#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:52:56 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063589.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_7063589
loop_
_publ_author_name
'Jain, Isha'
Rohini,
'Jain, Ravish Kumar'
'Devi, Sudha'
'Malik, Payal'
_publ_section_title
;
 Neutral self-assembly of dinuclear copper(ii) metallacycles derived from
 Schiff base ligands: synthesis, characterization and catalysis
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              951
_journal_page_last               958
_journal_paper_doi               10.1039/D4NJ03994G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C84 H100 Cu2 N4 O6, 3.5 (C H3 O H)'
_chemical_formula_sum            'C84 H100 Cu2 N4 O6'
_chemical_formula_weight         1388.75
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                100.308(2)
_cell_angle_beta                 97.885(2)
_cell_angle_gamma                91.231(2)
_cell_formula_units_Z            4
_cell_length_a                   17.0366(11)
_cell_length_b                   19.0753(12)
_cell_length_c                   26.8991(18)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.70
_cell_volume                     8509.7(10)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            322386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       plate
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1835
_refine_ls_number_reflns         29922
_refine_ls_number_restraints     1058
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+12.1462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22503
_reflns_number_total             29922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03994g2.cif
_cod_data_source_block           CuOXY_100K
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063589--7063590.cif.
;
_cod_database_code               7063589
_shelx_shelxl_version_number     2019/3
_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   0.833
_shelx_estimated_absorpt_t_max   0.957
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 1.04251(2) 0.52991(2) 0.25940(2) 0.02036(9) Uani 1 1 d . U . . .
Cu2 Cu 0.82522(2) 0.36068(2) 0.22040(2) 0.02119(9) Uani 1 1 d . U . . .
C1 C 1.03856(18) 0.59839(16) 0.36435(11) 0.0204(6) Uani 1 1 d . U . . .
C2 C 0.96439(19) 0.62839(16) 0.35067(11) 0.0225(7) Uani 1 1 d . U . . .
C3 C 0.92765(19) 0.67212(17) 0.38798(12) 0.0258(7) Uani 1 1 d . U . . .
H3 H 0.877621 0.690322 0.377989 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9614(2) 0.68928(19) 0.43800(12) 0.0302(8) Uani 1 1 d . U . . .
C5 C 1.0353(2) 0.65975(18) 0.45094(12) 0.0280(7) Uani 1 1 d . U . . .
H5 H 1.059430 0.670703 0.485576 0.034 Uiso 1 1 calc R U . . .
C6 C 1.07480(19) 0.61616(17) 0.41682(12) 0.0239(7) Uani 1 1 d . U . . .
C7 C 1.15611(19) 0.58812(18) 0.43387(12) 0.0270(7) Uani 1 1 d . U . . .
C8 C 1.1848(2) 0.61456(19) 0.49112(12) 0.0318(8) Uani 1 1 d . U . . .
H8A H 1.187214 0.666829 0.498502 0.048 Uiso 1 1 calc R U . . .
H8B H 1.147828 0.596388 0.511206 0.048 Uiso 1 1 calc R U . . .
H8C H 1.237721 0.597291 0.500105 0.048 Uiso 1 1 calc R U . . .
C9 C 1.2178(2) 0.6160(2) 0.40450(13) 0.0398(9) Uani 1 1 d . U . . .
H9A H 1.218898 0.668206 0.410512 0.060 Uiso 1 1 calc R U . . .
H9B H 1.270316 0.600165 0.416382 0.060 Uiso 1 1 calc R U . . .
H9C H 1.203567 0.597252 0.367907 0.060 Uiso 1 1 calc R U . . .
C10 C 1.1537(2) 0.50624(19) 0.42485(14) 0.0376(9) Uani 1 1 d . U . . .
H10A H 1.206303 0.490140 0.436092 0.056 Uiso 1 1 calc R U . . .
H10B H 1.115039 0.489101 0.444299 0.056 Uiso 1 1 calc R U . . .
H10C H 1.138129 0.487237 0.388395 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9214(2) 0.7368(2) 0.47905(13) 0.0420(9) Uani 1 1 d . U . . .
C12 C 0.8739(4) 0.7941(3) 0.45521(18) 0.100(2) Uani 1 1 d . U . . .
H12A H 0.909831 0.823539 0.441080 0.149 Uiso 1 1 calc R U . . .
H12B H 0.832665 0.770589 0.427917 0.149 Uiso 1 1 calc R U . . .
H12C H 0.849110 0.824358 0.481581 0.149 Uiso 1 1 calc R U . . .
C13 C 0.8672(3) 0.6909(3) 0.5010(2) 0.095(2) Uani 1 1 d . U . . .
H13A H 0.828284 0.664369 0.473493 0.143 Uiso 1 1 calc R U . . .
H13B H 0.898483 0.657290 0.518128 0.143 Uiso 1 1 calc R U . . .
H13C H 0.839427 0.721212 0.525765 0.143 Uiso 1 1 calc R U . . .
C14 C 0.9811(3) 0.7775(2) 0.52197(15) 0.0510(11) Uani 1 1 d . U . . .
H14A H 1.016677 0.807482 0.508029 0.077 Uiso 1 1 calc R U . . .
H14B H 0.953101 0.807558 0.546657 0.077 Uiso 1 1 calc R U . . .
H14C H 1.012158 0.743635 0.539020 0.077 Uiso 1 1 calc R U . . .
C15 C 0.92276(19) 0.61687(16) 0.29970(11) 0.0212(7) Uani 1 1 d . U . . .
H15 H 0.872026 0.636572 0.295775 0.025 Uiso 1 1 calc R U . . .
C16 C 0.89522(18) 0.58442(16) 0.21092(11) 0.0207(6) Uani 1 1 d . U . . .
C17 C 0.88278(18) 0.52444(16) 0.17245(11) 0.0203(6) Uani 1 1 d . U . . .
C18 C 0.83165(19) 0.52578(17) 0.12785(12) 0.0235(7) Uani 1 1 d . U . . .
H18 H 0.822062 0.483990 0.102282 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7947(2) 0.58741(18) 0.12040(12) 0.0286(7) Uani 1 1 d . U . . .
H19 H 0.759629 0.587995 0.089802 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8086(2) 0.64842(18) 0.15752(12) 0.0311(8) Uani 1 1 d . U . . .
H20 H 0.784014 0.691194 0.152116 0.037 Uiso 1 1 calc R U . . .
C21 C 0.85822(19) 0.64704(17) 0.20241(12) 0.0259(7) Uani 1 1 d . U . . .
H21 H 0.867419 0.689011 0.227837 0.031 Uiso 1 1 calc R U . . .
C22 C 0.93747(18) 0.41321(16) 0.14104(11) 0.0210(7) Uani 1 1 d . U . . .
C23 C 0.93534(18) 0.34070(16) 0.14376(11) 0.0210(6) Uani 1 1 d . U . . .
C24 C 0.9551(2) 0.29176(17) 0.10270(12) 0.0275(7) Uani 1 1 d . U . . .
H24 H 0.952118 0.242213 0.103543 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9789(2) 0.31445(18) 0.06080(12) 0.0316(8) Uani 1 1 d . U . . .
H25 H 0.991543 0.280493 0.032988 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9843(2) 0.38626(17) 0.05935(12) 0.0284(7) Uani 1 1 d . U . . .
H26 H 1.002165 0.401871 0.031034 0.034 Uiso 1 1 calc R U . . .
C27 C 0.96365(19) 0.43559(17) 0.09928(12) 0.0238(7) Uani 1 1 d . U . . .
H27 H 0.967358 0.485042 0.098199 0.029 Uiso 1 1 calc R U . . .
C28 C 0.95038(19) 0.26526(16) 0.20368(12) 0.0238(7) Uani 1 1 d . U . . .
H28 H 0.995397 0.250817 0.187837 0.029 Uiso 1 1 calc R U . . .
C29 C 0.93316(19) 0.22784(17) 0.24279(12) 0.0248(7) Uani 1 1 d . U . . .
C30 C 0.87252(19) 0.24638(17) 0.27387(12) 0.0239(7) Uani 1 1 d . U . . .
C31 C 0.8596(2) 0.20117(18) 0.30998(12) 0.0309(8) Uani 1 1 d . U . . .
C32 C 0.9074(2) 0.14367(19) 0.31260(13) 0.0370(9) Uani 1 1 d . U . . .
H32 H 0.897944 0.113969 0.336185 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9688(2) 0.12563(18) 0.28329(14) 0.0353(8) Uani 1 1 d D U . . .
C34 C 0.9803(2) 0.16876(17) 0.24892(13) 0.0307(8) Uani 1 1 d . U . . .
H34 H 1.021457 0.158668 0.228509 0.037 Uiso 1 1 calc R U . . .
C35 C 1.0239(4) 0.0617(3) 0.2853(3) 0.0348(15) Uani 0.694(9) 1 d D U P A 5
C36 C 1.1111(4) 0.0806(4) 0.2863(3) 0.0378(15) Uani 0.694(9) 1 d D U P A 5
H36A H 1.118049 0.101044 0.256210 0.057 Uiso 0.694(9) 1 calc R U P A 5
H36B H 1.130257 0.115415 0.317298 0.057 Uiso 0.694(9) 1 calc R U P A 5
H36C H 1.141349 0.037421 0.286135 0.057 Uiso 0.694(9) 1 calc R U P A 5
C37 C 1.0161(8) 0.0298(6) 0.3333(4) 0.079(4) Uani 0.694(9) 1 d D U P A 5
H37A H 0.960231 0.016999 0.333801 0.119 Uiso 0.694(9) 1 calc R U P A 5
H37B H 1.047132 -0.012961 0.332786 0.119 Uiso 0.694(9) 1 calc R U P A 5
H37C H 1.036040 0.065033 0.363949 0.119 Uiso 0.694(9) 1 calc R U P A 5
C38 C 0.9980(4) 0.0023(3) 0.2384(3) 0.063(2) Uani 0.694(9) 1 d D U P A 5
H38A H 0.941736 -0.010999 0.236766 0.095 Uiso 0.694(9) 1 calc R U P A 5
H38B H 1.006350 0.019609 0.207251 0.095 Uiso 0.694(9) 1 calc R U P A 5
H38C H 1.029626 -0.039495 0.241384 0.095 Uiso 0.694(9) 1 calc R U P A 5
C35' C 1.0031(10) 0.0566(8) 0.2955(6) 0.0348(15) Uani 0.306(9) 1 d D U P A 6
C36' C 1.0709(14) 0.0524(11) 0.2651(7) 0.066(5) Uani 0.306(9) 1 d D U P A 6
H36D H 1.050329 0.049033 0.228806 0.099 Uiso 0.306(9) 1 calc R U P A 6
H36E H 1.105951 0.095338 0.276725 0.099 Uiso 0.306(9) 1 calc R U P A 6
H36F H 1.100804 0.010194 0.269754 0.099 Uiso 0.306(9) 1 calc R U P A 6
C37' C 0.9407(11) -0.0032(7) 0.2752(7) 0.070(5) Uani 0.306(9) 1 d D U P A 6
H37D H 0.897840 0.001845 0.296235 0.104 Uiso 0.306(9) 1 calc R U P A 6
H37E H 0.919172 -0.000906 0.239823 0.104 Uiso 0.306(9) 1 calc R U P A 6
H37F H 0.964689 -0.049227 0.276332 0.104 Uiso 0.306(9) 1 calc R U P A 6
C38' C 1.0290(13) 0.0619(10) 0.3519(6) 0.044(4) Uani 0.306(9) 1 d D U P A 6
H38D H 0.982252 0.064458 0.369610 0.066 Uiso 0.306(9) 1 calc R U P A 6
H38E H 1.058247 0.019858 0.357982 0.066 Uiso 0.306(9) 1 calc R U P A 6
H38F H 1.063394 0.105002 0.364954 0.066 Uiso 0.306(9) 1 calc R U P A 6
C39 C 0.7930(2) 0.2169(2) 0.34304(13) 0.0385(9) Uani 1 1 d . U . . .
C40 C 0.8057(2) 0.2914(2) 0.37696(13) 0.0371(9) Uani 1 1 d . U . . .
H40A H 0.856837 0.294559 0.399090 0.056 Uiso 1 1 calc R U . . .
H40B H 0.805255 0.327686 0.355366 0.056 Uiso 1 1 calc R U . . .
H40C H 0.762971 0.299325 0.398032 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7128(2) 0.2125(2) 0.30860(15) 0.0482(11) Uani 1 1 d . U . . .
H41A H 0.670507 0.222495 0.329780 0.072 Uiso 1 1 calc R U . . .
H41B H 0.713353 0.247621 0.286152 0.072 Uiso 1 1 calc R U . . .
H41C H 0.703372 0.164514 0.287873 0.072 Uiso 1 1 calc R U . . .
C42 C 0.7889(3) 0.1622(2) 0.37873(16) 0.0569(12) Uani 1 1 d . U . . .
H42A H 0.839601 0.163985 0.401210 0.085 Uiso 1 1 calc R U . . .
H42B H 0.746273 0.173872 0.399419 0.085 Uiso 1 1 calc R U . . .
H42C H 0.778310 0.114239 0.358228 0.085 Uiso 1 1 calc R U . . .
C43 C 0.90142(19) 0.45407(16) 0.33310(11) 0.0225(7) Uani 1 1 d . U . . .
C44 C 0.9311(2) 0.47475(17) 0.38476(12) 0.0247(7) Uani 1 1 d . U . . .
H44 H 0.985561 0.469900 0.396336 0.030 Uiso 1 1 calc R U . . .
C45 C 0.8813(2) 0.50231(18) 0.41921(12) 0.0298(8) Uani 1 1 d . U . . .
H45 H 0.901796 0.516596 0.454337 0.036 Uiso 1 1 calc R U . . .
C46 C 0.8014(2) 0.50919(18) 0.40268(12) 0.0305(8) Uani 1 1 d . U . . .
H46 H 0.767183 0.527277 0.426504 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7722(2) 0.48970(17) 0.35167(12) 0.0269(7) Uani 1 1 d . U . . .
H47 H 0.717323 0.493805 0.340658 0.032 Uiso 1 1 calc R U . . .
C48 C 0.82174(18) 0.46386(16) 0.31554(11) 0.0216(7) Uani 1 1 d . U . . .
C49 C 0.74146(18) 0.48806(17) 0.24376(12) 0.0234(7) Uani 1 1 d . U . . .
H49 H 0.732537 0.530487 0.266369 0.028 Uiso 1 1 calc R U . . .
C50 C 0.69872(18) 0.47913(17) 0.19329(11) 0.0225(7) Uani 1 1 d . U . . .
C51 C 0.64779(19) 0.53397(18) 0.18335(12) 0.0259(7) Uani 1 1 d . U . . .
H51 H 0.643933 0.573211 0.210031 0.031 Uiso 1 1 calc R U . . .
C52 C 0.60346(19) 0.53249(18) 0.13621(12) 0.0255(7) Uani 1 1 d . U . . .
C53 C 0.60935(19) 0.47193(18) 0.09883(12) 0.0263(7) Uani 1 1 d . U . . .
H53 H 0.577197 0.468908 0.066669 0.032 Uiso 1 1 calc R U . . .
C54 C 0.65812(19) 0.41659(17) 0.10516(12) 0.0256(7) Uani 1 1 d . U . . .
C55 C 0.70703(18) 0.42031(16) 0.15383(12) 0.0226(7) Uani 1 1 d . U . . .
C56 C 0.6610(2) 0.35230(18) 0.06151(13) 0.0359(9) Uani 1 1 d . U . . .
C57 C 0.7448(3) 0.3465(2) 0.04705(15) 0.0520(11) Uani 1 1 d . U . . .
H57A H 0.760493 0.390554 0.036240 0.078 Uiso 1 1 calc R U . . .
H57B H 0.782041 0.339256 0.076660 0.078 Uiso 1 1 calc R U . . .
H57C H 0.745560 0.306043 0.018988 0.078 Uiso 1 1 calc R U . . .
C58 C 0.6345(3) 0.2847(2) 0.07855(17) 0.0615(14) Uani 1 1 d . U . . .
H58A H 0.580878 0.289693 0.087582 0.092 Uiso 1 1 calc R U . . .
H58B H 0.634614 0.243849 0.050683 0.092 Uiso 1 1 calc R U . . .
H58C H 0.671095 0.277062 0.108354 0.092 Uiso 1 1 calc R U . . .
C59 C 0.6036(2) 0.3589(2) 0.01364(13) 0.0421(10) Uani 1 1 d . U . . .
H59A H 0.618325 0.401914 0.001191 0.063 Uiso 1 1 calc R U . . .
H59B H 0.606204 0.316887 -0.012916 0.063 Uiso 1 1 calc R U . . .
H59C H 0.549416 0.362187 0.022030 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5497(2) 0.5925(2) 0.12373(13) 0.0320(8) Uani 1 1 d . U . . .
C61 C 0.5675(3) 0.6605(2) 0.16461(14) 0.0536(12) Uani 1 1 d . U . . .
H61A H 0.623353 0.676012 0.167288 0.080 Uiso 1 1 calc R U . . .
H61B H 0.533692 0.698207 0.155011 0.080 Uiso 1 1 calc R U . . .
H61C H 0.556769 0.650479 0.197601 0.080 Uiso 1 1 calc R U . . .
C62 C 0.5649(2) 0.61264(18) 0.07315(12) 0.0316(8) Uani 1 1 d . U . . .
H62A H 0.620538 0.628918 0.075876 0.047 Uiso 1 1 calc R U . . .
H62B H 0.553399 0.570908 0.045701 0.047 Uiso 1 1 calc R U . . .
H62C H 0.530490 0.650993 0.065498 0.047 Uiso 1 1 calc R U . . .
C63 C 0.4632(2) 0.5673(3) 0.1189(2) 0.0649(14) Uani 1 1 d . U . . .
H63A H 0.452864 0.554310 0.151132 0.097 Uiso 1 1 calc R U . . .
H63B H 0.429004 0.605801 0.111163 0.097 Uiso 1 1 calc R U . . .
H63C H 0.451912 0.525717 0.091365 0.097 Uiso 1 1 calc R U . . .
C64 C 1.11918(18) 0.40947(16) 0.21095(12) 0.0222(7) Uani 1 1 d . U . . .
H64 H 1.132642 0.360970 0.207892 0.027 Uiso 1 1 calc R U . . .
C65 C 1.13737(18) 0.44454(16) 0.17122(12) 0.0218(7) Uani 1 1 d . U . . .
C66 C 1.1782(2) 0.40462(18) 0.13428(13) 0.0311(8) Uani 1 1 d . U . . .
H66 H 1.190755 0.357149 0.137335 0.037 Uiso 1 1 calc R U . . .
C67 C 1.2004(2) 0.4316(2) 0.09437(14) 0.0404(9) Uani 1 1 d D U . . .
C68 C 1.1811(2) 0.50292(19) 0.09190(14) 0.0380(9) Uani 1 1 d . U . . .
H68 H 1.197366 0.523036 0.064890 0.046 Uiso 1 1 calc R U . . .
C69 C 1.1403(2) 0.54533(17) 0.12601(12) 0.0269(7) Uani 1 1 d . U . . .
C70 C 1.11554(18) 0.51554(16) 0.16718(11) 0.0211(7) Uani 1 1 d . U . . .
C71 C 1.1225(2) 0.62284(18) 0.12078(13) 0.0298(8) Uani 1 1 d . U . . .
C72 C 1.1592(2) 0.6450(2) 0.07617(15) 0.0425(10) Uani 1 1 d . U . . .
H72A H 1.216734 0.640149 0.081723 0.064 Uiso 1 1 calc R U . . .
H72B H 1.136284 0.614122 0.044063 0.064 Uiso 1 1 calc R U . . .
H72C H 1.147830 0.694684 0.074425 0.064 Uiso 1 1 calc R U . . .
C73 C 1.1583(2) 0.67400(19) 0.17013(15) 0.0396(9) Uani 1 1 d . U . . .
H73A H 1.215589 0.668346 0.176584 0.059 Uiso 1 1 calc R U . . .
H73B H 1.148198 0.723296 0.166340 0.059 Uiso 1 1 calc R U . . .
H73C H 1.133713 0.662905 0.198865 0.059 Uiso 1 1 calc R U . . .
C74 C 1.0324(2) 0.63132(18) 0.11030(13) 0.0303(8) Uani 1 1 d . U . . .
H74A H 1.010049 0.598661 0.078879 0.045 Uiso 1 1 calc R U . . .
H74B H 1.007652 0.620157 0.138933 0.045 Uiso 1 1 calc R U . . .
H74C H 1.022136 0.680549 0.106409 0.045 Uiso 1 1 calc R U . . .
C75 C 1.08093(18) 0.39018(16) 0.28770(11) 0.0220(7) Uani 1 1 d . U . . .
C76 C 1.01321(18) 0.38778(16) 0.31153(11) 0.0223(7) Uani 1 1 d . U . . .
C77 C 1.0075(2) 0.34033(17) 0.34496(12) 0.0256(7) Uani 1 1 d . U . . .
H77 H 0.960926 0.337576 0.360456 0.031 Uiso 1 1 calc R U . . .
C78 C 1.0697(2) 0.29732(19) 0.35551(13) 0.0323(8) Uani 1 1 d . U . . .
H78 H 1.065224 0.264864 0.378073 0.039 Uiso 1 1 calc R U . . .
C79 C 1.1375(2) 0.3008(2) 0.33396(14) 0.0367(9) Uani 1 1 d . U . . .
H79 H 1.180164 0.271679 0.342071 0.044 Uiso 1 1 calc R U . . .
C80 C 1.1438(2) 0.34741(18) 0.29999(12) 0.0296(8) Uani 1 1 d . U . . .
H80 H 1.190967 0.350084 0.285136 0.035 Uiso 1 1 calc R U . . .
C81 C 1.2570(6) 0.3924(6) 0.0582(4) 0.038(3) Uani 0.521(9) 1 d D U P B 3
C82 C 1.2907(8) 0.4400(8) 0.0256(5) 0.044(3) Uani 0.521(9) 1 d D U P B 3
H82A H 1.247190 0.461400 0.006675 0.065 Uiso 0.521(9) 1 calc R U P B 3
H82B H 1.325858 0.477757 0.047629 0.065 Uiso 0.521(9) 1 calc R U P B 3
H82C H 1.320866 0.411284 0.001443 0.065 Uiso 0.521(9) 1 calc R U P B 3
C83 C 1.3260(6) 0.3603(6) 0.0868(4) 0.067(3) Uani 0.521(9) 1 d D U P B 3
H83A H 1.360415 0.398535 0.108917 0.101 Uiso 0.521(9) 1 calc R U P B 3
H83B H 1.305687 0.328849 0.107752 0.101 Uiso 0.521(9) 1 calc R U P B 3
H83C H 1.356345 0.332698 0.062340 0.101 Uiso 0.521(9) 1 calc R U P B 3
C84 C 1.2005(6) 0.3362(6) 0.0229(4) 0.066(4) Uani 0.521(9) 1 d D U P B 3
H84A H 1.157154 0.359595 0.005432 0.099 Uiso 0.521(9) 1 calc R U P B 3
H84B H 1.229269 0.308267 -0.002370 0.099 Uiso 0.521(9) 1 calc R U P B 3
H84C H 1.178612 0.304418 0.043043 0.099 Uiso 0.521(9) 1 calc R U P B 3
C81' C 1.2283(7) 0.3832(6) 0.0472(4) 0.040(3) Uani 0.479(9) 1 d D U P B 4
C82' C 1.1681(6) 0.3712(6) -0.0027(3) 0.055(3) Uani 0.479(9) 1 d D U P B 4
H82D H 1.119836 0.346334 0.002629 0.083 Uiso 0.479(9) 1 calc R U P B 4
H82E H 1.154744 0.417404 -0.011849 0.083 Uiso 0.479(9) 1 calc R U P B 4
H82F H 1.191615 0.342329 -0.030269 0.083 Uiso 0.479(9) 1 calc R U P B 4
C83' C 1.3036(10) 0.4218(9) 0.0394(7) 0.057(4) Uani 0.479(9) 1 d D U P B 4
H83D H 1.290731 0.468803 0.031432 0.086 Uiso 0.479(9) 1 calc R U P B 4
H83E H 1.342101 0.427692 0.070565 0.086 Uiso 0.479(9) 1 calc R U P B 4
H83F H 1.326259 0.393828 0.010996 0.086 Uiso 0.479(9) 1 calc R U P B 4
C84' C 1.2510(7) 0.3098(5) 0.0595(4) 0.065(4) Uani 0.479(9) 1 d D U P B 4
H84D H 1.203513 0.283809 0.064795 0.098 Uiso 0.479(9) 1 calc R U P B 4
H84E H 1.274046 0.282585 0.031054 0.098 Uiso 0.479(9) 1 calc R U P B 4
H84F H 1.289888 0.316449 0.090623 0.098 Uiso 0.479(9) 1 calc R U P B 4
N1 N 1.08651(15) 0.43512(13) 0.25094(9) 0.0203(5) Uani 1 1 d . U . . .
N2 N 0.94534(15) 0.58301(13) 0.25815(9) 0.0201(5) Uani 1 1 d . U . . .
N3 N 0.91177(15) 0.31679(13) 0.18715(9) 0.0206(5) Uani 1 1 d . U . . .
N4 N 0.79105(15) 0.44540(13) 0.26266(9) 0.0212(6) Uani 1 1 d . U . . .
O1 O 0.91773(12) 0.46158(11) 0.18229(7) 0.0213(5) Uani 1 1 d . U . . .
O2 O 1.07289(13) 0.55231(11) 0.19824(8) 0.0229(5) Uani 1 1 d . U . . .
O3 O 1.07219(12) 0.55468(11) 0.33147(8) 0.0244(5) Uani 1 1 d . U . . .
O4 O 0.95048(12) 0.42918(11) 0.29734(7) 0.0205(5) Uani 1 1 d . U . . .
O5 O 0.83088(12) 0.30227(11) 0.27110(8) 0.0239(5) Uani 1 1 d . U . . .
O6 O 0.75794(13) 0.37141(11) 0.15990(8) 0.0261(5) Uani 1 1 d . U . . .
Cu3 Cu 0.52932(2) 0.86452(2) 0.21891(2) 0.02293(10) Uani 1 1 d . U . . .
Cu4 Cu 0.33885(2) 1.03033(2) 0.26665(2) 0.02152(9) Uani 1 1 d . U . . .
C85 C 0.50936(19) 0.74748(16) 0.27098(11) 0.0224(7) Uani 1 1 d . U . . .
C86 C 0.43280(19) 0.72849(16) 0.24244(11) 0.0233(7) Uani 1 1 d . U . . .
C87 C 0.3905(2) 0.66645(17) 0.24818(12) 0.0287(7) Uani 1 1 d . U . . .
H87 H 0.338528 0.655895 0.229924 0.034 Uiso 1 1 calc R U . . .
C88 C 0.4215(2) 0.62115(18) 0.27898(13) 0.0335(8) Uani 1 1 d D U . . .
C89 C 0.4979(2) 0.64007(17) 0.30596(12) 0.0328(8) Uani 1 1 d . U . . .
H89 H 0.520514 0.608922 0.327297 0.039 Uiso 1 1 calc R U . . .
C90 C 0.5425(2) 0.70046(17) 0.30380(12) 0.0265(7) Uani 1 1 d . U . . .
C91 C 0.6265(2) 0.71750(18) 0.33460(13) 0.0311(8) Uani 1 1 d . U . . .
C92 C 0.6508(3) 0.6604(2) 0.36685(16) 0.0492(11) Uani 1 1 d . U . . .
H92A H 0.612348 0.657331 0.390455 0.074 Uiso 1 1 calc R U . . .
H92B H 0.651795 0.614055 0.344290 0.074 Uiso 1 1 calc R U . . .
H92C H 0.703594 0.673318 0.386324 0.074 Uiso 1 1 calc R U . . .
C93 C 0.6292(2) 0.78945(18) 0.37182(12) 0.0311(8) Uani 1 1 d . U . . .
H93A H 0.613990 0.827288 0.352586 0.047 Uiso 1 1 calc R U . . .
H93B H 0.592136 0.786546 0.396314 0.047 Uiso 1 1 calc R U . . .
H93C H 0.683038 0.800224 0.390211 0.047 Uiso 1 1 calc R U . . .
C94 C 0.6885(2) 0.7203(2) 0.29815(14) 0.0398(9) Uani 1 1 d . U . . .
H94A H 0.674609 0.756333 0.277050 0.060 Uiso 1 1 calc R U . . .
H94B H 0.741061 0.732811 0.318148 0.060 Uiso 1 1 calc R U . . .
H94C H 0.689262 0.673548 0.276114 0.060 Uiso 1 1 calc R U . . .
C95 C 0.3874(9) 0.5471(7) 0.2836(7) 0.041(3) Uani 0.52(3) 1 d D U P C 7
C96 C 0.4344(13) 0.4878(6) 0.2570(4) 0.059(4) Uani 0.52(3) 1 d D U P C 7
H96A H 0.489316 0.491753 0.274201 0.088 Uiso 0.52(3) 1 calc R U P C 7
H96B H 0.410236 0.441337 0.258538 0.088 Uiso 0.52(3) 1 calc R U P C 7
H96C H 0.433794 0.492449 0.221254 0.088 Uiso 0.52(3) 1 calc R U P C 7
C97 C 0.3904(18) 0.5376(17) 0.3398(8) 0.046(5) Uani 0.52(3) 1 d D U P C 7
H97A H 0.445618 0.542180 0.356487 0.069 Uiso 0.52(3) 1 calc R U P C 7
H97B H 0.359781 0.574339 0.357799 0.069 Uiso 0.52(3) 1 calc R U P C 7
H97C H 0.367675 0.490307 0.340738 0.069 Uiso 0.52(3) 1 calc R U P C 7
C98 C 0.3027(11) 0.5404(10) 0.2566(8) 0.070(5) Uani 0.52(3) 1 d D U P C 7
H98A H 0.272109 0.578184 0.273367 0.106 Uiso 0.52(3) 1 calc R U P C 7
H98B H 0.302466 0.544849 0.220842 0.106 Uiso 0.52(3) 1 calc R U P C 7
H98C H 0.278908 0.493737 0.258127 0.106 Uiso 0.52(3) 1 calc R U P C 7
C95' C 0.3668(10) 0.5568(6) 0.2822(7) 0.036(3) Uani 0.48(3) 1 d D U P C 8
C96' C 0.3855(17) 0.544(2) 0.3371(9) 0.053(6) Uani 0.48(3) 1 d D U P C 8
H96D H 0.372975 0.586121 0.360795 0.079 Uiso 0.48(3) 1 calc R U P C 8
H96E H 0.353640 0.502493 0.341092 0.079 Uiso 0.48(3) 1 calc R U P C 8
H96F H 0.441998 0.535045 0.344540 0.079 Uiso 0.48(3) 1 calc R U P C 8
C97' C 0.2775(8) 0.5656(9) 0.2740(5) 0.046(3) Uani 0.48(3) 1 d D U P C 8
H97D H 0.264089 0.605862 0.299071 0.069 Uiso 0.48(3) 1 calc R U P C 8
H97E H 0.261134 0.574702 0.239477 0.069 Uiso 0.48(3) 1 calc R U P C 8
H97F H 0.249890 0.521922 0.278260 0.069 Uiso 0.48(3) 1 calc R U P C 8
C98' C 0.3846(17) 0.4938(8) 0.2426(9) 0.089(7) Uani 0.48(3) 1 d D U P C 8
H98D H 0.441718 0.486697 0.246826 0.134 Uiso 0.48(3) 1 calc R U P C 8
H98E H 0.356068 0.450721 0.247050 0.134 Uiso 0.48(3) 1 calc R U P C 8
H98F H 0.367312 0.503501 0.208268 0.134 Uiso 0.48(3) 1 calc R U P C 8
C99 C 0.39512(19) 0.76777(16) 0.20615(11) 0.0228(7) Uani 1 1 d . U . . .
H99 H 0.341436 0.753637 0.192822 0.027 Uiso 1 1 calc R U . . .
C100 C 0.37863(19) 0.84661(17) 0.14878(11) 0.0236(7) Uani 1 1 d . U . . .
C101 C 0.3316(2) 0.79946(17) 0.10910(12) 0.0289(8) Uani 1 1 d . U . . .
H101 H 0.331905 0.749646 0.109004 0.035 Uiso 1 1 calc R U . . .
C102 C 0.2850(2) 0.82415(18) 0.07033(12) 0.0332(8) Uani 1 1 d . U . . .
H102 H 0.253432 0.791488 0.043981 0.040 Uiso 1 1 calc R U . . .
C103 C 0.2843(2) 0.89681(18) 0.06989(12) 0.0308(8) Uani 1 1 d . U . . .
H103 H 0.251644 0.914143 0.043591 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3315(2) 0.94384(18) 0.10804(12) 0.0269(7) Uani 1 1 d . U . . .
H104 H 0.331253 0.993561 0.107734 0.032 Uiso 1 1 calc R U . . .
C105 C 0.3788(2) 0.91912(16) 0.14654(11) 0.0244(7) Uani 1 1 d . U . . .
C106 C 0.4532(2) 1.03041(16) 0.17634(12) 0.0236(7) Uani 1 1 d . U . . .
C107 C 0.4804(2) 1.03389(18) 0.13052(12) 0.0288(8) Uani 1 1 d . U . . .
H107 H 0.478006 0.992323 0.104834 0.035 Uiso 1 1 calc R U . . .
C108 C 0.5113(2) 1.09835(19) 0.12214(13) 0.0339(8) Uani 1 1 d . U . . .
H108 H 0.529713 1.100812 0.090705 0.041 Uiso 1 1 calc R U . . .
C109 C 0.5149(2) 1.15854(19) 0.15957(13) 0.0346(8) Uani 1 1 d . U . . .
H109 H 0.534859 1.202699 0.153550 0.042 Uiso 1 1 calc R U . . .
C110 C 0.4898(2) 1.15494(18) 0.20579(13) 0.0297(8) Uani 1 1 d . U . . .
H110 H 0.493065 1.196671 0.231392 0.036 Uiso 1 1 calc R U . . .
C111 C 0.45959(19) 1.09047(17) 0.21539(12) 0.0241(7) Uani 1 1 d . U . . .
C112 C 0.47726(19) 1.12225(16) 0.30426(12) 0.0227(7) Uani 1 1 d . U . . .
H112 H 0.525211 1.144552 0.299248 0.027 Uiso 1 1 calc R U . . .
C113 C 0.46097(19) 1.13186(16) 0.35607(11) 0.0210(7) Uani 1 1 d . U . . .
C114 C 0.51503(19) 1.17766(17) 0.39228(12) 0.0238(7) Uani 1 1 d . U . . .
H114 H 0.559649 1.198006 0.381413 0.029 Uiso 1 1 calc R U . . .
C115 C 0.50543(19) 1.19400(17) 0.44295(12) 0.0254(7) Uani 1 1 d . U . . .
C116 C 0.43893(19) 1.16159(17) 0.45689(11) 0.0238(7) Uani 1 1 d . U . . .
H116 H 0.431493 1.172199 0.491763 0.029 Uiso 1 1 calc R U . . .
C117 C 0.38345(18) 1.11542(16) 0.42377(11) 0.0214(7) Uani 1 1 d . U . . .
C118 C 0.39479(18) 1.09851(16) 0.37082(11) 0.0202(6) Uani 1 1 d . U . . .
C119 C 0.5659(2) 1.2427(2) 0.48269(13) 0.0340(8) Uani 1 1 d . U . . .
C120 C 0.6335(3) 1.1993(3) 0.50138(16) 0.0591(12) Uani 1 1 d . U . . .
H12D H 0.658053 1.175890 0.472260 0.089 Uiso 1 1 calc R U . . .
H12E H 0.673202 1.230901 0.525396 0.089 Uiso 1 1 calc R U . . .
H12F H 0.613067 1.163130 0.518574 0.089 Uiso 1 1 calc R U . . .
C121 C 0.5989(3) 1.3031(3) 0.45889(17) 0.0728(16) Uani 1 1 d . U . . .
H12G H 0.555075 1.331141 0.446818 0.109 Uiso 1 1 calc R U . . .
H12H H 0.636706 1.334155 0.484667 0.109 Uiso 1 1 calc R U . . .
H12I H 0.625726 1.282439 0.430101 0.109 Uiso 1 1 calc R U . . .
C122 C 0.5280(2) 1.2791(2) 0.52836(14) 0.0426(9) Uani 1 1 d . U . . .
H12J H 0.484200 1.307237 0.516462 0.064 Uiso 1 1 calc R U . . .
H12K H 0.507666 1.242793 0.545517 0.064 Uiso 1 1 calc R U . . .
H12L H 0.567802 1.310563 0.552339 0.064 Uiso 1 1 calc R U . . .
C123 C 0.31110(19) 1.08420(18) 0.44200(11) 0.0251(7) Uani 1 1 d . U . . .
C124 C 0.3115(2) 1.00241(18) 0.43444(13) 0.0332(8) Uani 1 1 d . U . . .
H12M H 0.264633 0.984121 0.446413 0.050 Uiso 1 1 calc R U . . .
H12N H 0.310405 0.982573 0.398128 0.050 Uiso 1 1 calc R U . . .
H12O H 0.359550 0.988400 0.453973 0.050 Uiso 1 1 calc R U . . .
C125 C 0.2347(2) 1.1071(2) 0.41269(13) 0.0356(9) Uani 1 1 d . U . . .
H12P H 0.188446 1.087222 0.424289 0.053 Uiso 1 1 calc R U . . .
H12Q H 0.233849 1.159299 0.419087 0.053 Uiso 1 1 calc R U . . .
H12R H 0.233309 1.089441 0.376036 0.053 Uiso 1 1 calc R U . . .
C126 C 0.3090(2) 1.11188(18) 0.49933(12) 0.0278(7) Uani 1 1 d . U . . .
H12S H 0.262146 1.090858 0.509551 0.042 Uiso 1 1 calc R U . . .
H12T H 0.356998 1.098418 0.519296 0.042 Uiso 1 1 calc R U . . .
H12U H 0.306622 1.163955 0.505531 0.042 Uiso 1 1 calc R U . . .
C127 C 0.2178(2) 1.01973(17) 0.17842(11) 0.0246(7) Uani 1 1 d . U . . .
C128 C 0.1727(2) 1.05184(17) 0.13988(12) 0.0279(7) Uani 1 1 d . U . . .
C129 C 0.1141(2) 1.01003(18) 0.10589(12) 0.0315(8) Uani 1 1 d . U . . .
H129 H 0.085257 1.031231 0.080060 0.038 Uiso 1 1 calc R U . . .
C130 C 0.0943(2) 0.93843(17) 0.10702(12) 0.0281(7) Uani 1 1 d . U . . .
C131 C 0.1347(2) 0.90941(17) 0.14571(11) 0.0261(7) Uani 1 1 d . U . . .
H131 H 0.121671 0.861631 0.148267 0.031 Uiso 1 1 calc R U . . .
C132 C 0.1951(2) 0.94879(16) 0.18181(11) 0.0240(7) Uani 1 1 d . U . . .
C133 C 0.23195(19) 0.91162(16) 0.21972(11) 0.0230(7) Uani 1 1 d . U . . .
H133 H 0.214510 0.863150 0.216392 0.028 Uiso 1 1 calc R U . . .
C134 C 0.30976(19) 0.88917(16) 0.29332(11) 0.0220(7) Uani 1 1 d . U . . .
C135 C 0.2534(2) 0.84569(18) 0.30721(12) 0.0287(7) Uani 1 1 d . U . . .
H135 H 0.198983 0.849065 0.294632 0.034 Uiso 1 1 calc R U . . .
C136 C 0.2746(2) 0.79737(19) 0.33905(13) 0.0337(8) Uani 1 1 d . U . . .
H136 H 0.235419 0.767415 0.347773 0.040 Uiso 1 1 calc R U . . .
C137 C 0.3540(2) 0.79354(18) 0.35792(12) 0.0306(8) Uani 1 1 d . U . . .
H137 H 0.369387 0.760097 0.379267 0.037 Uiso 1 1 calc R U . . .
C138 C 0.4105(2) 0.83761(17) 0.34604(11) 0.0258(7) Uani 1 1 d . U . . .
H138 H 0.464652 0.835007 0.359578 0.031 Uiso 1 1 calc R U . . .
C139 C 0.38873(19) 0.88630(16) 0.31411(11) 0.0216(7) Uani 1 1 d . U . . .
C140 C 0.5119(2) 0.95468(15) 0.33369(11) 0.0224(7) Uani 1 1 d . U . . .
C141 C 0.5082(2) 0.97527(16) 0.38566(11) 0.0245(7) Uani 1 1 d . U . . .
H141 H 0.459528 0.969206 0.398273 0.029 Uiso 1 1 calc R U . . .
C142 C 0.5743(2) 1.00432(17) 0.41896(12) 0.0288(8) Uani 1 1 d . U . . .
H142 H 0.570974 1.018551 0.454270 0.035 Uiso 1 1 calc R U . . .
C143 C 0.6456(2) 1.01281(18) 0.40104(12) 0.0307(8) Uani 1 1 d . U . . .
H143 H 0.691580 1.031867 0.424030 0.037 Uiso 1 1 calc R U . . .
C144 C 0.6495(2) 0.99323(17) 0.34907(12) 0.0278(7) Uani 1 1 d . U . . .
H144 H 0.698647 0.998468 0.336871 0.033 Uiso 1 1 calc R U . . .
C145 C 0.5825(2) 0.96610(16) 0.31468(12) 0.0235(7) Uani 1 1 d . U . . .
C146 C 0.0308(2) 0.89621(18) 0.06538(12) 0.0319(8) Uani 1 1 d . U . . .
C147 C 0.0151(2) 0.82094(18) 0.07429(14) 0.0371(9) Uani 1 1 d . U . . .
H14D H 0.064368 0.795341 0.074615 0.056 Uiso 1 1 calc R U . . .
H14E H -0.004363 0.823218 0.107148 0.056 Uiso 1 1 calc R U . . .
H14F H -0.024872 0.795781 0.046832 0.056 Uiso 1 1 calc R U . . .
C148 C -0.0473(2) 0.9350(2) 0.06505(15) 0.0439(10) Uani 1 1 d . U . . .
H14G H -0.038303 0.983634 0.059353 0.066 Uiso 1 1 calc R U . . .
H14H H -0.086962 0.909260 0.037645 0.066 Uiso 1 1 calc R U . . .
H14I H -0.066453 0.936698 0.097961 0.066 Uiso 1 1 calc R U . . .
C149 C 0.0596(3) 0.8906(2) 0.01278(13) 0.0431(10) Uani 1 1 d . U . . .
H14J H 0.070095 0.938594 0.006232 0.065 Uiso 1 1 calc R U . . .
H14K H 0.108321 0.864270 0.012691 0.065 Uiso 1 1 calc R U . . .
H14L H 0.018491 0.865412 -0.013908 0.065 Uiso 1 1 calc R U . . .
C150 C 0.1920(2) 1.13034(18) 0.13554(13) 0.0323(8) Uani 1 1 d . U . . .
C151 C 0.1313(3) 1.1561(2) 0.09601(16) 0.0490(11) Uani 1 1 d . U . . .
H15A H 0.078151 1.152088 0.105595 0.074 Uiso 1 1 calc R U . . .
H15B H 0.144417 1.205961 0.094821 0.074 Uiso 1 1 calc R U . . .
H15C H 0.132511 1.126607 0.062328 0.074 Uiso 1 1 calc R U . . .
C152 C 0.1896(2) 1.18115(18) 0.18684(14) 0.0382(9) Uani 1 1 d . U . . .
H15D H 0.136971 1.177042 0.197134 0.057 Uiso 1 1 calc R U . . .
H15E H 0.229766 1.168296 0.213009 0.057 Uiso 1 1 calc R U . . .
H15F H 0.200602 1.230360 0.182926 0.057 Uiso 1 1 calc R U . . .
C153 C 0.2743(2) 1.13707(19) 0.11975(14) 0.0368(9) Uani 1 1 d . U . . .
H15G H 0.313877 1.120799 0.144690 0.055 Uiso 1 1 calc R U . . .
H15H H 0.274927 1.107686 0.085978 0.055 Uiso 1 1 calc R U . . .
H15I H 0.286832 1.187040 0.118471 0.055 Uiso 1 1 calc R U . . .
C154 C 0.6272(2) 0.99231(17) 0.24153(12) 0.0255(7) Uani 1 1 d . U . . .
H154 H 0.648433 1.034680 0.264033 0.031 Uiso 1 1 calc R U . . .
C155 C 0.6443(2) 0.98456(17) 0.19022(12) 0.0263(7) Uani 1 1 d . U . . .
C156 C 0.6921(2) 1.04010(17) 0.18005(12) 0.0303(8) Uani 1 1 d . U . . .
H156 H 0.710369 1.078705 0.207037 0.036 Uiso 1 1 calc R U . . .
C157 C 0.7134(2) 1.04057(17) 0.13268(12) 0.0274(7) Uani 1 1 d . U . . .
C158 C 0.6863(2) 0.98103(17) 0.09450(12) 0.0280(7) Uani 1 1 d . U . . .
H158 H 0.702592 0.979274 0.061932 0.034 Uiso 1 1 calc R U . . .
C159 C 0.6381(2) 0.92521(17) 0.10059(12) 0.0259(7) Uani 1 1 d . U . . .
C160 C 0.6140(2) 0.92660(16) 0.15003(12) 0.0252(7) Uani 1 1 d . U . . .
C161 C 0.6116(2) 0.86256(18) 0.05645(13) 0.0342(8) Uani 1 1 d . U . . .
C162 C 0.6460(2) 0.87011(19) 0.00756(13) 0.0398(9) Uani 1 1 d . U . . .
H16A H 0.628684 0.914293 -0.003418 0.060 Uiso 1 1 calc R U . . .
H16B H 0.704091 0.871569 0.014437 0.060 Uiso 1 1 calc R U . . .
H16C H 0.627223 0.829289 -0.019473 0.060 Uiso 1 1 calc R U . . .
C163 C 0.6406(3) 0.79272(19) 0.07176(15) 0.0489(11) Uani 1 1 d . U . . .
H16D H 0.623667 0.752842 0.043591 0.073 Uiso 1 1 calc R U . . .
H16E H 0.698637 0.795649 0.079371 0.073 Uiso 1 1 calc R U . . .
H16F H 0.618049 0.785105 0.102087 0.073 Uiso 1 1 calc R U . . .
C164 C 0.5204(2) 0.8574(2) 0.04281(14) 0.0462(10) Uani 1 1 d . U . . .
H16G H 0.502076 0.902073 0.033058 0.069 Uiso 1 1 calc R U . . .
H16H H 0.504712 0.817793 0.014228 0.069 Uiso 1 1 calc R U . . .
H16I H 0.496392 0.849114 0.072470 0.069 Uiso 1 1 calc R U . . .
C165 C 0.7663(2) 1.10153(18) 0.12258(13) 0.0363(9) Uani 1 1 d D U . . .
C166 C 0.7482(4) 1.1107(2) 0.06713(15) 0.0821(19) Uani 1 1 d D U . . .
H2B1 H 0.756446 1.065945 0.044614 0.123 Uiso 1 1 calc R U . . .
H2B2 H 0.692879 1.123532 0.059944 0.123 Uiso 1 1 calc R U . . .
H2B3 H 0.783459 1.148667 0.061162 0.123 Uiso 1 1 calc R U . . .
C167 C 0.8535(3) 1.0841(2) 0.1348(2) 0.0714(15) Uani 1 1 d D U . . .
H1B1 H 0.863331 1.038887 0.113233 0.107 Uiso 1 1 calc R U . . .
H1B2 H 0.887691 1.122279 0.128113 0.107 Uiso 1 1 calc R U . . .
H1B3 H 0.865201 1.079823 0.170797 0.107 Uiso 1 1 calc R U . . .
C168 C 0.7529(2) 1.17164(17) 0.15650(13) 0.0294(8) Uani 1 1 d D U . . .
H3B1 H 0.764339 1.166744 0.192398 0.044 Uiso 1 1 calc R U . . .
H3B2 H 0.788229 1.209274 0.150107 0.044 Uiso 1 1 calc R U . . .
H3B3 H 0.697649 1.184139 0.148889 0.044 Uiso 1 1 calc R U . . .
N5 N 0.42498(16) 0.82035(13) 0.18909(9) 0.0228(6) Uani 1 1 d . U . . .
N6 N 0.58651(16) 0.94881(13) 0.26117(9) 0.0237(6) Uani 1 1 d . U . . .
N7 N 0.43433(16) 1.08673(13) 0.26348(9) 0.0221(6) Uani 1 1 d . U . . .
N8 N 0.28641(15) 0.93576(13) 0.25827(9) 0.0215(6) Uani 1 1 d . U . . .
O7 O 0.56480(14) 0.87718(11) 0.15684(8) 0.0277(5) Uani 1 1 d . U . . .
O8 O 0.54932(13) 0.80554(11) 0.26881(8) 0.0244(5) Uani 1 1 d . U . . .
O9 O 0.44489(12) 0.92903(11) 0.29863(7) 0.0224(5) Uani 1 1 d . U . . .
O10 O 0.42414(13) 0.96628(11) 0.18672(7) 0.0236(5) Uani 1 1 d . U . . .
O11 O 0.34582(13) 1.05246(11) 0.33909(8) 0.0228(5) Uani 1 1 d . U . . .
O12 O 0.27824(13) 1.05516(11) 0.20794(8) 0.0246(5) Uani 1 1 d . 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
_geom_angle_publ_flag
O3 Cu1 O2 139.67(9) . . ?
O3 Cu1 N2 94.98(10) . . ?
O2 Cu1 N2 96.70(10) . . ?
O3 Cu1 N1 96.79(10) . . ?
O2 Cu1 N1 95.01(9) . . ?
N2 Cu1 N1 145.49(10) . . ?
O6 Cu2 O5 138.77(9) . . ?
O6 Cu2 N4 95.12(10) . . ?
O5 Cu2 N4 96.15(10) . . ?
O6 Cu2 N3 97.04(10) . . ?
O5 Cu2 N3 95.34(10) . . ?
N4 Cu2 N3 145.99(11) . . ?
O3 C1 C2 122.3(3) . . ?
O3 C1 C6 120.1(3) . . ?
C2 C1 C6 117.6(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C15 115.9(3) . . ?
C1 C2 C15 123.6(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C11 122.7(3) . . ?
C5 C4 C11 120.9(3) . . ?
C6 C5 C4 124.7(3) . . ?
C6 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 121.3(3) . . ?
C1 C6 C7 120.4(3) . . ?
C10 C7 C6 111.5(3) . . ?
C10 C7 C9 110.1(3) . . ?
C6 C7 C9 109.0(3) . . ?
C10 C7 C8 106.9(3) . . ?
C6 C7 C8 112.0(3) . . ?
C9 C7 C8 107.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.9(4) . . ?
C13 C11 C4 109.2(3) . . ?
C14 C11 C4 112.4(3) . . ?
C13 C11 C12 110.3(5) . . ?
C14 C11 C12 106.0(4) . . ?
C4 C11 C12 110.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C2 128.4(3) . . ?
N2 C15 H15 115.8 . . ?
C2 C15 H15 115.8 . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 N2 121.1(3) . . ?
C21 C16 N2 120.4(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 O1 121.6(3) . . ?
C16 C17 O1 117.7(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 O1 121.9(3) . . ?
C27 C22 C23 119.8(3) . . ?
O1 C22 C23 118.2(3) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 N3 120.5(3) . . ?
C22 C23 N3 120.8(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N3 C28 C29 127.9(3) . . ?
N3 C28 H28 116.1 . . ?
C29 C28 H28 116.1 . . ?
C34 C29 C30 120.7(3) . . ?
C34 C29 C28 115.4(3) . . ?
C30 C29 C28 123.9(3) . . ?
O5 C30 C29 122.3(3) . . ?
O5 C30 C31 120.3(3) . . ?
C29 C30 C31 117.3(3) . . ?
C32 C31 C30 118.0(3) . . ?
C32 C31 C39 122.3(3) . . ?
C30 C31 C39 119.6(3) . . ?
C31 C32 C33 125.5(3) . . ?
C31 C32 H32 117.3 . . ?
C33 C32 H32 117.3 . . ?
C34 C33 C32 116.1(3) . . ?
C34 C33 C35' 134.9(7) . . ?
C32 C33 C35' 108.9(7) . . ?
C34 C33 C35 117.0(4) . . ?
C32 C33 C35 127.0(4) . . ?
C33 C34 C29 122.4(3) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C36 C35 C37 107.5(7) . . ?
C36 C35 C38 107.7(6) . . ?
C37 C35 C38 107.3(7) . . ?
C36 C35 C33 114.5(5) . . ?
C37 C35 C33 109.9(5) . . ?
C38 C35 C33 109.7(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36' C35' C38' 113.4(16) . . ?
C36' C35' C37' 112.6(17) . . ?
C38' C35' C37' 111.2(13) . . ?
C36' C35' C33 99.4(10) . . ?
C38' C35' C33 111.5(12) . . ?
C37' C35' C33 108.0(11) . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35' C37' H37D 109.5 . . ?
C35' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35' C38' H38D 109.5 . . ?
C35' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C41 C39 C31 109.7(3) . . ?
C41 C39 C40 109.0(3) . . ?
C31 C39 C40 111.5(3) . . ?
C41 C39 C42 107.8(3) . . ?
C31 C39 C42 111.4(3) . . ?
C40 C39 C42 107.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 121.5(3) . . ?
O4 C43 C48 118.2(3) . . ?
C44 C43 C48 120.1(3) . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 118.3(3) . . ?
C43 C48 N4 120.9(3) . . ?
C47 C48 N4 120.8(3) . . ?
N4 C49 C50 128.2(3) . . ?
N4 C49 H49 115.9 . . ?
C50 C49 H49 115.9 . . ?
C51 C50 C55 120.3(3) . . ?
C51 C50 C49 116.1(3) . . ?
C55 C50 C49 123.6(3) . . ?
C52 C51 C50 122.2(3) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 116.3(3) . . ?
C51 C52 C60 123.4(3) . . ?
C53 C52 C60 120.2(3) . . ?
C54 C53 C52 125.1(3) . . ?
C54 C53 H53 117.5 . . ?
C52 C53 H53 117.5 . . ?
C53 C54 C55 118.1(3) . . ?
C53 C54 C56 121.3(3) . . ?
C55 C54 C56 120.6(3) . . ?
O6 C55 C50 122.6(3) . . ?
O6 C55 C54 119.6(3) . . ?
C50 C55 C54 117.9(3) . . ?
C58 C56 C57 111.0(4) . . ?
C58 C56 C59 106.5(3) . . ?
C57 C56 C59 108.2(3) . . ?
C58 C56 C54 108.9(3) . . ?
C57 C56 C54 110.4(3) . . ?
C59 C56 C54 111.7(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63 C60 C62 108.9(3) . . ?
C63 C60 C52 109.6(3) . . ?
C62 C60 C52 110.0(3) . . ?
C63 C60 C61 110.4(3) . . ?
C62 C60 C61 106.6(3) . . ?
C52 C60 C61 111.4(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N1 C64 C65 128.5(3) . . ?
N1 C64 H64 115.7 . . ?
C65 C64 H64 115.7 . . ?
C66 C65 C64 116.0(3) . . ?
C66 C65 C70 120.4(3) . . ?
C64 C65 C70 123.6(3) . . ?
C67 C66 C65 122.5(3) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C66 C67 C68 116.5(3) . . ?
C66 C67 C81' 122.3(5) . . ?
C68 C67 C81' 119.8(5) . . ?
C66 C67 C81 122.7(5) . . ?
C68 C67 C81 119.9(5) . . ?
C69 C68 C67 124.7(3) . . ?
C69 C68 H68 117.7 . . ?
C67 C68 H68 117.7 . . ?
C68 C69 C70 118.2(3) . . ?
C68 C69 C71 121.3(3) . . ?
C70 C69 C71 120.6(3) . . ?
O2 C70 C65 122.4(3) . . ?
O2 C70 C69 119.9(3) . . ?
C65 C70 C69 117.6(3) . . ?
C74 C71 C73 109.9(3) . . ?
C74 C71 C69 110.5(3) . . ?
C73 C71 C69 109.6(3) . . ?
C74 C71 C72 107.5(3) . . ?
C73 C71 C72 107.7(3) . . ?
C69 C71 C72 111.6(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 119.1(3) . . ?
C76 C75 N1 121.1(3) . . ?
C80 C75 N1 119.9(3) . . ?
O4 C76 C77 122.1(3) . . ?
O4 C76 C75 117.8(3) . . ?
C77 C76 C75 119.8(3) . . ?
C78 C77 C76 119.9(3) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C79 C78 C77 121.0(3) . . ?
C79 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
C78 C79 C80 119.7(3) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C75 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C75 C80 H80 119.8 . . ?
C83 C81 C84 112.7(10) . . ?
C83 C81 C82 108.0(9) . . ?
C84 C81 C82 108.0(10) . . ?
C83 C81 C67 112.9(7) . . ?
C84 C81 C67 101.7(7) . . ?
C82 C81 C67 113.5(10) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83' C81' C84' 107.8(10) . . ?
C83' C81' C82' 109.8(11) . . ?
C84' C81' C82' 108.4(11) . . ?
C83' C81' C67 104.2(11) . . ?
C84' C81' C67 110.9(8) . . ?
C82' C81' C67 115.4(8) . . ?
C81' C82' H82D 109.5 . . ?
C81' C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C81' C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C81' C83' H83D 109.5 . . ?
C81' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C81' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C81' C84' H84D 109.5 . . ?
C81' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C81' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C64 N1 C75 117.4(3) . . ?
C64 N1 Cu1 121.6(2) . . ?
C75 N1 Cu1 121.0(2) . . ?
C15 N2 C16 117.4(3) . . ?
C15 N2 Cu1 121.8(2) . . ?
C16 N2 Cu1 120.83(19) . . ?
C28 N3 C23 117.5(3) . . ?
C28 N3 Cu2 121.7(2) . . ?
C23 N3 Cu2 120.8(2) . . ?
C49 N4 C48 117.5(3) . . ?
C49 N4 Cu2 121.9(2) . . ?
C48 N4 Cu2 120.6(2) . . ?
C22 O1 C17 118.0(2) . . ?
C70 O2 Cu1 128.12(19) . . ?
C1 O3 Cu1 128.37(19) . . ?
C43 O4 C76 118.4(2) . . ?
C30 O5 Cu2 127.8(2) . . ?
C55 O6 Cu2 128.25(19) . . ?
O8 Cu3 O7 138.73(10) . . ?
O8 Cu3 N6 95.10(10) . . ?
O7 Cu3 N6 95.97(10) . . ?
O8 Cu3 N5 95.65(10) . . ?
O7 Cu3 N5 97.36(10) . . ?
N6 Cu3 N5 145.34(11) . . ?
O12 Cu4 O11 138.96(9) . . ?
O12 Cu4 N7 95.81(10) . . ?
O11 Cu4 N7 95.22(10) . . ?
O12 Cu4 N8 94.97(10) . . ?
O11 Cu4 N8 96.25(9) . . ?
N7 Cu4 N8 147.89(11) . . ?
O8 C85 C86 122.6(3) . . ?
O8 C85 C90 119.5(3) . . ?
C86 C85 C90 117.9(3) . . ?
C87 C86 C85 120.1(3) . . ?
C87 C86 C99 116.1(3) . . ?
C85 C86 C99 123.7(3) . . ?
C88 C87 C86 122.5(3) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C87 C88 C89 116.4(3) . . ?
C87 C88 C95 128.2(7) . . ?
C89 C88 C95 115.0(6) . . ?
C87 C88 C95' 116.2(8) . . ?
C89 C88 C95' 127.3(8) . . ?
C90 C89 C88 125.0(3) . . ?
C90 C89 H89 117.5 . . ?
C88 C89 H89 117.5 . . ?
C89 C90 C85 118.0(3) . . ?
C89 C90 C91 121.9(3) . . ?
C85 C90 C91 120.0(3) . . ?
C92 C91 C94 107.6(3) . . ?
C92 C91 C93 107.1(3) . . ?
C94 C91 C93 109.6(3) . . ?
C92 C91 C90 111.7(3) . . ?
C94 C91 C90 110.3(3) . . ?
C93 C91 C90 110.4(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C98 C95 C96 108.8(11) . . ?
C98 C95 C88 106.6(10) . . ?
C96 C95 C88 110.5(10) . . ?
C98 C95 C97 110.9(16) . . ?
C96 C95 C97 107.4(14) . . ?
C88 C95 C97 112.6(15) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C98' C95' C97' 107.4(11) . . ?
C98' C95' C96' 113.2(19) . . ?
C97' C95' C96' 104.8(15) . . ?
C98' C95' C88 108.0(10) . . ?
C97' C95' C88 117.6(11) . . ?
C96' C95' C88 105.9(15) . . ?
C95' C96' H96D 109.5 . . ?
C95' C96' H96E 109.5 . . ?
H96D C96' H96E 109.5 . . ?
C95' C96' H96F 109.5 . . ?
H96D C96' H96F 109.5 . . ?
H96E C96' H96F 109.5 . . ?
C95' C97' H97D 109.5 . . ?
C95' C97' H97E 109.5 . . ?
H97D C97' H97E 109.5 . . ?
C95' C97' H97F 109.5 . . ?
H97D C97' H97F 109.5 . . ?
H97E C97' H97F 109.5 . . ?
C95' C98' H98D 109.5 . . ?
C95' C98' H98E 109.5 . . ?
H98D C98' H98E 109.5 . . ?
C95' C98' H98F 109.5 . . ?
H98D C98' H98F 109.5 . . ?
H98E C98' H98F 109.5 . . ?
N5 C99 C86 128.1(3) . . ?
N5 C99 H99 115.9 . . ?
C86 C99 H99 115.9 . . ?
C105 C100 C101 117.6(3) . . ?
C105 C100 N5 121.8(3) . . ?
C101 C100 N5 120.6(3) . . ?
C102 C101 C100 121.3(3) . . ?
C102 C101 H101 119.3 . . ?
C100 C101 H101 119.3 . . ?
C101 C102 C103 119.9(3) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 119.6(3) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C100 121.0(3) . . ?
C104 C105 O10 121.3(3) . . ?
C100 C105 O10 117.6(3) . . ?
C107 C106 O10 121.6(3) . . ?
C107 C106 C111 120.6(3) . . ?
O10 C106 C111 117.6(3) . . ?
C106 C107 C108 120.0(3) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C109 C108 C107 119.9(3) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 120.3(3) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
C109 C110 C111 120.8(3) . . ?
C109 C110 H110 119.6 . . ?
C111 C110 H110 119.6 . . ?
C106 C111 C110 118.2(3) . . ?
C106 C111 N7 121.0(3) . . ?
C110 C111 N7 120.7(3) . . ?
N7 C112 C113 127.9(3) . . ?
N7 C112 H112 116.1 . . ?
C113 C112 H112 116.1 . . ?
C114 C113 C118 120.9(3) . . ?
C114 C113 C112 115.6(3) . . ?
C118 C113 C112 123.5(3) . . ?
C115 C114 C113 122.1(3) . . ?
C115 C114 H114 118.9 . . ?
C113 C114 H114 118.9 . . ?
C114 C115 C116 116.4(3) . . ?
C114 C115 C119 121.9(3) . . ?
C116 C115 C119 121.7(3) . . ?
C117 C116 C115 125.1(3) . . ?
C117 C116 H116 117.5 . . ?
C115 C116 H116 117.5 . . ?
C116 C117 C118 117.8(3) . . ?
C116 C117 C123 121.6(3) . . ?
C118 C117 C123 120.6(3) . . ?
O11 C118 C113 122.9(3) . . ?
O11 C118 C117 119.3(3) . . ?
C113 C118 C117 117.7(3) . . ?
C120 C119 C122 109.1(3) . . ?
C120 C119 C115 109.7(3) . . ?
C122 C119 C115 111.8(3) . . ?
C120 C119 C121 109.6(4) . . ?
C122 C119 C121 106.4(3) . . ?
C115 C119 C121 110.2(3) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C119 C121 H12G 109.5 . . ?
C119 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C119 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C119 C122 H12J 109.5 . . ?
C119 C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C119 C122 H12L 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C117 C123 C124 111.4(3) . . ?
C117 C123 C125 109.4(3) . . ?
C124 C123 C125 110.1(3) . . ?
C117 C123 C126 111.8(3) . . ?
C124 C123 C126 106.9(3) . . ?
C125 C123 C126 107.1(3) . . ?
C123 C124 H12M 109.5 . . ?
C123 C124 H12N 109.5 . . ?
H12M C124 H12N 109.5 . . ?
C123 C124 H12O 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C123 C125 H12P 109.5 . . ?
C123 C125 H12Q 109.5 . . ?
H12P C125 H12Q 109.5 . . ?
C123 C125 H12R 109.5 . . ?
H12P C125 H12R 109.5 . . ?
H12Q C125 H12R 109.5 . . ?
C123 C126 H12S 109.5 . . ?
C123 C126 H12T 109.5 . . ?
H12S C126 H12T 109.5 . . ?
C123 C126 H12U 109.5 . . ?
H12S C126 H12U 109.5 . . ?
H12T C126 H12U 109.5 . . ?
O12 C127 C132 122.4(3) . . ?
O12 C127 C128 119.9(3) . . ?
C132 C127 C128 117.7(3) . . ?
C129 C128 C127 118.1(3) . . ?
C129 C128 C150 121.5(3) . . ?
C127 C128 C150 120.4(3) . . ?
C128 C129 C130 124.5(3) . . ?
C128 C129 H129 117.7 . . ?
C130 C129 H129 117.7 . . ?
C131 C130 C129 116.9(3) . . ?
C131 C130 C146 123.4(3) . . ?
C129 C130 C146 119.7(3) . . ?
C130 C131 C132 121.7(3) . . ?
C130 C131 H131 119.1 . . ?
C132 C131 H131 119.1 . . ?
C131 C132 C127 120.8(3) . . ?
C131 C132 C133 115.5(3) . . ?
C127 C132 C133 123.7(3) . . ?
N8 C133 C132 128.2(3) . . ?
N8 C133 H133 115.9 . . ?
C132 C133 H133 115.9 . . ?
C135 C134 C139 118.6(3) . . ?
C135 C134 N8 120.2(3) . . ?
C139 C134 N8 121.2(3) . . ?
C134 C135 C136 121.6(3) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 H135 119.2 . . ?
C137 C136 C135 118.9(3) . . ?
C137 C136 H136 120.5 . . ?
C135 C136 H136 120.5 . . ?
C138 C137 C136 120.6(3) . . ?
C138 C137 H137 119.7 . . ?
C136 C137 H137 119.7 . . ?
C137 C138 C139 120.3(3) . . ?
C137 C138 H138 119.9 . . ?
C139 C138 H138 119.9 . . ?
C134 C139 O9 117.8(3) . . ?
C134 C139 C138 120.0(3) . . ?
O9 C139 C138 122.0(3) . . ?
C141 C140 O9 122.0(3) . . ?
C141 C140 C145 119.8(3) . . ?
O9 C140 C145 117.9(3) . . ?
C142 C141 C140 120.7(3) . . ?
C142 C141 H141 119.6 . . ?
C140 C141 H141 119.6 . . ?
C141 C142 C143 120.1(3) . . ?
C141 C142 H142 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 C144 119.5(3) . . ?
C142 C143 H143 120.2 . . ?
C144 C143 H143 120.2 . . ?
C143 C144 C145 121.1(3) . . ?
C143 C144 H144 119.5 . . ?
C145 C144 H144 119.5 . . ?
C144 C145 C140 118.6(3) . . ?
C144 C145 N6 120.6(3) . . ?
C140 C145 N6 120.8(3) . . ?
C147 C146 C148 108.3(3) . . ?
C147 C146 C130 112.0(3) . . ?
C148 C146 C130 109.5(3) . . ?
C147 C146 C149 108.1(3) . . ?
C148 C146 C149 109.7(3) . . ?
C130 C146 C149 109.3(3) . . ?
C146 C147 H14D 109.5 . . ?
C146 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C146 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C146 C148 H14G 109.5 . . ?
C146 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C146 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C146 C149 H14J 109.5 . . ?
C146 C149 H14K 109.5 . . ?
H14J C149 H14K 109.5 . . ?
C146 C149 H14L 109.5 . . ?
H14J C149 H14L 109.5 . . ?
H14K C149 H14L 109.5 . . ?
C153 C150 C151 108.5(3) . . ?
C153 C150 C152 109.1(3) . . ?
C151 C150 C152 106.6(3) . . ?
C153 C150 C128 110.1(3) . . ?
C151 C150 C128 111.5(3) . . ?
C152 C150 C128 111.0(3) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
N6 C154 C155 128.2(3) . . ?
N6 C154 H154 115.9 . . ?
C155 C154 H154 115.9 . . ?
C156 C155 C154 115.6(3) . . ?
C156 C155 C160 120.1(3) . . ?
C154 C155 C160 124.2(3) . . ?
C157 C156 C155 122.6(3) . . ?
C157 C156 H156 118.7 . . ?
C155 C156 H156 118.7 . . ?
C156 C157 C158 116.1(3) . . ?
C156 C157 C165 121.7(3) . . ?
C158 C157 C165 122.2(3) . . ?
C159 C158 C157 125.3(3) . . ?
C159 C158 H158 117.3 . . ?
C157 C158 H158 117.3 . . ?
C158 C159 C160 117.9(3) . . ?
C158 C159 C161 121.4(3) . . ?
C160 C159 C161 120.7(3) . . ?
O7 C160 C155 122.0(3) . . ?
O7 C160 C159 120.1(3) . . ?
C155 C160 C159 117.8(3) . . ?
C163 C161 C159 109.6(3) . . ?
C163 C161 C162 107.1(3) . . ?
C159 C161 C162 112.5(3) . . ?
C163 C161 C164 109.7(3) . . ?
C159 C161 C164 110.7(3) . . ?
C162 C161 C164 107.2(3) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C168 C165 C166 108.3(3) . . ?
C168 C165 C167 108.2(3) . . ?
C166 C165 C167 109.9(4) . . ?
C168 C165 C157 110.9(3) . . ?
C166 C165 C157 110.6(3) . . ?
C167 C165 C157 108.8(3) . . ?
C165 C166 H2B1 109.5 . . ?
C165 C166 H2B2 109.5 . . ?
H2B1 C166 H2B2 109.5 . . ?
C165 C166 H2B3 109.5 . . ?
H2B1 C166 H2B3 109.5 . . ?
H2B2 C166 H2B3 109.5 . . ?
C165 C167 H1B1 109.5 . . ?
C165 C167 H1B2 109.5 . . ?
H1B1 C167 H1B2 109.5 . . ?
C165 C167 H1B3 109.5 . . ?
H1B1 C167 H1B3 109.5 . . ?
H1B2 C167 H1B3 109.5 . . ?
C165 C168 H3B1 109.5 . . ?
C165 C168 H3B2 109.5 . . ?
H3B1 C168 H3B2 109.5 . . ?
C165 C168 H3B3 109.5 . . ?
H3B1 C168 H3B3 109.5 . . ?
H3B2 C168 H3B3 109.5 . . ?
C99 N5 C100 118.2(3) . . ?
C99 N5 Cu3 121.3(2) . . ?
C100 N5 Cu3 120.5(2) . . ?
C154 N6 C145 117.7(3) . . ?
C154 N6 Cu3 121.3(2) . . ?
C145 N6 Cu3 120.9(2) . . ?
C112 N7 C111 117.4(3) . . ?
C112 N7 Cu4 122.1(2) . . ?
C111 N7 Cu4 120.5(2) . . ?
C133 N8 C134 117.5(3) . . ?
C133 N8 Cu4 121.7(2) . . ?
C134 N8 Cu4 120.7(2) . . ?
C160 O7 Cu3 127.83(19) . . ?
C85 O8 Cu3 126.9(2) . . ?
C140 O9 C139 117.8(2) . . ?
C106 O10 C105 117.9(2) . . ?
C118 O11 Cu4 127.59(19) . . ?
C127 O12 Cu4 128.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.905(2) . ?
Cu1 O2 1.906(2) . ?
Cu1 N2 1.959(3) . ?
Cu1 N1 1.960(3) . ?
Cu2 O6 1.903(2) . ?
Cu2 O5 1.903(2) . ?
Cu2 N4 1.951(3) . ?
Cu2 N3 1.955(3) . ?
C1 O3 1.304(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.438(4) . ?
C2 C3 1.411(4) . ?
C2 C15 1.432(4) . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(5) . ?
C4 C11 1.543(5) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.536(5) . ?
C7 C10 1.536(5) . ?
C7 C9 1.538(5) . ?
C7 C8 1.540(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.507(6) . ?
C11 C14 1.514(5) . ?
C11 C12 1.552(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.298(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C21 1.403(4) . ?
C16 N2 1.435(4) . ?
C17 C18 1.387(4) . ?
C17 O1 1.401(4) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.394(4) . ?
C22 O1 1.395(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.397(4) . ?
C23 N3 1.429(4) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N3 1.304(4) . ?
C28 C29 1.431(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.419(5) . ?
C29 C30 1.428(5) . ?
C30 O5 1.301(4) . ?
C30 C31 1.444(4) . ?
C31 C32 1.386(5) . ?
C31 C39 1.538(5) . ?
C32 C33 1.406(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(5) . ?
C33 C35' 1.523(13) . ?
C33 C35 1.559(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.516(8) . ?
C35 C37 1.544(9) . ?
C35 C38 1.545(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35' C36' 1.500(15) . ?
C35' C38' 1.507(16) . ?
C35' C37' 1.515(16) . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39 C41 1.533(5) . ?
C39 C40 1.539(5) . ?
C39 C42 1.544(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O4 1.387(4) . ?
C43 C44 1.394(4) . ?
C43 C48 1.402(4) . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.405(4) . ?
C47 H47 0.9500 . ?
C48 N4 1.425(4) . ?
C49 N4 1.302(4) . ?
C49 C50 1.429(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.412(4) . ?
C50 C55 1.424(4) . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.404(5) . ?
C52 C60 1.536(4) . ?
C53 C54 1.377(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.442(4) . ?
C54 C56 1.545(5) . ?
C55 O6 1.304(4) . ?
C56 C58 1.523(5) . ?
C56 C57 1.531(6) . ?
C56 C59 1.533(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C63 1.521(5) . ?
C60 C62 1.532(4) . ?
C60 C61 1.538(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N1 1.301(4) . ?
C64 C65 1.422(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.412(4) . ?
C65 C70 1.431(4) . ?
C66 C67 1.364(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.417(5) . ?
C67 C81' 1.567(11) . ?
C67 C81 1.569(10) . ?
C68 C69 1.383(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.439(4) . ?
C69 C71 1.542(4) . ?
C70 O2 1.303(4) . ?
C71 C74 1.540(5) . ?
C71 C73 1.541(5) . ?
C71 C72 1.544(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.398(4) . ?
C75 C80 1.399(4) . ?
C75 N1 1.431(4) . ?
C76 O4 1.394(4) . ?
C76 C77 1.396(4) . ?
C77 C78 1.384(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C83 1.516(12) . ?
C81 C84 1.524(11) . ?
C81 C82 1.525(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C81' C83' 1.523(14) . ?
C81' C84' 1.539(13) . ?
C81' C82' 1.552(13) . ?
C82' H82D 0.9800 . ?
C82' H82E 0.9800 . ?
C82' H82F 0.9800 . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84' H84D 0.9800 . ?
C84' H84E 0.9800 . ?
C84' H84F 0.9800 . ?
Cu3 O8 1.901(2) . ?
Cu3 O7 1.904(2) . ?
Cu3 N6 1.950(3) . ?
Cu3 N5 1.953(3) . ?
Cu4 O12 1.904(2) . ?
Cu4 O11 1.905(2) . ?
Cu4 N7 1.951(3) . ?
Cu4 N8 1.958(3) . ?
C85 O8 1.302(4) . ?
C85 C86 1.424(5) . ?
C85 C90 1.439(4) . ?
C86 C87 1.416(4) . ?
C86 C99 1.427(4) . ?
C87 C88 1.366(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.407(5) . ?
C88 C95 1.547(11) . ?
C88 C95' 1.547(11) . ?
C89 C90 1.381(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.549(5) . ?
C91 C92 1.540(5) . ?
C91 C94 1.543(5) . ?
C91 C93 1.543(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C98 1.515(13) . ?
C95 C96 1.529(14) . ?
C95 C97 1.550(14) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C95' C98' 1.523(13) . ?
C95' C97' 1.525(13) . ?
C95' C96' 1.530(15) . ?
C96' H96D 0.9800 . ?
C96' H96E 0.9800 . ?
C96' H96F 0.9800 . ?
C97' H97D 0.9800 . ?
C97' H97E 0.9800 . ?
C97' H97F 0.9800 . ?
C98' H98D 0.9800 . ?
C98' H98E 0.9800 . ?
C98' H98F 0.9800 . ?
C99 N5 1.297(4) . ?
C99 H99 0.9500 . ?
C100 C105 1.395(4) . ?
C100 C101 1.408(5) . ?
C100 N5 1.424(4) . ?
C101 C102 1.380(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.388(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(4) . ?
C104 H104 0.9500 . ?
C105 O10 1.402(4) . ?
C106 C107 1.386(4) . ?
C106 O10 1.398(4) . ?
C106 C111 1.400(4) . ?
C107 C108 1.394(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.379(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.381(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.403(4) . ?
C110 H110 0.9500 . ?
C111 N7 1.431(4) . ?
C112 N7 1.300(4) . ?
C112 C113 1.438(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.405(4) . ?
C113 C118 1.420(4) . ?
C114 C115 1.376(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.406(5) . ?
C115 C119 1.539(5) . ?
C116 C117 1.384(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.444(4) . ?
C117 C123 1.534(4) . ?
C118 O11 1.304(4) . ?
C119 C120 1.514(6) . ?
C119 C122 1.530(5) . ?
C119 C121 1.546(5) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C123 C124 1.537(5) . ?
C123 C125 1.540(5) . ?
C123 C126 1.544(4) . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C126 H12S 0.9800 . ?
C126 H12T 0.9800 . ?
C126 H12U 0.9800 . ?
C127 O12 1.304(4) . ?
C127 C132 1.421(4) . ?
C127 C128 1.439(4) . ?
C128 C129 1.387(5) . ?
C128 C150 1.555(5) . ?
C129 C130 1.406(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.375(4) . ?
C130 C146 1.543(5) . ?
C131 C132 1.414(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.428(4) . ?
C133 N8 1.302(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.387(5) . ?
C134 C139 1.391(4) . ?
C134 N8 1.431(4) . ?
C135 C136 1.388(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.385(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.372(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.397(4) . ?
C138 H138 0.9500 . ?
C139 O9 1.397(4) . ?
C140 C141 1.393(4) . ?
C140 O9 1.395(4) . ?
C140 C145 1.398(4) . ?
C141 C142 1.378(5) . ?
C141 H141 0.9500 . ?
C142 C143 1.383(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.392(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.392(5) . ?
C144 H144 0.9500 . ?
C145 N6 1.429(4) . ?
C146 C147 1.522(5) . ?
C146 C148 1.536(5) . ?
C146 C149 1.546(5) . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C149 H14L 0.9800 . ?
C150 C153 1.528(5) . ?
C150 C151 1.532(5) . ?
C150 C152 1.544(5) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 N6 1.297(4) . ?
C154 C155 1.432(4) . ?
C154 H154 0.9500 . ?
C155 C156 1.411(5) . ?
C155 C160 1.433(4) . ?
C156 C157 1.373(4) . ?
C156 H156 0.9500 . ?
C157 C158 1.410(5) . ?
C157 C165 1.540(5) . ?
C158 C159 1.377(5) . ?
C158 H158 0.9500 . ?
C159 C160 1.441(4) . ?
C159 C161 1.538(5) . ?
C160 O7 1.301(4) . ?
C161 C163 1.535(5) . ?
C161 C162 1.540(4) . ?
C161 C164 1.544(6) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C168 1.519(5) . ?
C165 C166 1.523(5) . ?
C165 C167 1.534(6) . ?
C166 H2B1 0.9800 . ?
C166 H2B2 0.9800 . ?
C166 H2B3 0.9800 . ?
C167 H1B1 0.9800 . ?
C167 H1B2 0.9800 . ?
C167 H1B3 0.9800 . ?
C168 H3B1 0.9800 . ?
C168 H3B2 0.9800 . ?
C168 H3B3 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 176.2(3) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
O3 C1 C2 C15 -3.8(5) . . . . ?
C6 C1 C2 C15 178.2(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C15 C2 C3 C4 -178.3(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C11 -179.7(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C11 C4 C5 C6 179.3(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
O3 C1 C6 C5 -176.8(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
O3 C1 C6 C7 4.3(4) . . . . ?
C2 C1 C6 C7 -177.7(3) . . . . ?
C5 C6 C7 C10 119.7(3) . . . . ?
C1 C6 C7 C10 -61.4(4) . . . . ?
C5 C6 C7 C9 -118.4(3) . . . . ?
C1 C6 C7 C9 60.5(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C1 C6 C7 C8 178.8(3) . . . . ?
C3 C4 C11 C13 87.5(5) . . . . ?
C5 C4 C11 C13 -91.2(5) . . . . ?
C3 C4 C11 C14 -151.5(4) . . . . ?
C5 C4 C11 C14 29.8(5) . . . . ?
C3 C4 C11 C12 -33.7(6) . . . . ?
C5 C4 C11 C12 147.6(4) . . . . ?
C3 C2 C15 N2 175.3(3) . . . . ?
C1 C2 C15 N2 -4.7(5) . . . . ?
C21 C16 C17 C18 -3.3(4) . . . . ?
N2 C16 C17 C18 177.4(3) . . . . ?
C21 C16 C17 O1 -177.6(3) . . . . ?
N2 C16 C17 O1 3.0(4) . . . . ?
C16 C17 C18 C19 2.2(5) . . . . ?
O1 C17 C18 C19 176.4(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C17 C16 C21 C20 2.0(5) . . . . ?
N2 C16 C21 C20 -178.6(3) . . . . ?
C27 C22 C23 C24 -3.9(5) . . . . ?
O1 C22 C23 C24 -179.9(3) . . . . ?
C27 C22 C23 N3 177.5(3) . . . . ?
O1 C22 C23 N3 1.4(4) . . . . ?
C22 C23 C24 C25 2.2(5) . . . . ?
N3 C23 C24 C25 -179.2(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 -1.9(5) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
O1 C22 C27 C26 178.7(3) . . . . ?
C23 C22 C27 C26 2.8(5) . . . . ?
N3 C28 C29 C34 173.3(3) . . . . ?
N3 C28 C29 C30 -5.9(5) . . . . ?
C34 C29 C30 O5 176.4(3) . . . . ?
C28 C29 C30 O5 -4.4(5) . . . . ?
C34 C29 C30 C31 -2.3(5) . . . . ?
C28 C29 C30 C31 176.9(3) . . . . ?
O5 C30 C31 C32 -177.8(3) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
O5 C30 C31 C39 3.6(5) . . . . ?
C29 C30 C31 C39 -177.7(3) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C39 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C31 C32 C33 C35' -176.6(7) . . . . ?
C31 C32 C33 C35 179.7(4) . . . . ?
C32 C33 C34 C29 -0.5(5) . . . . ?
C35' C33 C34 C29 173.6(10) . . . . ?
C35 C33 C34 C29 178.9(4) . . . . ?
C30 C29 C34 C33 2.1(5) . . . . ?
C28 C29 C34 C33 -177.1(3) . . . . ?
C34 C33 C35 C36 46.2(7) . . . . ?
C32 C33 C35 C36 -134.6(5) . . . . ?
C34 C33 C35 C37 167.2(7) . . . . ?
C32 C33 C35 C37 -13.6(9) . . . . ?
C34 C33 C35 C38 -75.0(6) . . . . ?
C32 C33 C35 C38 104.2(6) . . . . ?
C34 C33 C35' C36' 11.3(18) . . . . ?
C32 C33 C35' C36' -174.3(12) . . . . ?
C34 C33 C35' C38' 131.1(13) . . . . ?
C32 C33 C35' C38' -54.5(15) . . . . ?
C34 C33 C35' C37' -106.3(12) . . . . ?
C32 C33 C35' C37' 68.1(13) . . . . ?
C32 C31 C39 C41 -118.2(4) . . . . ?
C30 C31 C39 C41 60.3(4) . . . . ?
C32 C31 C39 C40 121.0(4) . . . . ?
C30 C31 C39 C40 -60.5(4) . . . . ?
C32 C31 C39 C42 1.2(5) . . . . ?
C30 C31 C39 C42 179.7(3) . . . . ?
O4 C43 C44 C45 177.2(3) . . . . ?
C48 C43 C44 C45 2.6(5) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C45 C46 C47 -1.2(5) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
O4 C43 C48 C47 -179.4(3) . . . . ?
C44 C43 C48 C47 -4.7(4) . . . . ?
O4 C43 C48 N4 3.1(4) . . . . ?
C44 C43 C48 N4 177.8(3) . . . . ?
C46 C47 C48 C43 3.9(5) . . . . ?
C46 C47 C48 N4 -178.5(3) . . . . ?
N4 C49 C50 C51 179.3(3) . . . . ?
N4 C49 C50 C55 -2.5(5) . . . . ?
C55 C50 C51 C52 1.3(5) . . . . ?
C49 C50 C51 C52 179.5(3) . . . . ?
C50 C51 C52 C53 2.3(5) . . . . ?
C50 C51 C52 C60 -177.9(3) . . . . ?
C51 C52 C53 C54 -3.1(5) . . . . ?
C60 C52 C53 C54 177.1(3) . . . . ?
C52 C53 C54 C55 0.2(5) . . . . ?
C52 C53 C54 C56 -179.5(3) . . . . ?
C51 C50 C55 O6 174.3(3) . . . . ?
C49 C50 C55 O6 -3.8(5) . . . . ?
C51 C50 C55 C54 -4.1(4) . . . . ?
C49 C50 C55 C54 177.8(3) . . . . ?
C53 C54 C55 O6 -175.1(3) . . . . ?
C56 C54 C55 O6 4.6(5) . . . . ?
C53 C54 C55 C50 3.4(4) . . . . ?
C56 C54 C55 C50 -176.9(3) . . . . ?
C53 C54 C56 C58 -118.4(4) . . . . ?
C55 C54 C56 C58 61.8(4) . . . . ?
C53 C54 C56 C57 119.4(4) . . . . ?
C55 C54 C56 C57 -60.3(4) . . . . ?
C53 C54 C56 C59 -1.1(5) . . . . ?
C55 C54 C56 C59 179.2(3) . . . . ?
C51 C52 C60 C63 -108.2(4) . . . . ?
C53 C52 C60 C63 71.6(4) . . . . ?
C51 C52 C60 C62 132.2(3) . . . . ?
C53 C52 C60 C62 -48.0(4) . . . . ?
C51 C52 C60 C61 14.3(5) . . . . ?
C53 C52 C60 C61 -165.9(3) . . . . ?
N1 C64 C65 C66 175.6(3) . . . . ?
N1 C64 C65 C70 -5.3(5) . . . . ?
C64 C65 C66 C67 -179.2(4) . . . . ?
C70 C65 C66 C67 1.7(5) . . . . ?
C65 C66 C67 C68 0.7(6) . . . . ?
C65 C66 C67 C81' -166.1(6) . . . . ?
C65 C66 C67 C81 170.1(6) . . . . ?
C66 C67 C68 C69 -1.7(6) . . . . ?
C81' C67 C68 C69 165.5(6) . . . . ?
C81 C67 C68 C69 -171.4(6) . . . . ?
C67 C68 C69 C70 0.2(6) . . . . ?
C67 C68 C69 C71 179.4(4) . . . . ?
C66 C65 C70 O2 174.9(3) . . . . ?
C64 C65 C70 O2 -4.1(5) . . . . ?
C66 C65 C70 C69 -3.1(5) . . . . ?
C64 C65 C70 C69 177.8(3) . . . . ?
C68 C69 C70 O2 -175.9(3) . . . . ?
C71 C69 C70 O2 4.9(5) . . . . ?
C68 C69 C70 C65 2.2(5) . . . . ?
C71 C69 C70 C65 -177.0(3) . . . . ?
C68 C69 C71 C74 116.6(4) . . . . ?
C70 C69 C71 C74 -64.3(4) . . . . ?
C68 C69 C71 C73 -122.2(4) . . . . ?
C70 C69 C71 C73 57.0(4) . . . . ?
C68 C69 C71 C72 -2.9(5) . . . . ?
C70 C69 C71 C72 176.2(3) . . . . ?
C80 C75 C76 O4 -177.9(3) . . . . ?
N1 C75 C76 O4 1.6(4) . . . . ?
C80 C75 C76 C77 -3.4(5) . . . . ?
N1 C75 C76 C77 176.2(3) . . . . ?
O4 C76 C77 C78 176.2(3) . . . . ?
C75 C76 C77 C78 1.8(5) . . . . ?
C76 C77 C78 C79 0.5(5) . . . . ?
C77 C78 C79 C80 -1.3(6) . . . . ?
C78 C79 C80 C75 -0.3(5) . . . . ?
C76 C75 C80 C79 2.7(5) . . . . ?
N1 C75 C80 C79 -176.9(3) . . . . ?
C66 C67 C81 C83 -41.7(11) . . . . ?
C68 C67 C81 C83 127.4(8) . . . . ?
C66 C67 C81 C84 79.3(9) . . . . ?
C68 C67 C81 C84 -111.6(8) . . . . ?
C66 C67 C81 C82 -165.0(8) . . . . ?
C68 C67 C81 C82 4.1(11) . . . . ?
C66 C67 C81' C83' -132.9(9) . . . . ?
C68 C67 C81' C83' 60.7(11) . . . . ?
C66 C67 C81' C84' -17.2(12) . . . . ?
C68 C67 C81' C84' 176.4(8) . . . . ?
C66 C67 C81' C82' 106.6(9) . . . . ?
C68 C67 C81' C82' -59.8(11) . . . . ?
C65 C64 N1 C75 -174.7(3) . . . . ?
C65 C64 N1 Cu1 7.9(5) . . . . ?
C76 C75 N1 C64 -140.0(3) . . . . ?
C80 C75 N1 C64 39.5(4) . . . . ?
C76 C75 N1 Cu1 37.5(4) . . . . ?
C80 C75 N1 Cu1 -143.0(3) . . . . ?
C2 C15 N2 C16 -174.6(3) . . . . ?
C2 C15 N2 Cu1 6.8(4) . . . . ?
C17 C16 N2 C15 -141.0(3) . . . . ?
C21 C16 N2 C15 39.6(4) . . . . ?
C17 C16 N2 Cu1 37.6(4) . . . . ?
C21 C16 N2 Cu1 -141.8(2) . . . . ?
C29 C28 N3 C23 -173.4(3) . . . . ?
C29 C28 N3 Cu2 7.1(5) . . . . ?
C24 C23 N3 C28 40.7(4) . . . . ?
C22 C23 N3 C28 -140.7(3) . . . . ?
C24 C23 N3 Cu2 -139.7(3) . . . . ?
C22 C23 N3 Cu2 38.9(4) . . . . ?
C50 C49 N4 C48 -175.4(3) . . . . ?
C50 C49 N4 Cu2 6.3(5) . . . . ?
C43 C48 N4 C49 -140.3(3) . . . . ?
C47 C48 N4 C49 42.2(4) . . . . ?
C43 C48 N4 Cu2 37.9(4) . . . . ?
C47 C48 N4 Cu2 -139.6(3) . . . . ?
C27 C22 O1 C17 34.4(4) . . . . ?
C23 C22 O1 C17 -149.6(3) . . . . ?
C18 C17 O1 C22 34.2(4) . . . . ?
C16 C17 O1 C22 -151.5(3) . . . . ?
C65 C70 O2 Cu1 9.5(4) . . . . ?
C69 C70 O2 Cu1 -172.6(2) . . . . ?
C2 C1 O3 Cu1 8.8(4) . . . . ?
C6 C1 O3 Cu1 -173.3(2) . . . . ?
C44 C43 O4 C76 35.9(4) . . . . ?
C48 C43 O4 C76 -149.4(3) . . . . ?
C77 C76 O4 C43 34.6(4) . . . . ?
C75 C76 O4 C43 -150.9(3) . . . . ?
C29 C30 O5 Cu2 12.0(4) . . . . ?
C31 C30 O5 Cu2 -169.4(2) . . . . ?
C50 C55 O6 Cu2 5.2(4) . . . . ?
C54 C55 O6 Cu2 -176.4(2) . . . . ?
O8 C85 C86 C87 -176.9(3) . . . . ?
C90 C85 C86 C87 2.2(4) . . . . ?
O8 C85 C86 C99 4.9(5) . . . . ?
C90 C85 C86 C99 -175.9(3) . . . . ?
C85 C86 C87 C88 -2.7(5) . . . . ?
C99 C86 C87 C88 175.6(3) . . . . ?
C86 C87 C88 C89 1.3(5) . . . . ?
C86 C87 C88 C95 -171.2(9) . . . . ?
C86 C87 C88 C95' 178.4(7) . . . . ?
C87 C88 C89 C90 0.6(5) . . . . ?
C95 C88 C89 C90 174.1(8) . . . . ?
C95' C88 C89 C90 -176.2(7) . . . . ?
C88 C89 C90 C85 -1.0(5) . . . . ?
C88 C89 C90 C91 -179.8(3) . . . . ?
O8 C85 C90 C89 178.7(3) . . . . ?
C86 C85 C90 C89 -0.5(4) . . . . ?
O8 C85 C90 C91 -2.4(4) . . . . ?
C86 C85 C90 C91 178.4(3) . . . . ?
C89 C90 C91 C92 -0.8(5) . . . . ?
C85 C90 C91 C92 -179.6(3) . . . . ?
C89 C90 C91 C94 118.8(3) . . . . ?
C85 C90 C91 C94 -60.0(4) . . . . ?
C89 C90 C91 C93 -119.9(3) . . . . ?
C85 C90 C91 C93 61.3(4) . . . . ?
C87 C88 C95 C98 -13.0(15) . . . . ?
C89 C88 C95 C98 174.4(11) . . . . ?
C87 C88 C95 C96 105.1(9) . . . . ?
C89 C88 C95 C96 -67.5(13) . . . . ?
C87 C88 C95 C97 -134.8(14) . . . . ?
C89 C88 C95 C97 52.7(17) . . . . ?
C87 C88 C95' C98' 93.4(13) . . . . ?
C89 C88 C95' C98' -89.9(15) . . . . ?
C87 C88 C95' C97' -28.3(15) . . . . ?
C89 C88 C95' C97' 148.4(11) . . . . ?
C87 C88 C95' C96' -145.0(15) . . . . ?
C89 C88 C95' C96' 31.7(18) . . . . ?
C87 C86 C99 N5 -170.3(3) . . . . ?
C85 C86 C99 N5 8.0(5) . . . . ?
C105 C100 C101 C102 -2.3(5) . . . . ?
N5 C100 C101 C102 178.6(3) . . . . ?
C100 C101 C102 C103 0.3(5) . . . . ?
C101 C102 C103 C104 1.0(5) . . . . ?
C102 C103 C104 C105 -0.3(5) . . . . ?
C103 C104 C105 C100 -1.8(5) . . . . ?
C103 C104 C105 O10 -177.0(3) . . . . ?
C101 C100 C105 C104 3.1(5) . . . . ?
N5 C100 C105 C104 -177.8(3) . . . . ?
C101 C100 C105 O10 178.4(3) . . . . ?
N5 C100 C105 O10 -2.5(4) . . . . ?
O10 C106 C107 C108 -178.0(3) . . . . ?
C111 C106 C107 C108 -2.8(5) . . . . ?
C106 C107 C108 C109 0.2(5) . . . . ?
C107 C108 C109 C110 1.4(6) . . . . ?
C108 C109 C110 C111 -0.5(6) . . . . ?
C107 C106 C111 C110 3.6(5) . . . . ?
O10 C106 C111 C110 179.1(3) . . . . ?
C107 C106 C111 N7 -177.7(3) . . . . ?
O10 C106 C111 N7 -2.3(5) . . . . ?
C109 C110 C111 C106 -2.0(5) . . . . ?
C109 C110 C111 N7 179.4(3) . . . . ?
N7 C112 C113 C114 -175.3(3) . . . . ?
N7 C112 C113 C118 4.2(5) . . . . ?
C118 C113 C114 C115 -2.0(5) . . . . ?
C112 C113 C114 C115 177.6(3) . . . . ?
C113 C114 C115 C116 0.8(5) . . . . ?
C113 C114 C115 C119 178.4(3) . . . . ?
C114 C115 C116 C117 -0.2(5) . . . . ?
C119 C115 C116 C117 -177.8(3) . . . . ?
C115 C116 C117 C118 0.6(5) . . . . ?
C115 C116 C117 C123 -178.1(3) . . . . ?
C114 C113 C118 O11 -175.9(3) . . . . ?
C112 C113 C118 O11 4.6(5) . . . . ?
C114 C113 C118 C117 2.3(4) . . . . ?
C112 C113 C118 C117 -177.2(3) . . . . ?
C116 C117 C118 O11 176.6(3) . . . . ?
C123 C117 C118 O11 -4.7(4) . . . . ?
C116 C117 C118 C113 -1.6(4) . . . . ?
C123 C117 C118 C113 177.1(3) . . . . ?
C114 C115 C119 C120 -84.0(4) . . . . ?
C116 C115 C119 C120 93.4(4) . . . . ?
C114 C115 C119 C122 154.8(3) . . . . ?
C116 C115 C119 C122 -27.8(5) . . . . ?
C114 C115 C119 C121 36.7(5) . . . . ?
C116 C115 C119 C121 -145.8(4) . . . . ?
C116 C117 C123 C124 -118.5(3) . . . . ?
C118 C117 C123 C124 62.9(4) . . . . ?
C116 C117 C123 C125 119.6(3) . . . . ?
C118 C117 C123 C125 -59.1(4) . . . . ?
C116 C117 C123 C126 1.1(4) . . . . ?
C118 C117 C123 C126 -177.5(3) . . . . ?
O12 C127 C128 C129 173.5(3) . . . . ?
C132 C127 C128 C129 -5.0(5) . . . . ?
O12 C127 C128 C150 -4.1(5) . . . . ?
C132 C127 C128 C150 177.4(3) . . . . ?
C127 C128 C129 C130 1.4(5) . . . . ?
C150 C128 C129 C130 178.9(3) . . . . ?
C128 C129 C130 C131 2.2(5) . . . . ?
C128 C129 C130 C146 -176.8(3) . . . . ?
C129 C130 C131 C132 -2.0(5) . . . . ?
C146 C130 C131 C132 177.0(3) . . . . ?
C130 C131 C132 C127 -1.7(5) . . . . ?
C130 C131 C132 C133 -179.9(3) . . . . ?
O12 C127 C132 C131 -173.2(3) . . . . ?
C128 C127 C132 C131 5.2(4) . . . . ?
O12 C127 C132 C133 4.8(5) . . . . ?
C128 C127 C132 C133 -176.8(3) . . . . ?
C131 C132 C133 N8 -177.0(3) . . . . ?
C127 C132 C133 N8 4.9(5) . . . . ?
C139 C134 C135 C136 -3.3(5) . . . . ?
N8 C134 C135 C136 176.7(3) . . . . ?
C134 C135 C136 C137 1.0(5) . . . . ?
C135 C136 C137 C138 1.1(5) . . . . ?
C136 C137 C138 C139 -0.9(5) . . . . ?
C135 C134 C139 O9 178.3(3) . . . . ?
N8 C134 C139 O9 -1.7(4) . . . . ?
C135 C134 C139 C138 3.4(4) . . . . ?
N8 C134 C139 C138 -176.5(3) . . . . ?
C137 C138 C139 C134 -1.4(5) . . . . ?
C137 C138 C139 O9 -176.1(3) . . . . ?
O9 C140 C141 C142 -176.1(3) . . . . ?
C145 C140 C141 C142 -2.5(5) . . . . ?
C140 C141 C142 C143 -0.6(5) . . . . ?
C141 C142 C143 C144 1.4(5) . . . . ?
C142 C143 C144 C145 0.9(5) . . . . ?
C143 C144 C145 C140 -3.9(5) . . . . ?
C143 C144 C145 N6 177.5(3) . . . . ?
C141 C140 C145 C144 4.7(4) . . . . ?
O9 C140 C145 C144 178.5(3) . . . . ?
C141 C140 C145 N6 -176.7(3) . . . . ?
O9 C140 C145 N6 -2.8(4) . . . . ?
C131 C130 C146 C147 3.5(5) . . . . ?
C129 C130 C146 C147 -177.5(3) . . . . ?
C131 C130 C146 C148 123.7(4) . . . . ?
C129 C130 C146 C148 -57.4(4) . . . . ?
C131 C130 C146 C149 -116.2(4) . . . . ?
C129 C130 C146 C149 62.7(4) . . . . ?
C129 C128 C150 C153 -111.7(4) . . . . ?
C127 C128 C150 C153 65.7(4) . . . . ?
C129 C128 C150 C151 8.7(5) . . . . ?
C127 C128 C150 C151 -173.8(3) . . . . ?
C129 C128 C150 C152 127.3(3) . . . . ?
C127 C128 C150 C152 -55.2(4) . . . . ?
N6 C154 C155 C156 -178.5(3) . . . . ?
N6 C154 C155 C160 3.7(6) . . . . ?
C154 C155 C156 C157 -179.7(3) . . . . ?
C160 C155 C156 C157 -1.8(5) . . . . ?
C155 C156 C157 C158 -1.6(5) . . . . ?
C155 C156 C157 C165 -179.5(3) . . . . ?
C156 C157 C158 C159 3.0(5) . . . . ?
C165 C157 C158 C159 -179.0(3) . . . . ?
C157 C158 C159 C160 -1.0(5) . . . . ?
C157 C158 C159 C161 179.9(3) . . . . ?
C156 C155 C160 O7 -174.7(3) . . . . ?
C154 C155 C160 O7 3.1(5) . . . . ?
C156 C155 C160 C159 3.8(5) . . . . ?
C154 C155 C160 C159 -178.5(3) . . . . ?
C158 C159 C160 O7 176.0(3) . . . . ?
C161 C159 C160 O7 -4.9(5) . . . . ?
C158 C159 C160 C155 -2.4(5) . . . . ?
C161 C159 C160 C155 176.7(3) . . . . ?
C158 C159 C161 C163 120.0(4) . . . . ?
C160 C159 C161 C163 -59.0(4) . . . . ?
C158 C159 C161 C162 1.0(5) . . . . ?
C160 C159 C161 C162 -178.0(3) . . . . ?
C158 C159 C161 C164 -118.8(4) . . . . ?
C160 C159 C161 C164 62.1(4) . . . . ?
C156 C157 C165 C168 -31.3(5) . . . . ?
C158 C157 C165 C168 150.9(3) . . . . ?
C156 C157 C165 C166 -151.5(4) . . . . ?
C158 C157 C165 C166 30.7(5) . . . . ?
C156 C157 C165 C167 87.6(4) . . . . ?
C158 C157 C165 C167 -90.2(4) . . . . ?
C86 C99 N5 C100 173.5(3) . . . . ?
C86 C99 N5 Cu3 -8.3(4) . . . . ?
C105 C100 N5 C99 142.8(3) . . . . ?
C101 C100 N5 C99 -38.2(4) . . . . ?
C105 C100 N5 Cu3 -35.4(4) . . . . ?
C101 C100 N5 Cu3 143.6(3) . . . . ?
C155 C154 N6 C145 175.6(3) . . . . ?
C155 C154 N6 Cu3 -6.7(5) . . . . ?
C144 C145 N6 C154 -41.0(4) . . . . ?
C140 C145 N6 C154 140.4(3) . . . . ?
C144 C145 N6 Cu3 141.2(3) . . . . ?
C140 C145 N6 Cu3 -37.4(4) . . . . ?
C113 C112 N7 C111 174.3(3) . . . . ?
C113 C112 N7 Cu4 -5.6(4) . . . . ?
C106 C111 N7 C112 141.4(3) . . . . ?
C110 C111 N7 C112 -40.0(4) . . . . ?
C106 C111 N7 Cu4 -38.7(4) . . . . ?
C110 C111 N7 Cu4 139.9(3) . . . . ?
C132 C133 N8 C134 175.5(3) . . . . ?
C132 C133 N8 Cu4 -7.6(4) . . . . ?
C135 C134 N8 C133 -39.5(4) . . . . ?
C139 C134 N8 C133 140.4(3) . . . . ?
C135 C134 N8 Cu4 143.5(2) . . . . ?
C139 C134 N8 Cu4 -36.5(4) . . . . ?
C155 C160 O7 Cu3 -5.6(5) . . . . ?
C159 C160 O7 Cu3 176.0(2) . . . . ?
C86 C85 O8 Cu3 -15.1(4) . . . . ?
C90 C85 O8 Cu3 165.7(2) . . . . ?
C141 C140 O9 C139 -36.6(4) . . . . ?
C145 C140 O9 C139 149.6(3) . . . . ?
C134 C139 O9 C140 148.9(3) . . . . ?
C138 C139 O9 C140 -36.3(4) . . . . ?
C107 C106 O10 C105 -38.0(4) . . . . ?
C111 C106 O10 C105 146.7(3) . . . . ?
C104 C105 O10 C106 -31.8(4) . . . . ?
C100 C105 O10 C106 152.9(3) . . . . ?
C113 C118 O11 Cu4 -10.9(4) . . . . ?
C117 C118 O11 Cu4 171.0(2) . . . . ?
C132 C127 O12 Cu4 -10.2(4) . . . . ?
C128 C127 O12 Cu4 171.4(2) . . . . ?
