#------------------------------------------------------------------------------
#$Date: 2018-08-11 17:46:54 +0200 (Sat 11 de Aug de 2018) $
#$Revision: 209577 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000818.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_7000818
loop_
_publ_author_name
'Kou, Yingying'
'Tian, Jinlei'
'Li, Dongdong'
'Gu, Wen'
'Liu, Xin'
'Yan, Shiping'
'Liao, Daizheng'
'Cheng, Peng'
_publ_section_title
;
 Synthesis, structure, magnetic properties and DNA cleavage of
 binuclear Cu(II) Schiff-base complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2374
_journal_page_last               2382
_journal_paper_doi               10.1039/b819052f
_journal_year                    2009
_chemical_formula_moiety         'C43 H58.50 Cu2 N3 O6'
_chemical_formula_sum            'C43 H58.5 Cu2 N3 O6'
_chemical_formula_weight         840.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.19(3)
_cell_angle_beta                 99.22(3)
_cell_angle_gamma                106.83(3)
_cell_formula_units_Z            4
_cell_length_a                   16.615(3)
_cell_length_b                   16.617(3)
_cell_length_c                   17.076(3)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      1.945
_cell_volume                     4285.6(18)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24573
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         14922
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0901P)²+9.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                10358
_reflns_number_total             14922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B819052f.txt
_cod_data_source_block           r80726d1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4285.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43 H58.50 Cu2 N3 O6'
_cod_database_code               7000818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 0.95470(4) 0.94108(5) 0.36231(5) 0.0185(2) Uani 1 1 d . . .
Cu2 Cu 0.59864(4) 0.61277(5) 0.03631(5) 0.0212(2) Uani 1 1 d . . .
Cu3 Cu 0.73096(4) 0.90004(5) 0.29806(5) 0.0194(2) Uani 1 1 d . . .
Cu1 Cu 0.72595(5) 0.58640(5) 0.20232(5) 0.0230(2) Uani 1 1 d . . .
O1 O 0.8316(3) 0.6052(3) 0.2749(3) 0.0261(11) Uani 1 1 d . . .
O2 O 0.6184(3) 0.5751(3) 0.1344(3) 0.0230(10) Uani 1 1 d . . .
O3 O 0.5767(3) 0.6591(3) -0.0541(3) 0.0258(10) Uani 1 1 d . . .
O4 O 0.7849(3) 0.5797(3) 0.1133(3) 0.0310(11) Uani 1 1 d . . .
O5 O 0.7055(3) 0.6050(3) 0.0060(3) 0.0273(11) Uani 1 1 d . . .
O6 O 0.6240(2) 0.8955(3) 0.2346(3) 0.0229(10) Uani 1 1 d . . .
O7 O 0.8366(2) 0.9044(3) 0.3684(3) 0.0202(10) Uani 1 1 d . . .
O8 O 1.0701(2) 0.9635(3) 0.3513(3) 0.0229(10) Uani 1 1 d . . .
O9 O 0.7926(3) 0.9796(3) 0.2412(3) 0.0277(11) Uani 1 1 d . . .
O10 O 0.9364(3) 1.0022(3) 0.2804(3) 0.0271(11) Uani 1 1 d . . .
N1 N 0.6635(3) 0.5792(3) 0.2882(3) 0.0206(12) Uani 1 1 d . . .
N2 N 0.4854(3) 0.5991(3) 0.0563(3) 0.0223(12) Uani 1 1 d . . .
N3 N 0.6743(3) 0.8348(3) 0.3660(3) 0.0185(11) Uani 1 1 d . . .
N4 N 0.9741(3) 0.8923(3) 0.4533(3) 0.0193(11) Uani 1 1 d . . .
C1 C 0.8502(4) 0.6187(4) 0.3551(4) 0.0202(14) Uani 1 1 d . . .
C2 C 0.9370(4) 0.6380(4) 0.3978(4) 0.0245(15) Uani 1 1 d . . .
C3 C 0.9553(4) 0.6543(4) 0.4827(5) 0.0282(16) Uani 1 1 d . . .
H3A H 1.0123 0.6663 0.5099 0.034 Uiso 1 1 calc R . .
C4 C 0.8938(4) 0.6542(4) 0.5312(5) 0.0269(15) Uani 1 1 d . A .
C5 C 0.8095(4) 0.6330(4) 0.4890(4) 0.0247(15) Uani 1 1 d . . .
H5A H 0.7667 0.6305 0.5184 0.030 Uiso 1 1 calc R . .
C6 C 0.7860(4) 0.6152(4) 0.4027(4) 0.0200(13) Uani 1 1 d . . .
C7 C 1.0081(4) 0.6428(4) 0.3486(5) 0.0269(16) Uani 1 1 d . . .
C8 C 1.0134(4) 0.7133(5) 0.3039(5) 0.0350(18) Uani 1 1 d . . .
H8A H 0.9581 0.7011 0.2679 0.052 Uiso 1 1 calc R . .
H8B H 1.0562 0.7143 0.2721 0.052 Uiso 1 1 calc R . .
H8C H 1.0291 0.7691 0.3435 0.052 Uiso 1 1 calc R . .
C9 C 0.9864(4) 0.5539(5) 0.2843(5) 0.042(2) Uani 1 1 d . . .
H9A H 0.9309 0.5398 0.2480 0.063 Uiso 1 1 calc R . .
H9B H 0.9851 0.5092 0.3122 0.063 Uiso 1 1 calc R . .
H9C H 1.0298 0.5576 0.2530 0.063 Uiso 1 1 calc R . .
C10 C 1.0978(4) 0.6627(5) 0.4071(5) 0.0389(19) Uani 1 1 d . . .
H10A H 1.1409 0.6653 0.3755 0.058 Uiso 1 1 calc R . .
H10B H 1.0951 0.6174 0.4343 0.058 Uiso 1 1 calc R . .
H10C H 1.1128 0.7178 0.4475 0.058 Uiso 1 1 calc R . .
C11 C 0.9195(4) 0.6730(4) 0.6247(5) 0.0320(17) Uani 1 1 d D . .
C12 C 1.0032(8) 0.7562(8) 0.6583(10) 0.036(4) Uani 0.50 1 d PD A 1
H12A H 1.0012 0.7959 0.6251 0.055 Uiso 0.50 1 calc PR A 1
H12B H 1.0534 0.7391 0.6559 0.055 Uiso 0.50 1 calc PR A 1
H12C H 1.0061 0.7844 0.7144 0.055 Uiso 0.50 1 calc PR A 1
C13 C 0.8546(11) 0.6980(12) 0.6698(12) 0.036(5) Uani 0.50 1 d PD A 1
H13A H 0.8602 0.7578 0.6732 0.054 Uiso 0.50 1 calc PR A 1
H13B H 0.8657 0.6908 0.7244 0.054 Uiso 0.50 1 calc PR A 1
H13C H 0.7970 0.6610 0.6403 0.054 Uiso 0.50 1 calc PR A 1
C14 C 0.9466(10) 0.5994(8) 0.6472(10) 0.034(3) Uani 0.50 1 d PD A 1
H14A H 1.0074 0.6118 0.6505 0.051 Uiso 0.50 1 calc PR A 1
H14B H 0.9146 0.5455 0.6058 0.051 Uiso 0.50 1 calc PR A 1
H14C H 0.9350 0.5944 0.6996 0.051 Uiso 0.50 1 calc PR A 1
C12' C 1.0144(7) 0.6944(18) 0.6636(14) 0.078(7) Uani 0.50 1 d PD A 2
H12D H 1.0473 0.7489 0.6558 0.117 Uiso 0.50 1 calc PR A 2
H12E H 1.0342 0.6489 0.6381 0.117 Uiso 0.50 1 calc PR A 2
H12F H 1.0219 0.6992 0.7215 0.117 Uiso 0.50 1 calc PR A 2
C13' C 0.8755(17) 0.7354(13) 0.6622(17) 0.059(7) Uani 0.50 1 d PD A 2
H13D H 0.9002 0.7915 0.6532 0.089 Uiso 0.50 1 calc PR A 2
H13E H 0.8839 0.7415 0.7204 0.089 Uiso 0.50 1 calc PR A 2
H13F H 0.8147 0.7126 0.6368 0.089 Uiso 0.50 1 calc PR A 2
C14' C 0.8751(13) 0.5839(9) 0.6433(11) 0.060(5) Uani 0.50 1 d PD A 2
H14D H 0.8209 0.5531 0.6038 0.090 Uiso 0.50 1 calc PR A 2
H14E H 0.8653 0.5953 0.6978 0.090 Uiso 0.50 1 calc PR A 2
H14F H 0.9122 0.5491 0.6395 0.090 Uiso 0.50 1 calc PR A 2
C15 C 0.6960(4) 0.5945(4) 0.3654(5) 0.0250(15) Uani 1 1 d . . .
H15A H 0.6581 0.5920 0.4002 0.030 Uiso 1 1 calc R . .
C16 C 0.5702(4) 0.5583(4) 0.2556(4) 0.0252(15) Uani 1 1 d . . .
H16A H 0.5443 0.5825 0.2976 0.030 Uiso 1 1 calc R . .
H16B H 0.5412 0.4955 0.2363 0.030 Uiso 1 1 calc R . .
C17 C 0.5636(4) 0.5997(4) 0.1846(4) 0.0213(14) Uani 1 1 d . . .
H17A H 0.5843 0.6634 0.2066 0.026 Uiso 1 1 calc R . .
C18 C 0.4737(4) 0.5699(4) 0.1296(4) 0.0227(14) Uani 1 1 d . . .
H18A H 0.4478 0.5068 0.1154 0.027 Uiso 1 1 calc R . .
H18B H 0.4368 0.5961 0.1568 0.027 Uiso 1 1 calc R . .
C19 C 0.4231(4) 0.6099(4) 0.0103(4) 0.0223(14) Uani 1 1 d . . .
H19A H 0.3704 0.5970 0.0252 0.027 Uiso 1 1 calc R . .
C20 C 0.4266(4) 0.6401(4) -0.0628(4) 0.0221(14) Uani 1 1 d . . .
C21 C 0.3485(4) 0.6465(4) -0.1040(4) 0.0245(15) Uani 1 1 d . . .
H21A H 0.2990 0.6292 -0.0842 0.029 Uiso 1 1 calc R . .
C22 C 0.3438(4) 0.6770(4) -0.1713(4) 0.0252(15) Uani 1 1 d . . .
C23 C 0.4205(4) 0.7012(4) -0.1997(5) 0.0290(16) Uani 1 1 d . . .
H23A H 0.4184 0.7222 -0.2461 0.035 Uiso 1 1 calc R . .
C24 C 0.4980(4) 0.6954(4) -0.1632(4) 0.0259(15) Uani 1 1 d . . .
C25 C 0.5031(4) 0.6638(4) -0.0909(4) 0.0249(15) Uani 1 1 d . . .
C26 C 0.2619(4) 0.6891(4) -0.2152(4) 0.0260(15) Uani 1 1 d . . .
C27 C 0.2817(4) 0.7871(4) -0.2118(5) 0.0329(17) Uani 1 1 d . . .
H27A H 0.3279 0.8054 -0.2383 0.049 Uiso 1 1 calc R . .
H27B H 0.2984 0.8214 -0.1553 0.049 Uiso 1 1 calc R . .
H27C H 0.2309 0.7953 -0.2397 0.049 Uiso 1 1 calc R . .
C28 C 0.1873(4) 0.6642(5) -0.1714(5) 0.0336(17) Uani 1 1 d . . .
H28A H 0.1732 0.6038 -0.1719 0.050 Uiso 1 1 calc R . .
H28B H 0.1374 0.6735 -0.1997 0.050 Uiso 1 1 calc R . .
H28C H 0.2051 0.6999 -0.1154 0.050 Uiso 1 1 calc R . .
C29 C 0.2337(5) 0.6336(5) -0.3046(5) 0.0385(19) Uani 1 1 d . . .
H29A H 0.2215 0.5731 -0.3061 0.058 Uiso 1 1 calc R . .
H29B H 0.2791 0.6512 -0.3322 0.058 Uiso 1 1 calc R . .
H29C H 0.1825 0.6416 -0.3319 0.058 Uiso 1 1 calc R . .
C30 C 0.5807(4) 0.7279(5) -0.1950(5) 0.0326(17) Uani 1 1 d . . .
C31 C 0.5588(5) 0.7487(6) -0.2772(5) 0.043(2) Uani 1 1 d . . .
H31A H 0.5309 0.7920 -0.2706 0.064 Uiso 1 1 calc R . .
H31B H 0.5207 0.6965 -0.3179 0.064 Uiso 1 1 calc R . .
H31C H 0.6110 0.7706 -0.2948 0.064 Uiso 1 1 calc R . .
C32 C 0.6430(4) 0.8112(5) -0.1318(5) 0.0367(18) Uani 1 1 d . . .
H32A H 0.6147 0.8540 -0.1229 0.055 Uiso 1 1 calc R . .
H32B H 0.6932 0.8335 -0.1520 0.055 Uiso 1 1 calc R . .
H32C H 0.6601 0.7982 -0.0808 0.055 Uiso 1 1 calc R . .
C33 C 0.6256(5) 0.6579(5) -0.2102(6) 0.043(2) Uani 1 1 d . . .
H33A H 0.6405 0.6427 -0.1599 0.065 Uiso 1 1 calc R . .
H33B H 0.6771 0.6809 -0.2284 0.065 Uiso 1 1 calc R . .
H33C H 0.5869 0.6067 -0.2517 0.065 Uiso 1 1 calc R . .
C34 C 0.7729(4) 0.5958(4) 0.0443(4) 0.0220(14) Uani 1 1 d . . .
C35 C 0.8468(4) 0.6048(4) 0.0017(4) 0.0231(14) Uani 1 1 d . . .
C36 C 0.8398(5) 0.6242(5) -0.0734(5) 0.0376(19) Uani 1 1 d . . .
H36A H 0.7887 0.6297 -0.0991 0.045 Uiso 1 1 calc R . .
C37 C 0.9096(5) 0.6354(6) -0.1101(6) 0.055(3) Uani 1 1 d . . .
H37A H 0.9055 0.6501 -0.1598 0.066 Uiso 1 1 calc R . .
C38 C 0.9831(5) 0.6252(7) -0.0745(6) 0.057(3) Uani 1 1 d . . .
H38A H 1.0286 0.6307 -0.1007 0.069 Uiso 1 1 calc R . .
C39 C 0.9911(5) 0.6064(6) 0.0019(6) 0.048(2) Uani 1 1 d . . .
H39A H 1.0424 0.6013 0.0275 0.058 Uiso 1 1 calc R . .
C40 C 0.9227(4) 0.5956(4) 0.0388(5) 0.0321(17) Uani 1 1 d . . .
H40A H 0.9273 0.5821 0.0891 0.039 Uiso 1 1 calc R . .
C41 C 0.5456(4) 0.8450(4) 0.2311(4) 0.0184(13) Uani 1 1 d . . .
C42 C 0.4748(4) 0.8424(4) 0.1698(4) 0.0197(13) Uani 1 1 d . . .
C43 C 0.3923(4) 0.7864(4) 0.1654(4) 0.0229(14) Uani 1 1 d . . .
H43A H 0.3467 0.7842 0.1246 0.027 Uiso 1 1 calc R . .
C44 C 0.3738(4) 0.7329(4) 0.2186(4) 0.0210(14) Uani 1 1 d . . .
C45 C 0.4416(4) 0.7389(4) 0.2796(4) 0.0212(14) Uani 1 1 d . . .
H45A H 0.4311 0.7064 0.3173 0.025 Uiso 1 1 calc R . .
C46 C 0.5274(4) 0.7933(4) 0.2867(4) 0.0186(13) Uani 1 1 d . . .
C47 C 0.4898(4) 0.9021(4) 0.1113(4) 0.0231(14) Uani 1 1 d . . .
C48 C 0.5535(4) 0.8829(4) 0.0608(5) 0.0305(16) Uani 1 1 d . . .
H48A H 0.5311 0.8228 0.0289 0.046 Uiso 1 1 calc R . .
H48B H 0.6082 0.8938 0.0972 0.046 Uiso 1 1 calc R . .
H48C H 0.5612 0.9200 0.0244 0.046 Uiso 1 1 calc R . .
C49 C 0.5251(4) 0.9988(4) 0.1634(5) 0.0286(16) Uani 1 1 d . . .
H49A H 0.4847 1.0103 0.1948 0.043 Uiso 1 1 calc R . .
H49B H 0.5330 1.0363 0.1275 0.043 Uiso 1 1 calc R . .
H49C H 0.5796 1.0098 0.2002 0.043 Uiso 1 1 calc R . .
C50 C 0.4056(4) 0.8896(5) 0.0509(5) 0.0365(18) Uani 1 1 d . . .
H50A H 0.3644 0.9011 0.0812 0.055 Uiso 1 1 calc R . .
H50B H 0.3827 0.8305 0.0164 0.055 Uiso 1 1 calc R . .
H50C H 0.4169 0.9292 0.0172 0.055 Uiso 1 1 calc R . .
C51 C 0.2801(4) 0.6753(4) 0.2092(4) 0.0246(15) Uani 1 1 d . . .
C52 C 0.2247(4) 0.7333(5) 0.2241(5) 0.0344(18) Uani 1 1 d . . .
H52A H 0.2469 0.7723 0.2787 0.052 Uiso 1 1 calc R . .
H52B H 0.1660 0.6975 0.2184 0.052 Uiso 1 1 calc R . .
H52C H 0.2262 0.7667 0.1845 0.052 Uiso 1 1 calc R . .
C53 C 0.2727(4) 0.6176(5) 0.2685(5) 0.0363(18) Uani 1 1 d . . .
H53A H 0.2955 0.6538 0.3243 0.054 Uiso 1 1 calc R . .
H53B H 0.3049 0.5788 0.2571 0.054 Uiso 1 1 calc R . .
H53C H 0.2130 0.5841 0.2614 0.054 Uiso 1 1 calc R . .
C54 C 0.2417(4) 0.6135(4) 0.1207(4) 0.0300(16) Uani 1 1 d . . .
H54A H 0.2449 0.6475 0.0816 0.045 Uiso 1 1 calc R . .
H54B H 0.1824 0.5802 0.1154 0.045 Uiso 1 1 calc R . .
H54C H 0.2741 0.5746 0.1104 0.045 Uiso 1 1 calc R . .
C55 C 0.5923(4) 0.7931(4) 0.3529(4) 0.0212(14) Uani 1 1 d . . .
H55A H 0.5742 0.7608 0.3890 0.025 Uiso 1 1 calc R . .
C56 C 0.7356(4) 0.8332(4) 0.4371(4) 0.0224(14) Uani 1 1 d . . .
H56A H 0.7133 0.7801 0.4534 0.027 Uiso 1 1 calc R . .
H56B H 0.7454 0.8830 0.4835 0.027 Uiso 1 1 calc R . .
C57 C 0.8188(3) 0.8370(4) 0.4103(4) 0.0193(14) Uani 1 1 d . . .
H57A H 0.8120 0.7807 0.3728 0.023 Uiso 1 1 calc R . .
C58 C 0.8952(3) 0.8613(4) 0.4828(4) 0.0204(14) Uani 1 1 d . . .
H58 H 0.8927 0.8573 0.5360 0.024 Uiso 1 1 calc R . .
C59 C 1.0465(4) 0.8896(4) 0.4903(4) 0.0212(14) Uani 1 1 d . . .
H59A H 1.0473 0.8695 0.5372 0.025 Uiso 1 1 calc R . .
C60 C 1.1266(4) 0.9153(4) 0.4649(4) 0.0200(14) Uani 1 1 d . . .
C61 C 1.1982(4) 0.9018(4) 0.5113(4) 0.0204(14) Uani 1 1 d . . .
H61A H 1.1919 0.8816 0.5575 0.024 Uiso 1 1 calc R . .
C62 C 1.2762(4) 0.9179(4) 0.4898(4) 0.0197(14) Uani 1 1 d . . .
C63 C 1.2829(4) 0.9505(4) 0.4204(4) 0.0203(14) Uani 1 1 d . . .
H63A H 1.3356 0.9620 0.4053 0.024 Uiso 1 1 calc R . .
C64 C 1.2158(4) 0.9668(4) 0.3727(4) 0.0199(14) Uani 1 1 d . . .
C65 C 1.1340(4) 0.9483(4) 0.3946(4) 0.0198(14) Uani 1 1 d . . .
C66 C 1.2290(4) 1.0042(4) 0.2991(4) 0.0233(14) Uani 1 1 d . . .
C67 C 1.2199(4) 1.0954(4) 0.3172(5) 0.0294(16) Uani 1 1 d . . .
H67A H 1.1641 1.0913 0.3280 0.044 Uiso 1 1 calc R . .
H67B H 1.2257 1.1181 0.2704 0.044 Uiso 1 1 calc R . .
H67C H 1.2642 1.1338 0.3645 0.044 Uiso 1 1 calc R . .
C68 C 1.1631(4) 0.9448(5) 0.2196(4) 0.0310(16) Uani 1 1 d . . .
H68A H 1.1056 0.9366 0.2273 0.047 Uiso 1 1 calc R . .
H68B H 1.1717 0.8893 0.2063 0.047 Uiso 1 1 calc R . .
H68C H 1.1708 0.9715 0.1754 0.047 Uiso 1 1 calc R . .
C69 C 1.3199(4) 1.0145(5) 0.2828(5) 0.0318(17) Uani 1 1 d . . .
H69A H 1.3632 1.0513 0.3314 0.048 Uiso 1 1 calc R . .
H69B H 1.3262 1.0404 0.2379 0.048 Uiso 1 1 calc R . .
H69C H 1.3266 0.9581 0.2688 0.048 Uiso 1 1 calc R . .
C70 C 1.3535(4) 0.9014(4) 0.5365(4) 0.0215(14) Uani 1 1 d . . .
C71 C 1.3842(4) 0.8401(4) 0.4764(5) 0.0300(16) Uani 1 1 d . . .
H71A H 1.3381 0.7854 0.4518 0.045 Uiso 1 1 calc R . .
H71B H 1.4331 0.8302 0.5058 0.045 Uiso 1 1 calc R . .
H71C H 1.4006 0.8667 0.4339 0.045 Uiso 1 1 calc R . .
C72 C 1.4276(4) 0.9898(4) 0.5764(5) 0.0284(16) Uani 1 1 d . . .
H72A H 1.4082 1.0277 0.6138 0.043 Uiso 1 1 calc R . .
H72B H 1.4440 1.0165 0.5341 0.043 Uiso 1 1 calc R . .
H72C H 1.4765 0.9800 0.6060 0.043 Uiso 1 1 calc R . .
C73 C 1.3321(4) 0.8594(5) 0.6050(5) 0.0299(16) Uani 1 1 d . . .
H73A H 1.2863 0.8043 0.5819 0.045 Uiso 1 1 calc R . .
H73B H 1.3140 0.8972 0.6439 0.045 Uiso 1 1 calc R . .
H73C H 1.3825 0.8503 0.6326 0.045 Uiso 1 1 calc R . .
C74 C 0.8706(4) 1.0072(4) 0.2356(4) 0.0238(15) Uani 1 1 d . . .
C75 C 0.8856(4) 1.0485(4) 0.1663(4) 0.0241(15) Uani 1 1 d . . .
C76 C 0.9694(4) 1.0777(5) 0.1542(5) 0.0332(17) Uani 1 1 d . . .
H76A H 1.0155 1.0730 0.1896 0.040 Uiso 1 1 calc R . .
C77 C 0.9833(5) 1.1136(5) 0.0897(5) 0.043(2) Uani 1 1 d . . .
H77A H 1.0387 1.1322 0.0810 0.051 Uiso 1 1 calc R . .
C78 C 0.9140(5) 1.1220(6) 0.0375(6) 0.047(2) Uani 1 1 d . . .
H78A H 0.9239 1.1475 -0.0051 0.056 Uiso 1 1 calc R . .
C79 C 0.8316(5) 1.0930(6) 0.0487(5) 0.045(2) Uani 1 1 d . . .
H79A H 0.7854 1.0974 0.0132 0.054 Uiso 1 1 calc R . .
C80 C 0.8180(4) 1.0565(4) 0.1146(5) 0.0300(16) Uani 1 1 d . . .
H80A H 0.7625 1.0377 0.1233 0.036 Uiso 1 1 calc R . .
O11 O 0.5535(4) 0.6452(4) 0.4670(4) 0.0558(17) Uani 1 1 d . . .
N5 N 0.4152(5) 0.5871(4) 0.4764(5) 0.0442(17) Uani 1 1 d . . .
C81 C 0.4910(6) 0.6500(5) 0.4922(6) 0.045(2) Uani 1 1 d . . .
H81A H 0.4964 0.7038 0.5265 0.054 Uiso 1 1 calc R . .
C82 C 0.3430(6) 0.6000(6) 0.5110(7) 0.060(3) Uani 1 1 d . . .
H82A H 0.3609 0.6582 0.5466 0.090 Uiso 1 1 calc R . .
H82B H 0.3261 0.5586 0.5419 0.090 Uiso 1 1 calc R . .
H82C H 0.2949 0.5916 0.4670 0.090 Uiso 1 1 calc R . .
C83 C 0.4008(6) 0.5025(6) 0.4203(6) 0.058(3) Uani 1 1 d . . .
H83A H 0.4525 0.5029 0.4017 0.088 Uiso 1 1 calc R . .
H83B H 0.3542 0.4909 0.3737 0.088 Uiso 1 1 calc R . .
H83C H 0.3863 0.4578 0.4483 0.088 Uiso 1 1 calc R . .
N6 N 0.8407(4) 0.8107(4) 0.1212(4) 0.0305(14) Uani 1 1 d . . .
O12 O 0.7437(3) 0.7641(4) 0.1955(4) 0.0501(15) Uani 1 1 d . . .
C84 C 0.8171(7) 0.7807(6) 0.1860(7) 0.035(2) Uani 0.699(9) 1 d PU B 1
H84A H 0.8588 0.7728 0.2240 0.041 Uiso 0.699(9) 1 calc PR B 1
C85 C 0.9319(6) 0.8297(7) 0.1186(8) 0.041(3) Uani 0.699(9) 1 d PU B 1
H85A H 0.9627 0.8185 0.1654 0.061 Uiso 0.699(9) 1 calc PR B 1
H85B H 0.9567 0.8899 0.1198 0.061 Uiso 0.699(9) 1 calc PR B 1
H85C H 0.9360 0.7931 0.0688 0.061 Uiso 0.699(9) 1 calc PR B 1
C86 C 0.7815(7) 0.8179(7) 0.0581(8) 0.044(3) Uani 0.699(9) 1 d PU B 1
H86A H 0.7247 0.7996 0.0681 0.066 Uiso 0.699(9) 1 calc PR B 1
H86B H 0.7821 0.7816 0.0065 0.066 Uiso 0.699(9) 1 calc PR B 1
H86C H 0.7970 0.8777 0.0561 0.066 Uiso 0.699(9) 1 calc PR B 1
C84' C 0.7593(15) 0.7982(15) 0.1319(17) 0.036(4) Uani 0.301(9) 1 d PU B 2
H84B H 0.7180 0.8119 0.0987 0.043 Uiso 0.301(9) 1 calc PR B 2
C85' C 0.8557(19) 0.8422(18) 0.0426(18) 0.049(6) Uani 0.301(9) 1 d PU B 2
H85D H 0.8021 0.8430 0.0124 0.073 Uiso 0.301(9) 1 calc PR B 2
H85E H 0.8764 0.8030 0.0082 0.073 Uiso 0.301(9) 1 calc PR B 2
H85F H 0.8976 0.9000 0.0590 0.073 Uiso 0.301(9) 1 calc PR B 2
C86' C 0.9081(16) 0.8023(18) 0.1769(19) 0.044(5) Uani 0.301(9) 1 d PU B 2
H86D H 0.8861 0.7823 0.2206 0.066 Uiso 0.301(9) 1 calc PR B 2
H86E H 0.9532 0.8579 0.1996 0.066 Uiso 0.301(9) 1 calc PR B 2
H86F H 0.9309 0.7608 0.1485 0.066 Uiso 0.301(9) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Cu4 O7 173.31(18) . . ?
O8 Cu4 N4 92.9(2) . . ?
O7 Cu4 N4 84.95(19) . . ?
O8 Cu4 O10 88.47(18) . . ?
O7 Cu4 O10 94.40(18) . . ?
N4 Cu4 O10 173.3(2) . . ?
O3 Cu2 O2 174.4(2) . . ?
O3 Cu2 N2 93.1(2) . . ?
O2 Cu2 N2 83.9(2) . . ?
O3 Cu2 O5 88.50(19) . . ?
O2 Cu2 O5 95.25(19) . . ?
N2 Cu2 O5 170.0(2) . . ?
O6 Cu3 N3 92.25(19) . . ?
O6 Cu3 O7 176.42(19) . . ?
N3 Cu3 O7 84.64(19) . . ?
O6 Cu3 O9 89.65(18) . . ?
N3 Cu3 O9 172.6(2) . . ?
O7 Cu3 O9 93.22(17) . . ?
O1 Cu1 O2 175.6(2) . . ?
O1 Cu1 N1 92.5(2) . . ?
O2 Cu1 N1 85.1(2) . . ?
O1 Cu1 O4 88.0(2) . . ?
O2 Cu1 O4 94.8(2) . . ?
N1 Cu1 O4 173.6(2) . . ?
C1 O1 Cu1 129.7(4) . . ?
C17 O2 Cu1 109.9(4) . . ?
C17 O2 Cu2 108.0(4) . . ?
Cu1 O2 Cu2 128.2(2) . . ?
C25 O3 Cu2 128.4(4) . . ?
C34 O4 Cu1 133.4(4) . . ?
C34 O5 Cu2 133.0(4) . . ?
C41 O6 Cu3 128.3(4) . . ?
C57 O7 Cu4 111.3(3) . . ?
C57 O7 Cu3 110.3(3) . . ?
Cu4 O7 Cu3 132.9(2) . . ?
C65 O8 Cu4 129.1(4) . . ?
C74 O9 Cu3 134.3(4) . . ?
C74 O10 Cu4 134.9(4) . . ?
C15 N1 C16 121.6(6) . . ?
C15 N1 Cu1 126.9(4) . . ?
C16 N1 Cu1 111.5(4) . . ?
C19 N2 C18 120.7(5) . . ?
C19 N2 Cu2 125.8(5) . . ?
C18 N2 Cu2 113.4(4) . . ?
C55 N3 C56 120.7(5) . . ?
C55 N3 Cu3 126.9(5) . . ?
C56 N3 Cu3 112.4(3) . . ?
C59 N4 C58 120.7(5) . . ?
C59 N4 Cu4 126.9(4) . . ?
C58 N4 Cu4 112.3(4) . . ?
O1 C1 C2 119.4(6) . . ?
O1 C1 C6 122.7(5) . . ?
C2 C1 C6 117.8(6) . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 C7 122.3(6) . . ?
C1 C2 C7 119.3(6) . . ?
C2 C3 C4 125.0(6) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 116.2(7) . . ?
C5 C4 C11 122.1(6) . . ?
C3 C4 C11 121.7(6) . . ?
C4 C5 C6 121.9(6) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C15 117.0(6) . . ?
C1 C6 C15 122.3(6) . . ?
C8 C7 C9 108.9(6) . . ?
C8 C7 C2 110.1(5) . . ?
C9 C7 C2 109.7(5) . . ?
C8 C7 C10 109.3(6) . . ?
C9 C7 C10 108.0(6) . . ?
C2 C7 C10 110.8(6) . . ?
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 . . ?
C12' C11 C14 63.1(12) . . ?
C12' C11 C13 124.7(14) . . ?
C14 C11 C13 114.4(10) . . ?
C12' C11 C4 116.9(10) . . ?
C14 C11 C4 109.7(8) . . ?
C13 C11 C4 115.0(9) . . ?
C12' C11 C13' 116.5(17) . . ?
C14 C11 C13' 135.9(13) . . ?
C13 C11 C13' 25.4(9) . . ?
C4 C11 C13' 108.2(12) . . ?
C12' C11 C12 42.2(11) . . ?
C14 C11 C12 105.1(10) . . ?
C13 C11 C12 103.7(11) . . ?
C4 C11 C12 108.1(8) . . ?
C13' C11 C12 83.5(13) . . ?
C12' C11 C14' 103.2(13) . . ?
C14 C11 C14' 42.7(9) . . ?
C13 C11 C14' 80.1(11) . . ?
C4 C11 C14' 105.1(8) . . ?
C13' C11 C14' 105.5(13) . . ?
C12 C11 C14' 140.7(10) . . ?
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 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13' H13D 109.5 . . ?
C11 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
N1 C15 C6 125.4(6) . . ?
N1 C15 H15A 117.3 . . ?
C6 C15 H15A 117.3 . . ?
N1 C16 C17 105.1(5) . . ?
N1 C16 H16A 110.7 . . ?
C17 C16 H16A 110.7 . . ?
N1 C16 H16B 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O2 C17 C18 107.1(5) . . ?
O2 C17 C16 107.4(5) . . ?
C18 C17 C16 114.3(5) . . ?
O2 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N2 C18 C17 105.2(5) . . ?
N2 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
N2 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N2 C19 C20 126.3(6) . . ?
N2 C19 H19A 116.9 . . ?
C20 C19 H19A 116.9 . . ?
C25 C20 C21 121.6(6) . . ?
C25 C20 C19 122.4(6) . . ?
C21 C20 C19 115.9(6) . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 116.8(6) . . ?
C21 C22 C26 123.5(6) . . ?
C23 C22 C26 119.7(6) . . ?
C24 C23 C22 124.2(7) . . ?
C24 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 C30 121.3(6) . . ?
C25 C24 C30 119.6(6) . . ?
O3 C25 C20 123.3(6) . . ?
O3 C25 C24 120.1(6) . . ?
C20 C25 C24 116.5(6) . . ?
C29 C26 C22 109.8(6) . . ?
C29 C26 C28 109.8(5) . . ?
C22 C26 C28 111.5(6) . . ?
C29 C26 C27 110.1(6) . . ?
C22 C26 C27 108.8(5) . . ?
C28 C26 C27 106.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 108.6(6) . . ?
C32 C30 C24 108.6(6) . . ?
C31 C30 C24 110.8(6) . . ?
C32 C30 C33 110.1(6) . . ?
C31 C30 C33 106.7(7) . . ?
C24 C30 C33 112.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 O5 127.5(6) . . ?
O4 C34 C35 116.6(6) . . ?
O5 C34 C35 115.9(6) . . ?
C36 C35 C40 119.7(6) . . ?
C36 C35 C34 120.4(6) . . ?
C40 C35 C34 119.9(6) . . ?
C35 C36 C37 119.6(7) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 120.0(8) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C35 120.4(7) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
O6 C41 C46 123.0(5) . . ?
O6 C41 C42 119.1(5) . . ?
C46 C41 C42 117.9(5) . . ?
C43 C42 C41 118.4(6) . . ?
C43 C42 C47 121.3(5) . . ?
C41 C42 C47 120.3(5) . . ?
C42 C43 C44 124.2(6) . . ?
C42 C43 H43A 117.9 . . ?
C44 C43 H43A 117.9 . . ?
C45 C44 C43 116.9(5) . . ?
C45 C44 C51 123.3(6) . . ?
C43 C44 C51 119.7(6) . . ?
C44 C45 C46 121.8(6) . . ?
C44 C45 H45A 119.1 . . ?
C46 C45 H45A 119.1 . . ?
C41 C46 C45 120.7(6) . . ?
C41 C46 C55 123.2(5) . . ?
C45 C46 C55 116.1(6) . . ?
C48 C47 C50 107.9(6) . . ?
C48 C47 C49 110.1(5) . . ?
C50 C47 C49 107.2(5) . . ?
C48 C47 C42 110.9(5) . . ?
C50 C47 C42 111.8(5) . . ?
C49 C47 C42 108.9(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 109.4(6) . . ?
C52 C51 C44 109.2(5) . . ?
C53 C51 C44 112.6(5) . . ?
C52 C51 C54 107.6(6) . . ?
C53 C51 C54 107.1(6) . . ?
C44 C51 C54 110.8(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C46 124.6(6) . . ?
N3 C55 H55A 117.7 . . ?
C46 C55 H55A 117.7 . . ?
N3 C56 C57 106.4(5) . . ?
N3 C56 H56A 110.4 . . ?
C57 C56 H56A 110.4 . . ?
N3 C56 H56B 110.4 . . ?
C57 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O7 C57 C56 107.4(5) . . ?
O7 C57 C58 107.4(5) . . ?
C56 C57 C58 112.2(5) . . ?
O7 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
N4 C58 C57 107.1(5) . . ?
N4 C58 H58 126.5 . . ?
C57 C58 H58 126.5 . . ?
N4 C59 C60 125.1(6) . . ?
N4 C59 H59A 117.4 . . ?
C60 C59 H59A 117.4 . . ?
C61 C60 C65 121.0(6) . . ?
C61 C60 C59 116.2(6) . . ?
C65 C60 C59 122.7(6) . . ?
C62 C61 C60 121.7(6) . . ?
C62 C61 H61A 119.1 . . ?
C60 C61 H61A 119.1 . . ?
C61 C62 C63 116.8(6) . . ?
C61 C62 C70 123.2(6) . . ?
C63 C62 C70 120.0(5) . . ?
C64 C63 C62 124.5(6) . . ?
C64 C63 H63A 117.7 . . ?
C62 C63 H63A 117.7 . . ?
C63 C64 C65 118.3(6) . . ?
C63 C64 C66 121.3(5) . . ?
C65 C64 C66 120.4(5) . . ?
O8 C65 C60 122.8(6) . . ?
O8 C65 C64 119.6(6) . . ?
C60 C65 C64 117.5(5) . . ?
C68 C66 C64 111.4(5) . . ?
C68 C66 C67 109.6(5) . . ?
C64 C66 C67 109.1(6) . . ?
C68 C66 C69 106.8(6) . . ?
C64 C66 C69 112.3(5) . . ?
C67 C66 C69 107.5(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C73 C70 C62 112.5(5) . . ?
C73 C70 C71 108.1(5) . . ?
C62 C70 C71 109.6(5) . . ?
C73 C70 C72 107.8(6) . . ?
C62 C70 C72 108.9(5) . . ?
C71 C70 C72 109.8(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O10 C74 O9 127.3(6) . . ?
O10 C74 C75 116.7(5) . . ?
O9 C74 C75 116.0(6) . . ?
C80 C75 C76 119.9(6) . . ?
C80 C75 C74 120.7(6) . . ?
C76 C75 C74 119.4(6) . . ?
C77 C76 C75 119.8(7) . . ?
C77 C76 H76A 120.1 . . ?
C75 C76 H76A 120.1 . . ?
C76 C77 C78 120.0(7) . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C79 C78 C77 120.6(7) . . ?
C79 C78 H78A 119.7 . . ?
C77 C78 H78A 119.7 . . ?
C78 C79 C80 119.1(7) . . ?
C78 C79 H79A 120.5 . . ?
C80 C79 H79A 120.5 . . ?
C75 C80 C79 120.7(6) . . ?
C75 C80 H80A 119.7 . . ?
C79 C80 H80A 119.7 . . ?
C81 N5 C83 119.4(7) . . ?
C81 N5 C82 122.7(7) . . ?
C83 N5 C82 117.9(7) . . ?
O11 C81 N5 127.2(8) . . ?
O11 C81 H81A 116.4 . . ?
N5 C81 H81A 116.4 . . ?
N5 C82 H82A 109.5 . . ?
N5 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N5 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N5 C83 H83A 109.5 . . ?
N5 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N5 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84' N6 C84 59.8(13) . . ?
C84' N6 C86 63.5(13) . . ?
C84 N6 C86 122.7(8) . . ?
C84' N6 C86' 124.4(18) . . ?
C84 N6 C86' 64.9(13) . . ?
C86 N6 C86' 171.7(15) . . ?
C84' N6 C85 174.1(13) . . ?
C84 N6 C85 116.6(8) . . ?
C86 N6 C85 120.7(8) . . ?
C86' N6 C85 51.7(13) . . ?
C84' N6 C85' 113.4(17) . . ?
C84 N6 C85' 172.9(13) . . ?
C86 N6 C85' 50.3(12) . . ?
C86' N6 C85' 122.1(17) . . ?
C85 N6 C85' 70.4(12) . . ?
C84 O12 C84' 63.7(12) . . ?
O12 C84 N6 122.6(10) . . ?
O12 C84 H84A 118.7 . . ?
N6 C84 H84A 118.7 . . ?
N6 C85 H85A 109.5 . . ?
N6 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N6 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N6 C86 H86A 109.5 . . ?
N6 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N6 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O12 C84' N6 114(2) . . ?
O12 C84' H84B 123.1 . . ?
N6 C84' H84B 123.1 . . ?
N6 C85' H85D 109.5 . . ?
N6 C85' H85E 109.5 . . ?
H85D C85' H85E 109.5 . . ?
N6 C85' H85F 109.5 . . ?
H85D C85' H85F 109.5 . . ?
H85E C85' H85F 109.5 . . ?
N6 C86' H86D 109.5 . . ?
N6 C86' H86E 109.5 . . ?
H86D C86' H86E 109.5 . . ?
N6 C86' H86F 109.5 . . ?
H86D C86' H86F 109.5 . . ?
H86E C86' H86F 109.5 . . ?
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
Cu4 O8 1.893(4) . ?
Cu4 O7 1.906(4) . ?
Cu4 N4 1.923(5) . ?
Cu4 O10 1.929(4) . ?
Cu2 O3 1.895(5) . ?
Cu2 O2 1.921(5) . ?
Cu2 N2 1.923(5) . ?
Cu2 O5 1.958(4) . ?
Cu3 O6 1.900(4) . ?
Cu3 N3 1.922(5) . ?
Cu3 O7 1.935(4) . ?
Cu3 O9 1.954(4) . ?
Cu1 O1 1.881(4) . ?
Cu1 O2 1.904(4) . ?
Cu1 N1 1.931(5) . ?
Cu1 O4 1.937(5) . ?
O1 C1 1.310(8) . ?
O2 C17 1.430(8) . ?
O3 C25 1.314(8) . ?
O4 C34 1.260(8) . ?
O5 C34 1.270(8) . ?
O6 C41 1.313(7) . ?
O7 C57 1.437(7) . ?
O8 C65 1.311(7) . ?
O9 C74 1.270(7) . ?
O10 C74 1.265(8) . ?
N1 C15 1.282(9) . ?
N1 C16 1.472(7) . ?
N2 C19 1.277(8) . ?
N2 C18 1.455(8) . ?
N3 C55 1.296(7) . ?
N3 C56 1.464(8) . ?
N4 C59 1.284(8) . ?
N4 C58 1.472(7) . ?
C1 C2 1.418(9) . ?
C1 C6 1.435(9) . ?
C2 C3 1.382(10) . ?
C2 C7 1.550(9) . ?
C3 C4 1.413(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(9) . ?
C4 C11 1.524(10) . ?
C5 C6 1.405(9) . ?
C5 H5A 0.9300 . ?
C6 C15 1.438(8) . ?
C7 C8 1.518(10) . ?
C7 C9 1.548(9) . ?
C7 C10 1.557(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12' 1.515(9) . ?
C11 C14 1.520(9) . ?
C11 C13 1.523(9) . ?
C11 C13' 1.527(9) . ?
C11 C12 1.572(9) . ?
C11 C14' 1.573(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 H15A 0.9300 . ?
C16 C17 1.518(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.512(8) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.444(9) . ?
C19 H19A 0.9300 . ?
C20 C25 1.410(9) . ?
C20 C21 1.418(9) . ?
C21 C22 1.349(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.417(9) . ?
C22 C26 1.532(9) . ?
C23 C24 1.376(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.440(10) . ?
C24 C30 1.553(9) . ?
C26 C29 1.526(10) . ?
C26 C28 1.548(9) . ?
C26 C27 1.552(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.527(10) . ?
C30 C31 1.528(10) . ?
C30 C33 1.553(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.512(8) . ?
C35 C36 1.381(10) . ?
C35 C40 1.382(9) . ?
C36 C37 1.389(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.348(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.400(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.371(10) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C46 1.419(9) . ?
C41 C42 1.428(8) . ?
C42 C43 1.396(8) . ?
C42 C47 1.550(9) . ?
C43 C44 1.407(9) . ?
C43 H43A 0.9300 . ?
C44 C45 1.370(9) . ?
C44 C51 1.536(8) . ?
C45 C46 1.420(8) . ?
C45 H45A 0.9300 . ?
C46 C55 1.433(9) . ?
C47 C48 1.529(10) . ?
C47 C50 1.530(9) . ?
C47 C49 1.550(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.526(9) . ?
C51 C53 1.529(10) . ?
C51 C54 1.549(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9300 . ?
C56 C57 1.515(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.515(8) . ?
C57 H57A 0.9800 . ?
C58 H58 0.9300 . ?
C59 C60 1.441(8) . ?
C59 H59A 0.9300 . ?
C60 C61 1.420(8) . ?
C60 C65 1.429(9) . ?
C61 C62 1.372(8) . ?
C61 H61A 0.9300 . ?
C62 C63 1.410(9) . ?
C62 C70 1.527(8) . ?
C63 C64 1.399(8) . ?
C63 H63A 0.9300 . ?
C64 C65 1.432(8) . ?
C64 C66 1.534(9) . ?
C66 C68 1.532(9) . ?
C66 C67 1.538(9) . ?
C66 C69 1.547(8) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C73 1.522(9) . ?
C70 C71 1.543(9) . ?
C70 C72 1.549(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.506(9) . ?
C75 C80 1.370(9) . ?
C75 C76 1.401(9) . ?
C76 C77 1.378(10) . ?
C76 H76A 0.9300 . ?
C77 C78 1.398(11) . ?
C77 H77A 0.9300 . ?
C78 C79 1.373(11) . ?
C78 H78A 0.9300 . ?
C79 C80 1.406(10) . ?
C79 H79A 0.9300 . ?
C80 H80A 0.9300 . ?
O11 C81 1.203(10) . ?
N5 C81 1.328(10) . ?
N5 C83 1.454(10) . ?
N5 C82 1.467(10) . ?
C81 H81A 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
N6 C84' 1.36(2) . ?
N6 C84 1.372(13) . ?
N6 C86 1.389(12) . ?
N6 C86' 1.41(3) . ?
N6 C85 1.465(11) . ?
N6 C85' 1.57(3) . ?
O12 C84 1.214(12) . ?
O12 C84' 1.35(3) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C84' H84B 0.9300 . ?
C85' H85D 0.9600 . ?
C85' H85E 0.9600 . ?
C85' H85F 0.9600 . ?
C86' H86D 0.9600 . ?
C86' H86E 0.9600 . ?
C86' H86F 0.9600 . ?
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
O2 Cu1 O1 C1 49(3) . . . . ?
N1 Cu1 O1 C1 -7.5(5) . . . . ?
O4 Cu1 O1 C1 178.8(5) . . . . ?
O1 Cu1 O2 C17 -36(3) . . . . ?
N1 Cu1 O2 C17 21.1(4) . . . . ?
O4 Cu1 O2 C17 -165.3(4) . . . . ?
O1 Cu1 O2 Cu2 99(3) . . . . ?
N1 Cu1 O2 Cu2 155.8(3) . . . . ?
O4 Cu1 O2 Cu2 -30.6(3) . . . . ?
O3 Cu2 O2 C17 30.7(19) . . . . ?
N2 Cu2 O2 C17 -27.7(4) . . . . ?
O5 Cu2 O2 C17 162.3(3) . . . . ?
O3 Cu2 O2 Cu1 -104.7(17) . . . . ?
N2 Cu2 O2 Cu1 -163.1(3) . . . . ?
O5 Cu2 O2 Cu1 26.9(3) . . . . ?
O2 Cu2 O3 C25 -66.6(19) . . . . ?
N2 Cu2 O3 C25 -8.6(6) . . . . ?
O5 Cu2 O3 C25 161.6(6) . . . . ?
O1 Cu1 O4 C34 -152.4(6) . . . . ?
O2 Cu1 O4 C34 24.2(6) . . . . ?
N1 Cu1 O4 C34 113.5(18) . . . . ?
O3 Cu2 O5 C34 163.4(6) . . . . ?
O2 Cu2 O5 C34 -12.4(6) . . . . ?
N2 Cu2 O5 C34 -97.0(14) . . . . ?
N3 Cu3 O6 C41 -14.7(6) . . . . ?
O7 Cu3 O6 C41 -44(3) . . . . ?
O9 Cu3 O6 C41 172.4(6) . . . . ?
O8 Cu4 O7 C57 50.5(18) . . . . ?
N4 Cu4 O7 C57 -21.0(4) . . . . ?
O10 Cu4 O7 C57 165.7(4) . . . . ?
O8 Cu4 O7 Cu3 -99.8(16) . . . . ?
N4 Cu4 O7 Cu3 -171.3(3) . . . . ?
O10 Cu4 O7 Cu3 15.3(3) . . . . ?
O6 Cu3 O7 C57 49(3) . . . . ?
N3 Cu3 O7 C57 19.4(4) . . . . ?
O9 Cu3 O7 C57 -167.7(4) . . . . ?
O6 Cu3 O7 Cu4 -160(3) . . . . ?
N3 Cu3 O7 Cu4 170.0(3) . . . . ?
O9 Cu3 O7 Cu4 -17.1(3) . . . . ?
O7 Cu4 O8 C65 -71.3(18) . . . . ?
N4 Cu4 O8 C65 -0.2(5) . . . . ?
O10 Cu4 O8 C65 173.3(5) . . . . ?
O6 Cu3 O9 C74 -166.5(7) . . . . ?
N3 Cu3 O9 C74 88.7(16) . . . . ?
O7 Cu3 O9 C74 15.7(7) . . . . ?
O8 Cu4 O10 C74 164.0(7) . . . . ?
O7 Cu4 O10 C74 -9.9(7) . . . . ?
N4 Cu4 O10 C74 -94.1(17) . . . . ?
O1 Cu1 N1 C15 7.1(6) . . . . ?
O2 Cu1 N1 C15 -169.2(6) . . . . ?
O4 Cu1 N1 C15 101.0(19) . . . . ?
O1 Cu1 N1 C16 -176.5(4) . . . . ?
O2 Cu1 N1 C16 7.3(4) . . . . ?
O4 Cu1 N1 C16 -82.6(19) . . . . ?
O3 Cu2 N2 C19 7.9(6) . . . . ?
O2 Cu2 N2 C19 -176.9(6) . . . . ?
O5 Cu2 N2 C19 -91.4(13) . . . . ?
O3 Cu2 N2 C18 -175.0(4) . . . . ?
O2 Cu2 N2 C18 0.2(4) . . . . ?
O5 Cu2 N2 C18 85.8(14) . . . . ?
O6 Cu3 N3 C55 11.5(6) . . . . ?
O7 Cu3 N3 C55 -170.3(6) . . . . ?
O9 Cu3 N3 C55 116.2(14) . . . . ?
O6 Cu3 N3 C56 -170.6(4) . . . . ?
O7 Cu3 N3 C56 7.7(4) . . . . ?
O9 Cu3 N3 C56 -65.8(16) . . . . ?
O8 Cu4 N4 C59 5.7(6) . . . . ?
O7 Cu4 N4 C59 179.3(6) . . . . ?
O10 Cu4 N4 C59 -95.9(17) . . . . ?
O8 Cu4 N4 C58 -178.3(4) . . . . ?
O7 Cu4 N4 C58 -4.6(4) . . . . ?
O10 Cu4 N4 C58 80.1(16) . . . . ?
Cu1 O1 C1 C2 -175.1(4) . . . . ?
Cu1 O1 C1 C6 4.6(9) . . . . ?
O1 C1 C2 C3 178.3(6) . . . . ?
C6 C1 C2 C3 -1.4(9) . . . . ?
O1 C1 C2 C7 0.0(9) . . . . ?
C6 C1 C2 C7 -179.8(5) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C7 C2 C3 C4 177.6(6) . . . . ?
C2 C3 C4 C5 2.4(10) . . . . ?
C2 C3 C4 C11 -179.9(6) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C11 C4 C5 C6 -179.6(6) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
C4 C5 C6 C15 -179.5(6) . . . . ?
O1 C1 C6 C5 -177.8(6) . . . . ?
C2 C1 C6 C5 1.9(9) . . . . ?
O1 C1 C6 C15 1.5(9) . . . . ?
C2 C1 C6 C15 -178.8(6) . . . . ?
C3 C2 C7 C8 -118.1(7) . . . . ?
C1 C2 C7 C8 60.1(8) . . . . ?
C3 C2 C7 C9 122.1(7) . . . . ?
C1 C2 C7 C9 -59.7(8) . . . . ?
C3 C2 C7 C10 3.0(9) . . . . ?
C1 C2 C7 C10 -178.8(6) . . . . ?
C5 C4 C11 C12' 179.3(13) . . . . ?
C3 C4 C11 C12' 1.7(15) . . . . ?
C5 C4 C11 C14 110.2(9) . . . . ?
C3 C4 C11 C14 -67.4(10) . . . . ?
C5 C4 C11 C13 -20.4(12) . . . . ?
C3 C4 C11 C13 162.0(9) . . . . ?
C5 C4 C11 C13' -46.8(13) . . . . ?
C3 C4 C11 C13' 135.6(12) . . . . ?
C5 C4 C11 C12 -135.7(9) . . . . ?
C3 C4 C11 C12 46.7(10) . . . . ?
C5 C4 C11 C14' 65.6(11) . . . . ?
C3 C4 C11 C14' -112.0(10) . . . . ?
C16 N1 C15 C6 179.8(6) . . . . ?
Cu1 N1 C15 C6 -4.1(10) . . . . ?
C5 C6 C15 N1 177.7(6) . . . . ?
C1 C6 C15 N1 -1.6(10) . . . . ?
C15 N1 C16 C17 145.0(6) . . . . ?
Cu1 N1 C16 C17 -31.6(6) . . . . ?
Cu1 O2 C17 C18 -167.2(4) . . . . ?
Cu2 O2 C17 C18 48.7(5) . . . . ?
Cu1 O2 C17 C16 -44.0(5) . . . . ?
Cu2 O2 C17 C16 172.0(4) . . . . ?
N1 C16 C17 O2 48.3(6) . . . . ?
N1 C16 C17 C18 167.0(5) . . . . ?
C19 N2 C18 C17 -157.3(6) . . . . ?
Cu2 N2 C18 C17 25.4(6) . . . . ?
O2 C17 C18 N2 -47.4(6) . . . . ?
C16 C17 C18 N2 -166.2(5) . . . . ?
C18 N2 C19 C20 178.6(6) . . . . ?
Cu2 N2 C19 C20 -4.5(9) . . . . ?
N2 C19 C20 C25 -1.5(10) . . . . ?
N2 C19 C20 C21 179.7(6) . . . . ?
C25 C20 C21 C22 -1.3(10) . . . . ?
C19 C20 C21 C22 177.4(6) . . . . ?
C20 C21 C22 C23 1.1(10) . . . . ?
C20 C21 C22 C26 -177.0(6) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C26 C22 C23 C24 177.9(6) . . . . ?
C22 C23 C24 C25 -0.5(11) . . . . ?
C22 C23 C24 C30 -176.6(6) . . . . ?
Cu2 O3 C25 C20 5.7(9) . . . . ?
Cu2 O3 C25 C24 -175.3(4) . . . . ?
C21 C20 C25 O3 179.7(6) . . . . ?
C19 C20 C25 O3 1.0(10) . . . . ?
C21 C20 C25 C24 0.6(9) . . . . ?
C19 C20 C25 C24 -178.1(6) . . . . ?
C23 C24 C25 O3 -178.9(6) . . . . ?
C30 C24 C25 O3 -2.7(9) . . . . ?
C23 C24 C25 C20 0.2(9) . . . . ?
C30 C24 C25 C20 176.4(6) . . . . ?
C21 C22 C26 C29 -120.5(7) . . . . ?
C23 C22 C26 C29 61.5(8) . . . . ?
C21 C22 C26 C28 1.4(9) . . . . ?
C23 C22 C26 C28 -176.5(6) . . . . ?
C21 C22 C26 C27 118.9(7) . . . . ?
C23 C22 C26 C27 -59.0(8) . . . . ?
C23 C24 C30 C32 108.9(8) . . . . ?
C25 C24 C30 C32 -67.2(8) . . . . ?
C23 C24 C30 C31 -10.3(10) . . . . ?
C25 C24 C30 C31 173.6(6) . . . . ?
C23 C24 C30 C33 -129.3(7) . . . . ?
C25 C24 C30 C33 54.6(9) . . . . ?
Cu1 O4 C34 O5 -15.9(10) . . . . ?
Cu1 O4 C34 C35 164.5(4) . . . . ?
Cu2 O5 C34 O4 8.1(10) . . . . ?
Cu2 O5 C34 C35 -172.3(4) . . . . ?
O4 C34 C35 C36 -178.7(6) . . . . ?
O5 C34 C35 C36 1.6(9) . . . . ?
O4 C34 C35 C40 -0.3(9) . . . . ?
O5 C34 C35 C40 -179.9(6) . . . . ?
C40 C35 C36 C37 -0.9(11) . . . . ?
C34 C35 C36 C37 177.6(7) . . . . ?
C35 C36 C37 C38 1.9(14) . . . . ?
C36 C37 C38 C39 -2.5(16) . . . . ?
C37 C38 C39 C40 2.1(15) . . . . ?
C38 C39 C40 C35 -1.2(12) . . . . ?
C36 C35 C40 C39 0.6(11) . . . . ?
C34 C35 C40 C39 -177.9(7) . . . . ?
Cu3 O6 C41 C46 10.7(9) . . . . ?
Cu3 O6 C41 C42 -170.3(4) . . . . ?
O6 C41 C42 C43 178.1(6) . . . . ?
C46 C41 C42 C43 -2.9(9) . . . . ?
O6 C41 C42 C47 -3.2(9) . . . . ?
C46 C41 C42 C47 175.8(6) . . . . ?
C41 C42 C43 C44 1.1(10) . . . . ?
C47 C42 C43 C44 -177.5(6) . . . . ?
C42 C43 C44 C45 1.8(10) . . . . ?
C42 C43 C44 C51 178.6(6) . . . . ?
C43 C44 C45 C46 -2.9(9) . . . . ?
C51 C44 C45 C46 -179.6(6) . . . . ?
O6 C41 C46 C45 -179.2(6) . . . . ?
C42 C41 C46 C45 1.9(9) . . . . ?
O6 C41 C46 C55 1.6(10) . . . . ?
C42 C41 C46 C55 -177.4(6) . . . . ?
C44 C45 C46 C41 1.1(10) . . . . ?
C44 C45 C46 C55 -179.6(6) . . . . ?
C43 C42 C47 C48 -121.3(7) . . . . ?
C41 C42 C47 C48 60.1(8) . . . . ?
C43 C42 C47 C50 -0.9(9) . . . . ?
C41 C42 C47 C50 -179.5(6) . . . . ?
C43 C42 C47 C49 117.4(7) . . . . ?
C41 C42 C47 C49 -61.3(8) . . . . ?
C45 C44 C51 C52 115.0(7) . . . . ?
C43 C44 C51 C52 -61.7(8) . . . . ?
C45 C44 C51 C53 -6.8(9) . . . . ?
C43 C44 C51 C53 176.5(6) . . . . ?
C45 C44 C51 C54 -126.7(7) . . . . ?
C43 C44 C51 C54 56.7(8) . . . . ?
C56 N3 C55 C46 177.8(6) . . . . ?
Cu3 N3 C55 C46 -4.4(9) . . . . ?
C41 C46 C55 N3 -4.7(10) . . . . ?
C45 C46 C55 N3 176.0(6) . . . . ?
C55 N3 C56 C57 146.9(6) . . . . ?
Cu3 N3 C56 C57 -31.2(6) . . . . ?
Cu4 O7 C57 C56 161.6(4) . . . . ?
Cu3 O7 C57 C56 -41.1(6) . . . . ?
Cu4 O7 C57 C58 40.7(6) . . . . ?
Cu3 O7 C57 C58 -162.0(4) . . . . ?
N3 C56 C57 O7 46.2(6) . . . . ?
N3 C56 C57 C58 163.9(5) . . . . ?
C59 N4 C58 C57 -156.4(6) . . . . ?
Cu4 N4 C58 C57 27.2(6) . . . . ?
O7 C57 C58 N4 -43.0(6) . . . . ?
C56 C57 C58 N4 -160.8(5) . . . . ?
C58 N4 C59 C60 177.7(6) . . . . ?
Cu4 N4 C59 C60 -6.6(9) . . . . ?
N4 C59 C60 C61 -176.0(6) . . . . ?
N4 C59 C60 C65 0.8(10) . . . . ?
C65 C60 C61 C62 -1.5(9) . . . . ?
C59 C60 C61 C62 175.4(6) . . . . ?
C60 C61 C62 C63 1.5(9) . . . . ?
C60 C61 C62 C70 -178.0(6) . . . . ?
C61 C62 C63 C64 -0.4(9) . . . . ?
C70 C62 C63 C64 179.2(6) . . . . ?
C62 C63 C64 C65 -0.9(9) . . . . ?
C62 C63 C64 C66 178.8(6) . . . . ?
Cu4 O8 C65 C60 -4.5(9) . . . . ?
Cu4 O8 C65 C64 177.0(4) . . . . ?
C61 C60 C65 O8 -178.4(6) . . . . ?
C59 C60 C65 O8 5.0(10) . . . . ?
C61 C60 C65 C64 0.2(9) . . . . ?
C59 C60 C65 C64 -176.4(6) . . . . ?
C63 C64 C65 O8 179.5(6) . . . . ?
C66 C64 C65 O8 -0.1(9) . . . . ?
C63 C64 C65 C60 0.9(9) . . . . ?
C66 C64 C65 C60 -178.7(5) . . . . ?
C63 C64 C66 C68 123.5(6) . . . . ?
C65 C64 C66 C68 -56.8(8) . . . . ?
C63 C64 C66 C67 -115.3(6) . . . . ?
C65 C64 C66 C67 64.3(7) . . . . ?
C63 C64 C66 C69 3.7(8) . . . . ?
C65 C64 C66 C69 -176.6(6) . . . . ?
C61 C62 C70 C73 4.1(9) . . . . ?
C63 C62 C70 C73 -175.4(6) . . . . ?
C61 C62 C70 C71 124.5(7) . . . . ?
C63 C62 C70 C71 -55.0(7) . . . . ?
C61 C62 C70 C72 -115.4(7) . . . . ?
C63 C62 C70 C72 65.1(8) . . . . ?
Cu4 O10 C74 O9 11.0(12) . . . . ?
Cu4 O10 C74 C75 -167.4(5) . . . . ?
Cu3 O9 C74 O10 -15.0(12) . . . . ?
Cu3 O9 C74 C75 163.4(5) . . . . ?
O10 C74 C75 C80 179.9(7) . . . . ?
O9 C74 C75 C80 1.3(10) . . . . ?
O10 C74 C75 C76 0.8(10) . . . . ?
O9 C74 C75 C76 -177.8(6) . . . . ?
C80 C75 C76 C77 -0.7(11) . . . . ?
C74 C75 C76 C77 178.4(7) . . . . ?
C75 C76 C77 C78 1.1(13) . . . . ?
C76 C77 C78 C79 -1.5(14) . . . . ?
C77 C78 C79 C80 1.5(14) . . . . ?
C76 C75 C80 C79 0.7(11) . . . . ?
C74 C75 C80 C79 -178.4(7) . . . . ?
C78 C79 C80 C75 -1.1(13) . . . . ?
C83 N5 C81 O11 -2.8(14) . . . . ?
C82 N5 C81 O11 179.6(9) . . . . ?
C84' O12 C84 N6 -3.9(13) . . . . ?
C84' N6 C84 O12 4.1(13) . . . . ?
C86 N6 C84 O12 -5.1(14) . . . . ?
C86' N6 C84 O12 178.7(16) . . . . ?
C85 N6 C84 O12 178.8(9) . . . . ?
C85' N6 C84 O12 -10(10) . . . . ?
C84 O12 C84' N6 3.7(12) . . . . ?
C84 N6 C84' O12 -3.4(11) . . . . ?
C86 N6 C84' O12 168(2) . . . . ?
C86' N6 C84' O12 -9(3) . . . . ?
C85 N6 C84' O12 -57(13) . . . . ?
C85' N6 C84' O12 174.7(16) . . . . ?
