#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316997.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_4316997
loop_
_publ_author_name
'Albert Escuer'
'Beatriz Cordero'
'Mercè Font-Bardia'
'Teresa Calvet'
_publ_section_title
;
 Anionic Tuning of the Dimensionality in Copper Oximato Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9752
_journal_page_last               9754
_journal_paper_doi               10.1021/ic101636r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C38 H44 Cu6 N21 O19, N O3'
_chemical_formula_sum            'C38 H44 Cu6 N22 O22'
_chemical_formula_weight         1542.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.522(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.315(11)
_cell_length_b                   10.174(5)
_cell_length_c                   26.310(8)
_cell_measurement_reflns_used    5484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     5772(4)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.697
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.31
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.245(16)
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0617
_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)+(0.1250P)²+4.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                10600
_reflns_number_total             12428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101636r_si_002_4.cif
_cod_data_source_block           benm20a
_cod_database_code               4316997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Cu1 Cu 0.82699(4) 0.49586(9) 0.63870(4) 0.0532(2) Uani 1 1 d . . .
Cu2 Cu 0.68731(4) 0.42269(10) 0.60104(4) 0.0576(2) Uani 1 1 d . . .
Cu3 Cu 0.79258(4) 0.29834(9) 0.71806(3) 0.0523(2) Uani 1 1 d U . .
Cu4 Cu 0.68813(4) -0.08045(10) 0.93294(4) 0.0580(2) Uani 1 1 d U . .
Cu5 Cu 0.79049(4) -0.20964(9) 0.90215(3) 0.0524(2) Uani 1 1 d . . .
Cu6 Cu 0.83122(4) -0.01432(9) 1.01108(3) 0.0548(2) Uani 1 1 d . . .
O1 O 0.7679(2) 0.4543(5) 0.66814(19) 0.0527(10) Uani 1 1 d D . .
H1O H 0.752(4) 0.525(6) 0.679(3) 0.063 Uiso 1 1 d D . .
O2 O 0.7666(2) -0.0565(5) 0.9328(2) 0.0528(10) Uani 1 1 d D . .
H2O H 0.7580(18) 0.023(4) 0.916(4) 0.063 Uiso 1 1 d D . .
O3 O 0.8810(3) 0.3140(6) 0.7380(2) 0.0601(11) Uani 1 1 d U . .
O4 O 0.7675(3) 0.5843(6) 0.5700(2) 0.0630(13) Uani 1 1 d U . .
O5 O 0.6606(3) 0.3001(6) 0.6408(2) 0.0628(13) Uani 1 1 d U . .
O6 O 0.6568(3) -0.2100(6) 0.8711(2) 0.0610(12) Uani 1 1 d . . .
O7 O 0.8766(2) -0.1947(5) 0.9504(2) 0.0546(11) Uani 1 1 d . . .
O8 O 0.7745(3) 0.0632(6) 1.0348(2) 0.0582(11) Uani 1 1 d U . .
N3 N 0.8897(3) 0.3763(7) 0.6983(2) 0.0542(12) Uani 1 1 d U . .
N6 N 0.7102(3) 0.5349(8) 0.5520(3) 0.0609(13) Uani 1 1 d U . .
N9 N 0.7055(3) 0.2353(6) 0.6839(2) 0.0534(11) Uani 1 1 d U . .
N12 N 0.7035(3) -0.2732(6) 0.8665(2) 0.0531(12) Uani 1 1 d . . .
N15 N 0.8912(3) -0.1204(6) 0.9956(2) 0.0505(11) Uani 1 1 d . . .
N18 N 0.7158(3) 0.0239(7) 1.0038(3) 0.0593(13) Uani 1 1 d U . .
N1 N 0.8920(2) 0.5005(5) 0.6132(2) 0.0594(15) Uani 1 1 d G . .
C1 C 0.8873(2) 0.5615(6) 0.5641(2) 0.068(2) Uani 1 1 d G . .
H1 H 0.8519 0.6092 0.5408 0.082 Uiso 1 1 calc R . .
C2 C 0.9355(3) 0.5511(7) 0.5498(2) 0.071(2) Uani 1 1 d GU . .
H2 H 0.9324 0.5919 0.5169 0.086 Uiso 1 1 calc R . .
N2 N 0.9884(2) 0.4798(7) 0.5847(2) 0.084(2) Uani 1 1 d GU . .
C3 C 0.9931(2) 0.4188(6) 0.6338(2) 0.070(2) Uani 1 1 d GU . .
H3 H 1.0285 0.3711 0.6571 0.084 Uiso 1 1 calc R . .
C4 C 0.9449(2) 0.4292(5) 0.64808(18) 0.0610(17) Uani 1 1 d GU . .
C5 C 0.9404(4) 0.3610(8) 0.6950(3) 0.0582(15) Uani 1 1 d U . .
C6 C 0.9888(5) 0.2708(11) 0.7336(4) 0.073(2) Uani 1 1 d . . .
H6A H 0.9777 0.2374 0.7617 0.109 Uiso 1 1 calc R . .
H6B H 1.0276 0.3170 0.7525 0.109 Uiso 1 1 calc R . .
H6C H 0.9929 0.1991 0.7118 0.109 Uiso 1 1 calc R . .
N4 N 0.6097(2) 0.4164(6) 0.53027(16) 0.0637(15) Uani 1 1 d GU . .
C7 C 0.5548(3) 0.3568(6) 0.5223(2) 0.072(2) Uani 1 1 d GU . .
H7 H 0.5539 0.3071 0.5515 0.087 Uiso 1 1 calc R . .
C8 C 0.5013(2) 0.3714(7) 0.4705(2) 0.082(3) Uani 1 1 d GU . .
H8 H 0.4646 0.3315 0.4651 0.098 Uiso 1 1 calc R . .
N5 N 0.5027(2) 0.4456(6) 0.42674(19) 0.0727(18) Uani 1 1 d GU . .
C9 C 0.5575(3) 0.5053(6) 0.43475(18) 0.074(2) Uani 1 1 d GU . .
H9 H 0.5584 0.5550 0.4055 0.089 Uiso 1 1 calc R . .
C10 C 0.6110(2) 0.4907(6) 0.4865(2) 0.0597(16) Uani 1 1 d GU . .
C11 C 0.6693(4) 0.5509(9) 0.5013(3) 0.0620(17) Uani 1 1 d . . .
C12 C 0.6828(4) 0.6239(10) 0.4574(3) 0.069(2) Uani 1 1 d . . .
H12A H 0.7172 0.6825 0.4770 0.104 Uiso 1 1 calc R . .
H12B H 0.6469 0.6734 0.4322 0.104 Uiso 1 1 calc R . .
H12C H 0.6928 0.5616 0.4355 0.104 Uiso 1 1 calc R . .
N7 N 0.7989(2) -0.0812(4) 0.82779(19) 0.0666(17) Uani 1 1 d G . .
C13 C 0.85506(18) -0.0208(5) 0.84065(17) 0.0593(16) Uani 1 1 d G . .
H13 H 0.8915 -0.0513 0.8711 0.071 Uiso 1 1 calc R . .
C14 C 0.85686(16) 0.0850(5) 0.80807(19) 0.0608(17) Uani 1 1 d G . .
H14 H 0.8945 0.1254 0.8167 0.073 Uiso 1 1 calc R . .
N8 N 0.8025(2) 0.1305(4) 0.76262(16) 0.0542(12) Uani 1 1 d GU . .
C15 C 0.74625(16) 0.0702(4) 0.74975(16) 0.0521(13) Uani 1 1 d GU . .
C16 C 0.74445(18) -0.0357(5) 0.7823(2) 0.0596(16) Uani 1 1 d GU . .
H16 H 0.7068 -0.0761 0.7737 0.071 Uiso 1 1 calc R . .
C17 C 0.6943(4) 0.1260(8) 0.7026(3) 0.0586(15) Uani 1 1 d U . .
C18 C 0.6321(5) 0.0763(10) 0.6852(5) 0.077(2) Uani 1 1 d U . .
H18A H 0.6031 0.1230 0.6518 0.116 Uiso 1 1 calc R . .
H18B H 0.6215 0.0886 0.7158 0.116 Uiso 1 1 calc R . .
H18C H 0.6306 -0.0157 0.6764 0.116 Uiso 1 1 calc R . .
N10 N 0.7942(2) -0.5738(4) 0.79094(17) 0.0554(12) Uani 1 1 d GU . .
C19 C 0.84963(17) -0.5069(5) 0.8224(2) 0.0594(16) Uani 1 1 d G . .
H19 H 0.8848 -0.5297 0.8189 0.071 Uiso 1 1 calc R . .
C20 C 0.85252(16) -0.4060(5) 0.85921(19) 0.0583(16) Uani 1 1 d G . .
H20 H 0.8896 -0.3613 0.8803 0.070 Uiso 1 1 calc R . .
N11 N 0.8000(2) -0.3719(4) 0.86448(17) 0.0558(13) Uani 1 1 d G . .
C21 C 0.74463(16) -0.4388(5) 0.83298(19) 0.0536(14) Uani 1 1 d G . .
C22 C 0.74174(17) -0.5397(5) 0.79621(18) 0.0604(15) Uani 1 1 d GU . .
H22 H 0.7047 -0.5845 0.7751 0.072 Uiso 1 1 calc R . .
C23 C 0.6926(3) -0.3822(7) 0.8365(2) 0.0502(13) Uani 1 1 d U . .
C24 C 0.6253(6) -0.4396(13) 0.8062(5) 0.086(3) Uani 1 1 d U . .
H24A H 0.5983 -0.3859 0.8150 0.130 Uiso 1 1 calc R . .
H24B H 0.6255 -0.5276 0.8194 0.130 Uiso 1 1 calc R . .
H24C H 0.6106 -0.4406 0.7655 0.130 Uiso 1 1 calc R . .
N13 N 0.90796(19) 0.0279(5) 1.08228(17) 0.0594(14) Uani 1 1 d GU . .
C25 C 0.9132(2) 0.1139(6) 1.1253(2) 0.073(2) Uani 1 1 d G . .
H25 H 0.8778 0.1510 1.1244 0.087 Uiso 1 1 calc R . .
C26 C 0.9713(3) 0.1444(7) 1.1698(2) 0.079(3) Uani 1 1 d G . .
H26 H 0.9747 0.2019 1.1986 0.095 Uiso 1 1 calc R . .
N14 N 1.0242(2) 0.0890(7) 1.1711(2) 0.092(3) Uani 1 1 d G . .
C27 C 1.0190(2) 0.0030(7) 1.1280(3) 0.091(3) Uani 1 1 d G . .
H27 H 1.0544 -0.0341 1.1290 0.109 Uiso 1 1 calc R . .
C28 C 0.9609(2) -0.0275(6) 1.0836(2) 0.0639(17) Uani 1 1 d GU . .
C29 C 0.9492(3) -0.1102(8) 1.0358(3) 0.0549(14) Uani 1 1 d U . .
C30 C 1.0002(4) -0.1818(9) 1.0312(3) 0.0615(17) Uani 1 1 d U . .
H30A H 0.9882 -0.1997 0.9916 0.092 Uiso 1 1 calc R . .
H30B H 1.0082 -0.2631 1.0519 0.092 Uiso 1 1 calc R . .
H30C H 1.0370 -0.1288 1.0471 0.092 Uiso 1 1 calc R . .
N16 N 0.6103(2) -0.0742(6) 0.9404(2) 0.0606(14) Uani 1 1 d GU . .
C31 C 0.5530(2) -0.1262(6) 0.9026(2) 0.071(2) Uani 1 1 d GU . .
H31 H 0.5488 -0.1751 0.8712 0.085 Uiso 1 1 calc R . .
C32 C 0.5018(2) -0.1052(7) 0.9119(3) 0.082(2) Uani 1 1 d G . .
H32 H 0.4634 -0.1400 0.8866 0.098 Uiso 1 1 calc R . .
N17 N 0.5080(2) -0.0321(8) 0.9588(3) 0.090(2) Uani 1 1 d GU . .
C33 C 0.5654(3) 0.0199(7) 0.9966(2) 0.081(2) Uani 1 1 d GU . .
H33 H 0.5695 0.0688 1.0280 0.097 Uiso 1 1 calc R . .
C34 C 0.6165(2) -0.0011(6) 0.9874(2) 0.0659(19) Uani 1 1 d G . .
C35 C 0.6776(4) 0.0455(9) 1.0242(4) 0.0626(17) Uani 1 1 d . . .
C36 C 0.6912(5) 0.1124(13) 1.0801(5) 0.085(3) Uani 1 1 d . . .
H36A H 0.7234 0.1765 1.0891 0.127 Uiso 1 1 calc R . .
H36B H 0.7044 0.0482 1.1101 0.127 Uiso 1 1 calc R . .
H36C H 0.6543 0.1552 1.0765 0.127 Uiso 1 1 calc R . .
N19 N 0.7663(4) 0.2561(8) 0.5452(3) 0.0694(17) Uani 1 1 d . . .
O9 O 0.8235(5) 0.2419(11) 0.5509(5) 0.108(3) Uani 1 1 d . . .
O10 O 0.7254(4) 0.2681(8) 0.4991(3) 0.090(2) Uani 1 1 d . . .
O11 O 0.7674(5) 0.2755(9) 0.5928(3) 0.094(2) Uani 1 1 d . . .
N20 N 0.6665(3) 0.6724(8) 0.6776(3) 0.0618(14) Uani 1 1 d U . .
O12 O 0.6417(3) 0.6145(8) 0.6293(3) 0.0749(16) Uani 1 1 d . . .
O13 O 0.6305(4) 0.7357(8) 0.6932(4) 0.0839(18) Uani 1 1 d . . .
O14 O 0.7225(3) 0.6665(7) 0.7084(3) 0.0756(16) Uani 1 1 d DU . .
N21 N 0.8305(5) 0.2315(9) 0.9256(3) 0.078(2) Uani 1 1 d U . .
O15 O 0.8590(4) 0.1787(8) 0.9738(3) 0.0817(17) Uani 1 1 d U . .
O16 O 0.7811(4) 0.1798(7) 0.8911(3) 0.0772(15) Uani 1 1 d DU . .
O17 O 0.8669(5) 0.2966(11) 0.9088(4) 0.114(3) Uani 1 1 d U . .
N22 N 0.9920(4) 0.7125(10) 0.8328(4) 0.080(2) Uani 1 1 d . . .
O18 O 0.9560(6) 0.7213(13) 0.8491(6) 0.129(4) Uani 1 1 d . . .
O19 O 1.0419(4) 0.6940(10) 0.8796(4) 0.103(3) Uani 1 1 d . . .
O20 O 0.9719(5) 0.6109(10) 0.7991(4) 0.103(3) Uani 1 1 d . . .
O21 O 0.8723(4) 0.6763(8) 0.7006(3) 0.0852(13) Uani 1 1 d U . .
C37 C 0.8444(6) 0.7892(12) 0.7126(5) 0.083(2) Uani 1 1 d U . .
H37A H 0.8763 0.8455 0.7394 0.125 Uiso 1 1 calc R . .
H37B H 0.8181 0.7607 0.7286 0.125 Uiso 1 1 calc R . .
H37C H 0.8202 0.8366 0.6777 0.125 Uiso 1 1 calc R . .
O22 O 0.6455(4) 0.0938(8) 0.8648(3) 0.0852(13) Uani 1 1 d U . .
C38 C 0.63697(19) 0.1212(5) 0.80868(17) 0.0291(8) Uani 1 1 d . . .
H38A H 0.6194 0.2074 0.7973 0.044 Uiso 1 1 calc R . .
H38B H 0.6095 0.0572 0.7824 0.044 Uiso 1 1 calc R . .
H38C H 0.6763 0.1177 0.8084 0.044 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
O4 Cu1 O1 95.8(2) . . ?
O4 Cu1 N1 92.4(2) . . ?
O1 Cu1 N1 168.4(2) . . ?
O4 Cu1 N3 167.9(3) . . ?
O1 Cu1 N3 89.5(2) . . ?
N1 Cu1 N3 81.0(2) . . ?
O4 Cu1 O21 101.0(3) . . ?
O1 Cu1 O21 95.1(3) . . ?
N1 Cu1 O21 91.3(3) . . ?
N3 Cu1 O21 89.3(3) . . ?
O5 Cu2 N4 94.4(2) . . ?
O5 Cu2 O1 93.7(2) . . ?
N4 Cu2 O1 171.3(2) . . ?
O5 Cu2 N6 173.1(3) . . ?
N4 Cu2 N6 80.6(2) . . ?
O1 Cu2 N6 91.6(2) . . ?
O1 Cu3 O3 94.1(2) . . ?
O1 Cu3 N9 91.5(2) . . ?
O3 Cu3 N9 162.0(3) . . ?
O1 Cu3 N8 170.3(2) . . ?
O3 Cu3 N8 95.2(2) . . ?
N9 Cu3 N8 78.8(2) . . ?
O1 Cu3 N10 89.01(19) . 1_565 ?
O3 Cu3 N10 97.8(2) . 1_565 ?
N9 Cu3 N10 99.4(2) . 1_565 ?
N8 Cu3 N10 92.44(18) . 1_565 ?
O2 Cu4 O6 95.1(2) . . ?
O2 Cu4 N18 91.6(3) . . ?
O6 Cu4 N18 168.7(3) . . ?
O2 Cu4 N16 169.7(2) . . ?
O6 Cu4 N16 94.7(2) . . ?
N18 Cu4 N16 79.3(2) . . ?
O2 Cu4 O22 89.5(3) . . ?
O6 Cu4 O22 90.5(3) . . ?
N18 Cu4 O22 98.6(3) . . ?
N16 Cu4 O22 87.0(3) . . ?
O7 Cu5 O2 96.1(2) . . ?
O7 Cu5 N12 162.4(3) . . ?
O2 Cu5 N12 90.0(2) . . ?
O7 Cu5 N11 93.1(2) . . ?
O2 Cu5 N11 170.7(2) . . ?
N12 Cu5 N11 80.7(2) . . ?
O7 Cu5 N7 91.1(2) . . ?
O2 Cu5 N7 93.1(2) . . ?
N12 Cu5 N7 105.1(2) . . ?
N11 Cu5 N7 88.45(19) . . ?
O8 Cu6 O2 94.8(2) . . ?
O8 Cu6 N13 96.2(2) . . ?
O2 Cu6 N13 168.0(2) . . ?
O8 Cu6 N15 170.1(3) . . ?
O2 Cu6 N15 88.5(2) . . ?
N13 Cu6 N15 81.6(2) . . ?
O8 Cu6 O15 100.1(3) . . ?
O2 Cu6 O15 89.4(2) . . ?
N13 Cu6 O15 83.7(2) . . ?
N15 Cu6 O15 89.4(3) . . ?
Cu2 O1 Cu1 106.7(2) . . ?
Cu2 O1 Cu3 109.7(3) . . ?
Cu1 O1 Cu3 112.5(2) . . ?
Cu2 O1 H1O 91(6) . . ?
Cu1 O1 H1O 116(7) . . ?
Cu3 O1 H1O 118(6) . . ?
Cu4 O2 Cu5 112.5(3) . . ?
Cu4 O2 Cu6 109.7(2) . . ?
Cu5 O2 Cu6 110.9(3) . . ?
Cu4 O2 H2O 96(2) . . ?
Cu5 O2 H2O 124(6) . . ?
Cu6 O2 H2O 102(6) . . ?
N3 O3 Cu3 112.5(4) . . ?
N6 O4 Cu1 111.1(5) . . ?
N9 O5 Cu2 115.7(5) . . ?
N12 O6 Cu4 112.0(4) . . ?
N15 O7 Cu5 114.1(4) . . ?
N18 O8 Cu6 113.8(4) . . ?
C5 N3 O3 120.4(6) . . ?
C5 N3 Cu1 115.1(5) . . ?
O3 N3 Cu1 124.5(5) . . ?
C11 N6 O4 120.6(7) . . ?
C11 N6 Cu2 116.4(6) . . ?
O4 N6 Cu2 122.8(5) . . ?
C17 N9 O5 120.9(6) . . ?
C17 N9 Cu3 118.3(5) . . ?
O5 N9 Cu3 120.7(5) . . ?
C23 N12 O6 120.5(6) . . ?
C23 N12 Cu5 115.8(5) . . ?
O6 N12 Cu5 123.7(4) . . ?
O7 N15 C29 120.9(6) . . ?
O7 N15 Cu6 125.3(5) . . ?
C29 N15 Cu6 113.8(5) . . ?
C35 N18 O8 117.8(6) . . ?
C35 N18 Cu4 119.3(6) . . ?
O8 N18 Cu4 122.6(5) . . ?
C1 N1 C4 120.0 . . ?
C1 N1 Cu1 126.1(3) . . ?
C4 N1 Cu1 113.8(3) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N2 C2 C1 120.0 . . ?
N2 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 N2 C3 120.0 . . ?
C4 C3 N2 120.0 . . ?
C4 C3 H3 120.0 . . ?
N2 C3 H3 120.0 . . ?
C3 C4 N1 120.0 . . ?
C3 C4 C5 126.3(4) . . ?
N1 C4 C5 113.4(4) . . ?
N3 C5 C4 116.6(6) . . ?
N3 C5 C6 121.0(7) . . ?
C4 C5 C6 122.1(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N4 C10 120.0 . . ?
C7 N4 Cu2 126.7(3) . . ?
C10 N4 Cu2 113.0(3) . . ?
C8 C7 N4 120.0 . . ?
C8 C7 H7 120.0 . . ?
N4 C7 H7 120.0 . . ?
C7 C8 N5 120.0 . . ?
C7 C8 H8 120.0 . . ?
N5 C8 H8 120.0 . . ?
C8 N5 C9 120.0 . . ?
N5 C9 C10 120.0 . . ?
N5 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 N4 120.0 . . ?
C9 C10 C11 125.8(4) . . ?
N4 C10 C11 114.2(4) . . ?
N6 C11 C10 115.8(7) . . ?
N6 C11 C12 121.7(8) . . ?
C10 C11 C12 122.5(6) . . ?
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 . . ?
C13 N7 C16 120.0 . . ?
C13 N7 Cu5 118.6(2) . . ?
C16 N7 Cu5 118.0(2) . . ?
N7 C13 C14 120.0 . . ?
N7 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 N8 120.0 . . ?
C13 C14 H14 120.0 . . ?
N8 C14 H14 120.0 . . ?
C14 N8 C15 120.0 . . ?
C14 N8 Cu3 126.2(2) . . ?
C15 N8 Cu3 113.1(2) . . ?
C16 C15 N8 120.0 . . ?
C16 C15 C17 125.5(4) . . ?
N8 C15 C17 114.5(4) . . ?
C15 C16 N7 120.0 . . ?
C15 C16 H16 120.0 . . ?
N7 C16 H16 120.0 . . ?
N9 C17 C15 114.6(7) . . ?
N9 C17 C18 123.5(8) . . ?
C15 C17 C18 120.8(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N10 C22 120.0 . . ?
C19 N10 Cu3 114.4(2) . 1_545 ?
C22 N10 Cu3 124.1(2) . 1_545 ?
C20 C19 N10 120.0 . . ?
C20 C19 H19 120.0 . . ?
N10 C19 H19 120.0 . . ?
C19 C20 N11 120.0 . . ?
C19 C20 H20 120.0 . . ?
N11 C20 H20 120.0 . . ?
C21 N11 C20 120.0 . . ?
C21 N11 Cu5 113.5(2) . . ?
C20 N11 Cu5 125.4(2) . . ?
C22 C21 N11 120.0 . . ?
C22 C21 C23 125.4(4) . . ?
N11 C21 C23 114.0(4) . . ?
C21 C22 N10 120.0 . . ?
C21 C22 H22 120.0 . . ?
N10 C22 H22 120.0 . . ?
N12 C23 C21 116.0(6) . . ?
N12 C23 C24 119.7(7) . . ?
C21 C23 C24 124.4(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N13 C28 120.0 . . ?
C25 N13 Cu6 126.6(3) . . ?
C28 N13 Cu6 113.0(3) . . ?
N13 C25 C26 120.0 . . ?
N13 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N14 C26 C25 120.0 . . ?
N14 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 N14 C27 120.0 . . ?
C28 C27 N14 120.0 . . ?
C28 C27 H27 120.0 . . ?
N14 C27 H27 120.0 . . ?
C27 C28 N13 120.0 . . ?
C27 C28 C29 125.6(5) . . ?
N13 C28 C29 114.3(5) . . ?
N15 C29 C28 117.1(6) . . ?
N15 C29 C30 121.2(6) . . ?
C28 C29 C30 121.7(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N16 C34 120.0 . . ?
C31 N16 Cu4 127.1(3) . . ?
C34 N16 Cu4 112.8(3) . . ?
N16 C31 C32 120.0 . . ?
N16 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N17 C32 C31 120.0 . . ?
N17 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 N17 C33 120.0 . . ?
N17 C33 C34 120.0 . . ?
N17 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N16 120.0 . . ?
C33 C34 C35 124.3(5) . . ?
N16 C34 C35 115.7(5) . . ?
N18 C35 C34 112.5(7) . . ?
N18 C35 C36 127.4(8) . . ?
C34 C35 C36 120.1(7) . . ?
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 . . ?
O10 N19 O11 129.5(10) . . ?
O10 N19 O9 118.1(9) . . ?
O11 N19 O9 111.3(9) . . ?
O14 N20 O12 120.6(7) . . ?
O14 N20 O13 121.5(7) . . ?
O12 N20 O13 117.9(7) . . ?
O16 N21 O15 117.0(8) . . ?
O16 N21 O17 122.5(8) . . ?
O15 N21 O17 114.1(9) . . ?
N21 O15 Cu6 129.1(6) . . ?
O18 N22 O19 101.6(11) . . ?
O18 N22 O20 101.8(11) . . ?
O19 N22 O20 115.4(10) . . ?
C37 O21 Cu1 130.8(7) . . ?
O21 C37 H37A 109.5 . . ?
O21 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O21 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O22 Cu4 136.8(5) . . ?
O22 C38 H38A 109.5 . . ?
O22 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O22 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Cu1 O4 1.937(6) . ?
Cu1 O1 1.968(5) . ?
Cu1 N1 1.983(3) . ?
Cu1 N3 2.014(6) . ?
Cu1 O21 2.361(8) . ?
Cu2 O5 1.924(6) . ?
Cu2 N4 1.946(4) . ?
Cu2 O1 1.965(5) . ?
Cu2 N6 1.986(7) . ?
Cu3 O1 1.968(5) . ?
Cu3 O3 1.969(6) . ?
Cu3 N9 1.985(6) . ?
Cu3 N8 2.021(3) . ?
Cu3 N10 2.302(3) 1_565 ?
Cu4 O2 1.926(5) . ?
Cu4 O6 1.954(5) . ?
Cu4 N18 1.973(6) . ?
Cu4 N16 1.991(4) . ?
Cu4 O22 2.390(7) . ?
Cu5 O7 1.888(6) . ?
Cu5 O2 1.961(6) . ?
Cu5 N12 1.984(6) . ?
Cu5 N11 1.994(3) . ?
Cu5 N7 2.438(3) . ?
Cu6 O8 1.926(5) . ?
Cu6 O2 1.976(5) . ?
Cu6 N13 1.986(4) . ?
Cu6 N15 2.002(6) . ?
Cu6 O15 2.427(8) . ?
O1 H1O 0.92(8) . ?
O2 H2O 0.90(5) . ?
O3 N3 1.320(8) . ?
O4 N6 1.344(9) . ?
O5 N9 1.331(8) . ?
O6 N12 1.358(8) . ?
O7 N15 1.310(7) . ?
O8 N18 1.337(9) . ?
N3 C5 1.287(10) . ?
N6 C11 1.253(10) . ?
N9 C17 1.294(10) . ?
N12 C23 1.315(9) . ?
N15 C29 1.319(9) . ?
N18 C35 1.290(10) . ?
N1 C1 1.3900 . ?
N1 C4 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 N2 1.3900 . ?
C2 H2 0.9300 . ?
N2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.462(8) . ?
C5 C6 1.467(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N4 C7 1.3900 . ?
N4 C10 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 N5 1.3900 . ?
C8 H8 0.9300 . ?
N5 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.423(9) . ?
C11 C12 1.529(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N7 C13 1.3900 . ?
N7 C16 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 N8 1.3900 . ?
C14 H14 0.9300 . ?
N8 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C17 1.419(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.453(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N10 C19 1.3900 . ?
N10 C22 1.3900 . ?
N10 Cu3 2.302(3) 1_545 ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 N11 1.3900 . ?
C20 H20 0.9300 . ?
N11 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C23 1.432(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.565(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N13 C25 1.3900 . ?
N13 C28 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 N14 1.3900 . ?
C26 H26 0.9300 . ?
N14 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.430(8) . ?
C29 C30 1.490(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N16 C31 1.3900 . ?
N16 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 N17 1.3900 . ?
C32 H32 0.9300 . ?
N17 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.428(10) . ?
C35 C36 1.511(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N19 O10 1.167(11) . ?
N19 O11 1.254(11) . ?
N19 O9 1.338(12) . ?
N20 O14 1.222(9) . ?
N20 O12 1.271(9) . ?
N20 O13 1.297(10) . ?
N21 O16 1.240(11) . ?
N21 O15 1.251(10) . ?
N21 O17 1.333(13) . ?
N22 O18 1.144(14) . ?
N22 O19 1.281(12) . ?
N22 O20 1.302(13) . ?
O21 C37 1.442(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O22 C38 1.422(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
