#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/43/2204385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204385
loop_
_publ_author_name
'Gao, Shan'
'Liu, Ji-Wei'
'Huo, Li-Hua'
'Zhao, Hui'
'Ng, Seik Weng'
_publ_section_title
;catena-Poly[[[aquadipyridinecopper(II)]-μ-1,3-phenylenedioxydiacetato-κ²O:O']
 dihydrate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1475
_journal_page_last               m1477
_journal_paper_doi               10.1107/S1600536804023037
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C10 H8 O6)2 (C5 H5 N)4 (H2 O)2], 4H2 O'
_chemical_formula_moiety         '4C5 H5 N, 2C10 H8 O6, 2H2 O, 2Cu, 4H2 O'
_chemical_formula_sum            'C40 H48 Cu2 N4 O18'
_chemical_formula_weight         999.90
_chemical_name_systematic
;catena-poly[[[aquabis(pyridine-\kN)copper(II)]-μ-1,3-phenylenedioxydiacetato-
κ²-O:O']
 dihydrate]--catena-poly[[[bis(pyridine-\kN)copper(II)]-
μ-1,3-phenylenedioxydiacetato-κ²-O:O']
 trihydrate] (1.5/0.5)
;
_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                104.40(2)
_cell_angle_beta                 100.20(2)
_cell_angle_gamma                92.47(2)
_cell_formula_units_Z            2
_cell_length_a                   9.046(2)
_cell_length_b                   14.626(3)
_cell_length_c                   17.588(4)
_cell_measurement_reflns_used    20300
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     2209.0(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure  (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21663
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.066P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                6123
_reflns_number_total             10073
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2209.1(8)
_cod_database_code               2204385
_cod_database_fobs_code          2204385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.0359(3) 1.03097(15) 0.02012(13) 0.0257(6) Uani d PD 0.2944(14) Cu
Cu1' 0.0000 1.0000 0.0000 0.0257(6) Uani d SP 0.41 Cu
Cu2 0.73956(4) 0.76487(3) 0.50556(2) 0.03527(12) Uani d D 1 Cu
Cu3 1.5346(9) 0.5295(5) 1.0166(5) 0.0318(13) Uani d PD 0.2496(13) Cu
Cu3' 1.5000 0.5000 1.0000 0.0318(13) Uani d SP 0.50 Cu
O1 -0.0216(3) 0.9895(2) 0.10598(17) 0.0752(10) Uani d . 1 O
O2 -0.1104(4) 0.8376(3) 0.06199(17) 0.0923(12) Uani d . 1 O
O3 -0.1204(3) 0.8296(2) 0.21538(16) 0.0597(7) Uani d . 1 O
O4 0.4061(2) 0.79625(18) 0.23361(13) 0.0476(6) Uani d . 1 O
O5 0.6880(2) 0.75538(17) 0.38923(12) 0.0428(6) Uani d . 1 O
O6 0.5102(3) 0.85690(19) 0.39188(14) 0.0614(7) Uani d . 1 O
O7 0.8020(2) 0.75248(16) 0.61678(12) 0.0398(5) Uani d . 1 O
O8 0.9409(3) 0.63632(17) 0.57204(14) 0.0539(7) Uani d . 1 O
O9 1.0598(2) 0.63179(17) 0.72620(15) 0.0502(6) Uani d . 1 O
O10 1.5950(3) 0.64209(19) 0.76289(15) 0.0542(7) Uani d . 1 O
O11 1.5282(3) 0.5023(2) 0.89303(16) 0.0740(10) Uani d . 1 O
O12 1.5998(4) 0.6575(3) 0.91951(16) 0.0831(10) Uani d . 1 O
O1w 0.1700(4) 1.1870(2) 0.1035(2) 0.0839(10) Uani d D 1 O
H1w1 0.246(3) 1.158(3) 0.112(3) 0.126 Uiso d D 1 H
H1w2 0.163(6) 1.201(3) 0.0591(15) 0.126 Uiso d D 1 H
O2w 0.6276(3) 0.8977(2) 0.54763(16) 0.0600(7) Uani d D 1 O
H2w1 0.597(4) 0.921(3) 0.5907(11) 0.090 Uiso d D 1 H
H2w2 0.564(4) 0.905(3) 0.5081(11) 0.090 Uiso d D 1 H
O3w 1.6454(4) 0.6794(2) 1.0805(2) 0.0809(9) Uani d D 1 O
H3w1 1.647(5) 0.704(3) 1.0413(17) 0.121 Uiso d D 1 H
H3w2 1.736(2) 0.678(3) 1.104(3) 0.121 Uiso d D 1 H
O4w 0.5383(4) 0.9892(2) 0.6857(2) 0.0755(9) Uani d D 1 O
H4w1 0.615(4) 0.978(3) 0.717(2) 0.113 Uiso d D 1 H
H4w2 0.555(5) 1.0450(17) 0.680(3) 0.113 Uiso d D 1 H
O5w 0.8019(4) 0.9138(2) 0.74496(17) 0.0708(8) Uani d D 1 O
H5w1 0.847(5) 0.908(3) 0.7904(11) 0.106 Uiso d D 1 H
H5w2 0.820(5) 0.867(2) 0.7088(16) 0.106 Uiso d D 1 H
O6w 0.8937(4) 0.5522(3) 0.40163(19) 0.0830(9) Uani d D 1 O
H6w1 0.922(6) 0.582(3) 0.4511(11) 0.125 Uiso d D 1 H
H6w2 0.918(6) 0.4954(14) 0.396(3) 0.125 Uiso d D 1 H
N1 0.1965(4) 0.9413(3) 0.0096(2) 0.0712(11) Uani d . 1 N
N2 0.9379(3) 0.8374(2) 0.51565(15) 0.0408(6) Uani d . 1 N
N3 0.5557(3) 0.6756(2) 0.49020(15) 0.0383(6) Uani d . 1 N
N4 1.7005(4) 0.4472(2) 1.01872(18) 0.0573(9) Uani d . 1 N
C1 0.2237(5) 0.8724(4) -0.0501(3) 0.0780(14) Uani d . 1 C
H1 0.1487 0.8505 -0.0956 0.094 Uiso calc R 1 H
C2 0.3586(6) 0.8324(4) -0.0472(3) 0.0849(16) Uani d . 1 C
H2 0.3747 0.7847 -0.0903 0.102 Uiso calc R 1 H
C3 0.4671(6) 0.8629(4) 0.0187(3) 0.0865(16) Uani d . 1 C
H3 0.5600 0.8377 0.0215 0.104 Uiso calc R 1 H
C4 0.4384(6) 0.9315(4) 0.0814(3) 0.102(2) Uani d . 1 C
H4 0.5102 0.9526 0.1284 0.123 Uiso calc R 1 H
C5 0.3018(6) 0.9685(4) 0.0738(3) 0.0921(18) Uani d . 1 C
H5 0.2830 1.0155 0.1166 0.111 Uiso calc R 1 H
C6 -0.0751(4) 0.9122(3) 0.1137(2) 0.0513(10) Uani d . 1 C
C7 -0.1009(4) 0.9181(3) 0.19792(19) 0.0447(8) Uani d . 1 C
H7a -0.0155 0.9554 0.2360 0.054 Uiso calc R 1 H
H7b -0.1896 0.9515 0.2056 0.054 Uiso calc R 1 H
C8 0.0073(3) 0.7831(3) 0.23268(19) 0.0424(8) Uani d . 1 C
C9 -0.0168(4) 0.7035(3) 0.2594(2) 0.0504(9) Uani d . 1 C
H9 -0.1132 0.6828 0.2631 0.061 Uiso calc R 1 H
C10 0.1055(4) 0.6554(3) 0.2804(2) 0.0541(9) Uani d . 1 C
H10 0.0905 0.6023 0.2991 0.065 Uiso calc R 1 H
C11 0.2500(4) 0.6842(3) 0.2743(2) 0.0489(9) Uani d . 1 C
H11 0.3313 0.6514 0.2892 0.059 Uiso calc R 1 H
C12 0.2704(3) 0.7620(2) 0.24592(18) 0.0389(7) Uani d . 1 C
C13 0.1492(4) 0.8127(3) 0.22524(18) 0.0419(8) Uani d . 1 C
H13 0.1642 0.8660 0.2066 0.050 Uiso calc R 1 H
C14 0.5403(3) 0.7599(3) 0.26649(18) 0.0457(9) Uani d . 1 C
H14a 0.6234 0.7790 0.2441 0.055 Uiso calc R 1 H
H14b 0.5263 0.6912 0.2511 0.055 Uiso calc R 1 H
C15 0.5805(3) 0.7944(2) 0.35696(19) 0.0395(7) Uani d . 1 C
C16 1.0282(4) 0.8067(3) 0.4643(2) 0.0508(9) Uani d . 1 C
H16 0.9964 0.7520 0.4231 0.061 Uiso calc R 1 H
C17 1.1674(4) 0.8533(3) 0.4701(3) 0.0619(11) Uani d . 1 C
H17 1.2282 0.8300 0.4335 0.074 Uiso calc R 1 H
C18 1.2147(4) 0.9336(3) 0.5299(3) 0.0619(11) Uani d . 1 C
H18 1.3080 0.9661 0.5347 0.074 Uiso calc R 1 H
C19 1.1223(4) 0.9657(3) 0.5829(2) 0.0581(10) Uani d . 1 C
H19 1.1522 1.0204 0.6244 0.070 Uiso calc R 1 H
C20 0.9850(4) 0.9161(3) 0.5741(2) 0.0483(9) Uani d . 1 C
H20 0.9227 0.9383 0.6101 0.058 Uiso calc R 1 H
C21 0.4518(4) 0.6984(3) 0.5353(2) 0.0493(9) Uani d . 1 C
H21 0.4698 0.7542 0.5762 0.059 Uiso calc R 1 H
C22 0.3199(4) 0.6429(3) 0.5237(2) 0.0586(10) Uani d . 1 C
H22 0.2487 0.6617 0.5553 0.070 Uiso calc R 1 H
C23 0.2938(4) 0.5599(3) 0.4654(2) 0.0594(10) Uani d . 1 C
H23 0.2049 0.5211 0.4564 0.071 Uiso calc R 1 H
C24 0.4020(4) 0.5349(3) 0.4202(2) 0.0518(9) Uani d . 1 C
H24 0.3878 0.4780 0.3806 0.062 Uiso calc R 1 H
C25 0.5306(4) 0.5938(2) 0.43369(19) 0.0431(8) Uani d . 1 C
H25 0.6027 0.5763 0.4025 0.052 Uiso calc R 1 H
C26 0.8897(3) 0.6877(2) 0.62555(18) 0.0370(7) Uani d . 1 C
C27 0.9246(3) 0.6759(3) 0.70985(19) 0.0461(9) Uani d . 1 C
H27a 0.9335 0.7378 0.7475 0.055 Uiso calc R 1 H
H27b 0.8411 0.6382 0.7182 0.055 Uiso calc R 1 H
C28 1.1927(3) 0.6844(2) 0.73252(18) 0.0389(7) Uani d . 1 C
C29 1.2032(4) 0.7764(2) 0.7240(2) 0.0479(9) Uani d . 1 C
H29 1.1172 0.8078 0.7149 0.057 Uiso calc R 1 H
C30 1.3440(4) 0.8198(3) 0.7295(2) 0.0527(9) Uani d . 1 C
H30 1.3526 0.8811 0.7236 0.063 Uiso calc R 1 H
C31 1.4727(4) 0.7746(3) 0.7436(2) 0.0508(9) Uani d . 1 C
H31 1.5670 0.8054 0.7476 0.061 Uiso calc R 1 H
C32 1.4606(3) 0.6829(3) 0.75173(18) 0.0406(8) Uani d . 1 C
C33 1.3215(4) 0.6377(2) 0.74692(18) 0.0399(8) Uani d . 1 C
H33 1.3136 0.5765 0.7532 0.048 Uiso calc R 1 H
C34 1.5926(4) 0.5583(3) 0.79006(19) 0.0468(9) Uani d . 1 C
H34a 1.6866 0.5298 0.7853 0.056 Uiso calc R 1 H
H34b 1.5113 0.5133 0.7558 0.056 Uiso calc R 1 H
C35 1.5717(4) 0.5760(3) 0.8760(2) 0.0510(10) Uani d . 1 C
C36 1.7369(5) 0.3768(3) 0.9637(2) 0.0700(13) Uani d . 1 C
H36 1.6669 0.3501 0.9169 0.084 Uiso calc R 1 H
C37 1.8770(5) 0.3421(4) 0.9741(3) 0.0813(15) Uani d . 1 C
H37 1.9002 0.2928 0.9345 0.098 Uiso calc R 1 H
C38 1.9794(5) 0.3793(4) 1.0413(3) 0.0848(16) Uani d . 1 C
H38 2.0744 0.3572 1.0486 0.102 Uiso calc R 1 H
C39 1.9404(6) 0.4508(4) 1.0989(3) 0.0919(17) Uani d . 1 C
H39 2.0082 0.4780 1.1464 0.110 Uiso calc R 1 H
C40 1.7993(6) 0.4816(3) 1.0851(3) 0.0765(14) Uani d . 1 C
H40 1.7726 0.5293 1.1249 0.092 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 . 2_575 149.20(10) yes
O1 Cu1 O1w . . 96.6(2) yes
O1 Cu1 N1 . . 92.6(2) yes
O1 Cu1 N1 . 2_575 85.9(2) yes
O1 Cu1 N1 2_575 . 83.90(10) yes
O1 Cu1 N1 2_575 2_575 82.10(10) yes
O1 Cu1 O1w 2_575 . 114.0(2) yes
O1w Cu1 N1 . . 105.4(2) yes
O1w Cu1 N1 . 2_575 105.0(2) yes
N1 Cu1 N1 . 2_575 149.60(10) yes
O1 Cu1' O1 . 2_575 180 yes
O1 Cu1' N1 . . 91.10(10) yes
O1 Cu1' N1 . 2_575 88.90(10) yes
O1 Cu1' N1 2_575 . 88.90(10) yes
O1 Cu1' N1 2_575 2_575 91.10(10) yes
N1 Cu1' N1 . 2_575 180 yes
O5 Cu2 O7 . . 170.40(10) yes
O5 Cu2 N2 . . 91.50(10) yes
O5 Cu2 N3 . . 87.50(10) yes
O5 Cu2 O2w . . 97.30(10) yes
O7 Cu2 N2 . . 89.90(10) yes
O7 Cu2 N3 . . 89.80(10) yes
O7 Cu2 O2w . . 92.20(10) yes
O2w Cu2 N2 . . 92.70(10) yes
O2w Cu2 N3 . . 95.50(10) yes
N2 Cu2 N3 . . 171.80(10) yes
O11 Cu3 O11 . 2_867 150.9(3) yes
O11 Cu3 O3w . . 110.1(4) yes
O11 Cu3 N4 . . 86.3(3) yes
O11 Cu3 N4 . 2_867 82.4(3) yes
O11 Cu3 N4 2_867 . 92.5(4) yes
O11 Cu3 N4 2_867 2_867 85.2(4) yes
O11 Cu3 O3w 2_867 . 98.3(3) yes
O3w Cu3 N4 . . 105.1(3) yes
O3w Cu3 N4 . 2_867 103.0(3) yes
N4 Cu3 N4 . 2_867 151.9(3) yes
O11 Cu3' O11 . 2_867 180 yes
O11 Cu3' N4 . . 89.30(10) yes
O11 Cu3' N4 . 2_867 90.70(10) yes
O11 Cu3' N4 2_867 . 90.70(10) yes
O11 Cu3' N4 2_867 2_867 89.30(10) yes
N4 Cu3' N4 . 2_867 180 yes
C6 O1 Cu1 . . 134.9(3) no
C6 O1 Cu1' . . 119.3(3) no
C6 O1 Cu1 . 2_575 105.3(3) no
Cu1 O1 Cu1 . 2_575 30.85(11) no
C8 O3 C7 . . 118.1(3) no
C12 O4 C14 . . 117.8(3) no
C15 O5 Cu2 . . 124.2(2) no
C26 O7 Cu2 . . 116.21(18) no
C28 O9 C27 . . 116.6(3) no
C32 O10 C34 . . 117.0(3) no
C35 O11 Cu3 . 2_867 137.0(3) no
C35 O11 Cu3' . . 123.2(3) no
C35 O11 Cu3 . . 110.3(3) no
Cu1 O1w H1w1 . . 87(3) no
Cu1 O1w H1w2 . . 84(3) no
H1w1 O1w H1w2 . . 110.6(18) no
Cu2 O2w H2w1 . . 132(2) no
Cu2 O2w H2w2 . . 108(2) no
H2w1 O2w H2w2 . . 109.1(17) no
Cu3 O3w H3w1 . . 102(3) no
Cu3 O3w H3w2 . . 111(3) no
H3w1 O3w H3w2 . . 108.4(17) no
H4w1 O4w H4w2 . . 108.0(17) no
H5w1 O5w H5w2 . . 107.7(16) no
H6w1 O6w H6w2 . . 107.7(17) no
C5 N1 C1 . . 117.5(3) no
C5 N1 Cu1 . . 108.0(3) no
C1 N1 Cu1 . . 133.8(3) no
C5 N1 Cu1' . . 122.0(3) no
C1 N1 Cu1' . . 120.5(3) no
C5 N1 Cu1 . 2_575 134.3(3) no
C1 N1 Cu1 . 2_575 107.6(3) no
C20 N2 C16 . . 118.1(3) no
C20 N2 Cu2 . . 121.6(2) no
C16 N2 Cu2 . . 120.3(3) no
C25 N3 C21 . . 118.0(3) no
C25 N3 Cu2 . . 121.7(2) no
C21 N3 Cu2 . . 120.3(2) no
C40 N4 C36 . . 118.1(3) no
C40 N4 Cu3 . . 108.6(3) no
C36 N4 Cu3 . . 132.5(3) no
C40 N4 Cu3' . . 121.2(2) no
C36 N4 Cu3' . . 120.7(3) no
C40 N4 Cu3 . 2_867 132.0(3) no
C36 N4 Cu3 . 2_867 109.4(3) no
N1 C1 C2 . . 122.5(5) no
N1 C1 H1 . . 118.8 no
C2 C1 H1 . . 118.8 no
C3 C2 C1 . . 119.2(4) no
C3 C2 H2 . . 120.4 no
C1 C2 H2 . . 120.4 no
C2 C3 C4 . . 118.8(4) no
C2 C3 H3 . . 120.6 no
C4 C3 H3 . . 120.6 no
C5 C4 C3 . . 118.7(5) no
C5 C4 H4 . . 120.7 no
C3 C4 H4 . . 120.7 no
N1 C5 C4 . . 123.4(4) no
N1 C5 H5 . . 118.3 no
C4 C5 H5 . . 118.3 no
O2 C6 O1 . . 127.6(4) no
O2 C6 C7 . . 119.3(4) no
O1 C6 C7 . . 113.1(4) no
O3 C7 C6 . . 114.8(3) no
O3 C7 H7a . . 108.6 no
C6 C7 H7a . . 108.6 no
O3 C7 H7b . . 108.6 no
C6 C7 H7b . . 108.6 no
H7a C7 H7b . . 107.6 no
C13 C8 C9 . . 120.9(3) no
C13 C8 O3 . . 123.9(3) no
C9 C8 O3 . . 115.2(3) no
C10 C9 C8 . . 118.6(3) no
C10 C9 H9 . . 120.7 no
C8 C9 H9 . . 120.7 no
C9 C10 C11 . . 121.8(3) no
C9 C10 H10 . . 119.1 no
C11 C10 H10 . . 119.1 no
C12 C11 C10 . . 118.5(3) no
C12 C11 H11 . . 120.7 no
C10 C11 H11 . . 120.7 no
C11 C12 O4 . . 124.9(3) no
C11 C12 C13 . . 120.9(3) no
O4 C12 C13 . . 114.2(3) no
C8 C13 C12 . . 119.2(3) no
C8 C13 H13 . . 120.4 no
C12 C13 H13 . . 120.4 no
O4 C14 C15 . . 112.6(2) no
O4 C14 H14a . . 109.1 no
C15 C14 H14a . . 109.1 no
O4 C14 H14b . . 109.1 no
C15 C14 H14b . . 109.1 no
H14a C14 H14b . . 107.8 no
O6 C15 O5 . . 126.4(3) no
O6 C15 C14 . . 119.0(3) no
O5 C15 C14 . . 114.6(3) no
N2 C16 C17 . . 122.3(4) no
N2 C16 H16 . . 118.9 no
C17 C16 H16 . . 118.9 no
C18 C17 C16 . . 119.3(4) no
C18 C17 H17 . . 120.3 no
C16 C17 H17 . . 120.3 no
C17 C18 C19 . . 118.8(4) no
C17 C18 H18 . . 120.6 no
C19 C18 H18 . . 120.6 no
C18 C19 C20 . . 119.2(4) no
C18 C19 H19 . . 120.4 no
C20 C19 H19 . . 120.4 no
N2 C20 C19 . . 122.4(3) no
N2 C20 H20 . . 118.8 no
C19 C20 H20 . . 118.8 no
N3 C21 C22 . . 122.5(4) no
N3 C21 H21 . . 118.7 no
C22 C21 H21 . . 118.7 no
C23 C22 C21 . . 119.3(4) no
C23 C22 H22 . . 120.3 no
C21 C22 H22 . . 120.3 no
C22 C23 C24 . . 118.3(4) no
C22 C23 H23 . . 120.8 no
C24 C23 H23 . . 120.8 no
C25 C24 C23 . . 119.8(4) no
C25 C24 H24 . . 120.1 no
C23 C24 H24 . . 120.1 no
N3 C25 C24 . . 122.0(3) no
N3 C25 H25 . . 119.0 no
C24 C25 H25 . . 119.0 no
O8 C26 O7 . . 125.2(3) no
O8 C26 C27 . . 120.5(3) no
O7 C26 C27 . . 114.3(3) no
O9 C27 C26 . . 113.3(2) no
O9 C27 H27a . . 108.9 no
C26 C27 H27a . . 108.9 no
O9 C27 H27b . . 108.9 no
C26 C27 H27b . . 108.9 no
H27a C27 H27b . . 107.7 no
O9 C28 C33 . . 114.6(3) no
O9 C28 C29 . . 124.6(3) no
C33 C28 C29 . . 120.9(3) no
C30 C29 C28 . . 118.3(3) no
C30 C29 H29 . . 120.8 no
C28 C29 H29 . . 120.8 no
C29 C30 C31 . . 121.6(3) no
C29 C30 H30 . . 119.2 no
C31 C30 H30 . . 119.2 no
C30 C31 C32 . . 119.4(3) no
C30 C31 H31 . . 120.3 no
C32 C31 H31 . . 120.3 no
C33 C32 O10 . . 124.2(3) no
C33 C32 C31 . . 120.3(3) no
O10 C32 C31 . . 115.4(3) no
C32 C33 C28 . . 119.4(3) no
C32 C33 H33 . . 120.3 no
C28 C33 H33 . . 120.3 no
O10 C34 C35 . . 113.2(3) no
O10 C34 H34a . . 108.9 no
C35 C34 H34a . . 108.9 no
O10 C34 H34b . . 108.9 no
C35 C34 H34b . . 108.9 no
H34a C34 H34b . . 107.8 no
O12 C35 O11 . . 128.6(4) no
O12 C35 C34 . . 118.3(4) no
O11 C35 C34 . . 113.1(4) no
N4 C36 C37 . . 121.5(4) no
N4 C36 H36 . . 119.3 no
C37 C36 H36 . . 119.3 no
C38 C37 C36 . . 120.2(4) no
C38 C37 H37 . . 119.9 no
C36 C37 H37 . . 119.9 no
C37 C38 C39 . . 118.3(4) no
C37 C38 H38 . . 120.9 no
C39 C38 H38 . . 120.9 no
C38 C39 C40 . . 118.7(4) no
C38 C39 H39 . . 120.6 no
C40 C39 H39 . . 120.6 no
N4 C40 C39 . . 123.2(4) no
N4 C40 H40 . . 118.4 no
C39 C40 H40 . . 118.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.905(4) yes
Cu1 O1 2_575 2.143(4) yes
Cu1 N1 . 2.001(4) yes
Cu1 N1 2_575 2.156(4) yes
Cu1 O1w . 2.509(4) yes
Cu1' O1 . 1.951(3) yes
Cu1' O1 2_575 1.951(3) yes
Cu1' N1 . 2.006(3) yes
Cu1' N1 2_575 2.006(3) yes
Cu2 O5 . 1.985(2) yes
Cu2 O7 . 1.993(2) yes
Cu2 N2 . 2.001(3) yes
Cu2 N3 . 2.006(3) yes
Cu2 O2w . 2.251(2) yes
Cu3 O11 . 2.100(9) yes
Cu3 O11 2_867 1.931(9) yes
Cu3 N4 . 1.966(9) yes
Cu3 N4 2_867 2.173(9) yes
Cu3 O3w . 2.293(7) yes
Cu3' O11 . 1.951(2) yes
Cu3' O11 2_867 1.951(2) yes
Cu3' N4 . 2.008(3) yes
Cu3' N4 2_867 2.008(3) yes
O1 C6 . 1.258(5) no
O1 Cu1 2_575 2.143(4) no
O2 C6 . 1.222(5) no
O3 C8 . 1.392(4) no
O3 C7 . 1.413(4) no
O4 C12 . 1.378(4) no
O4 C14 . 1.432(3) no
O5 C15 . 1.268(3) no
O6 C15 . 1.235(4) no
O7 C26 . 1.283(4) no
O8 C26 . 1.223(3) no
O9 C28 . 1.371(4) no
O9 C27 . 1.425(3) no
O10 C32 . 1.382(3) no
O10 C34 . 1.423(4) no
O11 C35 . 1.254(5) no
O11 Cu3 2_867 1.931(10) no
O12 C35 . 1.233(5) no
O1w H1w1 . 0.840(10) no
O1w H1w2 . 0.850(10) no
O2w H2w1 . 0.850(10) no
O2w H2w2 . 0.850(10) no
O3w H3w1 . 0.860(10) no
O3w H3w2 . 0.850(10) no
O4w H4w1 . 0.860(10) no
O4w H4w2 . 0.860(10) no
O5w H5w1 . 0.860(10) no
O5w H5w2 . 0.860(10) no
O6w H6w1 . 0.860(10) no
O6w H6w2 . 0.860(10) no
N1 C5 . 1.306(6) no
N1 C1 . 1.328(5) no
N1 Cu1 2_575 2.156(4) no
N2 C20 . 1.333(4) no
N2 C16 . 1.333(4) no
N3 C25 . 1.332(4) no
N3 C21 . 1.336(4) no
N4 C40 . 1.310(5) no
N4 C36 . 1.323(5) no
N4 Cu3 2_867 2.173(9) no
C1 C2 . 1.375(5) no
C1 H1 . 0.9300 no
C2 C3 . 1.345(7) no
C2 H2 . 0.9300 no
C3 C4 . 1.365(7) no
C3 H3 . 0.9300 no
C4 C5 . 1.369(6) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 C7 . 1.522(5) no
C7 H7a . 0.9700 no
C7 H7b . 0.9700 no
C8 C13 . 1.376(4) no
C8 C9 . 1.381(5) no
C9 C10 . 1.381(5) no
C9 H9 . 0.9300 no
C10 C11 . 1.386(5) no
C10 H10 . 0.9300 no
C11 C12 . 1.370(5) no
C11 H11 . 0.9300 no
C12 C13 . 1.396(4) no
C13 H13 . 0.9300 no
C14 C15 . 1.516(4) no
C14 H14a . 0.9700 no
C14 H14b . 0.9700 no
C16 C17 . 1.380(5) no
C16 H16 . 0.9300 no
C17 C18 . 1.361(6) no
C17 H17 . 0.9300 no
C18 C19 . 1.372(5) no
C18 H18 . 0.9300 no
C19 C20 . 1.375(5) no
C19 H19 . 0.9300 no
C20 H20 . 0.9300 no
C21 C22 . 1.368(5) no
C21 H21 . 0.9300 no
C22 C23 . 1.361(6) no
C22 H22 . 0.9300 no
C23 C24 . 1.373(5) no
C23 H23 . 0.9300 no
C24 C25 . 1.366(5) no
C24 H24 . 0.9300 no
C25 H25 . 0.9300 no
C26 C27 . 1.514(4) no
C27 H27a . 0.9700 no
C27 H27b . 0.9700 no
C28 C33 . 1.393(4) no
C28 C29 . 1.391(5) no
C29 C30 . 1.375(5) no
C29 H29 . 0.9300 no
C30 C31 . 1.378(5) no
C30 H30 . 0.9300 no
C31 C32 . 1.386(5) no
C31 H31 . 0.9300 no
C32 C33 . 1.374(5) no
C33 H33 . 0.9300 no
C34 C35 . 1.515(4) no
C34 H34a . 0.9700 no
C34 H34b . 0.9700 no
C36 C37 . 1.385(5) no
C36 H36 . 0.9300 no
C37 C38 . 1.342(6) no
C37 H37 . 0.9300 no
C38 C39 . 1.369(6) no
C38 H38 . 0.9300 no
C39 C40 . 1.373(6) no
C39 H39 . 0.9300 no
C40 H40 . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w2 O2 2_575 0.850(10) 2.02(3) 2.792(5) 151(5) yes
O1w H1w2 O12 2_776 0.850(10) 2.83(5) 3.166(5) 106(4) no
O2w H2w2 O6 . 0.850(10) 1.95(2) 2.663(4) 140(3) yes
O2w H2w1 O4w . 0.850(10) 1.900(10) 2.741(4) 172(5) yes
O3w H3w2 O3 1_756 0.850(10) 2.67(4) 3.189(5) 121(4) no
O3w H3w1 O12 . 0.860(10) 2.04(3) 2.722(4) 136(4) yes
O4w H4w2 O6 2_676 0.860(10) 2.17(2) 2.919(4) 146(4) yes
O4w H4w1 O5w . 0.860(10) 2.02(2) 2.812(4) 154(5) yes
O5w H5w1 O1 2_676 0.860(10) 2.34(4) 2.982(5) 132(4) yes
O5w H5w2 O7 . 0.860(10) 1.99(2) 2.830(3) 165(5) yes
O6w H6w1 O8 . 0.860(10) 2.05(2) 2.889(4) 165(6) yes
O6w H6w2 O9 2_766 0.860(10) 2.52(3) 3.146(4) 131(4) no
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Cu1 O1 C6 . . -62.6(4) no
O1 Cu1 O1 C6 2_575 . 19.9(5) no
N1 Cu1 O1 C6 2_575 . 87.0(4) no
O1w Cu1 O1 C6 . . -168.4(3) no
N1 Cu1 O1 Cu1' . . -82.4(3) no
O1 Cu1 O1 Cu1' 2_575 . 0.0000(10) no
N1 Cu1 O1 Cu1' 2_575 . 67.1(3) no
O1w Cu1 O1 Cu1' . . 171.7(3) no
N1 Cu1 O1 Cu1 . 2_575 -82.4(3) no
O1 Cu1 O1 Cu1 2_575 2_575 0.0 no
N1 Cu1 O1 Cu1 2_575 2_575 67.1(3) no
O1w Cu1 O1 Cu1 . 2_575 171.7(3) no
N1 Cu1' O1 C6 . . -82.8(3) no
N1 Cu1' O1 C6 2_575 . 97.2(3) no
N1 Cu1' O1 Cu1 . . 81.1(3) no
N1 Cu1' O1 Cu1 2_575 . -98.9(3) no
N1 Cu1' O1 Cu1 . 2_575 -98.9(3) no
N1 Cu1' O1 Cu1 2_575 2_575 81.1(3) no
N2 Cu2 O5 C15 . . -114.4(3) no
N3 Cu2 O5 C15 . . 73.7(3) no
O2w Cu2 O5 C15 . . -21.4(3) no
N2 Cu2 O7 C26 . . -79.8(2) no
N3 Cu2 O7 C26 . . 92.0(2) no
O2w Cu2 O7 C26 . . -172.5(2) no
N4 Cu3' O11 C35 . . -100.3(3) no
N4 Cu3' O11 C35 2_867 . 79.7(3) no
N4 Cu3' O11 Cu3 . 2_867 102.3(10) no
N4 Cu3' O11 Cu3 2_867 2_867 -77.7(10) no
N4 Cu3' O11 Cu3 . . -77.7(10) no
N4 Cu3' O11 Cu3 2_867 . 102.3(10) no
O11 Cu3 O11 C35 2_867 . 159.9(9) no
N4 Cu3 O11 C35 . . -111.5(3) no
N4 Cu3 O11 C35 2_867 . 94.4(3) no
O3w Cu3 O11 C35 . . -6.7(5) no
O11 Cu3 O11 Cu3 2_867 2_867 0.000(3) no
N4 Cu3 O11 Cu3 . 2_867 88.6(10) no
N4 Cu3 O11 Cu3 2_867 2_867 -65.5(9) no
O3w Cu3 O11 Cu3 . 2_867 -166.6(13) no
O11 Cu3 O11 Cu3' 2_867 . 0.000(2) no
N4 Cu3 O11 Cu3' . . 88.6(10) no
N4 Cu3 O11 Cu3' 2_867 . -65.5(9) no
O3w Cu3 O11 Cu3' . . -166.6(13) no
O1 Cu1 N1 C5 . . -67.4(4) no
O1 Cu1 N1 C5 2_575 . 143.3(4) no
N1 Cu1 N1 C5 2_575 . -153.6(4) no
O1w Cu1 N1 C5 . . 30.1(4) no
O1 Cu1 N1 C1 . . 122.6(5) no
O1 Cu1 N1 C1 2_575 . -26.6(5) no
N1 Cu1 N1 C1 2_575 . 36.4(6) no
O1w Cu1 N1 C1 . . -139.9(5) no
O1 Cu1 N1 Cu1' . . 86.2(3) no
O1 Cu1 N1 Cu1' 2_575 . -63.0(3) no
N1 Cu1 N1 Cu1' 2_575 . 0.0 no
O1w Cu1 N1 Cu1' . . -176.3(4) no
O1 Cu1 N1 Cu1 . 2_575 86.2(3) no
O1 Cu1 N1 Cu1 2_575 2_575 -63.0(3) no
N1 Cu1 N1 Cu1 2_575 2_575 0.0 no
O1w Cu1 N1 Cu1 . 2_575 -176.3(4) no
O1 Cu1' N1 C5 2_575 . 133.1(4) no
O1 Cu1' N1 C5 . . -46.9(4) no
O1 Cu1' N1 C1 2_575 . -46.9(4) no
O1 Cu1' N1 C1 . . 133.1(4) no
O1 Cu1' N1 Cu1 2_575 . 103.3(3) no
O1 Cu1' N1 Cu1 . . -76.7(3) no
O1 Cu1' N1 Cu1 2_575 2_575 -76.7(3) no
O1 Cu1' N1 Cu1 . 2_575 103.3(3) no
O5 Cu2 N2 C20 . . 133.0(3) no
O7 Cu2 N2 C20 . . -56.5(3) no
O2w Cu2 N2 C20 . . 35.6(3) no
O5 Cu2 N2 C16 . . -48.2(3) no
O7 Cu2 N2 C16 . . 122.3(3) no
O2w Cu2 N2 C16 . . -145.6(3) no
O5 Cu2 N3 C25 . . 51.1(2) no
O7 Cu2 N3 C25 . . -119.6(2) no
O2w Cu2 N3 C25 . . 148.2(2) no
O5 Cu2 N3 C21 . . -126.7(2) no
O7 Cu2 N3 C21 . . 62.5(2) no
O2w Cu2 N3 C21 . . -29.6(3) no
O11 Cu3 N4 C40 2_867 . -65.8(4) no
O11 Cu3 N4 C40 . . 143.3(4) no
N4 Cu3 N4 C40 2_867 . -150.3(10) no
O3w Cu3 N4 C40 . . 33.5(5) no
O11 Cu3 N4 C36 2_867 . 125.1(5) no
O11 Cu3 N4 C36 . . -25.8(6) no
N4 Cu3 N4 C36 2_867 . 40.6(13) no
O3w Cu3 N4 C36 . . -135.6(4) no
O11 Cu3 N4 Cu3' 2_867 . 84.5(10) no
O11 Cu3 N4 Cu3' . . -66.4(9) no
N4 Cu3 N4 Cu3' 2_867 . 0.000(3) no
O3w Cu3 N4 Cu3' . . -176.2(13) no
O11 Cu3 N4 Cu3 2_867 2_867 84.5(10) no
O11 Cu3 N4 Cu3 . 2_867 -66.4(9) no
N4 Cu3 N4 Cu3 2_867 2_867 0.000(2) no
O3w Cu3 N4 Cu3 . 2_867 -176.2(13) no
O11 Cu3' N4 C40 2_867 . -46.5(4) no
O11 Cu3' N4 C40 . . 133.5(4) no
O11 Cu3' N4 C36 2_867 . 134.1(3) no
O11 Cu3' N4 C36 . . -45.9(3) no
O11 Cu3' N4 Cu3 2_867 . -79.8(11) no
O11 Cu3' N4 Cu3 . . 100.2(11) no
O11 Cu3' N4 Cu3 2_867 2_867 100.2(10) no
O11 Cu3' N4 Cu3 . 2_867 -79.8(10) no
C5 N1 C1 C2 . . -2.3(7) no
Cu1 N1 C1 C2 . . 167.0(4) no
Cu1' N1 C1 C2 . . 177.8(4) no
Cu1 N1 C1 C2 2_575 . -174.7(4) no
N1 C1 C2 C3 . . 0.7(8) no
C1 C2 C3 C4 . . 1.4(9) no
C2 C3 C4 C5 . . -1.9(9) no
C1 N1 C5 C4 . . 1.7(8) no
Cu1 N1 C5 C4 . . -170.2(5) no
Cu1' N1 C5 C4 . . -178.4(4) no
Cu1 N1 C5 C4 2_575 . 171.5(4) no
C3 C4 C5 N1 . . 0.4(9) no
Cu1 O1 C6 O2 . . -2.2(6) no
Cu1' O1 C6 O2 . . 4.1(5) no
Cu1 O1 C6 O2 2_575 . 8.2(4) no
Cu1 O1 C6 C7 . . 180.0(2) no
Cu1' O1 C6 C7 . . -173.72(19) no
Cu1 O1 C6 C7 2_575 . -169.6(2) no
C8 O3 C7 C6 . . 78.0(4) no
O2 C6 C7 O3 . . 18.7(4) no
O1 C6 C7 O3 . . -163.3(3) no
C7 O3 C8 C13 . . -7.5(5) no
C7 O3 C8 C9 . . 171.9(3) no
C13 C8 C9 C10 . . 1.6(5) no
O3 C8 C9 C10 . . -177.8(3) no
C8 C9 C10 C11 . . -0.9(5) no
C9 C10 C11 C12 . . -0.6(5) no
C10 C11 C12 O4 . . -177.2(3) no
C10 C11 C12 C13 . . 1.5(5) no
C14 O4 C12 C11 . . -12.4(5) no
C14 O4 C12 C13 . . 168.8(3) no
C9 C8 C13 C12 . . -0.8(5) no
O3 C8 C13 C12 . . 178.6(3) no
C11 C12 C13 C8 . . -0.8(5) no
O4 C12 C13 C8 . . 178.0(3) no
C12 O4 C14 C15 . . -71.0(4) no
Cu2 O5 C15 O6 . . 14.2(5) no
Cu2 O5 C15 C14 . . -166.9(2) no
O4 C14 C15 O6 . . -8.8(5) no
O4 C14 C15 O5 . . 172.1(3) no
C20 N2 C16 C17 . . 0.3(5) no
Cu2 N2 C16 C17 . . -178.5(3) no
N2 C16 C17 C18 . . -0.3(6) no
C16 C17 C18 C19 . . 0.2(6) no
C17 C18 C19 C20 . . -0.1(6) no
C16 N2 C20 C19 . . -0.2(5) no
Cu2 N2 C20 C19 . . 178.6(3) no
C18 C19 C20 N2 . . 0.2(6) no
C25 N3 C21 C22 . . -2.3(5) no
Cu2 N3 C21 C22 . . 175.6(3) no
N3 C21 C22 C23 . . 1.7(6) no
C21 C22 C23 C24 . . 0.1(6) no
C22 C23 C24 C25 . . -1.1(6) no
C21 N3 C25 C24 . . 1.2(5) no
Cu2 N3 C25 C24 . . -176.6(2) no
C23 C24 C25 N3 . . 0.4(5) no
Cu2 O7 C26 O8 . . 2.7(4) no
Cu2 O7 C26 C27 . . -175.6(2) no
C28 O9 C27 C26 . . 70.9(4) no
O8 C26 C27 O9 . . 23.5(5) no
O7 C26 C27 O9 . . -158.1(3) no
C27 O9 C28 C33 . . -178.8(3) no
C27 O9 C28 C29 . . -0.1(5) no
O9 C28 C29 C30 . . -178.1(3) no
C33 C28 C29 C30 . . 0.6(5) no
C28 C29 C30 C31 . . -0.4(6) no
C29 C30 C31 C32 . . 0.6(6) no
C34 O10 C32 C33 . . -15.8(5) no
C34 O10 C32 C31 . . 165.6(3) no
C30 C31 C32 C33 . . -0.9(5) no
C30 C31 C32 O10 . . 177.8(3) no
O10 C32 C33 C28 . . -177.6(3) no
C31 C32 C33 C28 . . 1.0(5) no
O9 C28 C33 C32 . . 177.9(3) no
C29 C28 C33 C32 . . -0.9(5) no
C32 O10 C34 C35 . . -69.9(4) no
Cu3 O11 C35 O12 2_867 . 6.3(7) no
Cu3' O11 C35 O12 . . -2.2(5) no
Cu3 O11 C35 O12 . . -7.9(5) no
Cu3 O11 C35 C34 2_867 . -174.6(4) no
Cu3' O11 C35 C34 . . 176.9(2) no
Cu3 O11 C35 C34 . . 171.3(3) no
O10 C34 C35 O12 . . -19.4(5) no
O10 C34 C35 O11 . . 161.4(3) no
C40 N4 C36 C37 . . -2.1(7) no
Cu3 N4 C36 C37 . . 166.2(5) no
Cu3' N4 C36 C37 . . 177.3(4) no
Cu3 N4 C36 C37 2_867 . -174.8(5) no
N4 C36 C37 C38 . . 0.3(8) no
C36 C37 C38 C39 . . 1.0(9) no
C37 C38 C39 C40 . . -0.5(9) no
C36 N4 C40 C39 . . 2.6(8) no
Cu3 N4 C40 C39 . . -168.3(5) no
Cu3' N4 C40 C39 . . -176.8(4) no
Cu3 N4 C40 C39 2_867 . 173.4(5) no
C38 C39 C40 N4 . . -1.3(9) no
