#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303843.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_4303843
loop_
_publ_author_name
'Zuo-Xi Li'
'Jiong-Peng Zhao'
'E. C. Sañudo'
'Hong Ma'
'Zhong-Da Pan'
'Yong-Fei Zeng'
'Xian-He Bu'
_publ_section_title
;
New 3D Coordination Polymers Constructed from Pillared Metal-Formate
Kagomé Layers Exhibiting Spin Canting Only in the Nickel(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11601
_journal_page_last               11607
_journal_paper_doi               10.1021/ic901564y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H36 Cu2 N8 O10'
_chemical_formula_weight         915.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.221(4)
_cell_length_b                   11.985(2)
_cell_length_c                   22.525(9)
_cell_measurement_reflns_used    10101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.0
_cell_volume                     4433(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1439
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34071
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0964
_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)+(0.0764P)²+8.6929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                4811
_reflns_number_total             7808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901564y_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4303843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O5 O 0.5269(3) 0.5193(4) 0.7224(3) 0.0385(13) Uani 1 1 d . . .
C37 C 0.9616(4) 0.2114(6) 0.7653(4) 0.0349(19) Uani 1 1 d . . .
C38 C 0.9618(4) 0.1324(7) 0.8144(4) 0.041(2) Uani 1 1 d . . .
H38 H 1.0075 0.0880 0.8363 0.049 Uiso 1 1 calc R . .
C39 C 0.8937(5) 0.1207(7) 0.8300(4) 0.044(2) Uani 1 1 d . . .
H39 H 0.8956 0.0693 0.8616 0.052 Uiso 1 1 calc R . .
C10 C 0.0473(4) -0.1163(6) 0.5640(4) 0.0336(18) Uani 1 1 d . . .
Cu2 Cu 0.50491(5) -0.10074(7) 0.55765(5) 0.0320(3) Uani 1 1 d . . .
Cu1 Cu 0.49098(5) 0.17588(7) 0.74459(5) 0.0285(3) Uani 1 1 d . . .
O3 O 0.5144(3) -0.2727(4) 0.5539(3) 0.0455(15) Uani 1 1 d . . .
O4 O 0.5075(3) -0.2504(5) 0.6525(3) 0.0480(15) Uani 1 1 d . . .
O1 O 0.4961(3) 0.0713(4) 0.5489(2) 0.0338(12) Uani 1 1 d . . .
O2 O 0.4874(3) 0.0821(4) 0.6475(3) 0.0463(15) Uani 1 1 d . . .
O6 O 0.5104(3) 0.3305(4) 0.7110(3) 0.0362(13) Uani 1 1 d . . .
N1 N 0.3820(4) -0.1204(5) 0.5208(3) 0.0403(17) Uani 1 1 d . . .
N2 N 0.2544(4) -0.1367(5) 0.5145(3) 0.0379(17) Uani 1 1 d . . .
N3 N 0.6288(4) -0.0895(5) 0.6075(3) 0.0377(16) Uani 1 1 d . . .
N4 N 0.7611(3) -0.0871(5) 0.6240(3) 0.0330(15) Uani 1 1 d . . .
N5 N 0.3655(3) 0.2049(5) 0.6998(3) 0.0359(16) Uani 1 1 d . . .
N6 N 0.2371(4) 0.2251(5) 0.6907(3) 0.0367(16) Uani 1 1 d . . .
N7 N 0.6169(4) 0.1588(5) 0.7918(3) 0.0349(16) Uani 1 1 d . . .
N8 N 0.7495(4) 0.1693(5) 0.8092(3) 0.0372(16) Uani 1 1 d . . .
C2 C 0.5108(5) -0.3103(7) 0.6074(5) 0.047(2) Uani 1 1 d . . .
H2 H 0.5106 -0.3873 0.6125 0.057 Uiso 1 1 calc R . .
C1 C 0.4901(5) 0.1261(7) 0.5971(4) 0.039(2) Uani 1 1 d . . .
H1 H 0.4875 0.2035 0.5941 0.047 Uiso 1 1 calc R . .
C3 C 0.5038(4) 0.4244(6) 0.7354(4) 0.0322(19) Uani 1 1 d . . .
H3 H 0.4805 0.4241 0.7649 0.039 Uiso 1 1 calc R . .
C4 C 0.3323(4) -0.0972(7) 0.5508(4) 0.040(2) Uani 1 1 d . . .
H4 H 0.3490 -0.0596 0.5907 0.048 Uiso 1 1 calc R . .
C5 C 0.3313(5) -0.1763(8) 0.4614(5) 0.055(2) Uani 1 1 d . . .
H5 H 0.3475 -0.2016 0.4299 0.066 Uiso 1 1 calc R . .
C6 C 0.2540(5) -0.1871(8) 0.4581(4) 0.054(2) Uani 1 1 d . . .
H6 H 0.2097 -0.2217 0.4246 0.065 Uiso 1 1 calc R . .
C7 C 0.1843(4) -0.1296(6) 0.5320(4) 0.0332(18) Uani 1 1 d . . .
C8 C 0.1205(4) -0.2084(7) 0.5065(4) 0.046(2) Uani 1 1 d . . .
H8 H 0.1227 -0.2652 0.4792 0.055 Uiso 1 1 calc R . .
C12 C 0.1799(5) -0.0438(8) 0.5733(5) 0.062(3) Uani 1 1 d . . .
H12 H 0.2211 0.0093 0.5895 0.075 Uiso 1 1 calc R . .
C13 C 0.6828(4) -0.1114(6) 0.5816(4) 0.0370(19) Uani 1 1 d . . .
H13 H 0.6676 -0.1398 0.5394 0.044 Uiso 1 1 calc R . .
C14 C 0.6776(5) -0.0478(7) 0.6718(4) 0.046(2) Uani 1 1 d . . .
H14 H 0.6585 -0.0252 0.7020 0.055 Uiso 1 1 calc R . .
C15 C 0.7589(5) -0.0464(7) 0.6824(4) 0.048(2) Uani 1 1 d . . .
H15 H 0.8033 -0.0231 0.7204 0.058 Uiso 1 1 calc R . .
C16 C 0.8327(4) -0.0960(6) 0.6096(4) 0.0349(19) Uani 1 1 d . . .
C21 C 0.9005(5) -0.0206(7) 0.6405(4) 0.047(2) Uani 1 1 d . . .
H21 H 0.8997 0.0331 0.6700 0.057 Uiso 1 1 calc R . .
C20 C 0.9684(5) -0.0289(7) 0.6256(4) 0.048(2) Uani 1 1 d . . .
H20 H 1.0117 0.0201 0.6461 0.058 Uiso 1 1 calc R . .
C19 C 0.9732(4) -0.1089(6) 0.5805(4) 0.0334(18) Uani 1 1 d . . .
C18 C 0.9056(5) -0.1851(8) 0.5510(5) 0.058(3) Uani 1 1 d . . .
H18 H 0.9065 -0.2395 0.5219 0.070 Uiso 1 1 calc R . .
C17 C 0.8371(5) -0.1776(8) 0.5662(4) 0.053(2) Uani 1 1 d . . .
H17 H 0.7944 -0.2279 0.5468 0.064 Uiso 1 1 calc R . .
C11 C 0.1131(5) -0.0373(8) 0.5905(5) 0.062(3) Uani 1 1 d . . .
H11 H 0.1122 0.0183 0.6190 0.075 Uiso 1 1 calc R . .
C9 C 0.0530(5) -0.2019(7) 0.5220(4) 0.050(2) Uani 1 1 d . . .
H9 H 0.0116 -0.2545 0.5045 0.060 Uiso 1 1 calc R . .
C22 C 0.3156(5) 0.1803(7) 0.7281(4) 0.044(2) Uani 1 1 d . . .
H22 H 0.3307 0.1396 0.7667 0.053 Uiso 1 1 calc R . .
C23 C 0.3195(5) 0.2667(7) 0.6423(4) 0.046(2) Uani 1 1 d . . .
H23 H 0.3391 0.2944 0.6133 0.055 Uiso 1 1 calc R . .
C24 C 0.2397(5) 0.2799(7) 0.6354(4) 0.050(2) Uani 1 1 d . . .
H24 H 0.1971 0.3169 0.6016 0.060 Uiso 1 1 calc R . .
C25 C 0.1670(4) 0.2207(6) 0.7086(4) 0.036(2) Uani 1 1 d . . .
C30 C 0.1723(5) 0.1550(8) 0.7628(4) 0.050(2) Uani 1 1 d . . .
H30 H 0.2187 0.1128 0.7865 0.060 Uiso 1 1 calc R . .
C29 C 0.1059(5) 0.1538(7) 0.7812(4) 0.051(2) Uani 1 1 d . . .
H29 H 0.1107 0.1110 0.8172 0.061 Uiso 1 1 calc R . .
C28 C 0.0319(4) 0.2167(7) 0.7456(4) 0.0344(19) Uani 1 1 d . . .
C27 C 0.0279(5) 0.2810(7) 0.6901(4) 0.047(2) Uani 1 1 d . . .
H27 H -0.0191 0.3217 0.6655 0.057 Uiso 1 1 calc R . .
C26 C 0.0944(5) 0.2841(7) 0.6715(4) 0.047(2) Uani 1 1 d . . .
H26 H 0.0903 0.3268 0.6357 0.057 Uiso 1 1 calc R . .
C36 C 0.8900(5) 0.2817(7) 0.7341(4) 0.044(2) Uani 1 1 d . . .
H36 H 0.8882 0.3345 0.7032 0.053 Uiso 1 1 calc R . .
C31 C 0.6689(4) 0.1981(6) 0.7680(4) 0.038(2) Uani 1 1 d . . .
H31 H 0.6530 0.2388 0.7292 0.045 Uiso 1 1 calc R . .
C32 C 0.6650(5) 0.1035(7) 0.8507(4) 0.052(2) Uani 1 1 d . . .
H32 H 0.6456 0.0686 0.8779 0.062 Uiso 1 1 calc R . .
C33 C 0.7468(5) 0.1086(7) 0.8624(4) 0.051(2) Uani 1 1 d . . .
H33 H 0.7909 0.0782 0.8981 0.061 Uiso 1 1 calc R . .
C34 C 0.8229(4) 0.1884(6) 0.7969(4) 0.0343(19) Uani 1 1 d . . .
C35 C 0.8208(5) 0.2709(7) 0.7503(4) 0.048(2) Uani 1 1 d . . .
H35 H 0.7758 0.3173 0.7305 0.057 Uiso 1 1 calc R . .
O2W O 0.6382(9) 0.4180(11) 0.6520(8) 0.236(8) Uani 1 1 d . . .
O1W O 0.3858(12) 0.3683(17) 0.5159(10) 0.295(9) Uiso 1 1 d . . .
O7 O 0.1337(6) 0.5363(7) 0.4277(5) 0.114(3) Uani 1 1 d . . .
O8 O 0.0826(5) 0.4582(7) 0.5198(4) 0.064(3) Uani 0.708(12) 1 d P A 1
C40 C 0.1354(17) 0.472(3) 0.4841(16) 0.199(13) Uiso 0.708(12) 1 d PD A 1
O8' O 0.2605(13) 0.5015(19) 0.4104(11) 0.069(8) Uiso 0.292(12) 1 d P A 2
C40' C 0.2100(14) 0.4976(19) 0.4493(12) 0.038(8) Uiso 0.292(12) 1 d PD A 2
H2A H 0.6469 0.4565 0.6810 0.056 Uiso 1 1 d R . .
H2B H 0.5864 0.3849 0.6250 0.056 Uiso 1 1 d R . .
H1A H 0.4178 0.4212 0.5338 0.056 Uiso 1 1 d R . .
H1B H 0.3428 0.3822 0.5212 0.056 Uiso 1 1 d R . .
H40 H 0.2478 0.4535 0.4851 0.045 Uiso 1 1 d 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
C3 O5 Cu1 126.3(5) . 2_656 ?
C38 C37 C36 116.8(7) . . ?
C38 C37 C28 121.5(7) . 1_655 ?
C36 C37 C28 121.6(7) . 1_655 ?
C39 C38 C37 122.1(7) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C34 C39 C38 119.8(8) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C9 C10 C11 117.4(7) . . ?
C9 C10 C19 121.4(7) . 1_455 ?
C11 C10 C19 121.2(7) . 1_455 ?
N1 Cu2 N3 171.5(3) . . ?
N1 Cu2 O1 92.9(2) . . ?
N3 Cu2 O1 90.5(2) . . ?
N1 Cu2 O3 88.0(2) . . ?
N3 Cu2 O3 89.8(2) . . ?
O1 Cu2 O3 172.0(2) . . ?
N1 Cu2 O1 94.5(2) . 3_656 ?
N3 Cu2 O1 93.9(2) . 3_656 ?
O1 Cu2 O1 78.07(19) . 3_656 ?
O3 Cu2 O1 93.97(19) . 3_656 ?
N7 Cu1 O6 87.1(2) . . ?
N7 Cu1 N5 175.8(3) . . ?
O6 Cu1 N5 89.9(2) . . ?
N7 Cu1 O5 92.1(2) . 2_646 ?
O6 Cu1 O5 178.86(19) . 2_646 ?
N5 Cu1 O5 90.8(2) . 2_646 ?
N7 Cu1 O2 90.5(2) . . ?
O6 Cu1 O2 91.57(19) . . ?
N5 Cu1 O2 92.6(2) . . ?
O5 Cu1 O2 87.56(19) 2_646 . ?
C2 O3 Cu2 105.4(5) . . ?
C1 O1 Cu2 116.7(5) . . ?
C1 O1 Cu2 141.3(5) . 3_656 ?
Cu2 O1 Cu2 101.93(19) . 3_656 ?
C1 O2 Cu1 127.9(5) . . ?
C3 O6 Cu1 124.2(5) . . ?
C4 N1 C5 105.0(6) . . ?
C4 N1 Cu2 128.2(5) . . ?
C5 N1 Cu2 126.2(5) . . ?
C4 N2 C6 106.6(6) . . ?
C4 N2 C7 127.0(6) . . ?
C6 N2 C7 126.4(6) . . ?
C13 N3 C14 104.7(6) . . ?
C13 N3 Cu2 125.4(5) . . ?
C14 N3 Cu2 129.6(5) . . ?
C13 N4 C15 106.5(6) . . ?
C13 N4 C16 125.9(6) . . ?
C15 N4 C16 127.6(6) . . ?
C22 N5 C23 107.1(6) . . ?
C22 N5 Cu1 123.8(5) . . ?
C23 N5 Cu1 128.4(5) . . ?
C22 N6 C24 106.6(6) . . ?
C22 N6 C25 126.0(7) . . ?
C24 N6 C25 127.3(6) . . ?
C31 N7 C32 106.2(6) . . ?
C31 N7 Cu1 124.5(5) . . ?
C32 N7 Cu1 129.2(5) . . ?
C31 N8 C33 106.1(6) . . ?
C31 N8 C34 127.2(6) . . ?
C33 N8 C34 126.5(6) . . ?
O4 C2 O3 125.4(8) . . ?
O4 C2 H2 117.3 . . ?
O3 C2 H2 117.3 . . ?
O2 C1 O1 125.5(7) . . ?
O2 C1 H1 117.3 . . ?
O1 C1 H1 117.3 . . ?
O6 C3 O5 125.2(6) . . ?
O6 C3 H3 117.4 . . ?
O5 C3 H3 117.4 . . ?
N1 C4 N2 111.5(7) . . ?
N1 C4 H4 124.2 . . ?
N2 C4 H4 124.2 . . ?
C6 C5 N1 109.1(8) . . ?
C6 C5 H5 125.5 . . ?
N1 C5 H5 125.5 . . ?
C5 C6 N2 107.7(7) . . ?
C5 C6 H6 126.1 . . ?
N2 C6 H6 126.1 . . ?
C12 C7 C8 119.0(7) . . ?
C12 C7 N2 120.9(6) . . ?
C8 C7 N2 120.1(7) . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C7 C12 C11 121.1(7) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N4 C13 N3 112.8(7) . . ?
N4 C13 H13 123.6 . . ?
N3 C13 H13 123.6 . . ?
C15 C14 N3 109.1(7) . . ?
C15 C14 H14 125.4 . . ?
N3 C14 H14 125.4 . . ?
C14 C15 N4 106.9(7) . . ?
C14 C15 H15 126.5 . . ?
N4 C15 H15 126.5 . . ?
C17 C16 C21 118.3(7) . . ?
C17 C16 N4 121.6(7) . . ?
C21 C16 N4 120.1(7) . . ?
C20 C21 C16 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C21 C20 C19 123.0(7) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C19 C18 116.7(7) . . ?
C20 C19 C10 122.5(7) . 1_655 ?
C18 C19 C10 120.8(7) . 1_655 ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C8 C9 C10 121.5(7) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
N5 C22 N6 110.6(7) . . ?
N5 C22 H22 124.7 . . ?
N6 C22 H22 124.7 . . ?
C24 C23 N5 109.6(7) . . ?
C24 C23 H23 125.2 . . ?
N5 C23 H23 125.2 . . ?
C23 C24 N6 106.1(7) . . ?
C23 C24 H24 127.0 . . ?
N6 C24 H24 127.0 . . ?
C30 C25 C26 119.7(7) . . ?
C30 C25 N6 120.3(7) . . ?
C26 C25 N6 120.1(7) . . ?
C25 C30 C29 120.1(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C29 C28 122.2(8) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C27 C28 C29 116.4(7) . . ?
C27 C28 C37 122.7(7) . 1_455 ?
C29 C28 C37 120.9(7) . 1_455 ?
C28 C27 C26 122.1(7) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C37 C36 C35 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N7 C31 N8 111.3(7) . . ?
N7 C31 H31 124.4 . . ?
N8 C31 H31 124.4 . . ?
C33 C32 N7 109.7(7) . . ?
C33 C32 H32 125.1 . . ?
N7 C32 H32 125.1 . . ?
C32 C33 N8 106.7(7) . . ?
C32 C33 H33 126.7 . . ?
N8 C33 H33 126.7 . . ?
C39 C34 C35 120.4(7) . . ?
C39 C34 N8 119.5(7) . . ?
C35 C34 N8 120.0(6) . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
H2A O2W H2B 125.4 . . ?
H1A O1W H1B 105.9 . . ?
C40' O7 C40 82.9(12) . . ?
O7 C40 O8 138(2) . . ?
O7 C40' O8' 125(2) . . ?
O7 C40' H410 138.4 . . ?
O8' C40' H40 96.3 . . ?
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
O5 C3 1.290(8) . ?
O5 Cu1 2.096(5) 2_656 ?
C37 C38 1.453(11) . ?
C37 C36 1.453(10) . ?
C37 C28 1.528(10) 1_655 ?
C38 C39 1.436(10) . ?
C38 H38 0.9300 . ?
C39 C34 1.429(10) . ?
C39 H39 0.9300 . ?
C10 C9 1.429(10) . ?
C10 C11 1.439(10) . ?
C10 C19 1.551(10) 1_455 ?
Cu2 N1 2.036(6) . ?
Cu2 N3 2.044(6) . ?
Cu2 O1 2.071(5) . ?
Cu2 O3 2.073(5) . ?
Cu2 O1 2.418(5) 3_656 ?
Cu1 N7 2.078(6) . ?
Cu1 O6 2.089(5) . ?
Cu1 N5 2.090(6) . ?
Cu1 O5 2.096(5) 2_646 ?
Cu1 O2 2.434(5) . ?
O3 C2 1.314(10) . ?
O4 C2 1.266(10) . ?
O1 C1 1.314(9) . ?
O1 Cu2 2.418(5) 3_656 ?
O2 C1 1.273(9) . ?
O6 C3 1.281(8) . ?
N1 C4 1.375(9) . ?
N1 C5 1.421(10) . ?
N2 C4 1.378(9) . ?
N2 C6 1.403(10) . ?
N2 C7 1.495(9) . ?
N3 C13 1.370(9) . ?
N3 C14 1.422(10) . ?
N4 C13 1.361(9) . ?
N4 C15 1.418(10) . ?
N4 C16 1.479(9) . ?
N5 C22 1.350(9) . ?
N5 C23 1.410(10) . ?
N6 C22 1.413(9) . ?
N6 C24 1.429(10) . ?
N6 C25 1.497(9) . ?
N7 C31 1.361(9) . ?
N7 C32 1.399(10) . ?
N8 C31 1.398(9) . ?
N8 C33 1.419(10) . ?
N8 C34 1.497(9) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.385(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.410(11) . ?
C7 C8 1.412(10) . ?
C8 C9 1.418(10) . ?
C8 H8 0.9300 . ?
C12 C11 1.432(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.395(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.410(11) . ?
C16 C21 1.443(10) . ?
C21 C20 1.418(10) . ?
C21 H21 0.9300 . ?
C20 C19 1.428(10) . ?
C20 H20 0.9300 . ?
C19 C18 1.443(10) . ?
C19 C10 1.551(10) 1_655 ?
C18 C17 1.431(10) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.404(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.420(11) . ?
C25 C26 1.439(10) . ?
C30 C29 1.439(11) . ?
C30 H30 0.9300 . ?
C29 C28 1.446(11) . ?
C29 H29 0.9300 . ?
C28 C27 1.444(11) . ?
C28 C37 1.528(10) 1_455 ?
C27 C26 1.445(10) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C36 C35 1.462(10) . ?
C36 H36 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.398(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.430(11) . ?
C35 H35 0.9300 . ?
O2W H2A 0.7580 . ?
O2W H2B 0.9595 . ?
O1W H1A 0.8373 . ?
O1W H1B 0.8590 . ?
O7 C40' 1.34(2) . ?
O7 C40 1.47(3) . ?
O8 C40 1.51(2) . ?
O8' C40' 1.52(3) . ?
C40' H40 0.9601 . ?
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
C36 C37 C38 C39 2.1(11) . . . . ?
C28 C37 C38 C39 -175.4(7) 1_655 . . . ?
C37 C38 C39 C34 -0.1(12) . . . . ?
N1 Cu2 O3 C2 -81.7(5) . . . . ?
N3 Cu2 O3 C2 90.1(5) . . . . ?
O1 Cu2 O3 C2 -178.0(13) . . . . ?
O1 Cu2 O3 C2 -176.0(5) 3_656 . . . ?
N1 Cu2 O1 C1 83.7(5) . . . . ?
N3 Cu2 O1 C1 -88.5(5) . . . . ?
O3 Cu2 O1 C1 180(77) . . . . ?
O1 Cu2 O1 C1 177.6(6) 3_656 . . . ?
N1 Cu2 O1 Cu2 -93.9(2) . . . 3_656 ?
N3 Cu2 O1 Cu2 93.8(2) . . . 3_656 ?
O3 Cu2 O1 Cu2 2.0(16) . . . 3_656 ?
O1 Cu2 O1 Cu2 0.0 3_656 . . 3_656 ?
N7 Cu1 O2 C1 -92.4(6) . . . . ?
O6 Cu1 O2 C1 -5.2(6) . . . . ?
N5 Cu1 O2 C1 84.8(6) . . . . ?
O5 Cu1 O2 C1 175.6(6) 2_646 . . . ?
N7 Cu1 O6 C3 -102.8(6) . . . . ?
N5 Cu1 O6 C3 74.2(6) . . . . ?
O5 Cu1 O6 C3 -152(11) 2_646 . . . ?
O2 Cu1 O6 C3 166.8(6) . . . . ?
N3 Cu2 N1 C4 40(2) . . . . ?
O1 Cu2 N1 C4 -73.3(7) . . . . ?
O3 Cu2 N1 C4 114.7(7) . . . . ?
O1 Cu2 N1 C4 -151.5(6) 3_656 . . . ?
N3 Cu2 N1 C5 -130.3(16) . . . . ?
O1 Cu2 N1 C5 116.4(6) . . . . ?
O3 Cu2 N1 C5 -55.7(7) . . . . ?
O1 Cu2 N1 C5 38.1(7) 3_656 . . . ?
N1 Cu2 N3 C13 143.4(16) . . . . ?
O1 Cu2 N3 C13 -103.1(6) . . . . ?
O3 Cu2 N3 C13 68.9(6) . . . . ?
O1 Cu2 N3 C13 -25.0(6) 3_656 . . . ?
N1 Cu2 N3 C14 -44(2) . . . . ?
O1 Cu2 N3 C14 69.5(7) . . . . ?
O3 Cu2 N3 C14 -118.5(7) . . . . ?
O1 Cu2 N3 C14 147.6(6) 3_656 . . . ?
N7 Cu1 N5 C22 -92(3) . . . . ?
O6 Cu1 N5 C22 -138.2(6) . . . . ?
O5 Cu1 N5 C22 42.6(6) 2_646 . . . ?
O2 Cu1 N5 C22 130.2(6) . . . . ?
N7 Cu1 N5 C23 77(4) . . . . ?
O6 Cu1 N5 C23 31.1(7) . . . . ?
O5 Cu1 N5 C23 -148.1(6) 2_646 . . . ?
O2 Cu1 N5 C23 -60.5(6) . . . . ?
O6 Cu1 N7 C31 -34.5(6) . . . . ?
N5 Cu1 N7 C31 -81(4) . . . . ?
O5 Cu1 N7 C31 144.7(6) 2_646 . . . ?
O2 Cu1 N7 C31 57.1(6) . . . . ?
O6 Cu1 N7 C32 148.4(7) . . . . ?
N5 Cu1 N7 C32 102(3) . . . . ?
O5 Cu1 N7 C32 -32.5(7) 2_646 . . . ?
O2 Cu1 N7 C32 -120.1(7) . . . . ?
Cu2 O3 C2 O4 -4.1(10) . . . . ?
Cu1 O2 C1 O1 172.8(5) . . . . ?
Cu2 O1 C1 O2 -1.6(10) . . . . ?
Cu2 O1 C1 O2 174.6(5) 3_656 . . . ?
Cu1 O6 C3 O5 169.2(5) . . . . ?
Cu1 O5 C3 O6 174.9(5) 2_656 . . . ?
C5 N1 C4 N2 1.0(9) . . . . ?
Cu2 N1 C4 N2 -171.0(5) . . . . ?
C6 N2 C4 N1 -0.4(9) . . . . ?
C7 N2 C4 N1 178.4(7) . . . . ?
C4 N1 C5 C6 -1.2(10) . . . . ?
Cu2 N1 C5 C6 170.9(6) . . . . ?
N1 C5 C6 N2 1.0(10) . . . . ?
C4 N2 C6 C5 -0.4(10) . . . . ?
C7 N2 C6 C5 -179.2(7) . . . . ?
C4 N2 C7 C12 26.5(12) . . . . ?
C6 N2 C7 C12 -154.9(9) . . . . ?
C4 N2 C7 C8 -154.4(8) . . . . ?
C6 N2 C7 C8 24.2(12) . . . . ?
C12 C7 C8 C9 -0.1(13) . . . . ?
N2 C7 C8 C9 -179.2(7) . . . . ?
C8 C7 C12 C11 1.4(14) . . . . ?
N2 C7 C12 C11 -179.6(8) . . . . ?
C15 N4 C13 N3 0.1(9) . . . . ?
C16 N4 C13 N3 -176.8(6) . . . . ?
C14 N3 C13 N4 0.1(8) . . . . ?
Cu2 N3 C13 N4 174.2(5) . . . . ?
C13 N3 C14 C15 -0.2(9) . . . . ?
Cu2 N3 C14 C15 -174.0(5) . . . . ?
N3 C14 C15 N4 0.2(9) . . . . ?
C13 N4 C15 C14 -0.2(9) . . . . ?
C16 N4 C15 C14 176.6(7) . . . . ?
C13 N4 C16 C17 -32.0(11) . . . . ?
C15 N4 C16 C17 151.8(8) . . . . ?
C13 N4 C16 C21 148.3(8) . . . . ?
C15 N4 C16 C21 -27.8(12) . . . . ?
C17 C16 C21 C20 1.2(13) . . . . ?
N4 C16 C21 C20 -179.1(7) . . . . ?
C16 C21 C20 C19 0.4(14) . . . . ?
C21 C20 C19 C18 -1.5(13) . . . . ?
C21 C20 C19 C10 179.3(8) . . . 1_655 ?
C20 C19 C18 C17 1.1(13) . . . . ?
C10 C19 C18 C17 -179.7(8) 1_655 . . . ?
C21 C16 C17 C18 -1.6(13) . . . . ?
N4 C16 C17 C18 178.7(8) . . . . ?
C19 C18 C17 C16 0.4(14) . . . . ?
C7 C12 C11 C10 -2.3(15) . . . . ?
C9 C10 C11 C12 1.8(14) . . . . ?
C19 C10 C11 C12 -178.4(8) 1_455 . . . ?
C7 C8 C9 C10 -0.2(13) . . . . ?
C11 C10 C9 C8 -0.6(13) . . . . ?
C19 C10 C9 C8 179.6(7) 1_455 . . . ?
C23 N5 C22 N6 -0.4(9) . . . . ?
Cu1 N5 C22 N6 170.8(5) . . . . ?
C24 N6 C22 N5 0.6(9) . . . . ?
C25 N6 C22 N5 -176.2(6) . . . . ?
C22 N5 C23 C24 0.0(9) . . . . ?
Cu1 N5 C23 C24 -170.7(6) . . . . ?
N5 C23 C24 N6 0.4(9) . . . . ?
C22 N6 C24 C23 -0.6(9) . . . . ?
C25 N6 C24 C23 176.2(7) . . . . ?
C22 N6 C25 C30 -8.7(11) . . . . ?
C24 N6 C25 C30 175.1(8) . . . . ?
C22 N6 C25 C26 170.5(7) . . . . ?
C24 N6 C25 C26 -5.6(12) . . . . ?
C26 C25 C30 C29 -1.2(12) . . . . ?
N6 C25 C30 C29 178.0(7) . . . . ?
C25 C30 C29 C28 0.8(13) . . . . ?
C30 C29 C28 C27 0.3(12) . . . . ?
C30 C29 C28 C37 178.5(7) . . . 1_455 ?
C29 C28 C27 C26 -1.0(12) . . . . ?
C37 C28 C27 C26 -179.1(7) 1_455 . . . ?
C30 C25 C26 C27 0.5(12) . . . . ?
N6 C25 C26 C27 -178.7(7) . . . . ?
C28 C27 C26 C25 0.6(13) . . . . ?
C38 C37 C36 C35 -1.5(11) . . . . ?
C28 C37 C36 C35 176.0(7) 1_655 . . . ?
C32 N7 C31 N8 0.5(9) . . . . ?
Cu1 N7 C31 N8 -177.2(5) . . . . ?
C33 N8 C31 N7 -0.3(9) . . . . ?
C34 N8 C31 N7 174.1(6) . . . . ?
C31 N7 C32 C33 -0.4(9) . . . . ?
Cu1 N7 C32 C33 177.2(6) . . . . ?
N7 C32 C33 N8 0.2(10) . . . . ?
C31 N8 C33 C32 0.1(9) . . . . ?
C34 N8 C33 C32 -174.4(7) . . . . ?
C38 C39 C34 C35 -2.7(12) . . . . ?
C38 C39 C34 N8 174.9(7) . . . . ?
C31 N8 C34 C39 -157.1(7) . . . . ?
C33 N8 C34 C39 16.3(12) . . . . ?
C31 N8 C34 C35 20.5(11) . . . . ?
C33 N8 C34 C35 -166.1(8) . . . . ?
C39 C34 C35 C36 3.2(12) . . . . ?
N8 C34 C35 C36 -174.4(7) . . . . ?
C37 C36 C35 C34 -1.1(12) . . . . ?
C40' O7 C40 O8 171(3) . . . . ?
C40 O7 C40' O8' 166(2) . . . . ?
