#------------------------------------------------------------------------------
#$Date: 2017-03-04 22:03:44 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119081.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_7119081
loop_
_publ_author_name
'Alexander S. Romanov'
'Dawei Di'
'Le Yang'
'Julio Fernandez-Cestau'
'Ciaran R. Becker'
'Charlotte E. James'
'Bonan Zhu'
'Mikko Linnolahti'
'Dan Credgington'
'Manfred Bochmann'
_publ_section_title
;
 Highly photoluminescent copper carbene complexes based on prompt rather
 than delayed fluorescence
;
_journal_name_full               Chem.Commun.
_journal_page_first              6379
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C27 H39 Cu I N, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.5 H40 Cl Cu I N'
_chemical_formula_weight         610.49
_chemical_melting_point          273
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.520(2)
_cell_angle_beta                 94.7980(10)
_cell_angle_gamma                94.4190(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1918(2)
_cell_length_b                   11.9685(2)
_cell_length_c                   20.7901(4)
_cell_measurement_reflns_used    25122
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.5560
_cell_measurement_theta_min      3.0990
_cell_volume                     2706.59(9)
_computing_cell_refinement
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_collection
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_reduction
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0237
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47637
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.7754
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                             
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
 Empirical absorption correction using spherical harmonics,   
  implemented in SCALE3 ABSPACK scaling algorithm.            
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0222
_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)+(0.0300P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                11265
_reflns_number_total             13045
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c6cc02349e2.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

2017-03-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C55 H80 Cl2 Cu2 I2 N2'
_cod_original_formula_weight         1220.99
_cod_original_formula_moiety         '2(C27 H39 Cu I N), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2706.59(8)
_cod_database_code               7119081
_solvent_exptl_crystal_recrystallization_method 'CH2Cl2, hexane'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1B I 0.397831(10) 0.386115(9) 0.167201(6) 0.01930(3) Uani 1 1 d . . .
I1A I -0.038274(11) -0.105007(10) 0.340106(7) 0.02532(4) Uani 1 1 d . . .
Cu1B Cu 0.602821(18) 0.462492(17) 0.163180(11) 0.01611(5) Uani 1 1 d . . .
Cu1A Cu 0.157283(19) -0.008361(18) 0.333605(11) 0.01776(5) Uani 1 1 d . . .
Cl2S Cl 0.17915(7) 0.73084(6) 0.52088(3) 0.05148(16) Uani 1 1 d . . .
Cl1S Cl 0.28167(10) 0.95277(6) 0.50525(4) 0.0783(3) Uani 1 1 d . . .
N1B N 0.85751(12) 0.47763(12) 0.17756(7) 0.0144(3) Uani 1 1 d . . .
N1A N 0.38934(12) 0.01646(11) 0.29187(7) 0.0138(3) Uani 1 1 d . . .
C1B C 0.76322(15) 0.52411(14) 0.15826(8) 0.0146(3) Uani 1 1 d . . .
C1A C 0.31298(15) 0.06535(14) 0.32994(8) 0.0142(3) Uani 1 1 d . . .
C6B C 0.84679(15) 0.26717(15) 0.16277(9) 0.0176(3) Uani 1 1 d . . .
C4B C 0.97987(15) 0.53532(15) 0.16940(9) 0.0185(3) Uani 1 1 d . . .
C14A C 0.26337(16) 0.02451(15) 0.16311(9) 0.0203(4) Uani 1 1 d . . .
H14A H 0.2981 0.0889 0.1983 0.024 Uiso 1 1 calc R . .
C25B C 0.74006(16) 0.73565(14) 0.16077(9) 0.0185(3) Uani 1 1 d . . .
H25A H 0.7552 0.7521 0.2090 0.022 Uiso 1 1 calc R . .
C10A C 0.37462(15) -0.19498(14) 0.26227(9) 0.0174(3) Uani 1 1 d . . .
C14B C 0.81835(16) 0.24775(15) 0.08827(9) 0.0211(4) Uani 1 1 d . . .
H14B H 0.8249 0.3226 0.0758 0.025 Uiso 1 1 calc R . .
C6A C 0.30335(15) -0.08492(14) 0.18112(9) 0.0168(3) Uani 1 1 d . . .
C4A C 0.51400(15) 0.07959(15) 0.29680(9) 0.0179(3) Uani 1 1 d . . .
C11A C 0.41525(17) -0.20642(15) 0.33212(10) 0.0229(4) Uani 1 1 d . . .
H11A H 0.4344 -0.1294 0.3596 0.028 Uiso 1 1 calc R . .
C17A C 0.31331(16) 0.27527(14) 0.33341(9) 0.0175(3) Uani 1 1 d . . .
H17A H 0.3224 0.2582 0.2861 0.021 Uiso 1 1 calc R . .
C23B C 0.60384(16) 0.71701(15) 0.14079(9) 0.0197(4) Uani 1 1 d . . .
H23A H 0.5695 0.6532 0.1577 0.024 Uiso 1 1 calc R . .
H23B H 0.5667 0.7848 0.1599 0.024 Uiso 1 1 calc R . .
C8A C 0.30289(16) -0.29109(15) 0.15034(10) 0.0228(4) Uani 1 1 d . . .
H8AA H 0.2889 -0.3583 0.1183 0.027 Uiso 1 1 calc R . .
C21B C 0.57758(16) 0.69236(15) 0.06580(9) 0.0212(4) Uani 1 1 d . . .
H21A H 0.4903 0.6788 0.0538 0.025 Uiso 1 1 calc R . .
C5A C 0.35555(14) -0.09029(14) 0.24406(8) 0.0146(3) Uani 1 1 d . . .
C2B C 0.80452(15) 0.62899(14) 0.13147(8) 0.0154(3) Uani 1 1 d . . .
C27A C 0.61203(16) 0.00217(16) 0.30943(10) 0.0232(4) Uani 1 1 d . . .
H27A H 0.6081 -0.0615 0.2728 0.035 Uiso 1 1 calc R . .
H27B H 0.5999 -0.0255 0.3489 0.035 Uiso 1 1 calc R . .
H27C H 0.6896 0.0450 0.3146 0.035 Uiso 1 1 calc R . .
C11B C 0.84078(16) 0.50019(16) 0.32035(9) 0.0216(4) Uani 1 1 d . . .
H11B H 0.8460 0.5614 0.2954 0.026 Uiso 1 1 calc R . .
C7B C 0.85888(15) 0.17287(15) 0.19179(10) 0.0212(4) Uani 1 1 d . . .
H7BA H 0.8576 0.1006 0.1649 0.025 Uiso 1 1 calc R . .
C10B C 0.85679(14) 0.38772(15) 0.27403(9) 0.0175(3) Uani 1 1 d . . .
C25A C 0.35024(17) 0.21193(15) 0.44044(9) 0.0213(4) Uani 1 1 d . . .
H25B H 0.3834 0.1544 0.4625 0.026 Uiso 1 1 calc R . .
C22A C 0.17948(16) 0.27761(15) 0.34362(9) 0.0207(4) Uani 1 1 d . . .
H22A H 0.1368 0.2035 0.3236 0.025 Uiso 1 1 calc R . .
H22B H 0.1456 0.3346 0.3222 0.025 Uiso 1 1 calc R . .
C22B C 0.63764(16) 0.58572(15) 0.03558(9) 0.0199(4) Uani 1 1 d . . .
H22C H 0.6044 0.5199 0.0512 0.024 Uiso 1 1 calc R . .
H22D H 0.6215 0.5701 -0.0121 0.024 Uiso 1 1 calc R . .
C5B C 0.85200(14) 0.37510(14) 0.20513(9) 0.0155(3) Uani 1 1 d . . .
C7A C 0.27866(16) -0.18775(15) 0.13469(9) 0.0212(4) Uani 1 1 d . . .
H7AA H 0.2452 -0.1866 0.0924 0.025 Uiso 1 1 calc R . .
C3B C 0.94129(15) 0.64784(15) 0.15417(10) 0.0202(4) Uani 1 1 d . . .
H3BA H 0.9856 0.6693 0.1196 0.024 Uiso 1 1 calc R . .
H3BB H 0.9575 0.7087 0.1932 0.024 Uiso 1 1 calc R . .
C2A C 0.37064(15) 0.18290(14) 0.36663(9) 0.0157(3) Uani 1 1 d . . .
C9A C 0.34801(16) -0.29425(15) 0.21372(10) 0.0212(4) Uani 1 1 d . . .
H9AA H 0.3610 -0.3646 0.2243 0.025 Uiso 1 1 calc R . .
C17B C 0.77443(16) 0.60536(15) 0.05511(9) 0.0181(3) Uani 1 1 d . . .
H17B H 0.8121 0.5374 0.0350 0.022 Uiso 1 1 calc R . .
C12B C 0.71432(18) 0.49238(19) 0.34391(10) 0.0301(5) Uani 1 1 d . . .
H12A H 0.6549 0.4750 0.3064 0.045 Uiso 1 1 calc R . .
H12B H 0.7017 0.5642 0.3713 0.045 Uiso 1 1 calc R . .
H12C H 0.7075 0.4330 0.3687 0.045 Uiso 1 1 calc R . .
C19A C 0.36268(17) 0.42221(15) 0.43869(10) 0.0254(4) Uani 1 1 d . . .
H19A H 0.4052 0.4975 0.4586 0.031 Uiso 1 1 calc R . .
C18B C 0.82278(17) 0.70883(16) 0.02803(10) 0.0248(4) Uani 1 1 d . . .
H18A H 0.8049 0.6933 -0.0196 0.030 Uiso 1 1 calc R . .
H18B H 0.9095 0.7220 0.0382 0.030 Uiso 1 1 calc R . .
C26A C 0.53470(17) 0.12301(17) 0.23430(10) 0.0263(4) Uani 1 1 d . . .
H26A H 0.5260 0.0595 0.1973 0.039 Uiso 1 1 calc R . .
H26B H 0.6144 0.1613 0.2387 0.039 Uiso 1 1 calc R . .
H26C H 0.4767 0.1756 0.2275 0.039 Uiso 1 1 calc R . .
C8B C 0.87269(15) 0.18370(16) 0.25946(10) 0.0230(4) Uani 1 1 d . . .
H8BA H 0.8853 0.1201 0.2777 0.028 Uiso 1 1 calc R . .
C18A C 0.37658(17) 0.39473(15) 0.36487(10) 0.0235(4) Uani 1 1 d . . .
H18C H 0.4614 0.3967 0.3582 0.028 Uiso 1 1 calc R . .
H18D H 0.3415 0.4518 0.3440 0.028 Uiso 1 1 calc R . .
C9B C 0.86767(16) 0.28944(16) 0.29986(9) 0.0217(4) Uani 1 1 d . . .
H9BA H 0.8716 0.2954 0.3453 0.026 Uiso 1 1 calc R . .
C3A C 0.50592(16) 0.17525(15) 0.35718(10) 0.0225(4) Uani 1 1 d . . .
H3AA H 0.5420 0.2476 0.3501 0.027 Uiso 1 1 calc R . .
H3AB H 0.5484 0.1579 0.3961 0.027 Uiso 1 1 calc R . .
C24A C 0.41653(18) 0.33066(16) 0.47154(10) 0.0255(4) Uani 1 1 d . . .
H24A H 0.4086 0.3484 0.5185 0.031 Uiso 1 1 calc R . .
H24B H 0.5016 0.3301 0.4656 0.031 Uiso 1 1 calc R . .
C27B C 1.06521(16) 0.55388(18) 0.23231(10) 0.0272(4) Uani 1 1 d . . .
H27D H 1.0791 0.4812 0.2429 0.041 Uiso 1 1 calc R . .
H27E H 1.0300 0.5997 0.2678 0.041 Uiso 1 1 calc R . .
H27F H 1.1403 0.5925 0.2259 0.041 Uiso 1 1 calc R . .
C21A C 0.16302(17) 0.30609(16) 0.41725(10) 0.0239(4) Uani 1 1 d . . .
H21B H 0.0771 0.3068 0.4231 0.029 Uiso 1 1 calc R . .
C16A C 0.3054(2) 0.04585(17) 0.09831(10) 0.0287(4) Uani 1 1 d . . .
H16A H 0.3913 0.0448 0.0999 0.043 Uiso 1 1 calc R . .
H16B H 0.2839 0.1192 0.0918 0.043 Uiso 1 1 calc R . .
H16C H 0.2676 -0.0130 0.0625 0.043 Uiso 1 1 calc R . .
C12A C 0.3124(2) -0.26789(18) 0.36018(11) 0.0321(5) Uani 1 1 d . . .
H12D H 0.2428 -0.2258 0.3594 0.048 Uiso 1 1 calc R . .
H12E H 0.3373 -0.2726 0.4048 0.048 Uiso 1 1 calc R . .
H12F H 0.2927 -0.3437 0.3339 0.048 Uiso 1 1 calc R . .
C16B C 0.90602(17) 0.17335(17) 0.05053(10) 0.0271(4) Uani 1 1 d . . .
H16D H 0.9873 0.2044 0.0661 0.041 Uiso 1 1 calc R . .
H16E H 0.8916 0.1724 0.0043 0.041 Uiso 1 1 calc R . .
H16F H 0.8940 0.0966 0.0577 0.041 Uiso 1 1 calc R . .
C23A C 0.21634(18) 0.21582(16) 0.45061(9) 0.0245(4) Uani 1 1 d . . .
H23C H 0.1733 0.1413 0.4321 0.029 Uiso 1 1 calc R . .
H23D H 0.2073 0.2341 0.4974 0.029 Uiso 1 1 calc R . .
C13B C 0.93615(18) 0.53196(18) 0.38011(10) 0.0300(4) Uani 1 1 d . . .
H13A H 1.0150 0.5339 0.3652 0.045 Uiso 1 1 calc R . .
H13B H 0.9285 0.4759 0.4071 0.045 Uiso 1 1 calc R . .
H13C H 0.9246 0.6059 0.4055 0.045 Uiso 1 1 calc R . .
C19B C 0.76403(18) 0.81567(16) 0.05911(10) 0.0270(4) Uani 1 1 d . . .
H19B H 0.7970 0.8817 0.0427 0.032 Uiso 1 1 calc R . .
C26B C 1.03594(17) 0.46269(17) 0.11283(10) 0.0271(4) Uani 1 1 d . . .
H26D H 1.0481 0.3892 0.1228 0.041 Uiso 1 1 calc R . .
H26E H 1.1120 0.5006 0.1072 0.041 Uiso 1 1 calc R . .
H26F H 0.9830 0.4526 0.0729 0.041 Uiso 1 1 calc R . .
C13A C 0.5277(2) -0.27127(18) 0.33463(12) 0.0355(5) Uani 1 1 d . . .
H13D H 0.5903 -0.2345 0.3151 0.053 Uiso 1 1 calc R . .
H13E H 0.5087 -0.3488 0.3107 0.053 Uiso 1 1 calc R . .
H13F H 0.5546 -0.2712 0.3797 0.053 Uiso 1 1 calc R . .
C24B C 0.79075(18) 0.83890(15) 0.13443(10) 0.0248(4) Uani 1 1 d . . .
H24C H 0.7543 0.9068 0.1541 0.030 Uiso 1 1 calc R . .
H24D H 0.8771 0.8525 0.1464 0.030 Uiso 1 1 calc R . .
C20B C 0.62765(18) 0.79581(17) 0.03970(11) 0.0282(4) Uani 1 1 d . . .
H20A H 0.6110 0.7814 -0.0079 0.034 Uiso 1 1 calc R . .
H20B H 0.5895 0.8633 0.0585 0.034 Uiso 1 1 calc R . .
C15B C 0.68809(17) 0.19414(18) 0.06900(11) 0.0298(5) Uani 1 1 d . . .
H15A H 0.6349 0.2406 0.0940 0.045 Uiso 1 1 calc R . .
H15B H 0.6808 0.1185 0.0781 0.045 Uiso 1 1 calc R . .
H15C H 0.6671 0.1898 0.0228 0.045 Uiso 1 1 calc R . .
C15A C 0.12561(18) 0.0220(2) 0.16066(11) 0.0335(5) Uani 1 1 d . . .
H15D H 0.1003 0.0089 0.2017 0.050 Uiso 1 1 calc R . .
H15E H 0.0892 -0.0384 0.1253 0.050 Uiso 1 1 calc R . .
H15F H 0.1012 0.0940 0.1534 0.050 Uiso 1 1 calc R . .
C20A C 0.22913(18) 0.42421(16) 0.44852(10) 0.0276(4) Uani 1 1 d . . .
H20C H 0.1953 0.4824 0.4280 0.033 Uiso 1 1 calc R . .
H20D H 0.2193 0.4427 0.4953 0.033 Uiso 1 1 calc R . .
C1S C 0.1499(3) 0.8693(2) 0.51284(14) 0.0603(8) Uani 1 1 d . . .
H1SA H 0.0932 0.8646 0.4742 0.072 Uiso 1 1 calc R . .
H1SB H 0.1131 0.9060 0.5512 0.072 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1B Cu1B I1B 178.66(5) . .
C1A Cu1A I1A 178.52(5) . .
C1B N1B C5B 124.01(14) . .
C1B N1B C4B 116.70(14) . .
C5B N1B C4B 119.29(13) . .
C1A N1A C5A 121.97(14) . .
C1A N1A C4A 116.93(13) . .
C5A N1A C4A 121.01(13) . .
N1B C1B C2B 108.94(14) . .
N1B C1B Cu1B 122.66(13) . .
C2B C1B Cu1B 128.38(12) . .
N1A C1A C2A 108.72(14) . .
N1A C1A Cu1A 121.64(12) . .
C2A C1A Cu1A 129.64(12) . .
C7B C6B C5B 117.31(16) . .
C7B C6B C14B 119.02(16) . .
C5B C6B C14B 123.46(16) . .
C27B C4B N1B 111.68(15) . .
C27B C4B C26B 109.47(15) . .
N1B C4B C26B 109.94(14) . .
C27B C4B C3B 112.34(15) . .
N1B C4B C3B 99.70(13) . .
C26B C4B C3B 113.42(16) . .
C6A C14A C16A 113.51(15) . .
C6A C14A C15A 109.64(16) . .
C16A C14A C15A 110.23(16) . .
C6A C14A H14A 107.8 . .
C16A C14A H14A 107.8 . .
C15A C14A H14A 107.8 . .
C23B C25B C24B 108.05(14) . .
C23B C25B C2B 111.75(14) . .
C24B C25B C2B 108.88(14) . .
C23B C25B H25A 109.4 . .
C24B C25B H25A 109.4 . .
C2B C25B H25A 109.4 . .
C9A C10A C5A 117.34(16) . .
C9A C10A C11A 118.47(16) . .
C5A C10A C11A 124.09(15) . .
C6B C14B C15B 109.39(16) . .
C6B C14B C16B 112.66(15) . .
C15B C14B C16B 110.66(15) . .
C6B C14B H14B 108.0 . .
C15B C14B H14B 108.0 . .
C16B C14B H14B 108.0 . .
C7A C6A C5A 117.49(16) . .
C7A C6A C14A 118.86(16) . .
C5A C6A C14A 123.45(15) . .
N1A C4A C26A 111.53(14) . .
N1A C4A C27A 111.00(14) . .
C26A C4A C27A 108.80(15) . .
N1A C4A C3A 99.65(13) . .
C26A C4A C3A 113.78(15) . .
C27A C4A C3A 111.89(15) . .
C10A C11A C13A 111.84(16) . .
C10A C11A C12A 109.63(16) . .
C13A C11A C12A 109.97(16) . .
C10A C11A H11A 108.4 . .
C13A C11A H11A 108.4 . .
C12A C11A H11A 108.4 . .
C22A C17A C18A 107.62(14) . .
C22A C17A C2A 110.92(14) . .
C18A C17A C2A 109.75(14) . .
C22A C17A H17A 109.5 . .
C18A C17A H17A 109.5 . .
C2A C17A H17A 109.5 . .
C21B C23B C25B 110.47(15) . .
C21B C23B H23A 109.6 . .
C25B C23B H23A 109.6 . .
C21B C23B H23B 109.6 . .
C25B C23B H23B 109.6 . .
H23A C23B H23B 108.1 . .
C9A C8A C7A 119.76(17) . .
C9A C8A H8AA 120.1 . .
C7A C8A H8AA 120.1 . .
C23B C21B C20B 109.19(16) . .
C23B C21B C22B 109.50(14) . .
C20B C21B C22B 109.72(16) . .
C23B C21B H21A 109.5 . .
C20B C21B H21A 109.5 . .
C22B C21B H21A 109.5 . .
C6A C5A C10A 122.12(15) . .
C6A C5A N1A 118.44(14) . .
C10A C5A N1A 119.44(15) . .
C1B C2B C3B 102.98(13) . .
C1B C2B C25B 111.87(14) . .
C3B C2B C25B 110.98(14) . .
C1B C2B C17B 110.36(13) . .
C3B C2B C17B 113.80(14) . .
C25B C2B C17B 106.94(13) . .
C4A C27A H27A 109.5 . .
C4A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C4A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C10B C11B C12B 108.74(16) . .
C10B C11B C13B 113.64(15) . .
C12B C11B C13B 109.79(16) . .
C10B C11B H11B 108.2 . .
C12B C11B H11B 108.2 . .
C13B C11B H11B 108.2 . .
C8B C7B C6B 121.79(17) . .
C8B C7B H7BA 119.1 . .
C6B C7B H7BA 119.1 . .
C9B C10B C5B 117.44(16) . .
C9B C10B C11B 119.18(16) . .
C5B C10B C11B 123.20(15) . .
C23A C25A C24A 108.37(15) . .
C23A C25A C2A 112.10(14) . .
C24A C25A C2A 108.57(16) . .
C23A C25A H25B 109.3 . .
C24A C25A H25B 109.3 . .
C2A C25A H25B 109.3 . .
C17A C22A C21A 110.53(14) . .
C17A C22A H22A 109.5 . .
C21A C22A H22A 109.5 . .
C17A C22A H22B 109.5 . .
C21A C22A H22B 109.5 . .
H22A C22A H22B 108.1 . .
C17B C22B C21B 109.87(14) . .
C17B C22B H22C 109.7 . .
C21B C22B H22C 109.7 . .
C17B C22B H22D 109.7 . .
C21B C22B H22D 109.7 . .
H22C C22B H22D 108.2 . .
C6B C5B C10B 122.01(16) . .
C6B C5B N1B 119.40(15) . .
C10B C5B N1B 118.55(15) . .
C8A C7A C6A 121.35(17) . .
C8A C7A H7AA 119.3 . .
C6A C7A H7AA 119.3 . .
C4B C3B C2B 107.52(14) . .
C4B C3B H3BA 110.2 . .
C2B C3B H3BA 110.2 . .
C4B C3B H3BB 110.2 . .
C2B C3B H3BB 110.2 . .
H3BA C3B H3BB 108.5 . .
C1A C2A C25A 114.24(15) . .
C1A C2A C3A 102.75(13) . .
C25A C2A C3A 111.50(14) . .
C1A C2A C17A 107.87(13) . .
C25A C2A C17A 107.18(13) . .
C3A C2A C17A 113.37(15) . .
C8A C9A C10A 121.73(16) . .
C8A C9A H9AA 119.1 . .
C10A C9A H9AA 119.1 . .
C22B C17B C18B 107.57(14) . .
C22B C17B C2B 111.40(14) . .
C18B C17B C2B 110.03(14) . .
C22B C17B H17B 109.3 . .
C18B C17B H17B 109.3 . .
C2B C17B H17B 109.3 . .
C11B C12B H12A 109.5 . .
C11B C12B H12B 109.5 . .
H12A C12B H12B 109.5 . .
C11B C12B H12C 109.5 . .
H12A C12B H12C 109.5 . .
H12B C12B H12C 109.5 . .
C18A C19A C20A 109.17(16) . .
C18A C19A C24A 109.61(15) . .
C20A C19A C24A 109.88(17) . .
C18A C19A H19A 109.4 . .
C20A C19A H19A 109.4 . .
C24A C19A H19A 109.4 . .
C17B C18B C19B 109.71(15) . .
C17B C18B H18A 109.7 . .
C19B C18B H18A 109.7 . .
C17B C18B H18B 109.7 . .
C19B C18B H18B 109.7 . .
H18A C18B H18B 108.2 . .
C4A C26A H26A 109.5 . .
C4A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C4A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C9B C8B C7B 119.58(17) . .
C9B C8B H8BA 120.2 . .
C7B C8B H8BA 120.2 . .
C19A C18A C17A 109.89(16) . .
C19A C18A H18C 109.7 . .
C17A C18A H18C 109.7 . .
C19A C18A H18D 109.7 . .
C17A C18A H18D 109.7 . .
H18C C18A H18D 108.2 . .
C8B C9B C10B 121.46(17) . .
C8B C9B H9BA 119.3 . .
C10B C9B H9BA 119.3 . .
C4A C3A C2A 107.49(14) . .
C4A C3A H3AA 110.2 . .
C2A C3A H3AA 110.2 . .
C4A C3A H3AB 110.2 . .
C2A C3A H3AB 110.2 . .
H3AA C3A H3AB 108.5 . .
C19A C24A C25A 109.70(15) . .
C19A C24A H24A 109.7 . .
C25A C24A H24A 109.7 . .
C19A C24A H24B 109.7 . .
C25A C24A H24B 109.7 . .
H24A C24A H24B 108.2 . .
C4B C27B H27D 109.5 . .
C4B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C4B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C23A C21A C22A 109.23(14) . .
C23A C21A C20A 109.14(16) . .
C22A C21A C20A 109.38(17) . .
C23A C21A H21B 109.7 . .
C22A C21A H21B 109.7 . .
C20A C21A H21B 109.7 . .
C14A C16A H16A 109.5 . .
C14A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C11A C12A H12D 109.5 . .
C11A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
C11A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C14B C16B H16D 109.5 . .
C14B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C21A C23A C25A 110.21(16) . .
C21A C23A H23C 109.6 . .
C25A C23A H23C 109.6 . .
C21A C23A H23D 109.6 . .
C25A C23A H23D 109.6 . .
H23C C23A H23D 108.1 . .
C11B C13B H13A 109.5 . .
C11B C13B H13B 109.5 . .
H13A C13B H13B 109.5 . .
C11B C13B H13C 109.5 . .
H13A C13B H13C 109.5 . .
H13B C13B H13C 109.5 . .
C20B C19B C24B 110.13(16) . .
C20B C19B C18B 109.13(16) . .
C24B C19B C18B 109.59(15) . .
C20B C19B H19B 109.3 . .
C24B C19B H19B 109.3 . .
C18B C19B H19B 109.3 . .
C4B C26B H26D 109.5 . .
C4B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C4B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C11A C13A H13D 109.5 . .
C11A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C11A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C19B C24B C25B 109.87(15) . .
C19B C24B H24C 109.7 . .
C25B C24B H24C 109.7 . .
C19B C24B H24D 109.7 . .
C25B C24B H24D 109.7 . .
H24C C24B H24D 108.2 . .
C19B C20B C21B 108.62(15) . .
C19B C20B H20A 110.0 . .
C21B C20B H20A 110.0 . .
C19B C20B H20B 110.0 . .
C21B C20B H20B 110.0 . .
H20A C20B H20B 108.3 . .
C14B C15B H15A 109.5 . .
C14B C15B H15B 109.5 . .
H15A C15B H15B 109.5 . .
C14B C15B H15C 109.5 . .
H15A C15B H15C 109.5 . .
H15B C15B H15C 109.5 . .
C14A C15A H15D 109.5 . .
C14A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C14A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C19A C20A C21A 109.16(14) . .
C19A C20A H20C 109.8 . .
C21A C20A H20C 109.8 . .
C19A C20A H20D 109.8 . .
C21A C20A H20D 109.8 . .
H20C C20A H20D 108.3 . .
Cl1S C1S Cl2S 111.74(17) . .
Cl1S C1S H1SA 109.3 . .
Cl2S C1S H1SA 109.3 . .
Cl1S C1S H1SB 109.3 . .
Cl2S C1S H1SB 109.3 . .
H1SA C1S H1SB 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1B Cu1B 2.4177(2) .
I1A Cu1A 2.4224(2) .
Cu1B C1B 1.9062(17) .
Cu1A C1A 1.9059(17) .
Cl2S C1S 1.751(3) .
Cl1S C1S 1.753(4) .
N1B C1B 1.301(2) .
N1B C5B 1.454(2) .
N1B C4B 1.523(2) .
N1A C1A 1.305(2) .
N1A C5A 1.456(2) .
N1A C4A 1.520(2) .
C1B C2B 1.527(2) .
C1A C2A 1.525(2) .
C6B C7B 1.392(2) .
C6B C5B 1.405(2) .
C6B C14B 1.522(3) .
C4B C27B 1.521(3) .
C4B C26B 1.527(3) .
C4B C3B 1.529(2) .
C14A C6A 1.521(2) .
C14A C16A 1.525(3) .
C14A C15A 1.536(3) .
C14A H14A 0.9800 .
C25B C23B 1.533(2) .
C25B C24B 1.537(2) .
C25B C2B 1.558(2) .
C25B H25A 0.9800 .
C10A C9A 1.391(2) .
C10A C5A 1.406(2) .
C10A C11A 1.521(3) .
C14B C15B 1.534(3) .
C14B C16B 1.535(2) .
C14B H14B 0.9800 .
C6A C7A 1.397(2) .
C6A C5A 1.403(2) .
C4A C26A 1.521(3) .
C4A C27A 1.529(2) .
C4A C3A 1.535(2) .
C11A C13A 1.531(3) .
C11A C12A 1.536(3) .
C11A H11A 0.9800 .
C17A C22A 1.532(2) .
C17A C18A 1.538(2) .
C17A C2A 1.566(2) .
C17A H17A 0.9800 .
C23B C21B 1.526(3) .
C23B H23A 0.9700 .
C23B H23B 0.9700 .
C8A C9A 1.380(3) .
C8A C7A 1.381(3) .
C8A H8AA 0.9300 .
C21B C20B 1.534(3) .
C21B C22B 1.536(2) .
C21B H21A 0.9800 .
C2B C3B 1.549(2) .
C2B C17B 1.559(2) .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C11B C10B 1.523(2) .
C11B C12B 1.538(3) .
C11B C13B 1.534(3) .
C11B H11B 0.9800 .
C7B C8B 1.381(3) .
C7B H7BA 0.9300 .
C10B C9B 1.396(2) .
C10B C5B 1.406(2) .
C25A C23A 1.534(3) .
C25A C24A 1.542(2) .
C25A C2A 1.544(2) .
C25A H25B 0.9800 .
C22A C21A 1.530(3) .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C22B C17B 1.538(2) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C7A H7AA 0.9300 .
C3B H3BA 0.9700 .
C3B H3BB 0.9700 .
C2A C3A 1.550(2) .
C9A H9AA 0.9300 .
C17B C18B 1.539(2) .
C17B H17B 0.9800 .
C12B H12A 0.9600 .
C12B H12B 0.9600 .
C12B H12C 0.9600 .
C19A C18A 1.528(3) .
C19A C20A 1.527(3) .
C19A C24A 1.537(3) .
C19A H19A 0.9800 .
C18B C19B 1.535(3) .
C18B H18A 0.9700 .
C18B H18B 0.9700 .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C8B C9B 1.380(3) .
C8B H8BA 0.9300 .
C18A H18C 0.9700 .
C18A H18D 0.9700 .
C9B H9BA 0.9300 .
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
C21A C23A 1.528(3) .
C21A C20A 1.536(3) .
C21A H21B 0.9800 .
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
C12A H12D 0.9600 .
C12A H12E 0.9600 .
C12A H12F 0.9600 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
C23A H23C 0.9700 .
C23A H23D 0.9700 .
C13B H13A 0.9600 .
C13B H13B 0.9600 .
C13B H13C 0.9600 .
C19B C20B 1.534(3) .
C19B C24B 1.534(3) .
C19B H19B 0.9800 .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C13A H13D 0.9600 .
C13A H13E 0.9600 .
C13A H13F 0.9600 .
C24B H24C 0.9700 .
C24B H24D 0.9700 .
C20B H20A 0.9700 .
C20B H20B 0.9700 .
C15B H15A 0.9600 .
C15B H15B 0.9600 .
C15B H15C 0.9600 .
C15A H15D 0.9600 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
C20A H20C 0.9700 .
C20A H20D 0.9700 .
C1S H1SA 0.9700 .
C1S H1SB 0.9700 .
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
C5B N1B C1B C2B -179.26(14) . . . .
C4B N1B C1B C2B 0.00(19) . . . .
C5B N1B C1B Cu1B -0.4(2) . . . .
C4B N1B C1B Cu1B 178.88(11) . . . .
I1B Cu1B C1B N1B -150(2) . . . .
I1B Cu1B C1B C2B 28(2) . . . .
C5A N1A C1A C2A -171.90(14) . . . .
C4A N1A C1A C2A 4.67(19) . . . .
C5A N1A C1A Cu1A 7.8(2) . . . .
C4A N1A C1A Cu1A -175.62(11) . . . .
I1A Cu1A C1A N1A 79(2) . . . .
I1A Cu1A C1A C2A -102(2) . . . .
C1B N1B C4B C27B 131.25(16) . . . .
C5B N1B C4B C27B -49.5(2) . . . .
C1B N1B C4B C26B -107.03(17) . . . .
C5B N1B C4B C26B 72.26(19) . . . .
C1B N1B C4B C3B 12.37(19) . . . .
C5B N1B C4B C3B -168.33(14) . . . .
C7B C6B C14B C15B 71.0(2) . . . .
C5B C6B C14B C15B -103.60(19) . . . .
C7B C6B C14B C16B -52.6(2) . . . .
C5B C6B C14B C16B 132.87(18) . . . .
C16A C14A C6A C7A -52.5(2) . . . .
C15A C14A C6A C7A 71.2(2) . . . .
C16A C14A C6A C5A 132.79(18) . . . .
C15A C14A C6A C5A -103.4(2) . . . .
C1A N1A C4A C26A -111.63(17) . . . .
C5A N1A C4A C26A 64.98(19) . . . .
C1A N1A C4A C27A 126.88(16) . . . .
C5A N1A C4A C27A -56.5(2) . . . .
C1A N1A C4A C3A 8.82(19) . . . .
C5A N1A C4A C3A -174.57(14) . . . .
C9A C10A C11A C13A 57.5(2) . . . .
C5A C10A C11A C13A -126.19(19) . . . .
C9A C10A C11A C12A -64.7(2) . . . .
C5A C10A C11A C12A 111.56(19) . . . .
C24B C25B C23B C21B 60.46(18) . . . .
C2B C25B C23B C21B -59.31(19) . . . .
C25B C23B C21B C20B -61.54(18) . . . .
C25B C23B C21B C22B 58.61(19) . . . .
C7A C6A C5A C10A -4.7(2) . . . .
C14A C6A C5A C10A 170.02(16) . . . .
C7A C6A C5A N1A 176.03(15) . . . .
C14A C6A C5A N1A -9.2(2) . . . .
C9A C10A C5A C6A 4.7(2) . . . .
C11A C10A C5A C6A -171.59(16) . . . .
C9A C10A C5A N1A -176.04(15) . . . .
C11A C10A C5A N1A 7.6(2) . . . .
C1A N1A C5A C6A 86.6(2) . . . .
C4A N1A C5A C6A -89.87(18) . . . .
C1A N1A C5A C10A -92.69(19) . . . .
C4A N1A C5A C10A 90.88(19) . . . .
N1B C1B C2B C3B -12.35(18) . . . .
Cu1B C1B C2B C3B 168.85(12) . . . .
N1B C1B C2B C25B -131.59(15) . . . .
Cu1B C1B C2B C25B 49.6(2) . . . .
N1B C1B C2B C17B 109.48(15) . . . .
Cu1B C1B C2B C17B -69.33(18) . . . .
C23B C25B C2B C1B -63.62(18) . . . .
C24B C25B C2B C1B 177.10(14) . . . .
C23B C25B C2B C3B -178.02(14) . . . .
C24B C25B C2B C3B 62.70(18) . . . .
C23B C25B C2B C17B 57.32(18) . . . .
C24B C25B C2B C17B -61.96(18) . . . .
C5B C6B C7B C8B 1.5(3) . . . .
C14B C6B C7B C8B -173.45(16) . . . .
C12B C11B C10B C9B -70.5(2) . . . .
C13B C11B C10B C9B 52.1(2) . . . .
C12B C11B C10B C5B 104.44(19) . . . .
C13B C11B C10B C5B -132.96(18) . . . .
C18A C17A C22A C21A -60.10(19) . . . .
C2A C17A C22A C21A 59.96(18) . . . .
C23B C21B C22B C17B -59.01(19) . . . .
C20B C21B C22B C17B 60.82(19) . . . .
C7B C6B C5B C10B -6.4(2) . . . .
C14B C6B C5B C10B 168.28(16) . . . .
C7B C6B C5B N1B 171.10(14) . . . .
C14B C6B C5B N1B -14.2(2) . . . .
C9B C10B C5B C6B 5.9(2) . . . .
C11B C10B C5B C6B -169.11(16) . . . .
C9B C10B C5B N1B -171.60(15) . . . .
C11B C10B C5B N1B 13.4(2) . . . .
C1B N1B C5B C6B 89.5(2) . . . .
C4B N1B C5B C6B -89.69(19) . . . .
C1B N1B C5B C10B -92.9(2) . . . .
C4B N1B C5B C10B 87.87(19) . . . .
C9A C8A C7A C6A 2.6(3) . . . .
C5A C6A C7A C8A 1.0(3) . . . .
C14A C6A C7A C8A -174.01(17) . . . .
C27B C4B C3B C2B -137.47(16) . . . .
N1B C4B C3B C2B -19.08(17) . . . .
C26B C4B C3B C2B 97.74(17) . . . .
C1B C2B C3B C4B 19.90(18) . . . .
C25B C2B C3B C4B 139.75(15) . . . .
C17B C2B C3B C4B -99.57(17) . . . .
N1A C1A C2A C25A -136.87(15) . . . .
Cu1A C1A C2A C25A 43.5(2) . . . .
N1A C1A C2A C3A -15.94(18) . . . .
Cu1A C1A C2A C3A 164.38(13) . . . .
N1A C1A C2A C17A 104.08(15) . . . .
Cu1A C1A C2A C17A -75.60(18) . . . .
C23A C25A C2A C1A -62.14(18) . . . .
C24A C25A C2A C1A 178.18(14) . . . .
C23A C25A C2A C3A -178.09(14) . . . .
C24A C25A C2A C3A 62.23(18) . . . .
C23A C25A C2A C17A 57.30(18) . . . .
C24A C25A C2A C17A -62.39(17) . . . .
C22A C17A C2A C1A 66.14(18) . . . .
C18A C17A C2A C1A -175.07(14) . . . .
C22A C17A C2A C25A -57.30(18) . . . .
C18A C17A C2A C25A 61.48(18) . . . .
C22A C17A C2A C3A 179.23(14) . . . .
C18A C17A C2A C3A -61.99(19) . . . .
C7A C8A C9A C10A -2.6(3) . . . .
C5A C10A C9A C8A -1.0(3) . . . .
C11A C10A C9A C8A 175.55(17) . . . .
C21B C22B C17B C18B -60.47(19) . . . .
C21B C22B C17B C2B 60.20(18) . . . .
C1B C2B C17B C22B 64.02(17) . . . .
C3B C2B C17B C22B 179.21(14) . . . .
C25B C2B C17B C22B -57.87(17) . . . .
C1B C2B C17B C18B -176.77(14) . . . .
C3B C2B C17B C18B -61.58(18) . . . .
C25B C2B C17B C18B 61.33(17) . . . .
C22B C17B C18B C19B 61.30(19) . . . .
C2B C17B C18B C19B -60.22(19) . . . .
C6B C7B C8B C9B 3.7(3) . . . .
C20A C19A C18A C17A -61.93(19) . . . .
C24A C19A C18A C17A 58.5(2) . . . .
C22A C17A C18A C19A 60.91(19) . . . .
C2A C17A C18A C19A -59.89(19) . . . .
C7B C8B C9B C10B -4.3(3) . . . .
C5B C10B C9B C8B -0.5(3) . . . .
C11B C10B C9B C8B 174.76(16) . . . .
N1A C4A C3A C2A -18.19(17) . . . .
C26A C4A C3A C2A 100.61(17) . . . .
C27A C4A C3A C2A -135.58(16) . . . .
C1A C2A C3A C4A 21.30(18) . . . .
C25A C2A C3A C4A 144.08(15) . . . .
C17A C2A C3A C4A -94.84(17) . . . .
C18A C19A C24A C25A -60.0(2) . . . .
C20A C19A C24A C25A 60.0(2) . . . .
C23A C25A C24A C19A -59.3(2) . . . .
C2A C25A C24A C19A 62.6(2) . . . .
C17A C22A C21A C23A -59.35(19) . . . .
C17A C22A C21A C20A 60.04(18) . . . .
C22A C21A C23A C25A 58.4(2) . . . .
C20A C21A C23A C25A -61.12(19) . . . .
C24A C25A C23A C21A 60.39(19) . . . .
C2A C25A C23A C21A -59.41(19) . . . .
C17B C18B C19B C20B -62.2(2) . . . .
C17B C18B C19B C24B 58.5(2) . . . .
C20B C19B C24B C25B 60.16(19) . . . .
C18B C19B C24B C25B -59.9(2) . . . .
C23B C25B C24B C19B -59.25(19) . . . .
C2B C25B C24B C19B 62.31(19) . . . .
C24B C19B C20B C21B -59.8(2) . . . .
C18B C19B C20B C21B 60.5(2) . . . .
C23B C21B C20B C19B 60.0(2) . . . .
C22B C21B C20B C19B -60.0(2) . . . .
C18A C19A C20A C21A 60.3(2) . . . .
C24A C19A C20A C21A -59.9(2) . . . .
C23A C21A C20A C19A 60.2(2) . . . .
C22A C21A C20A C19A -59.3(2) . . . .
