#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:25:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/76/4347658.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_4347658
loop_
_publ_author_name
'Wang, Ying'
'Meng, Shan-Shan'
'Lin, Peng-Xiang'
'Xiao, Yi-Wei'
'Ma, Qing-Qing'
'Xie, Qiong'
'Chen, Yuan-Yuan'
'Zhao, Xiao-Jun'
'Chen, Jun'
_publ_section_title
;
 Solvent-Induced Single Crystal-Single Crystal Transformation of an
 Interpenetrated Three-Dimensional Copper Triazole Catalytic Framework.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4069
_journal_page_last               4071
_journal_paper_doi               10.1021/acs.inorgchem.6b00433
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C78 H78 Cu2 N30 O22'
_chemical_formula_weight         1914.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.6410(10)
_cell_angle_beta                 95.823(2)
_cell_angle_gamma                117.2450(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5757(9)
_cell_length_b                   13.4705(10)
_cell_length_c                   14.2408(11)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.55
_cell_volume                     2070.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15139
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.837
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.888
_exptl_transmission_factor_min   0.878
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10200
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0546P)²+3.6097P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7638
_reflns_number_total             10200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00433_si_002.cif
_cod_data_source_block           n150609d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2070.3(3)
_cod_database_code               4347658
_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   0.878
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_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 1.0000 0.5000 0.5000 0.01228(11) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 1.0000 1.0000 0.01436(11) Uani 1 2 d S . P A .
O1 O 0.7037(2) 1.1337(2) 1.0194(2) 0.0452(7) Uani 1 1 d D . . . .
N13 N 0.8736(3) 1.2840(3) 0.9967(3) 0.0325(9) Uani 0.733(4) 1 d D . P A 1
C35 C 0.8058(3) 1.2094(3) 1.0447(3) 0.0295(10) Uani 0.733(4) 1 d D . P A 1
H35 H 0.8450 1.2181 1.1085 0.035 Uiso 0.733(4) 1 calc R U P A 1
C36 C 0.8243(7) 1.2798(7) 0.8984(4) 0.0613(18) Uani 0.733(4) 1 d D . P A 1
H36A H 0.7405 1.2158 0.8775 0.092 Uiso 0.733(4) 1 d R U P A 1
H36B H 0.8749 1.2684 0.8543 0.092 Uiso 0.733(4) 1 d R U P A 1
H36C H 0.8241 1.3522 0.8971 0.092 Uiso 0.733(4) 1 d R U P A 1
C37 C 0.9995(4) 1.3718(5) 1.0428(5) 0.076(2) Uani 0.733(4) 1 d D . P A 1
H37A H 1.0236 1.3557 1.1037 0.114 Uiso 0.733(4) 1 d R U P A 1
H37B H 1.0047 1.4478 1.0567 0.114 Uiso 0.733(4) 1 d R U P A 1
H37C H 1.0543 1.3705 0.9989 0.114 Uiso 0.733(4) 1 d R U P A 1
N13' N 0.8668(8) 1.2262(6) 0.9640(5) 0.0325(9) Uani 0.267(4) 1 d D . P A 2
C35' C 0.8077(7) 1.1531(7) 1.0180(6) 0.0295(10) Uani 0.267(4) 1 d D . P A 2
H35' H 0.8450 1.1190 1.0528 0.035 Uiso 0.267(4) 1 calc R U P A 2
C36' C 0.8052(18) 1.2767(15) 0.9115(12) 0.0613(18) Uani 0.267(4) 1 d D . P A 2
H36D H 0.7228 1.2166 0.8777 0.092 Uiso 0.267(4) 1 d R U P A 2
H36E H 0.8519 1.3120 0.8641 0.092 Uiso 0.267(4) 1 d R U P A 2
H36F H 0.7997 1.3355 0.9584 0.092 Uiso 0.267(4) 1 d R U P A 2
C37' C 0.9935(9) 1.2559(12) 0.9571(10) 0.076(2) Uani 0.267(4) 1 d D . P A 2
H37D H 1.0330 1.2451 1.0145 0.114 Uiso 0.267(4) 1 d R U P A 2
H37E H 1.0385 1.3364 0.9536 0.114 Uiso 0.267(4) 1 d R U P A 2
H37F H 0.9932 1.2059 0.8984 0.114 Uiso 0.267(4) 1 d R U P A 2
O2 O 0.7506(2) 0.3843(2) 0.18440(19) 0.0393(6) Uani 1 1 d . . . . .
O3 O 0.9063(2) 0.5525(2) 0.19765(18) 0.0419(6) Uani 1 1 d . . . . .
O4 O 0.7461(4) 0.4887(3) 0.0904(3) 0.118(2) Uani 1 1 d . . . . .
O8W O 0.9050(2) 0.39049(19) 0.34101(16) 0.0302(5) Uani 1 1 d . . . . .
H8A H 0.8524 0.3956 0.3027 0.045 Uiso 1 1 d R U . . .
H8B H 0.8977 0.3241 0.3211 0.045 Uiso 1 1 d R U . . .
O10 O 0.1542(8) 0.2516(7) 0.8325(6) 0.078(2) Uani 0.581(4) 1 d . . P B 1
O11 O 0.9556(8) 0.9236(8) 0.0995(7) 0.111(2) Uani 0.581(4) 1 d . . P B 1
O12 O 0.8471(4) 0.9213(5) 0.8988(4) 0.0507(11) Uani 0.581(4) 1 d . . P B 1
O10' O 0.2007(12) 0.2769(11) 0.7902(9) 0.078(2) Uani 0.419(4) 1 d . . P B 2
O11' O 0.9914(11) 0.8609(11) 0.0361(10) 0.111(2) Uani 0.419(4) 1 d . . P B 2
O12' O 0.8326(6) 0.9659(6) 0.9625(6) 0.0507(11) Uani 0.419(4) 1 d . . P B 2
N1 N 0.9125(2) 0.59264(19) 0.49308(17) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.8256(2) 0.6931(2) 0.44307(18) 0.0206(5) Uani 1 1 d . . . . .
N3 N 0.8172(2) 0.68649(19) 0.53695(17) 0.0173(5) Uani 1 1 d . . . . .
N4 N 0.5616(2) 0.86833(19) 0.74207(16) 0.0153(5) Uani 1 1 d . . . . .
N5 N 0.4470(2) 0.8479(2) 0.70288(18) 0.0211(5) Uani 1 1 d . . . . .
N6 N 0.5015(2) 0.93673(19) 0.86154(17) 0.0162(5) Uani 1 1 d . . . . .
N7 N 0.5479(2) 0.8881(2) 1.04050(17) 0.0182(5) Uani 1 1 d . . . . .
N8 N 0.5520(2) 0.7302(2) 1.04187(18) 0.0213(5) Uani 1 1 d . . . . .
N9 N 0.6545(3) 0.8135(2) 1.1068(2) 0.0283(6) Uani 1 1 d . . . . .
N10 N 1.1385(2) 0.61749(18) 0.44911(16) 0.0141(4) Uani 1 1 d . . . . .
N11 N 1.2316(2) 0.7302(2) 0.35062(17) 0.0173(5) Uani 1 1 d . . . . .
N12 N 1.2934(2) 0.77883(19) 0.44516(16) 0.0141(4) Uani 1 1 d . . . . .
N14 N 0.8011(3) 0.4754(3) 0.1569(2) 0.0322(6) Uani 1 1 d . . . . .
N15 N 0.9450(3) 0.1509(3) 0.2394(2) 0.0386(10) Uani 0.843(4) 1 d D . P C 1
O5 O 1.0420(3) 0.2319(3) 0.2324(2) 0.0616(12) Uani 0.843(4) 1 d D . P C 1
O6 O 0.9227(3) 0.0506(3) 0.2027(3) 0.0704(13) Uani 0.843(4) 1 d D . P C 1
O7 O 0.8727(4) 0.1673(3) 0.2805(4) 0.0503(10) Uani 0.843(4) 1 d D . P C 1
N15' N 0.9619(11) 0.2000(11) 0.2277(9) 0.0386(10) Uani 0.157(4) 1 d D . P C 2
O5' O 0.9950(15) 0.3000(11) 0.2245(12) 0.0616(12) Uani 0.157(4) 1 d D . P C 2
O6' O 1.0102(17) 0.1472(14) 0.1875(14) 0.0704(13) Uani 0.157(4) 1 d D . P C 2
O7' O 0.880(2) 0.1506(18) 0.271(2) 0.0503(10) Uani 0.157(4) 1 d D . P C 2
C1 C 0.8844(3) 0.6366(2) 0.4204(2) 0.0192(6) Uani 1 1 d . . . . .
H1 H 0.9058 0.6269 0.3587 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8692(3) 0.6267(2) 0.5652(2) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.8743 0.6109 0.6276 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8005(3) 0.8531(2) 0.6141(2) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.9153(3) 0.9305(2) 0.5954(2) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.9608 0.9011 0.5626 0.024 Uiso 1 1 calc R U . . .
C5 C 0.9598(3) 1.0457(3) 0.6240(2) 0.0217(6) Uani 1 1 d . . . . .
H5 H 1.0379 1.0963 0.6136 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8913(3) 1.0920(2) 0.6695(2) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.9229 1.1730 0.6877 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7811(3) 1.0211(2) 0.6871(2) 0.0198(6) Uani 1 1 d . . . . .
H7 H 0.7351 1.0528 0.7160 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7333(2) 0.8998(2) 0.6628(2) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.6259(2) 0.8228(2) 0.68767(19) 0.0160(5) Uani 1 1 d . . . . .
C10 C 0.5820(2) 0.7047(2) 0.6691(2) 0.0163(5) Uani 1 1 d . . . . .
C11 C 0.4789(3) 0.6293(3) 0.7030(2) 0.0207(6) Uani 1 1 d . . . . .
H11 H 0.4365 0.6598 0.7391 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4405(3) 0.5149(3) 0.6844(2) 0.0239(6) Uani 1 1 d . . . . .
H12 H 0.3731 0.4662 0.7093 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5002(3) 0.4674(3) 0.6282(2) 0.0236(6) Uani 1 1 d . . . . .
H13 H 0.4703 0.3866 0.6131 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5994(3) 0.5360(2) 0.5956(2) 0.0203(6) Uani 1 1 d . . . . .
H14 H 0.6382 0.5025 0.5580 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6467(3) 0.6577(2) 0.6165(2) 0.0163(5) Uani 1 1 d . . . . .
C16 C 0.7525(3) 0.7338(2) 0.5897(2) 0.0173(5) Uani 1 1 d . . . . .
C17 C 0.5917(3) 0.9199(2) 0.8358(2) 0.0165(5) Uani 1 1 d . . . . .
H17 H 0.6662 0.9415 0.8781 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4154(3) 0.8906(3) 0.7779(2) 0.0201(6) Uani 1 1 d . . . . .
H18 H 0.3390 0.8894 0.7742 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4898(3) 0.7753(2) 1.0032(2) 0.0181(6) Uani 1 1 d . . . . .
H19 H 0.4155 0.7337 0.9562 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6478(3) 0.9067(3) 1.1033(2) 0.0262(7) Uani 1 1 d . . . . .
H20 H 0.7074 0.9809 1.1411 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5260(3) 0.6126(2) 1.0209(2) 0.0196(6) Uani 1 1 d . . . . .
C22 C 0.5851(3) 0.5792(3) 0.9553(2) 0.0201(6) Uani 1 1 d . . . . .
C23 C 0.6723(3) 0.6572(3) 0.9101(2) 0.0253(6) Uani 1 1 d . . . . .
H23 H 0.6911 0.7356 0.9238 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7285(3) 0.6207(3) 0.8479(2) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.7872 0.6736 0.8190 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7001(3) 0.5036(3) 0.8258(2) 0.0309(7) Uani 1 1 d . . . . .
H25 H 0.7405 0.4791 0.7821 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6173(3) 0.4263(3) 0.8654(2) 0.0255(7) Uani 1 1 d . . . . .
H26 H 0.5986 0.3480 0.8485 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5577(3) 0.4615(3) 0.9325(2) 0.0201(6) Uani 1 1 d . . . . .
C28 C 1.3990(2) 0.8920(2) 0.47353(19) 0.0133(5) Uani 1 1 d . . . . .
C29 C 1.5045(2) 0.9073(2) 0.43950(19) 0.0143(5) Uani 1 1 d . . . . .
C30 C 1.5121(3) 0.8157(2) 0.3789(2) 0.0182(6) Uani 1 1 d . . . . .
H30 H 1.4432 0.7408 0.3605 0.022 Uiso 1 1 calc R U . . .
C31 C 1.6166(3) 0.8343(2) 0.3474(2) 0.0222(6) Uani 1 1 d . . . . .
H31 H 1.6201 0.7724 0.3073 0.027 Uiso 1 1 calc R U . . .
C32 C 1.7206(3) 0.9457(2) 0.3740(2) 0.0202(6) Uani 1 1 d . . . . .
H32 H 1.7926 0.9581 0.3506 0.024 Uiso 1 1 calc R U . . .
C33 C 1.7179(2) 1.0346(2) 0.4326(2) 0.0162(5) Uani 1 1 d . . . . .
H33 H 1.7889 1.1080 0.4510 0.019 Uiso 1 1 calc R U . . .
C34 C 1.6100(2) 1.0194(2) 0.46704(19) 0.0137(5) Uani 1 1 d . . . . .
C38 C 1.1396(2) 0.6335(2) 0.3571(2) 0.0164(5) Uani 1 1 d . . . . .
H38 H 1.0790 0.5792 0.3023 0.020 Uiso 1 1 calc R U . . .
C39 C 1.2376(2) 0.7107(2) 0.5027(2) 0.0148(5) Uani 1 1 d . . . . .
H39 H 1.2644 0.7264 0.5709 0.018 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'
O O 0.0106 0.0060 '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
N1 Cu1 N1 180.0 2_766 .
N1 Cu1 N10 90.66(9) 2_766 .
N1 Cu1 N10 89.34(9) . .
N1 Cu1 N10 89.34(9) 2_766 2_766
N1 Cu1 N10 90.66(9) . 2_766
N10 Cu1 N10 180.0 . 2_766
N1 Cu1 O8W 92.20(9) 2_766 2_766
N1 Cu1 O8W 87.80(9) . 2_766
N10 Cu1 O8W 90.01(8) . 2_766
N10 Cu1 O8W 89.99(8) 2_766 2_766
N1 Cu1 O8W 87.80(9) 2_766 .
N1 Cu1 O8W 92.20(9) . .
N10 Cu1 O8W 89.99(8) . .
N10 Cu1 O8W 90.01(8) 2_766 .
O8W Cu1 O8W 180.0 2_766 .
N7 Cu2 N7 180.0 2_677 .
N7 Cu2 N6 88.42(9) 2_677 2_677
N7 Cu2 N6 91.58(9) . 2_677
N7 Cu2 N6 91.59(9) 2_677 .
N7 Cu2 N6 88.42(9) . .
N6 Cu2 N6 180.0 2_677 .
N7 Cu2 O1 90.15(10) 2_677 2_677
N7 Cu2 O1 89.85(10) . 2_677
N6 Cu2 O1 88.77(10) 2_677 2_677
N6 Cu2 O1 91.23(10) . 2_677
N7 Cu2 O1 89.85(10) 2_677 .
N7 Cu2 O1 90.15(10) . .
N6 Cu2 O1 91.23(10) 2_677 .
N6 Cu2 O1 88.77(10) . .
O1 Cu2 O1 180.00(13) 2_677 .
C35 O1 Cu2 168.7(2) . .
C35' O1 Cu2 148.5(4) . .
C35 N13 C36 120.7(4) . .
C35 N13 C37 120.0(4) . .
C36 N13 C37 119.3(5) . .
O1 C35 N13 129.4(4) . .
O1 C35 H35 115.3 . .
N13 C35 H35 115.3 . .
N13 C36 H36A 109.4 . .
N13 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N13 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N13 C37 H37A 109.5 . .
N13 C37 H37B 109.4 . .
H37A C37 H37B 109.5 . .
N13 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35' N13' C36' 120.2(8) . .
C35' N13' C37' 120.2(7) . .
C36' N13' C37' 119.6(9) . .
O1 C35' N13' 115.6(8) . .
O1 C35' H35' 122.2 . .
N13' C35' H35' 122.2 . .
N13' C36' H36D 109.7 . .
N13' C36' H36E 109.8 . .
H36D C36' H36E 109.5 . .
N13' C36' H36F 108.9 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
N13' C37' O11' 107.1(8) . 2_776
N13' C37' H37D 109.5 . .
O11' C37' H37D 54.1 2_776 .
N13' C37' H37E 109.5 . .
O11' C37' H37E 143.3 2_776 .
H37D C37' H37E 109.5 . .
N13' C37' H37F 109.4 . .
O11' C37' H37F 59.4 2_776 .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
Cu1 O8W H8A 126.8 . .
Cu1 O8W H8B 122.2 . .
H8A O8W H8B 107.4 . .
C2 N1 C1 103.5(2) . .
C2 N1 Cu1 124.7(2) . .
C1 N1 Cu1 131.85(18) . .
C1 N2 N3 102.5(2) . .
C2 N3 N2 110.2(2) . .
C2 N3 C16 128.4(2) . .
N2 N3 C16 121.2(2) . .
C17 N4 N5 110.3(2) . .
C17 N4 C9 127.6(2) . .
N5 N4 C9 121.5(2) . .
C18 N5 N4 102.3(2) . .
C17 N6 C18 103.7(2) . .
C17 N6 Cu2 123.59(19) . .
C18 N6 Cu2 132.35(19) . .
C19 N7 C20 103.9(2) . .
C19 N7 Cu2 125.5(2) . .
C20 N7 Cu2 130.3(2) . .
C19 N8 N9 110.7(2) . .
C19 N8 C21 128.4(3) . .
N9 N8 C21 120.8(2) . .
C20 N9 N8 102.5(2) . .
C39 N10 C38 103.7(2) . .
C39 N10 Cu1 126.29(18) . .
C38 N10 Cu1 128.61(18) . .
C38 N11 N12 102.3(2) . .
C39 N12 N11 110.6(2) . .
C39 N12 C28 127.8(2) . .
N11 N12 C28 121.6(2) . .
O4 N14 O3 119.8(3) . .
O4 N14 O2 119.0(3) . .
O3 N14 O2 121.2(3) . .
O7 N15 O5 121.3(3) . .
O7 N15 O6 120.3(3) . .
O5 N15 O6 118.4(3) . .
O5' N15' O6' 120.4(7) . .
O5' N15' O7' 120.3(7) . .
O6' N15' O7' 119.3(6) . .
N2 C1 N1 114.3(3) . .
N2 C1 H1 122.9 . .
N1 C1 H1 122.9 . .
N1 C2 N3 109.5(2) . .
N1 C2 H2 125.2 . .
N3 C2 H2 125.2 . .
C16 C3 C4 122.9(2) . .
C16 C3 C8 118.5(2) . .
C4 C3 C8 118.6(2) . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.9(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 120.2(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 120.8(3) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 123.5(2) . .
C9 C8 C3 117.6(2) . .
C7 C8 C3 118.9(2) . .
C10 C9 C8 124.0(2) . .
C10 C9 N4 117.3(2) . .
C8 C9 N4 118.6(2) . .
C9 C10 C11 123.0(3) . .
C9 C10 C15 118.2(2) . .
C11 C10 C15 118.8(2) . .
C12 C11 C10 121.0(3) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 120.3(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 120.6(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 121.3(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 124.1(2) . .
C16 C15 C10 118.0(2) . .
C14 C15 C10 117.8(2) . .
C3 C16 C15 123.5(2) . .
C3 C16 N3 118.6(2) . .
C15 C16 N3 117.9(2) . .
N4 C17 N6 109.5(2) . .
N4 C17 H17 125.3 . .
N6 C17 H17 125.3 . .
N5 C18 N6 114.2(3) . .
N5 C18 H18 122.9 . .
N6 C18 H18 122.9 . .
N8 C19 N7 108.9(3) . .
N8 C19 H19 125.5 . .
N7 C19 H19 125.5 . .
N9 C20 N7 113.9(3) . .
N9 C20 H20 123.0 . .
N7 C20 H20 123.0 . .
C22 C21 C27 124.0(3) . 2_667
C22 C21 N8 118.2(3) . .
C27 C21 N8 117.8(3) 2_667 .
C21 C22 C23 123.0(3) . .
C21 C22 C27 118.5(3) . .
C23 C22 C27 118.5(3) . .
C24 C23 C22 120.6(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120.2(3) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 121.4(3) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C27 120.2(3) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C21 C27 C26 123.5(3) 2_667 .
C21 C27 C22 117.5(3) 2_667 .
C26 C27 C22 119.0(3) . .
C29 C28 C34 123.5(2) . 2_876
C29 C28 N12 118.1(2) . .
C34 C28 N12 118.3(2) 2_876 .
C28 C29 C30 122.8(2) . .
C28 C29 C34 118.7(2) . .
C30 C29 C34 118.6(2) . .
C31 C30 C29 120.9(3) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 120.4(3) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C33 C32 C31 120.6(3) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 121.0(2) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C28 C34 C33 123.7(2) 2_876 .
C28 C34 C29 117.8(2) 2_876 .
C33 C34 C29 118.5(2) . .
N11 C38 N10 114.3(2) . .
N11 C38 H38 122.8 . .
N10 C38 H38 122.8 . .
N10 C39 N12 109.0(2) . .
N10 C39 H39 125.5 . .
N12 C39 H39 125.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.013(2) 2_766
Cu1 N1 2.013(2) .
Cu1 N10 2.044(2) .
Cu1 N10 2.044(2) 2_766
Cu1 O8W 2.334(2) 2_766
Cu1 O8W 2.334(2) .
Cu2 N7 2.006(2) 2_677
Cu2 N7 2.006(2) .
Cu2 N6 2.019(2) 2_677
Cu2 N6 2.019(2) .
Cu2 O1 2.312(2) 2_677
Cu2 O1 2.312(2) .
O1 C35 1.185(4) .
O1 C35' 1.215(8) .
N13 C35 1.330(5) .
N13 C36 1.454(6) .
N13 C37 1.466(5) .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
N13' C35' 1.347(8) .
N13' C36' 1.468(9) .
N13' C37' 1.473(9) .
C35' H35' 0.9500 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37' O11' 1.69(2) 2_776
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
O2 N14 1.250(4) .
O3 N14 1.245(4) .
O4 N14 1.202(4) .
O8W H8A 0.8500 .
O8W H8B 0.8500 .
O11' C37' 1.69(2) 2_776
N1 C2 1.321(3) .
N1 C1 1.368(4) .
N2 C1 1.308(4) .
N2 N3 1.366(3) .
N3 C2 1.333(4) .
N3 C16 1.440(3) .
N4 C17 1.324(3) .
N4 N5 1.374(3) .
N4 C9 1.432(3) .
N5 C18 1.311(4) .
N6 C17 1.328(3) .
N6 C18 1.361(4) .
N7 C19 1.326(4) .
N7 C20 1.359(4) .
N8 C19 1.321(4) .
N8 N9 1.365(4) .
N8 C21 1.433(3) .
N9 C20 1.305(4) .
N10 C39 1.329(3) .
N10 C38 1.364(3) .
N11 C38 1.314(3) .
N11 N12 1.368(3) .
N12 C39 1.336(3) .
N12 C28 1.443(3) .
N15 O7 1.211(5) .
N15 O5 1.237(4) .
N15 O6 1.250(5) .
N15' O5' 1.225(10) .
N15' O6' 1.237(10) .
N15' O7' 1.238(10) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C16 1.395(4) .
C3 C4 1.427(4) .
C3 C8 1.432(4) .
C4 C5 1.355(4) .
C4 H4 0.9500 .
C5 C6 1.422(4) .
C5 H5 0.9500 .
C6 C7 1.354(4) .
C6 H6 0.9500 .
C7 C8 1.421(4) .
C7 H7 0.9500 .
C8 C9 1.402(4) .
C9 C10 1.390(4) .
C10 C11 1.425(4) .
C10 C15 1.436(4) .
C11 C12 1.355(4) .
C11 H11 0.9500 .
C12 C13 1.416(4) .
C12 H12 0.9500 .
C13 C14 1.353(4) .
C13 H13 0.9500 .
C14 C15 1.427(4) .
C14 H14 0.9500 .
C15 C16 1.397(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.391(4) .
C21 C27 1.394(4) 2_667
C22 C23 1.428(4) .
C22 C27 1.428(4) .
C23 C24 1.350(5) .
C23 H23 0.9500 .
C24 C25 1.418(5) .
C24 H24 0.9500 .
C25 C26 1.345(5) .
C25 H25 0.9500 .
C26 C27 1.421(4) .
C26 H26 0.9500 .
C27 C21 1.394(4) 2_667
C28 C29 1.397(4) .
C28 C34 1.399(4) 2_876
C29 C30 1.430(4) .
C29 C34 1.434(4) .
C30 C31 1.359(4) .
C30 H30 0.9500 .
C31 C32 1.421(4) .
C31 H31 0.9500 .
C32 C33 1.355(4) .
C32 H32 0.9500 .
C33 C34 1.428(4) .
C33 H33 0.9500 .
C34 C28 1.399(4) 2_876
C38 H38 0.9500 .
C39 H39 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39 N5 0.95 2.48 3.277(4) 141.8 1_655
C39 H39 O8W 0.95 2.59 3.101(3) 113.8 2_766
C38 H38 O3 0.95 2.35 3.137(4) 140.1 .
C20 H20 O7' 0.95 2.57 3.49(3) 165.0 1_566
C20 H20 O6 0.95 2.43 3.109(5) 128.4 1_566
C19 H19 O4 0.95 2.65 3.342(5) 130.0 2_666
C19 H19 O2 0.95 2.44 3.374(4) 168.3 2_666
C18 H18 O7' 0.95 2.54 3.47(3) 166.6 2_666
C18 H18 O7 0.95 2.41 3.318(5) 160.6 2_666
C17 H17 O12' 0.95 2.16 3.101(7) 171.2 .
C17 H17 O12 0.95 2.41 3.237(5) 145.7 .
C2 H2 O5' 0.95 2.29 3.048(18) 136.7 2_766
C2 H2 O5 0.95 2.38 2.957(4) 118.4 2_766
C1 H1 O3 0.95 2.35 3.268(4) 163.5 .
O8W H8B O7' 0.85 2.22 3.07(2) 179.1 .
O8W H8B O5' 0.85 2.01 2.547(15) 120.0 .
O8W H8B N15' 0.85 2.43 3.199(15) 149.9 .
O8W H8B O7 0.85 1.96 2.808(4) 176.2 .
O8W H8A N14 0.85 2.64 3.401(4) 149.1 .
O8W H8A O2 0.85 1.95 2.768(3) 161.7 .
C35' H35' O6' 0.95 2.52 3.36(2) 147.7 1_566
C35' H35' N15' 0.95 2.54 3.185(15) 125.7 1_566
C35' H35' O12' 0.95 2.17 2.681(12) 112.5 .
C35 H35 N15 0.95 2.65 3.519(5) 152.7 1_566
C39 H39 N5 0.95 2.48 3.277(4) 141.8 1_655
C39 H39 O8W 0.95 2.59 3.101(3) 113.8 2_766
C38 H38 O3 0.95 2.35 3.137(4) 140.1 .
C20 H20 O7' 0.95 2.57 3.49(3) 165.0 1_566
C20 H20 O6 0.95 2.43 3.109(5) 128.4 1_566
C19 H19 O4 0.95 2.65 3.342(5) 130.0 2_666
C19 H19 O2 0.95 2.44 3.374(4) 168.3 2_666
C18 H18 O7' 0.95 2.54 3.47(3) 166.6 2_666
C18 H18 O7 0.95 2.41 3.318(5) 160.6 2_666
C17 H17 O12' 0.95 2.16 3.101(7) 171.2 .
C17 H17 O12 0.95 2.41 3.237(5) 145.7 .
C2 H2 O5' 0.95 2.29 3.048(18) 136.7 2_766
C2 H2 O5 0.95 2.38 2.957(4) 118.4 2_766
C1 H1 O3 0.95 2.35 3.268(4) 163.5 .
O8W H8B O7' 0.85 2.22 3.07(2) 179.1 .
O8W H8B O5' 0.85 2.01 2.547(15) 120.0 .
O8W H8B N15' 0.85 2.43 3.199(15) 149.9 .
O8W H8B O7 0.85 1.96 2.808(4) 176.2 .
O8W H8A N14 0.85 2.64 3.401(4) 149.1 .
O8W H8A O2 0.85 1.95 2.768(3) 161.7 .
C35' H35' O6' 0.95 2.52 3.36(2) 147.7 1_566
C35' H35' N15' 0.95 2.54 3.185(15) 125.7 1_566
C35' H35' O12' 0.95 2.17 2.681(12) 112.5 .
C35 H35 N15 0.95 2.65 3.519(5) 152.7 1_566
C35 H35 N15 0.95 2.65 3.519(5) 152.7 1_566
C35' H35' O12' 0.95 2.17 2.681(12) 112.5 .
C35' H35' N15' 0.95 2.54 3.185(15) 125.7 1_566
C35' H35' O6' 0.95 2.52 3.36(2) 147.7 1_566
O8W H8A O2 0.85 1.95 2.768(3) 161.7 .
O8W H8A N14 0.85 2.64 3.401(4) 149.1 .
O8W H8B O7 0.85 1.96 2.808(4) 176.2 .
O8W H8B N15' 0.85 2.43 3.199(15) 149.9 .
O8W H8B O5' 0.85 2.01 2.547(15) 120.0 .
O8W H8B O7' 0.85 2.22 3.07(2) 179.1 .
C1 H1 O3 0.95 2.35 3.268(4) 163.5 .
C2 H2 O5 0.95 2.38 2.957(4) 118.4 2_766
C2 H2 O5' 0.95 2.29 3.048(18) 136.7 2_766
C17 H17 O12 0.95 2.41 3.237(5) 145.7 .
C17 H17 O12' 0.95 2.16 3.101(7) 171.2 .
C18 H18 O7 0.95 2.41 3.318(5) 160.6 2_666
C18 H18 O7' 0.95 2.54 3.47(3) 166.6 2_666
C19 H19 O2 0.95 2.44 3.374(4) 168.3 2_666
C19 H19 O4 0.95 2.65 3.342(5) 130.0 2_666
C20 H20 O6 0.95 2.43 3.109(5) 128.4 1_566
C20 H20 O7' 0.95 2.57 3.49(3) 165.0 1_566
C38 H38 O3 0.95 2.35 3.137(4) 140.1 .
C39 H39 O8W 0.95 2.59 3.101(3) 113.8 2_766
C39 H39 N5 0.95 2.48 3.277(4) 141.8 1_655
C35 H35 N15 0.95 2.65 3.519(5) 152.7 1_566
C35' H35' O12' 0.95 2.17 2.681(12) 112.5 .
C35' H35' N15' 0.95 2.54 3.185(15) 125.7 1_566
C35' H35' O6' 0.95 2.52 3.36(2) 147.7 1_566
O8W H8A O2 0.85 1.95 2.768(3) 161.7 .
O8W H8A N14 0.85 2.64 3.401(4) 149.1 .
O8W H8B O7 0.85 1.96 2.808(4) 176.2 .
O8W H8B N15' 0.85 2.43 3.199(15) 149.9 .
O8W H8B O5' 0.85 2.01 2.547(15) 120.0 .
O8W H8B O7' 0.85 2.22 3.07(2) 179.1 .
C1 H1 O3 0.95 2.35 3.268(4) 163.5 .
C2 H2 O5 0.95 2.38 2.957(4) 118.4 2_766
C2 H2 O5' 0.95 2.29 3.048(18) 136.7 2_766
C17 H17 O12 0.95 2.41 3.237(5) 145.7 .
C17 H17 O12' 0.95 2.16 3.101(7) 171.2 .
C18 H18 O7 0.95 2.41 3.318(5) 160.6 2_666
C18 H18 O7' 0.95 2.54 3.47(3) 166.6 2_666
C19 H19 O2 0.95 2.44 3.374(4) 168.3 2_666
C19 H19 O4 0.95 2.65 3.342(5) 130.0 2_666
C20 H20 O6 0.95 2.43 3.109(5) 128.4 1_566
C20 H20 O7' 0.95 2.57 3.49(3) 165.0 1_566
C38 H38 O3 0.95 2.35 3.137(4) 140.1 .
C39 H39 O8W 0.95 2.59 3.101(3) 113.8 2_766
C39 H39 N5 0.95 2.48 3.277(4) 141.8 1_655
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
C35' O1 C35 N13 88.8(8) . .
Cu2 O1 C35 N13 -134.1(13) . .
C36 N13 C35 O1 0.00(4) . .
C37 N13 C35 O1 179.99(4) . .
C35 O1 C35' N13' -66.2(8) . .
Cu2 O1 C35' N13' 128.6(7) . .
C36' N13' C35' O1 0.00(3) . .
C37' N13' C35' O1 180.00(3) . .
C35' N13' C37' O11' 32.6(10) . 2_776
C36' N13' C37' O11' -147.4(10) . 2_776
C1 N2 N3 C2 -0.6(3) . .
C1 N2 N3 C16 -177.0(2) . .
C17 N4 N5 C18 0.4(3) . .
C9 N4 N5 C18 172.4(2) . .
C19 N8 N9 C20 0.0(3) . .
C21 N8 N9 C20 177.9(3) . .
C38 N11 N12 C39 0.3(3) . .
C38 N11 N12 C28 -176.0(2) . .
N3 N2 C1 N1 1.0(3) . .
C2 N1 C1 N2 -1.0(3) . .
Cu1 N1 C1 N2 179.9(2) . .
C1 N1 C2 N3 0.6(3) . .
Cu1 N1 C2 N3 179.72(18) . .
N2 N3 C2 N1 0.0(3) . .
C16 N3 C2 N1 176.0(3) . .
C16 C3 C4 C5 -177.4(3) . .
C8 C3 C4 C5 0.6(4) . .
C3 C4 C5 C6 -2.7(5) . .
C4 C5 C6 C7 1.6(5) . .
C5 C6 C7 C8 1.6(4) . .
C6 C7 C8 C9 173.5(3) . .
C6 C7 C8 C3 -3.6(4) . .
C16 C3 C8 C9 3.2(4) . .
C4 C3 C8 C9 -174.8(3) . .
C16 C3 C8 C7 -179.5(3) . .
C4 C3 C8 C7 2.5(4) . .
C7 C8 C9 C10 -176.2(3) . .
C3 C8 C9 C10 0.9(4) . .
C7 C8 C9 N4 -1.2(4) . .
C3 C8 C9 N4 175.9(2) . .
C17 N4 C9 C10 100.2(3) . .
N5 N4 C9 C10 -70.3(3) . .
C17 N4 C9 C8 -75.1(4) . .
N5 N4 C9 C8 114.3(3) . .
C8 C9 C10 C11 174.0(3) . .
N4 C9 C10 C11 -1.1(4) . .
C8 C9 C10 C15 -3.6(4) . .
N4 C9 C10 C15 -178.6(2) . .
C9 C10 C11 C12 -178.9(3) . .
C15 C10 C11 C12 -1.4(4) . .
C10 C11 C12 C13 -1.9(5) . .
C11 C12 C13 C14 2.8(5) . .
C12 C13 C14 C15 -0.1(5) . .
C13 C14 C15 C16 176.3(3) . .
C13 C14 C15 C10 -3.2(4) . .
C9 C10 C15 C16 2.0(4) . .
C11 C10 C15 C16 -175.6(3) . .
C9 C10 C15 C14 -178.4(3) . .
C11 C10 C15 C14 3.9(4) . .
C4 C3 C16 C15 173.1(3) . .
C8 C3 C16 C15 -4.8(4) . .
C4 C3 C16 N3 -4.8(4) . .
C8 C3 C16 N3 177.3(2) . .
C14 C15 C16 C3 -177.3(3) . .
C10 C15 C16 C3 2.2(4) . .
C14 C15 C16 N3 0.5(4) . .
C10 C15 C16 N3 -179.9(2) . .
C2 N3 C16 C3 116.7(3) . .
N2 N3 C16 C3 -67.6(4) . .
C2 N3 C16 C15 -61.3(4) . .
N2 N3 C16 C15 114.4(3) . .
N5 N4 C17 N6 -0.8(3) . .
C9 N4 C17 N6 -172.2(2) . .
C18 N6 C17 N4 0.8(3) . .
Cu2 N6 C17 N4 174.43(17) . .
N4 N5 C18 N6 0.2(3) . .
C17 N6 C18 N5 -0.6(3) . .
Cu2 N6 C18 N5 -173.4(2) . .
N9 N8 C19 N7 0.0(3) . .
C21 N8 C19 N7 -177.7(3) . .
C20 N7 C19 N8 0.1(3) . .
Cu2 N7 C19 N8 175.25(19) . .
N8 N9 C20 N7 0.0(4) . .
C19 N7 C20 N9 -0.1(4) . .
Cu2 N7 C20 N9 -174.9(2) . .
C19 N8 C21 C22 96.6(4) . .
N9 N8 C21 C22 -80.8(4) . .
C19 N8 C21 C27 -83.1(4) . 2_667
N9 N8 C21 C27 99.5(3) . 2_667
C27 C21 C22 C23 -178.6(3) 2_667 .
N8 C21 C22 C23 1.7(4) . .
C27 C21 C22 C27 1.0(5) 2_667 .
N8 C21 C22 C27 -178.7(3) . .
C21 C22 C23 C24 179.0(3) . .
C27 C22 C23 C24 -0.6(4) . .
C22 C23 C24 C25 0.8(5) . .
C23 C24 C25 C26 0.1(5) . .
C24 C25 C26 C27 -1.3(5) . .
C25 C26 C27 C21 -177.7(3) . 2_667
C25 C26 C27 C22 1.5(5) . .
C21 C22 C27 C21 -0.9(5) . 2_667
C23 C22 C27 C21 178.7(3) . 2_667
C21 C22 C27 C26 179.9(3) . .
C23 C22 C27 C26 -0.5(4) . .
C39 N12 C28 C29 117.6(3) . .
N11 N12 C28 C29 -66.8(3) . .
C39 N12 C28 C34 -62.9(4) . 2_876
N11 N12 C28 C34 112.7(3) . 2_876
C34 C28 C29 C30 179.9(3) 2_876 .
N12 C28 C29 C30 -0.6(4) . .
C34 C28 C29 C34 0.4(4) 2_876 .
N12 C28 C29 C34 179.9(2) . .
C28 C29 C30 C31 180.0(3) . .
C34 C29 C30 C31 -0.5(4) . .
C29 C30 C31 C32 -0.1(4) . .
C30 C31 C32 C33 1.1(5) . .
C31 C32 C33 C34 -1.6(4) . .
C32 C33 C34 C28 -179.1(3) . 2_876
C32 C33 C34 C29 0.9(4) . .
C28 C29 C34 C28 -0.4(4) . 2_876
C30 C29 C34 C28 -179.9(2) . 2_876
C28 C29 C34 C33 179.6(2) . .
C30 C29 C34 C33 0.1(4) . .
N12 N11 C38 N10 0.2(3) . .
C39 N10 C38 N11 -0.6(3) . .
Cu1 N10 C38 N11 166.54(18) . .
C38 N10 C39 N12 0.7(3) . .
Cu1 N10 C39 N12 -166.79(17) . .
N11 N12 C39 N10 -0.7(3) . .
C28 N12 C39 N10 175.3(2) . .
