 C5 121.23(14) . .
C7 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
C8 C7 C6 120.15(15) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C7 C8 C9 121.07(14) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C8 C9 C4 117.15(13) . .
C8 C9 C20 120.37(13) . .
C4 C9 C20 122.47(13) . .
C11 C10 C15 123.36(13) . .
C11 C10 N2 117.71(12) . .
C15 C10 N2 118.93(13) . .
C10 C11 C12 117.41(13) . .
C10 C11 C23 122.22(13) . .
C12 C11 C23 120.36(13) . .
C13 C12 C11 120.50(14) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C14 C13 C12 120.50(15) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C15 121.64(14) . .
C13 C14 H14A 119.2 . .
C15 C14 H14A 119.2 . .
C14 C15 C10 116.60(14) . .
C14 C15 C26 122.35(13) . .
C10 C15 C26 121.03(13) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C16 114.76(19) . .
C18 C17 C5 112.53(17) . .
C16 C17 C5 110.85(15) . .
C16 C17 C18A 100.7(4) . .
C5 C17 C18A 107.4(4) . .
C18 C17 H17A 106.0 . .
C16 C17 H17A 106.0 . .
C5 C17 H17A 106.0 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C18A H18D 109.5 . .
C17 C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17 C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C9 C20 C21 112.19(13) . .
C9 C20 C19 110.15(15) . .
C21 C20 C19 110.35(15) . .
C9 C20 H20A 108.0 . .
C21 C20 H20A 108.0 . .
C19 C20 H20A 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C11 C23 C24 110.82(12) . .
C11 C23 C22 111.38(13) . .
C24 C23 C22 110.89(14) . .
C11 C23 H23A 107.9 . .
C24 C23 H23A 107.9 . .
C22 C23 H23A 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C15 C26 C27 110.36(13) . .
C15 C26 C25 113.72(14) . .
C27 C26 C25 108.22(14) . .
C15 C26 H26A 108.1 . .
C27 C26 H26A 108.1 . .
C25 C26 H26A 108.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si3 C28 H28A 109.5 . .
Si3 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si3 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si3 C29 H29A 109.5 . .
Si3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si3 C30 H30A 109.5 . .
Si3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si3 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.9019(16) .
Cu1 Te1 2.4238(9) .
Te1 Si3 2.4870(13) .
Si3 C29 1.867(2) .
Si3 C28 1.8716(18) .
Si3 C30 1.876(2) .
N1 C1 1.3582(18) .
N1 C2 1.381(2) .
N1 C4 1.4391(19) .
N2 C1 1.3555(18) .
N2 C3 1.3895(19) .
N2 C10 1.4390(19) .
C2 C3 1.349(2) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C4 C5 1.398(2) .
C4 C9 1.399(2) .
C5 C6 1.389(2) .
C5 C17 1.527(2) .
C6 C7 1.389(2) .
C6 H6A 0.9500 .
C7 C8 1.383(2) .
C7 H7A 0.9500 .
C8 C9 1.394(2) .
C8 H8A 0.9500 .
C9 C20 1.519(2) .
C10 C11 1.399(2) .
C10 C15 1.4135(19) .
C11 C12 1.402(2) .
C11 C23 1.524(2) .
C12 C13 1.389(2) .
C12 H12A 0.9500 .
C13 C14 1.389(2) .
C13 H13A 0.9500 .
C14 C15 1.389(2) .
C14 H14A 0.9500 .
C15 C26 1.525(2) .
C16 C17 1.521(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.512(3) .
C17 C18A 1.550(5) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19 C20 1.529(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.522(2) .
C20 H20A 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.531(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.530(2) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.538(2) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.528(3) .
C26 H26A 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 N2 C1 N1 0.61(15) . . . .
C10 N2 C1 N1 177.26(12) . . . .
C3 N2 C1 Cu1 -177.22(10) . . . .
C10 N2 C1 Cu1 -0.6(2) . . . .
C2 N1 C1 N2 -0.58(15) . . . .
C4 N1 C1 N2 179.40(12) . . . .
C2 N1 C1 Cu1 177.37(10) . . . .
C4 N1 C1 Cu1 -2.66(18) . . . .
C1 N1 C2 C3 0.33(16) . . . .
C4 N1 C2 C3 -179.64(13) . . . .
N1 C2 C3 N2 0.05(16) . . . .
C1 N2 C3 C2 -0.43(16) . . . .
C10 N2 C3 C2 -177.03(13) . . . .
C1 N1 C4 C5 89.63(17) . . . .
C2 N1 C4 C5 -90.40(18) . . . .
C1 N1 C4 C9 -88.57(17) . . . .
C2 N1 C4 C9 91.40(17) . . . .
C9 C4 C5 C6 0.8(2) . . . .
N1 C4 C5 C6 -177.31(13) . . . .
C9 C4 C5 C17 179.74(14) . . . .
N1 C4 C5 C17 1.6(2) . . . .
C4 C5 C6 C7 0.3(2) . . . .
C17 C5 C6 C7 -178.62(15) . . . .
C5 C6 C7 C8 -1.1(3) . . . .
C6 C7 C8 C9 0.8(3) . . . .
C7 C8 C9 C4 0.3(2) . . . .
C7 C8 C9 C20 178.93(15) . . . .
C5 C4 C9 C8 -1.1(2) . . . .
N1 C4 C9 C8 177.00(13) . . . .
C5 C4 C9 C20 -179.69(14) . . . .
N1 C4 C9 C20 -1.6(2) . . . .
C1 N2 C10 C11 -101.10(16) . . . .
C3 N2 C10 C11 75.10(18) . . . .
C1 N2 C10 C15 78.36(17) . . . .
C3 N2 C10 C15 -105.45(16) . . . .
C15 C10 C11 C12 1.0(2) . . . .
N2 C10 C11 C12 -179.57(13) . . . .
C15 C10 C11 C23 -178.09(13) . . . .
N2 C10 C11 C23 1.3(2) . . . .
C10 C11 C12 C13 -0.6(2) . . . .
C23 C11 C12 C13 178.52(15) . . . .
C11 C12 C13 C14 -0.1(3) . . . .
C12 C13 C14 C15 0.5(3) . . . .
C13 C14 C15 C10 -0.1(2) . . . .
C13 C14 C15 C26 178.23(15) . . . .
C11 C10 C15 C14 -0.7(2) . . . .
N2 C10 C15 C14 179.92(13) . . . .
C11 C10 C15 C26 -179.01(14) . . . .
N2 C10 C15 C26 1.6(2) . . . .
C6 C5 C17 C18 -62.2(3) . . . .
C4 C5 C17 C18 118.9(2) . . . .
C6 C5 C17 C16 67.8(2) . . . .
C4 C5 C17 C16 -111.10(19) . . . .
C6 C5 C17 C18A -41.3(4) . . . .
C4 C5 C17 C18A 139.8(4) . . . .
C8 C9 C20 C21 53.9(2) . . . .
C4 C9 C20 C21 -127.60(16) . . . .
C8 C9 C20 C19 -69.5(2) . . . .
C4 C9 C20 C19 109.06(18) . . . .
C10 C11 C23 C24 -120.54(16) . . . .
C12 C11 C23 C24 60.39(19) . . . .
C10 C11 C23 C22 115.50(17) . . . .
C12 C11 C23 C22 -63.6(2) . . . .
C14 C15 C26 C27 -98.90(18) . . . .
C10 C15 C26 C27 79.35(18) . . . .
C14 C15 C26 C25 22.9(2) . . . .
C10 C15 C26 C25 -158.82(15) . . . .
