#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:26:40 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/82/7038242.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_7038242
loop_
_publ_author_name
'Álvarez, María'
'Álvarez, Eleuterio'
'Fructos, Manuel R.'
'Urbano, Juan'
'Pérez, Pedro J'
_publ_section_title
;
 Copper-induced ammonia N-H functionalization.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14628
_journal_page_last               14633
_journal_paper_doi               10.1039/c5dt04972e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C55 H57 B Cu N7, 3(C H2 Cl2)'
_chemical_formula_sum            'C58 H63 B Cl6 Cu N7'
_chemical_formula_weight         1145.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.1415(4)
_cell_length_b                   20.1415(4)
_cell_length_c                   24.6108(12)
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.48
_cell_volume                     8646.5(5)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74684
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+5.8522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2789
_reflns_number_total             3478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04972e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7038238--7038244.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7038242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.0172(3) 0.0160(4) 0.24309(2) 0.0493(4) Uani 0.333333 1 d PU . .
N1 N 0.09366(8) 0.07823(8) 0.19138(5) 0.0496(3) Uani 1 1 d U . .
N2 N 0.07651(8) 0.06667(8) 0.13720(5) 0.0558(4) Uani 1 1 d . . .
C1 C 0.16163(9) 0.14144(9) 0.19536(7) 0.0500(4) Uani 1 1 d . . .
C2 C 0.18869(11) 0.17112(11) 0.14349(8) 0.0666(5) Uani 1 1 d . . .
H2 H 0.2357 0.2159 0.1346 0.080 Uiso 1 1 calc R . .
C3 C 0.13339(12) 0.12226(12) 0.10854(8) 0.0658(5) Uani 1 1 d . . .
H3 H 0.1350 0.1269 0.0701 0.079 Uiso 1 1 calc R . .
C4 C 0.19641(9) 0.17262(9) 0.24900(7) 0.0518(4) Uani 1 1 d . . .
C5 C 0.25296(9) 0.15911(10) 0.27005(8) 0.0610(5) Uani 1 1 d . . .
C6 C 0.28457(10) 0.19058(12) 0.32017(10) 0.0751(6) Uani 1 1 d . . .
H6 H 0.3236 0.1822 0.33333345 0.090 Uiso 1 1 calc R . .
C7 C 0.26155(12) 0.23347(12) 0.34997(10) 0.0784(6) Uani 1 1 d . . .
C8 C 0.20583(12) 0.24570(11) 0.32816(10) 0.0743(6) Uani 1 1 d . . .
H8 H 0.1893 0.2752 0.3482 0.089 Uiso 1 1 calc R . .
C9 C 0.17299(10) 0.21671(9) 0.27825(8) 0.0589(4) Uani 1 1 d . . .
C10 C 0.27758(13) 0.10987(15) 0.23970(10) 0.0831(6) Uani 1 1 d . . .
H10A H 0.3145 0.1034 0.2618 0.125 Uiso 1 1 calc R . .
H10B H 0.3016 0.1347 0.2053 0.125 Uiso 1 1 calc R . .
H10C H 0.2327 0.0596 0.2324 0.125 Uiso 1 1 calc R . .
C11 C 0.29543(17) 0.26471(18) 0.40497(13) 0.1205(11) Uani 1 1 d . . .
H11A H 0.2652 0.2842 0.4231 0.181 Uiso 1 1 calc R . .
H11B H 0.3484 0.3065 0.4007 0.181 Uiso 1 1 calc R . .
H11C H 0.2947 0.2238 0.4270 0.181 Uiso 1 1 calc R . .
C12 C 0.11290(13) 0.23258(12) 0.25577(9) 0.0761(6) Uani 1 1 d . . .
H12A H 0.1007 0.2607 0.2828 0.114 Uiso 1 1 calc R . .
H12B H 0.0665 0.1840 0.2472 0.114 Uiso 1 1 calc R . .
H12C H 0.1323 0.2634 0.2226 0.114 Uiso 1 1 calc R . .
N3 N -0.0338(2) -0.0324(2) 0.31255(14) 0.0437(8) Uani 0.333333 1 d P . .
H3A H -0.0812 -0.0373 0.3130 0.052 Uiso 0.333333 1 d PR . .
H3B H -0.0422 -0.0813 0.3130 0.052 Uiso 0.333333 1 d PR . .
C13 C -0.02006(17) -0.01912(18) 0.37343(17) 0.0392(16) Uani 0.333333 1 d PDU .
.
C14 C 0.00652(16) 0.06551(16) 0.38700(16) 0.0389(15) Uani 0.333333 1 d PGDU . 1
C15 C 0.05534(17) 0.1029(2) 0.43035(17) 0.052(2) Uani 0.333333 1 d PGU . 1
H15 H 0.0754 0.0778 0.4510 0.063 Uiso 0.333333 1 d PG . 1
C16 C 0.0745(2) 0.1776(2) 0.4432(3) 0.063(2) Uani 0.333333 1 d PGU . 1
H16 H 0.1075 0.2030 0.4725 0.075 Uiso 0.333333 1 d PG . 1
C17 C 0.0448(2) 0.21490(17) 0.4127(4) 0.065(3) Uani 0.333333 1 d PGU . 1
H17 H 0.0577 0.2654 0.4214 0.078 Uiso 0.333333 1 d PG . 1
C18 C -0.0040(2) 0.17746(18) 0.3694(4) 0.075(3) Uani 0.333333 1 d PGU . 1
H18 H -0.0241 0.2027 0.3488 0.090 Uiso 0.333333 1 d PG . 1
C19 C -0.0232(2) 0.1028(2) 0.3565(3) 0.067(2) Uani 0.333333 1 d PGU . 1
H19 H -0.0562 0.0775 0.3272 0.080 Uiso 0.333333 1 d PG . 1
C14A C -0.09639(15) -0.07375(16) 0.40235(10) 0.0459(15) Uani 0.333333 1 d PGDU
. 2
C15A C -0.12774(17) -0.0482(2) 0.44180(16) 0.055(2) Uani 0.333333 1 d PGU . 2
H15A H -0.1010 0.0033 0.4531 0.066 Uiso 0.333333 1 d PG . 2
C16A C -0.19857(19) -0.0987(3) 0.4645(2) 0.067(2) Uani 0.333333 1 d PGU . 2
H16A H -0.2198 -0.0814 0.4912 0.081 Uiso 0.333333 1 d PG . 2
C17A C -0.23806(17) -0.1748(2) 0.4478(2) 0.0750(19) Uani 0.333333 1 d PGU . 2
H17A H -0.2860 -0.2089 0.4632 0.090 Uiso 0.333333 1 d PG . 2
C18A C -0.20671(16) -0.20037(18) 0.4084(2) 0.073(2) Uani 0.333333 1 d PGU . 2
H18A H -0.2334 -0.2518 0.3971 0.088 Uiso 0.333333 1 d PG . 2
C19A C -0.13588(17) -0.14986(16) 0.38564(17) 0.0591(17) Uani 0.333333 1 d PGU .
2
H19A H -0.1147 -0.1672 0.3590 0.071 Uiso 0.333333 1 d PG . 2
C14B C 0.04478(16) -0.03564(16) 0.3886(2) 0.0418(15) Uani 0.333333 1 d PGDU . 3
C15B C 0.03413(17) -0.0842(2) 0.4320(3) 0.060(2) Uani 0.333333 1 d PGU . 3
H15B H -0.0142 -0.1118 0.4486 0.072 Uiso 0.333333 1 d PG . 3
C16B C 0.09497(19) -0.0920(3) 0.4507(4) 0.079(3) Uani 0.333333 1 d PGU . 3
H16B H 0.0878 -0.1249 0.4801 0.095 Uiso 0.333333 1 d PG . 3
C17B C 0.16646(18) -0.0513(3) 0.4261(5) 0.074(3) Uani 0.333333 1 d PGU . 3
H17B H 0.2076 -0.0565 0.4388 0.089 Uiso 0.333333 1 d PG . 3
C18B C 0.17711(17) -0.0027(2) 0.3828(4) 0.061(2) Uani 0.333333 1 d PGU . 3
H18B H 0.2255 0.0249 0.3661 0.073 Uiso 0.333333 1 d PG . 3
C19B C 0.11627(18) 0.00512(18) 0.3640(2) 0.0544(18) Uani 0.333333 1 d PGU . 3
H19B H 0.1235 0.0380 0.33333347 0.065 Uiso 0.333333 1 d PG . 3
B1 B 0.0000 0.0000 0.11681(13) 0.0606(9) Uani 1 3 d S . .
H1 H 0.0000 0.0000 0.0762 0.073 Uiso 1 3 calc SR . .
Cl1A Cl 0.0530(2) 0.29919(16) 0.12553(12) 0.1525(13) Uani 0.60 1 d PDU A 1
Cl2A Cl 0.0241(2) 0.1973(2) 0.03684(11) 0.1068(10) Uani 0.60 1 d PDU A 1
C20A C 0.0018(6) 0.2085(5) 0.1022(4) 0.126(4) Uani 0.60 1 d PDU A 1
H20A H -0.0534 0.1921 0.1040 0.152 Uiso 0.60 1 calc PR A 1
H20B H 0.0106 0.1744 0.1264 0.152 Uiso 0.60 1 calc PR A 1
Cl1B Cl 0.0208(2) 0.2888(2) 0.13524(17) 0.1011(9) Uani 0.40 1 d PDU B 2
Cl2B Cl 0.0336(3) 0.2198(4) 0.0340(2) 0.1117(16) Uani 0.40 1 d PDU B 2
C20B C 0.0151(9) 0.2090(6) 0.1045(5) 0.112(4) Uani 0.40 1 d PDU B 2
H20C H -0.0368 0.1646 0.1106 0.135 Uiso 0.40 1 calc PR B 2
H20D H 0.0523 0.1974 0.1221 0.135 Uiso 0.40 1 calc PR B 2
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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
Cu1 Cu1 Cu1 60.000(2) 2 3
Cu1 Cu1 N3 99.5(4) 2 2
Cu1 Cu1 N3 81.4(8) 3 2
Cu1 Cu1 N3 80.1(8) 2 3
Cu1 Cu1 N3 98.8(5) 3 3
N3 Cu1 N3 37.3(2) 2 3
Cu1 Cu1 N1 133.0(11) 2 .
Cu1 Cu1 N1 126.9(14) 3 .
N3 Cu1 N1 126.9(3) 2 .
N3 Cu1 N1 131.7(2) 3 .
Cu1 Cu1 N3 64.4(4) 2 .
Cu1 Cu1 N3 63.7(4) 3 .
N3 Cu1 N3 35.16(18) 2 .
N3 Cu1 N3 35.13(18) 3 .
N1 Cu1 N3 161.7(2) . .
Cu1 Cu1 N1 41.5(12) 2 2
Cu1 Cu1 N1 86.7(16) 3 2
N3 Cu1 N1 138.3(4) 2 2
N3 Cu1 N1 107.1(5) 3 2
N1 Cu1 N1 91.8(2) . 2
N3 Cu1 N1 104.4(3) . 2
Cu1 Cu1 N1 79.0(16) 2 3
Cu1 Cu1 N1 36.6(9) 3 3
N3 Cu1 N1 109.2(5) 2 3
N3 Cu1 N1 135.0(3) 3 3
N1 Cu1 N1 90.6(3) . 3
N3 Cu1 N1 100.0(3) . 3
N1 Cu1 N1 81.66(5) 2 3
C1 N1 N2 106.67(13) . .
C1 N1 Cu1 133.51(12) . .
N2 N1 Cu1 119.12(11) . .
C1 N1 Cu1 142.0(2) . 3
N2 N1 Cu1 111.31(18) . 3
C1 N1 Cu1 140.8(2) . 2
N2 N1 Cu1 110.06(16) . 2
C3 N2 N1 109.55(15) . .
C3 N2 B1 128.74(18) . .
N1 N2 B1 121.65(15) . .
N1 C1 C2 109.70(16) . .
N1 C1 C4 121.03(13) . .
C2 C1 C4 129.21(16) . .
C3 C2 C1 105.34(16) . .
C3 C2 H2 127.3 . .
C1 C2 H2 127.3 . .
N2 C3 C2 108.74(16) . .
N2 C3 H3 125.6 . .
C2 C3 H3 125.6 . .
C9 C4 C5 120.05(17) . .
C9 C4 C1 119.44(15) . .
C5 C4 C1 120.51(16) . .
C6 C5 C4 118.26(18) . .
C6 C5 C10 120.90(18) . .
C4 C5 C10 120.82(19) . .
C7 C6 C5 122.56(19) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C8 C7 C6 117.8(2) . .
C8 C7 C11 121.1(2) . .
C6 C7 C11 121.1(2) . .
C7 C8 C9 122.3(2) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C8 C9 C4 119.06(17) . .
C8 C9 C12 120.30(18) . .
C4 C9 C12 120.64(17) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 N3 N3 60.000(1) 3 2
N3 N3 C13 81.04(17) 3 .
N3 N3 C13 81.15(17) 2 .
N3 N3 C13 71.0(2) 3 2
N3 N3 C13 58.60(15) 2 2
N3 N3 C13 58.53(15) 3 3
N3 N3 C13 70.79(19) 2 3
N3 N3 Cu1 81.0(2) 3 3
N3 N3 Cu1 71.6(4) 2 3
C13 N3 Cu1 152.3(5) . 3
C13 N3 Cu1 130.0(4) 2 3
C13 N3 Cu1 134.6(4) 3 3
N3 N3 Cu1 71.0(4) 3 2
N3 N3 Cu1 80.7(2) 2 2
C13 N3 Cu1 151.6(5) . 2
C13 N3 Cu1 134.3(4) 2 2
C13 N3 Cu1 129.3(4) 3 2
N3 N3 C14 104.3(2) 3 2
N3 N3 C14 106.48(16) 2 2
C13 N3 C14 49.33(14) 2 2
C13 N3 C14 48.4(2) 3 2
Cu1 N3 C14 172.8(3) 3 2
Cu1 N3 C14 168.4(3) 2 2
N3 N3 Cu1 64.2(2) 3 .
N3 N3 Cu1 63.9(2) 2 .
C13 N3 Cu1 139.3(2) . .
C13 N3 Cu1 119.0(2) 2 .
C13 N3 Cu1 119.0(2) 3 .
C14 N3 Cu1 167.4(2) 2 .
N3 N3 H3A 97.4 3 .
N3 N3 H3A 157.3 2 .
C13 N3 H3A 95.4 . .
C13 N3 H3A 116.1 2 .
C13 N3 H3A 97.7 3 .
Cu1 N3 H3A 107.6 3 .
Cu1 N3 H3A 93.1 2 .
C14 N3 H3A 76.9 2 .
Cu1 N3 H3A 108.8 . .
N3 N3 H3B 157.4 3 .
N3 N3 H3B 97.4 2 .
C13 N3 H3B 95.6 . .
C13 N3 H3B 97.5 2 .
C13 N3 H3B 116.2 3 .
Cu1 N3 H3B 93.0 3 .
Cu1 N3 H3B 108.2 2 .
C14 N3 H3B 80.3 2 .
Cu1 N3 H3B 108.3 . .
H3A N3 H3B 105.2 . .
C13 C13 C13 60.000(2) 3 2
C13 C13 C14 140.6(10) 3 2
C13 C13 C14 147.0(9) 2 2
C13 C13 C14B 115.8(8) 3 3
C13 C13 C14B 160.4(2) 2 3
C13 C13 C14 79.4(6) 3 3
C14 C13 C14 124.3(5) 2 3
C14B C13 C14 143.9(4) 3 3
C13 C13 N3 99.0(2) 3 .
C13 C13 N3 98.8(2) 2 .
C14 C13 N3 100.9(4) 2 .
C14B C13 N3 100.8(4) 3 .
C14 C13 N3 109.2(3) 3 .
C13 C13 C14A 130.0(6) 3 .
C13 C13 C14A 148.4(4) 2 .
C14 C13 C14A 127.2(3) 3 .
N3 C13 C14A 107.4(2) . .
C13 C13 C14B 98.4(7) 3 .
C14 C13 C14B 107.5(4) 2 .
C14B C13 C14B 131.2(3) 3 .
N3 C13 C14B 107.3(4) . .
C14A C13 C14B 112.45(17) . .
C13 C13 C14 74.9(7) 2 .
C14 C13 C14 121.7(5) 2 .
C14B C13 C14 97.7(2) 3 .
C14 C13 C14 90.70(18) 3 .
N3 C13 C14 109.8(3) . .
C14A C13 C14 111.00(17) . .
C14B C13 C14 108.72(16) . .
C13 C13 N3 58.6(2) 3 3
C13 C13 N3 79.0(3) 2 3
C14 C13 N3 131.8(5) 2 3
C14B C13 N3 116.3(4) 3 3
C14 C13 N3 99.6(2) 3 3
C14A C13 N3 132.6(3) . 3
C14B C13 N3 111.0(3) . 3
C14 C13 N3 70.9(2) . 3
C13 C13 N3 78.7(3) 3 2
C13 C13 N3 58.49(19) 2 2
C14 C13 N3 135.6(5) 2 2
C14B C13 N3 141.1(4) 3 2
C14 C13 N3 71.4(2) 3 2
C14A C13 N3 144.8(3) . 2
C14B C13 N3 76.4(3) . 2
C14 C13 N3 96.7(2) . 2
C13 C13 C14B 59.2(6) 2 2
C14 C13 C14B 133.9(5) 2 2
C14B C13 C14B 112.1(3) 3 2
C14 C13 C14B 75.4(2) 3 2
N3 C13 C14B 111.2(3) . 2
C14A C13 C14B 123.2(2) . 2
C14B C13 C14B 93.85(19) . 2
N3 C13 C14B 70.9(2) 3 2
N3 C13 C14B 88.5(2) 2 2
C13 C14 C15 121.0(4) 3 .
C13 C14 C19 117.8(4) 3 .
C15 C14 C19 120.0 . .
C15 C14 C13 105.21(16) . 2
C19 C14 C13 131.56(18) . 2
C15 C14 C13 121.66(14) . .
C19 C14 C13 118.24(14) . .
C13 C14 N3 50.9(3) 3 3
C15 C14 N3 144.74(19) . 3
C19 C14 N3 72.5(2) . 3
C13 C14 N3 60.2(2) 2 3
C13 C14 N3 59.8(2) . 3
C14 C15 C16 120.0 . .
C16 C15 C13 142.26(17) . 3
C13 C15 H15 97.4 3 .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C19 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 C13 143.45(15) . 3
C13 C19 H19 96.2 3 .
C15A C14A C19A 120.0 . .
C15A C14A C13 122.15(11) . .
C19A C14A C13 117.77(11) . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A H16A 120.0 . .
C15A C16A H16A 120.0 . .
C16A C17A C18A 120.0 . .
C16A C17A H17A 120.0 . .
C18A C17A H17A 120.0 . .
C17A C18A C19A 120.0 . .
C17A C18A H18A 120.0 . .
C19A C18A H18A 120.0 . .
C18A C19A C14A 120.0 . .
C18A C19A H19A 120.0 . .
C14A C19A H19A 120.0 . .
C13 C14B C19B 98.7(2) 2 .
C13 C14B C15B 137.5(2) 2 .
C19B C14B C15B 120.0 . .
C19B C14B C13 120.30(10) . .
C15B C14B C13 119.17(11) . .
C19B C14B C13 103.30(19) . 3
C15B C14B C13 130.85(18) . 3
C16B C15B C14B 120.0 . .
C15B C16B C17B 120.0 . .
C16B C17B C18B 120.0 . .
C19B C18B C17B 120.0 . .
C18B C19B C14B 120.0 . .
C18B C19B C13 152.14(17) . 2
C13 C19B H19B 86.0 2 .
N2 B1 N2 109.87(12) . 2
N2 B1 N2 109.87(12) . 3
N2 B1 N2 109.87(12) 2 3
N2 B1 H1 109.1 . .
N2 B1 H1 109.1 2 .
N2 B1 H1 109.1 3 .
Cl1A C20A Cl2A 113.7(5) . .
Cl1A C20A H20A 108.8 . .
Cl2A C20A H20A 108.8 . .
Cl1A C20A H20B 108.8 . .
Cl2A C20A H20B 108.8 . .
H20A C20A H20B 107.7 . .
Cl1B C20B Cl2B 113.8(6) . .
Cl1B C20B H20C 108.8 . .
Cl2B C20B H20C 108.8 . .
Cl1B C20B H20D 108.8 . .
Cl2B C20B H20D 108.8 . .
H20C C20B H20D 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 0.5793(12) 2
Cu1 Cu1 0.5793(12) 3
Cu1 N3 1.801(5) 2
Cu1 N3 1.808(5) 3
Cu1 N1 1.9060(18) .
Cu1 N3 1.981(3) .
Cu1 N1 2.301(9) 2
Cu1 N1 2.340(8) 3
N1 C1 1.327(2) .
N1 N2 1.3679(19) .
N1 Cu1 2.301(9) 3
N1 Cu1 2.340(8) 2
N2 C3 1.335(2) .
N2 B1 1.5364(18) .
C1 C2 1.399(2) .
C1 C4 1.479(2) .
C2 C3 1.361(3) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C9 1.396(3) .
C4 C5 1.396(2) .
C5 C6 1.387(3) .
C5 C10 1.510(3) .
C6 C7 1.378(3) .
C6 H6 0.9500 .
C7 C8 1.373(3) .
C7 C11 1.505(3) .
C8 C9 1.379(3) .
C8 H8 0.9500 .
C9 C12 1.503(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
N3 N3 1.155(6) 3
N3 N3 1.155(6) 2
N3 C13 1.523(5) .
N3 C13 1.762(5) 2
N3 C13 1.764(5) 3
N3 Cu1 1.801(5) 3
N3 Cu1 1.808(5) 2
N3 C14 1.926(5) 2
N3 H3A 0.9100 .
N3 H3B 0.9100 .
C13 C13 0.684(4) 3
C13 C13 0.684(4) 2
C13 C14 0.927(4) 2
C13 C14B 1.121(7) 3
C13 C14 1.519(8) 3
C13 C14A 1.5457(18) .
C13 C14B 1.5462(19) .
C13 C14 1.5463(18) .
C13 N3 1.762(5) 3
C13 N3 1.764(5) 2
C13 C14B 1.780(7) 2
C14 C13 0.927(4) 3
C14 C15 1.3900 .
C14 C19 1.3900 .
C14 C13 1.519(8) 2
C14 N3 1.926(5) 3
C15 C16 1.3900 .
C15 C13 2.030(4) 3
C15 H15 0.9400 .
C16 C17 1.3900 .
C16 H16 0.9400 .
C17 C18 1.3900 .
C17 H17 0.9400 .
C18 C19 1.3900 .
C18 H18 0.9400 .
C19 C13 1.998(6) 3
C19 H19 0.9400 .
C14A C15A 1.3900 .
C14A C19A 1.3900 .
C15A C16A 1.3900 .
C15A H15A 0.9400 .
C16A C17A 1.3900 .
C16A H16A 0.9400 .
C17A C18A 1.3900 .
C17A H17A 0.9400 .
C18A C19A 1.3900 .
C18A H18A 0.9400 .
C19A H19A 0.9400 .
C14B C13 1.121(8) 2
C14B C19B 1.3900 .
C14B C15B 1.3900 .
C14B C13 1.780(7) 3
C15B C16B 1.3900 .
C15B H15B 0.9400 .
C16B C17B 1.3900 .
C16B H16B 0.9400 .
C17B C18B 1.3900 .
C17B H17B 0.9400 .
C18B C19B 1.3900 .
C18B H18B 0.9400 .
C19B C13 1.913(5) 2
C19B H19B 0.9400 .
B1 N2 1.5364(18) 2
B1 N2 1.5364(18) 3
B1 H1 1.0000 .
Cl1A C20A 1.688(8) .
Cl2A C20A 1.716(8) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
Cl1B C20B 1.729(10) .
Cl2B C20B 1.765(12) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
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
Cu1 Cu1 N1 C1 138(3) 2 .
Cu1 Cu1 N1 C1 -141(2) 3 .
N3 Cu1 N1 C1 -31.9(11) 2 .
N3 Cu1 N1 C1 16.7(12) 3 .
N3 Cu1 N1 C1 -21(3) . .
N1 Cu1 N1 C1 131.7(2) 2 .
N1 Cu1 N1 C1 -146.7(2) 3 .
Cu1 Cu1 N1 N2 -31(3) 2 .
Cu1 Cu1 N1 N2 50(3) 3 .
N3 Cu1 N1 N2 159.2(5) 2 .
N3 Cu1 N1 N2 -152.3(6) 3 .
N3 Cu1 N1 N2 170(2) . .
N1 Cu1 N1 N2 -37.3(5) 2 .
N1 Cu1 N1 N2 44.4(5) 3 .
Cu1 Cu1 N1 Cu1 -81.1(5) 2 3
N3 Cu1 N1 Cu1 109(3) 2 3
N3 Cu1 N1 Cu1 158(3) 3 3
N3 Cu1 N1 Cu1 120(5) . 3
N1 Cu1 N1 Cu1 -87(2) 2 3
N1 Cu1 N1 Cu1 -6(2) 3 3
Cu1 Cu1 N1 Cu1 81.1(5) 3 2
N3 Cu1 N1 Cu1 -170(4) 2 2
N3 Cu1 N1 Cu1 -121(4) 3 2
N3 Cu1 N1 Cu1 -159(5) . 2
N1 Cu1 N1 Cu1 -6(3) 2 2
N1 Cu1 N1 Cu1 76(3) 3 2
C1 N1 N2 C3 -0.04(19) . .
Cu1 N1 N2 C3 171.6(4) . .
Cu1 N1 N2 C3 -178.9(2) 3 .
Cu1 N1 N2 C3 165.9(3) 2 .
C1 N1 N2 B1 -177.50(12) . .
Cu1 N1 N2 B1 -5.9(5) . .
Cu1 N1 N2 B1 3.7(2) 3 .
Cu1 N1 N2 B1 -11.6(3) 2 .
N2 N1 C1 C2 0.08(18) . .
Cu1 N1 C1 C2 -169.8(5) . .
Cu1 N1 C1 C2 178.3(3) 3 .
Cu1 N1 C1 C2 -158.8(3) 2 .
N2 N1 C1 C4 177.49(14) . .
Cu1 N1 C1 C4 7.6(6) . .
Cu1 N1 C1 C4 -4.3(4) 3 .
Cu1 N1 C1 C4 18.7(4) 2 .
N1 C1 C2 C3 -0.1(2) . .
C4 C1 C2 C3 -177.23(17) . .
N1 N2 C3 C2 0.0(2) . .
B1 N2 C3 C2 177.21(14) . .
C1 C2 C3 N2 0.1(2) . .
N1 C1 C4 C9 -80.8(2) . .
C2 C1 C4 C9 96.1(2) . .
N1 C1 C4 C5 100.10(18) . .
C2 C1 C4 C5 -83.1(2) . .
C9 C4 C5 C6 -0.1(2) . .
C1 C4 C5 C6 179.05(16) . .
C9 C4 C5 C10 178.40(17) . .
C1 C4 C5 C10 -2.5(2) . .
C4 C5 C6 C7 0.9(3) . .
C10 C5 C6 C7 -177.6(2) . .
C5 C6 C7 C8 -0.9(3) . .
C5 C6 C7 C11 178.1(2) . .
C6 C7 C8 C9 0.0(3) . .
C11 C7 C8 C9 -179.0(2) . .
C7 C8 C9 C4 0.8(3) . .
C7 C8 C9 C12 -179.2(2) . .
C5 C4 C9 C8 -0.7(3) . .
C1 C4 C9 C8 -179.85(16) . .
C5 C4 C9 C12 179.20(17) . .
C1 C4 C9 C12 0.1(2) . .
Cu1 Cu1 N3 N3 -111(2) 2 3
Cu1 Cu1 N3 N3 -178(2) 3 3
N3 Cu1 N3 N3 67.57(6) 2 3
N1 Cu1 N3 N3 52(2) . 3
N1 Cu1 N3 N3 -99.3(5) 2 3
N1 Cu1 N3 N3 176.8(5) 3 3
Cu1 Cu1 N3 N3 -178(2) 2 2
Cu1 Cu1 N3 N3 114(2) 3 2
N3 Cu1 N3 N3 -67.57(6) 3 2
N1 Cu1 N3 N3 -15(2) . 2
N1 Cu1 N3 N3 -166.9(5) 2 2
N1 Cu1 N3 N3 109.3(5) 3 2
Cu1 Cu1 N3 C13 -144.6(18) 2 .
Cu1 Cu1 N3 C13 147.8(18) 3 .
N3 Cu1 N3 C13 33.5(6) 2 .
N3 Cu1 N3 C13 -34.1(6) 3 .
N1 Cu1 N3 C13 18(3) . .
N1 Cu1 N3 C13 -133.4(5) 2 .
N1 Cu1 N3 C13 142.8(5) 3 .
Cu1 Cu1 N3 C13 -158(2) 2 2
Cu1 Cu1 N3 C13 135(2) 3 2
N3 Cu1 N3 C13 20.6(4) 2 2
N3 Cu1 N3 C13 -47.0(4) 3 2
N1 Cu1 N3 C13 5(2) . 2
N1 Cu1 N3 C13 -146.3(3) 2 2
N1 Cu1 N3 C13 129.9(3) 3 2
Cu1 Cu1 N3 C13 -132(2) 2 3
Cu1 Cu1 N3 C13 161(2) 3 3
N3 Cu1 N3 C13 46.3(4) 2 3
N3 Cu1 N3 C13 -21.3(4) 3 3
N1 Cu1 N3 C13 31(2) . 3
N1 Cu1 N3 C13 -120.6(3) 2 3
N1 Cu1 N3 C13 155.5(3) 3 3
Cu1 Cu1 N3 Cu1 67.57(6) 2 3
N3 Cu1 N3 Cu1 -114(2) 2 3
N3 Cu1 N3 Cu1 178(2) 3 3
N1 Cu1 N3 Cu1 -129(4) . 3
N1 Cu1 N3 Cu1 78.8(19) 2 3
N1 Cu1 N3 Cu1 -5.0(19) 3 3
Cu1 Cu1 N3 Cu1 -67.57(6) 3 2
N3 Cu1 N3 Cu1 178(2) 2 2
N3 Cu1 N3 Cu1 111(2) 3 2
N1 Cu1 N3 Cu1 163(4) . 2
N1 Cu1 N3 Cu1 11.3(18) 2 2
N1 Cu1 N3 Cu1 -72.6(18) 3 2
Cu1 Cu1 N3 C14 -136.1(13) 2 2
Cu1 Cu1 N3 C14 156.3(13) 3 2
N3 Cu1 N3 C14 42.0(19) 2 2
N3 Cu1 N3 C14 -25.6(19) 3 2
N1 Cu1 N3 C14 27(4) . 2
N1 Cu1 N3 C14 -124.9(17) 2 2
N1 Cu1 N3 C14 151.3(17) 3 2
N3 N3 C13 C13 -0.4(8) 3 3
N3 N3 C13 C13 60.4(8) 2 3
C13 N3 C13 C13 60.81(2) 2 3
Cu1 N3 C13 C13 49.6(12) 3 3
Cu1 N3 C13 C13 9.7(12) 2 3
C14 N3 C13 C13 -145.8(12) 2 3
Cu1 N3 C13 C13 30.3(12) . 3
N3 N3 C13 C13 -61.2(8) 3 2
N3 N3 C13 C13 -0.4(8) 2 2
C13 N3 C13 C13 -60.81(2) 3 2
Cu1 N3 C13 C13 -11.2(12) 3 2
Cu1 N3 C13 C13 -51.1(12) 2 2
C14 N3 C13 C13 153.4(12) 2 2
Cu1 N3 C13 C13 -30.5(12) . 2
N3 N3 C13 C14 145.4(6) 3 2
N3 N3 C13 C14 -153.8(6) 2 2
C13 N3 C13 C14 -153.4(12) 2 2
C13 N3 C13 C14 145.8(12) 3 2
Cu1 N3 C13 C14 -164.6(6) 3 2
Cu1 N3 C13 C14 155.5(6) 2 2
Cu1 N3 C13 C14 176.1(7) . 2
N3 N3 C13 C14B 118.1(4) 3 3
N3 N3 C13 C14B 179.0(4) 2 3
C13 N3 C13 C14B 179.4(10) 2 3
C13 N3 C13 C14B 118.6(10) 3 3
Cu1 N3 C13 C14B 168.2(6) 3 3
Cu1 N3 C13 C14B 128.3(6) 2 3
C14 N3 C13 C14B -27.2(4) 2 3
Cu1 N3 C13 C14B 148.9(7) . 3
N3 N3 C13 C14 -82.2(4) 3 3
N3 N3 C13 C14 -21.4(4) 2 3
C13 N3 C13 C14 -21.0(7) 2 3
C13 N3 C13 C14 -81.8(7) 3 3
Cu1 N3 C13 C14 -32.2(8) 3 3
Cu1 N3 C13 C14 -72.1(7) 2 3
C14 N3 C13 C14 132.4(6) 2 3
Cu1 N3 C13 C14 -51.5(8) . 3
N3 N3 C13 C14A 136.6(3) 3 .
N3 N3 C13 C14A -162.6(3) 2 .
C13 N3 C13 C14A -162.2(9) 2 .
C13 N3 C13 C14A 137.0(9) 3 .
Cu1 N3 C13 C14A -173.4(6) 3 .
Cu1 N3 C13 C14A 146.7(6) 2 .
C14 N3 C13 C14A -8.8(4) 2 .
Cu1 N3 C13 C14A 167.3(7) . .
N3 N3 C13 C14B -102.2(4) 3 .
N3 N3 C13 C14B -41.4(4) 2 .
C13 N3 C13 C14B -41.0(7) 2 .
C13 N3 C13 C14B -101.8(7) 3 .
Cu1 N3 C13 C14B -52.2(7) 3 .
Cu1 N3 C13 C14B -92.1(7) 2 .
C14 N3 C13 C14B 112.4(5) 2 .
Cu1 N3 C13 C14B -71.5(7) . .
N3 N3 C13 C14 15.8(4) 3 .
N3 N3 C13 C14 76.6(4) 2 .
C13 N3 C13 C14 77.0(7) 2 .
C13 N3 C13 C14 16.2(7) 3 .
Cu1 N3 C13 C14 65.8(7) 3 .
Cu1 N3 C13 C14 25.9(7) 2 .
C14 N3 C13 C14 -129.6(6) 2 .
Cu1 N3 C13 C14 46.5(7) . .
N3 N3 C13 N3 60.81(2) 2 3
C13 N3 C13 N3 61.2(8) 2 3
C13 N3 C13 N3 0.4(8) 3 3
Cu1 N3 C13 N3 50.0(5) 3 3
Cu1 N3 C13 N3 10.1(5) 2 3
C14 N3 C13 N3 -145.4(6) 2 3
Cu1 N3 C13 N3 30.7(6) . 3
N3 N3 C13 N3 -60.81(2) 3 2
C13 N3 C13 N3 0.4(8) 2 2
C13 N3 C13 N3 -60.4(8) 3 2
Cu1 N3 C13 N3 -10.8(5) 3 2
Cu1 N3 C13 N3 -50.7(4) 2 2
C14 N3 C13 N3 153.8(6) 2 2
Cu1 N3 C13 N3 -30.1(6) . 2
N3 N3 C13 C14B -0.9(4) 3 2
N3 N3 C13 C14B 59.9(4) 2 2
C13 N3 C13 C14B 60.3(5) 2 2
C13 N3 C13 C14B -0.5(5) 3 2
Cu1 N3 C13 C14B 49.1(8) 3 2
Cu1 N3 C13 C14B 9.2(8) 2 2
C14 N3 C13 C14B -146.3(7) 2 2
Cu1 N3 C13 C14B 29.8(8) . 2
C13 C13 C14 C13 36.4(12) 2 3
C14 C13 C14 C13 -174.9(16) 2 3
C14B C13 C14 C13 -162.1(15) 3 3
C14 C13 C14 C13 53.0(15) 3 3
N3 C13 C14 C13 -57.7(13) . 3
C14A C13 C14 C13 -176.3(14) . 3
C14B C13 C14 C13 59.5(15) . 3
N3 C13 C14 C13 -46.9(13) 3 3
N3 C13 C14 C13 -18.3(13) 2 3
C14B C13 C14 C13 40.3(13) 2 3
C13 C13 C14 C15 -91.8(14) 3 .
C13 C13 C14 C15 -55.3(2) 2 .
C14 C13 C14 C15 93.3(5) 2 .
C14B C13 C14 C15 106.1(2) 3 .
C14 C13 C14 C15 -38.7(3) 3 .
N3 C13 C14 C15 -149.4(3) . .
C14A C13 C14 C15 91.92(17) . .
C14B C13 C14 C15 -32.3(3) . .
N3 C13 C14 C15 -138.7(3) 3 .
N3 C13 C14 C15 -110.1(3) 2 .
C14B C13 C14 C15 -51.48(19) 2 .
C13 C13 C14 C19 91.9(15) 3 .
C13 C13 C14 C19 128.3(3) 2 .
C14 C13 C14 C19 -83.0(5) 2 .
C14B C13 C14 C19 -70.3(3) 3 .
C14 C13 C14 C19 144.9(2) 3 .
N3 C13 C14 C19 34.2(3) . .
C14A C13 C14 C19 -84.4(3) . .
C14B C13 C14 C19 151.37(15) . .
N3 C13 C14 C19 45.0(3) 3 .
N3 C13 C14 C19 73.5(3) 2 .
C14B C13 C14 C19 132.2(2) 2 .
C13 C13 C14 C13 -36.4(12) 3 2
C14 C13 C14 C13 148.7(6) 2 2
C14B C13 C14 C13 161.4(4) 3 2
C14 C13 C14 C13 16.6(3) 3 2
N3 C13 C14 C13 -94.08(18) . 2
C14A C13 C14 C13 147.3(3) . 2
C14B C13 C14 C13 23.1(3) . 2
N3 C13 C14 C13 -83.34(16) 3 2
N3 C13 C14 C13 -54.75(18) 2 2
C14B C13 C14 C13 3.87(14) 2 2
C13 C13 C14 N3 46.9(13) 3 3
C13 C13 C14 N3 83.34(16) 2 3
C14 C13 C14 N3 -128.0(7) 2 3
C14B C13 C14 N3 -115.2(4) 3 3
C14 C13 C14 N3 99.9(3) 3 3
N3 C13 C14 N3 -10.7(3) . 3
C14A C13 C14 N3 -129.4(3) . 3
C14B C13 C14 N3 106.4(3) . 3
N3 C13 C14 N3 28.6(2) 2 3
C14B C13 C14 N3 87.2(2) 2 3
C13 C14 C15 C16 167.4(4) 3 .
C19 C14 C15 C16 0.0 . .
C13 C14 C15 C16 161.95(18) 2 .
C13 C14 C15 C16 -176.30(11) . .
N3 C14 C15 C16 102.4(4) 3 .
C19 C14 C15 C13 -167.4(4) . 3
C13 C14 C15 C13 -5.4(5) 2 3
C13 C14 C15 C13 16.3(4) . 3
N3 C14 C15 C13 -65.0(7) 3 3
C14 C15 C16 C17 0.0 . .
C13 C15 C16 C17 8.0(3) 3 .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C14 0.0 . .
C17 C18 C19 C13 -8.4(3) . 3
C13 C14 C19 C18 -167.8(5) 3 .
C15 C14 C19 C18 0.0 . .
C13 C14 C19 C18 -156.5(2) 2 .
C13 C14 C19 C18 176.42(11) . .
N3 C14 C19 C18 -143.76(15) 3 .
C15 C14 C19 C13 167.8(5) . 3
C13 C14 C19 C13 11.3(5) 2 3
C13 C14 C19 C13 -15.8(5) . 3
N3 C14 C19 C13 24.0(4) 3 3
C13 C13 C14A C15A -11.3(6) 3 .
C13 C13 C14A C15A 85.5(12) 2 .
C14 C13 C14A C15A 176.7(19) 2 .
C14B C13 C14A C15A -57.7(4) 3 .
C14 C13 C14A C15A 98.2(3) 3 .
N3 C13 C14A C15A -129.8(4) . .
C14B C13 C14A C15A 112.30(14) . .
C14 C13 C14A C15A -9.7(3) . .
N3 C13 C14A C15A -92.6(5) 3 .
N3 C13 C14A C15A -149.5(5) 2 .
C14B C13 C14A C15A 1.4(3) 2 .
C13 C13 C14A C19A 165.3(5) 3 .
C13 C13 C14A C19A -98.0(12) 2 .
C14 C13 C14A C19A -6.7(19) 2 .
C14B C13 C14A C19A 118.9(3) 3 .
C14 C13 C14A C19A -85.3(4) 3 .
N3 C13 C14A C19A 46.8(4) . .
C14B C13 C14A C19A -71.1(3) . .
C14 C13 C14A C19A 166.84(15) . .
N3 C13 C14A C19A 84.0(4) 3 .
N3 C13 C14A C19A 27.1(6) 2 .
C14B C13 C14A C19A 177.9(2) 2 .
C19A C14A C15A C16A 0.0 . .
C13 C14A C15A C16A 176.51(15) . .
C14A C15A C16A C17A 0.0 . .
C15A C16A C17A C18A 0.0 . .
C16A C17A C18A C19A 0.0 . .
C17A C18A C19A C14A 0.0 . .
C15A C14A C19A C18A 0.0 . .
C13 C14A C19A C18A -176.66(14) . .
C13 C13 C14B C13 -18.9(3) 3 2
C14 C13 C14B C13 -168.9(6) 2 2
C14B C13 C14B C13 -154.4(5) 3 2
C14 C13 C14B C13 -15.3(8) 3 2
N3 C13 C14B C13 83.3(4) . 2
C14A C13 C14B C13 -158.7(4) . 2
C14 C13 C14B C13 -35.4(5) . 2
N3 C13 C14B C13 40.6(4) 3 2
N3 C13 C14B C13 57.2(4) 2 2
C14B C13 C14B C13 -30.3(5) 2 2
C13 C13 C14B C19B -43.9(3) 3 .
C13 C13 C14B C19B -24.9(4) 2 .
C14 C13 C14B C19B 166.2(4) 2 .
C14B C13 C14B C19B -179.3(3) 3 .
C14 C13 C14B C19B -40.2(7) 3 .
N3 C13 C14B C19B 58.4(2) . .
C14A C13 C14B C19B 176.31(13) . .
C14 C13 C14B C19B -60.4(3) . .
N3 C13 C14B C19B 15.7(3) 3 .
N3 C13 C14B C19B 32.2(2) 2 .
C14B C13 C14B C19B -55.2(2) 2 .
C13 C13 C14B C15B 127.8(2) 3 .
C13 C13 C14B C15B 146.7(4) 2 .
C14 C13 C14B C15B -22.2(5) 2 .
C14B C13 C14B C15B -7.7(4) 3 .
C14 C13 C14B C15B 131.4(7) 3 .
N3 C13 C14B C15B -130.0(2) . .
C14A C13 C14B C15B -12.0(3) . .
C14 C13 C14B C15B 111.27(14) . .
N3 C13 C14B C15B -172.7(2) 3 .
N3 C13 C14B C15B -156.13(18) 2 .
C14B C13 C14B C15B 116.39(9) 2 .
C13 C13 C14B C13 18.9(3) 2 3
C14 C13 C14B C13 -150.0(5) 2 3
C14B C13 C14B C13 -135.5(5) 3 3
C14 C13 C14B C13 3.7(9) 3 3
N3 C13 C14B C13 102.2(2) . 3
C14A C13 C14B C13 -139.8(4) . 3
C14 C13 C14B C13 -16.5(3) . 3
N3 C13 C14B C13 59.6(2) 3 3
N3 C13 C14B C13 76.1(2) 2 3
C14B C13 C14B C13 -11.4(3) 2 3
C13 C14B C15B C16B -152.8(4) 2 .
C19B C14B C15B C16B 0.0 . .
C13 C14B C15B C16B -171.66(14) . .
C13 C14B C15B C16B -148.3(2) 3 .
C14B C15B C16B C17B 0.0 . .
C15B C16B C17B C18B 0.0 . .
C16B C17B C18B C19B 0.0 . .
C17B C18B C19B C14B 0.0 . .
C17B C18B C19B C13 22.8(4) . 2
C13 C14B C19B C18B 161.8(3) 2 .
C15B C14B C19B C18B 0.0 . .
C13 C14B C19B C18B 171.57(16) . .
C13 C14B C19B C18B 155.87(14) 3 .
C15B C14B C19B C13 -161.8(3) . 2
C13 C14B C19B C13 9.8(2) . 2
C13 C14B C19B C13 -5.9(2) 3 2
C3 N2 B1 N2 -113.4(2) . 2
N1 N2 B1 N2 63.58(18) . 2
C3 N2 B1 N2 125.6(2) . 3
N1 N2 B1 N2 -57.42(19) . 3
