#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216482.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_7216482
loop_
_publ_author_name
'Wu, Shu-Ting'
'Tang, Hong-Liang'
'Lu, Shu-Mei'
'Ye, Qiao-Yan'
'Huang, Xi-He'
'Huang, Chang-Cang'
'Hu, Xiao-Lin'
'Zheng, Shou-Tian'
_publ_section_title
;
 Delicate modulated assembly of a new kind of trinuclear copper(ii) motif
 governed by N-containing agents
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9792
_journal_paper_doi               10.1039/C4CE00898G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C41.5 H51.5 Cu3 N10.5 O11.5'
_chemical_formula_weight         1072.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.329(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.720(3)
_cell_length_b                   8.6534(5)
_cell_length_c                   28.881(2)
_cell_measurement_reflns_used    7898
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.39
_cell_volume                     8999.6(11)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+130.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6183
_reflns_number_total             7898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00898g2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216478--7216482.cif.
;
_cod_original_cell_volume        8999.6(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C41.50 H51.50 Cu3 N10.50 O11.50'
_cod_database_code               7216482
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'
'-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
Cu1 Cu 0.12917(2) 0.97300(8) 0.32318(3) 0.02061(19) Uani 1 1 d .
Cu2 Cu 0.086568(18) 0.88220(8) 0.14455(3) 0.01766(19) Uani 1 1 d .
Cu3 Cu 0.112515(18) 0.89683(8) 0.00815(3) 0.01568(18) Uani 1 1 d .
O1 O 0.11467(12) 0.8007(4) 0.34926(15) 0.0233(9) Uani 1 1 d .
O2 O 0.06904(11) 0.7424(5) 0.17962(15) 0.0219(9) Uani 1 1 d .
O3 O 0.13877(11) 1.1456(4) 0.28729(15) 0.0200(9) Uani 1 1 d .
O4 O 0.15681(10) 0.9089(5) 0.07956(15) 0.0213(9) Uani 1 1 d .
O5 O 0.04658(10) 0.8298(5) 0.07410(15) 0.0197(9) Uani 1 1 d .
O6 O 0.06854(10) 0.8406(4) -0.05617(15) 0.0181(8) Uani 1 1 d .
N1 N 0.10723(12) 0.8874(5) 0.25285(18) 0.0173(10) Uani 1 1 d .
N2 N 0.11151(12) 0.9795(5) 0.21562(18) 0.0158(10) Uani 1 1 d .
N3 N 0.11358(12) 0.9108(5) 0.10568(18) 0.0177(10) Uani 1 1 d .
N4 N 0.08856(12) 0.8970(6) 0.04969(18) 0.0185(10) Uani 1 1 d .
N5 N 0.20563(13) 0.8709(6) -0.01712(19) 0.0193(10) Uani 1 1 d .
N6 N 0.16463(13) 0.6538(5) -0.06365(18) 0.0175(10) Uani 1 1 d .
N7 N 0.14370(12) 0.8595(5) -0.02683(18) 0.0151(10) Uani 1 1 d .
N8 N 0.15027(13) 0.9114(5) -0.10563(19) 0.0192(10) Uani 1 1 d .
C1 C 0.09213(15) 0.6873(6) 0.3202(2) 0.0192(12) Uani 1 1 d .
C2 C 0.07762(15) 0.6643(6) 0.2640(2) 0.0178(12) Uani 1 1 d .
C3 C 0.05458(16) 0.5357(7) 0.2390(3) 0.0258(14) Uani 1 1 d .
H3A H 0.0451 0.5201 0.2017 0.031 Uiso 1 1 calc R
C4 C 0.04529(17) 0.4323(8) 0.2661(3) 0.0275(14) Uani 1 1 d .
H4A H 0.0297 0.3466 0.2479 0.033 Uiso 1 1 calc R
C5 C 0.05914(16) 0.4545(7) 0.3212(3) 0.0264(14) Uani 1 1 d .
H5A H 0.0530 0.3835 0.3406 0.032 Uiso 1 1 calc R
C6 C 0.08152(16) 0.5789(7) 0.3468(2) 0.0240(13) Uani 1 1 d .
H6A H 0.0903 0.5931 0.3839 0.029 Uiso 1 1 calc R
C7 C 0.13618(15) 1.2221(6) 0.2059(2) 0.0167(12) Uani 1 1 d .
C8 C 0.16025(14) 1.1779(7) 0.1880(2) 0.0171(12) Uani 1 1 d .
C9 C 0.16507(16) 1.2805(7) 0.1542(2) 0.0229(13) Uani 1 1 d .
H9A H 0.1807 1.2523 0.1405 0.028 Uiso 1 1 calc R
C10 C 0.14733(17) 1.4215(7) 0.1407(2) 0.0267(14) Uani 1 1 d .
H10A H 0.1504 1.4886 0.1172 0.032 Uiso 1 1 calc R
C11 C 0.12519(17) 1.4661(7) 0.1609(2) 0.0266(14) Uani 1 1 d .
H11A H 0.1138 1.5652 0.1523 0.032 Uiso 1 1 calc R
C12 C 0.11929(16) 1.3683(7) 0.1936(2) 0.0226(13) Uani 1 1 d .
H12A H 0.1040 1.3994 0.2076 0.027 Uiso 1 1 calc R
C13 C 0.17862(15) 0.9136(7) 0.1735(2) 0.0171(12) Uani 1 1 d .
C14 C 0.18238(14) 1.0359(7) 0.2076(2) 0.0167(12) Uani 1 1 d .
C15 C 0.20991(16) 1.0231(7) 0.2615(2) 0.0221(13) Uani 1 1 d .
H15A H 0.2124 1.1024 0.2858 0.027 Uiso 1 1 calc R
C16 C 0.23350(16) 0.8986(8) 0.2802(2) 0.0265(14) Uani 1 1 d .
H16A H 0.2520 0.8930 0.3171 0.032 Uiso 1 1 calc R
C17 C 0.23040(18) 0.7809(8) 0.2456(3) 0.0307(15) Uani 1 1 d .
H17A H 0.2469 0.6953 0.2584 0.037 Uiso 1 1 calc R
C18 C 0.20284(16) 0.7899(7) 0.1918(2) 0.0246(13) Uani 1 1 d .
H18A H 0.2007 0.7105 0.1677 0.030 Uiso 1 1 calc R
C19 C 0.03527(15) 0.8268(6) -0.0617(2) 0.0173(12) Uani 1 1 d .
C20 C 0.02691(15) 0.8294(6) -0.0193(2) 0.0163(12) Uani 1 1 d .
C21 C -0.01006(16) 0.8083(7) -0.0320(2) 0.0212(13) Uani 1 1 d .
H21A H -0.0154 0.8088 -0.0037 0.025 Uiso 1 1 calc R
C22 C -0.03868(16) 0.7871(7) -0.0835(2) 0.0229(13) Uani 1 1 d .
H22A H -0.0634 0.7740 -0.0907 0.027 Uiso 1 1 calc R
C23 C -0.03089(16) 0.7851(7) -0.1253(2) 0.0224(13) Uani 1 1 d .
H23A H -0.0504 0.7705 -0.1612 0.027 Uiso 1 1 calc R
C24 C 0.00497(16) 0.8042(7) -0.1142(2) 0.0217(13) Uani 1 1 d .
H24A H 0.0096 0.8021 -0.1432 0.026 Uiso 1 1 calc R
C25 C 0.08482(14) 0.7685(7) 0.2304(2) 0.0169(12) Uani 1 1 d .
C26 C 0.12884(14) 1.1100(6) 0.2389(2) 0.0168(12) Uani 1 1 d .
C27 C 0.14784(15) 0.9126(7) 0.1159(2) 0.0185(12) Uani 1 1 d .
C28 C 0.05499(15) 0.8536(6) 0.0371(2) 0.0163(12) Uani 1 1 d .
C29 C 0.14263(15) 0.6899(6) -0.0386(2) 0.0172(12) Uani 1 1 d .
H29A H 0.1524 0.6308 -0.0048 0.021 Uiso 1 1 calc R
H29B H 0.1166 0.6578 -0.0628 0.021 Uiso 1 1 calc R
C30 C 0.20306(16) 0.7023(7) -0.0278(2) 0.0205(12) Uani 1 1 d .
H30A H 0.2182 0.6760 -0.0444 0.025 Uiso 1 1 calc R
H30B H 0.2133 0.6454 0.0065 0.025 Uiso 1 1 calc R
C31 C 0.18348(15) 0.9036(7) 0.0079(2) 0.0181(12) Uani 1 1 d .
H31A H 0.1850 1.0153 0.0161 0.022 Uiso 1 1 calc R
H31B H 0.1940 0.8464 0.0422 0.022 Uiso 1 1 calc R
C32 C 0.12851(16) 0.9438(7) -0.0788(2) 0.0176(12) Uani 1 1 d .
H32A H 0.1024 0.9127 -0.1028 0.021 Uiso 1 1 calc R
H32B H 0.1289 1.0563 -0.0722 0.021 Uiso 1 1 calc R
C33 C 0.14917(16) 0.7388(6) -0.1143(2) 0.0169(12) Uani 1 1 d .
H33A H 0.1232 0.7060 -0.1384 0.020 Uiso 1 1 calc R
H33B H 0.1635 0.7134 -0.1321 0.020 Uiso 1 1 calc R
C34 C 0.19031(15) 0.9546(7) -0.0675(2) 0.0193(12) Uani 1 1 d .
H34A H 0.2052 0.9318 -0.0846 0.023 Uiso 1 1 calc R
H34B H 0.1919 1.0670 -0.0603 0.023 Uiso 1 1 calc R
O1S O 0.0646(2) 1.0855(9) 0.3029(3) 0.0254(19) Uani 0.50 1 d P
O2S O 0.18991(14) 0.8460(6) 0.3497(2) 0.0417(12) Uani 1 1 d .
O3S O 0.10411(11) 1.1683(4) -0.00871(16) 0.0219(9) Uani 1 1 d .
N1S N 0.0125(3) 0.9430(11) 0.2526(5) 0.027(2) Uani 0.50 1 d P
N2S N 0.21112(16) 0.6052(8) 0.3444(2) 0.0420(15) Uani 1 1 d .
N3S N 0.05575(13) 1.3401(6) -0.0416(2) 0.0234(11) Uani 1 1 d .
C1S C 0.0411(3) 1.0298(15) 0.2601(5) 0.024(3) Uani 0.50 1 d P
H1SA H 0.0434 1.0503 0.2296 0.029 Uiso 0.50 1 calc PR
C2S C 0.0115(2) 0.8830(10) 0.2989(4) 0.045(2) Uani 1 1 d .
H2SA H 0.008(2) 0.766(12) 0.298(3) 0.067 Uiso 1 1 d .
H2SB H 0.043(2) 0.912(10) 0.319(3) 0.067 Uiso 1 1 d .
H2SC H 0.006(3) 0.908(12) 0.319(4) 0.067 Uiso 1 1 d .
C3S C 0.1872(2) 0.7253(9) 0.3246(3) 0.0452(19) Uani 1 1 d .
H3SA H 0.1668 0.7169 0.2890 0.054 Uiso 1 1 calc R
C4S C 0.2415(2) 0.6107(10) 0.3984(3) 0.051(2) Uani 1 1 d .
H4SA H 0.2402 0.7066 0.4154 0.077 Uiso 1 1 calc R
H4SB H 0.2649 0.6075 0.3984 0.077 Uiso 1 1 calc R
H4SC H 0.2401 0.5219 0.4184 0.077 Uiso 1 1 calc R
C5S C 0.2092(2) 0.4742(10) 0.3141(4) 0.065(3) Uani 1 1 d .
H5SA H 0.1875 0.4826 0.2779 0.098 Uiso 1 1 calc R
H5SB H 0.2070 0.3809 0.3316 0.098 Uiso 1 1 calc R
H5SC H 0.2318 0.4679 0.3116 0.098 Uiso 1 1 calc R
C6S C 0.07127(17) 1.2057(7) -0.0410(2) 0.0231(13) Uani 1 1 d .
H6SA H 0.0561 1.1316 -0.0673 0.028 Uiso 1 1 calc R
C7S C 0.01751(18) 1.3755(8) -0.0823(3) 0.0372(17) Uani 1 1 d .
H7SA H 0.0068 1.2877 -0.1068 0.056 Uiso 1 1 calc R
H7SB H 0.0171 1.4673 -0.1024 0.056 Uiso 1 1 calc R
H7SC H 0.0029 1.3952 -0.0648 0.056 Uiso 1 1 calc R
C8S C 0.0760(2) 1.4579(8) -0.0017(3) 0.0396(18) Uani 1 1 d .
H8SA H 0.1011 1.4205 0.0234 0.059 Uiso 1 1 calc R
H8SB H 0.0631 1.4810 0.0179 0.059 Uiso 1 1 calc R
H8SC H 0.0776 1.5518 -0.0195 0.059 Uiso 1 1 calc R
O1W O 0.17266(13) 0.3300(5) -0.05931(18) 0.0337(11) Uani 1 1 d D
H1WC H 0.1545(11) 0.291(6) -0.0841(18) 0.040 Uiso 1 1 d D
H1WD H 0.1731(16) 0.4230(14) -0.057(3) 0.040 Uiso 1 1 d D
O2W O 0.17408(13) 0.3217(6) 0.03720(19) 0.0390(12) Uani 1 1 d D
H2WC H 0.1540(10) 0.292(8) 0.031(2) 0.047 Uiso 1 1 d D
H2WD H 0.1775(16) 0.328(10) 0.0123(16) 0.047 Uiso 1 1 d D
O3W O 0.23547(17) 0.5233(7) 0.0953(2) 0.0552(15) Uani 1 1 d D
H3WC H 0.2154(9) 0.482(7) 0.083(3) 0.066 Uiso 1 1 d D
H3WD H 0.2545(10) 0.473(7) 0.109(4) 0.066 Uiso 1 1 d D
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
O1 Cu1 N1 92.27(18) . .
O1 Cu1 O3 172.82(17) . .
N1 Cu1 O3 81.37(18) . .
O1 Cu1 N8 92.70(17) . 6_576
N1 Cu1 N8 173.4(2) . 6_576
O3 Cu1 N8 93.40(17) . 6_576
O5 Cu2 O2 92.92(16) . .
O5 Cu2 N2 157.89(17) . .
O2 Cu2 N2 82.07(17) . .
O5 Cu2 N3 82.34(17) . .
O2 Cu2 N3 148.33(18) . .
N2 Cu2 N3 112.91(18) . .
O6 Cu3 N4 93.50(17) . .
O6 Cu3 O4 167.31(17) . .
N4 Cu3 O4 81.57(17) . .
O6 Cu3 N7 91.01(17) . .
N4 Cu3 N7 168.48(19) . .
O4 Cu3 N7 91.80(17) . .
O6 Cu3 O3S 94.73(15) . .
N4 Cu3 O3S 93.31(18) . .
O4 Cu3 O3S 97.21(16) . .
N7 Cu3 O3S 96.88(16) . .
C1 O1 Cu1 126.6(4) . .
C25 O2 Cu2 111.9(4) . .
C26 O3 Cu1 110.6(3) . .
C27 O4 Cu3 110.7(3) . .
C28 O5 Cu2 112.5(3) . .
C19 O6 Cu3 125.4(3) . .
C25 N1 N2 113.2(4) . .
C25 N1 Cu1 131.8(4) . .
N2 N1 Cu1 114.3(3) . .
C26 N2 N1 109.7(4) . .
C26 N2 Cu2 139.6(4) . .
N1 N2 Cu2 110.4(3) . .
C27 N3 N4 110.5(5) . .
C27 N3 Cu2 138.5(4) . .
N4 N3 Cu2 109.6(3) . .
C28 N4 N3 114.1(5) . .
C28 N4 Cu3 130.5(4) . .
N3 N4 Cu3 113.5(3) . .
C34 N5 C31 109.3(4) . .
C34 N5 C30 109.4(4) . .
C31 N5 C30 107.3(4) . .
C29 N6 C30 109.1(4) . .
C29 N6 C33 108.5(4) . .
C30 N6 C33 109.5(4) . .
C31 N7 C32 108.4(4) . .
C31 N7 C29 107.3(4) . .
C32 N7 C29 107.5(4) . .
C31 N7 Cu3 113.5(3) . .
C32 N7 Cu3 111.6(3) . .
C29 N7 Cu3 108.3(3) . .
C32 N8 C33 107.3(4) . .
C32 N8 C34 108.3(4) . .
C33 N8 C34 107.2(4) . .
C32 N8 Cu1 111.4(3) . 6_575
C33 N8 Cu1 110.8(3) . 6_575
C34 N8 Cu1 111.6(3) . 6_575
O1 C1 C6 117.6(5) . .
O1 C1 C2 125.4(5) . .
C6 C1 C2 117.0(5) . .
C3 C2 C1 118.6(5) . .
C3 C2 C25 117.6(5) . .
C1 C2 C25 123.8(5) . .
C4 C3 C2 122.8(6) . .
C4 C3 H3A 118.6 . .
C2 C3 H3A 118.6 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 119.8(6) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
C5 C6 C1 122.7(6) . .
C5 C6 H6A 118.6 . .
C1 C6 H6A 118.6 . .
C8 C7 C12 121.1(5) . .
C8 C7 C26 118.4(5) . .
C12 C7 C26 120.5(5) . .
C7 C8 C9 117.8(5) . .
C7 C8 C14 121.0(5) . .
C9 C8 C14 121.0(5) . .
C10 C9 C8 120.7(6) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C11 C10 C9 120.7(6) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 120.6(6) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C11 C12 C7 119.1(6) . .
C11 C12 H12A 120.5 . .
C7 C12 H12A 120.5 . .
C18 C13 C14 121.0(5) . .
C18 C13 C27 118.1(5) . .
C14 C13 C27 120.8(5) . .
C15 C14 C13 117.5(5) . .
C15 C14 C8 120.0(5) . .
C13 C14 C8 122.4(5) . .
C16 C15 C14 121.6(6) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 120.3(6) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C16 C17 C18 119.2(6) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C13 C18 C17 120.3(6) . .
C13 C18 H18A 119.9 . .
C17 C18 H18A 119.9 . .
O6 C19 C24 117.3(5) . .
O6 C19 C20 126.2(5) . .
C24 C19 C20 116.6(5) . .
C21 C20 C19 119.0(5) . .
C21 C20 C28 117.6(5) . .
C19 C20 C28 123.4(5) . .
C22 C21 C20 122.7(5) . .
C22 C21 H21A 118.7 . .
C20 C21 H21A 118.7 . .
C21 C22 C23 118.9(5) . .
C21 C22 H22A 120.6 . .
C23 C22 H22A 120.6 . .
C24 C23 C22 119.9(5) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C19 123.0(5) . .
C23 C24 H24A 118.5 . .
C19 C24 H24A 118.5 . .
O2 C25 N1 121.6(5) . .
O2 C25 C2 119.2(5) . .
N1 C25 C2 119.1(5) . .
O3 C26 N2 123.6(5) . .
O3 C26 C7 118.9(5) . .
N2 C26 C7 117.5(5) . .
O4 C27 N3 123.6(5) . .
O4 C27 C13 117.8(5) . .
N3 C27 C13 118.5(5) . .
O5 C28 N4 120.7(5) . .
O5 C28 C20 119.8(5) . .
N4 C28 C20 119.5(5) . .
N6 C29 N7 111.6(4) . .
N6 C29 H29A 109.3 . .
N7 C29 H29A 109.3 . .
N6 C29 H29B 109.3 . .
N7 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
N6 C30 N5 111.6(4) . .
N6 C30 H30A 109.3 . .
N5 C30 H30A 109.3 . .
N6 C30 H30B 109.3 . .
N5 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
N5 C31 N7 112.6(4) . .
N5 C31 H31A 109.1 . .
N7 C31 H31A 109.1 . .
N5 C31 H31B 109.1 . .
N7 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
N8 C32 N7 111.8(4) . .
N8 C32 H32A 109.3 . .
N7 C32 H32A 109.3 . .
N8 C32 H32B 109.3 . .
N7 C32 H32B 109.3 . .
H32A C32 H32B 107.9 . .
N6 C33 N8 111.6(4) . .
N6 C33 H33A 109.3 . .
N8 C33 H33A 109.3 . .
N6 C33 H33B 109.3 . .
N8 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
N5 C34 N8 111.8(4) . .
N5 C34 H34A 109.3 . .
N8 C34 H34A 109.3 . .
N5 C34 H34B 109.3 . .
N8 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
C6S O3S Cu3 113.6(4) . .
N1S N1S C1S 145.6(7) 2 .
N1S N1S C2S 72.7(12) 2 2
C1S N1S C2S 118.6(10) . 2
N1S N1S C2S 67.6(12) 2 .
C1S N1S C2S 119.5(10) . .
C2S N1S C2S 120.4(9) 2 .
C3S N2S C5S 124.0(7) . .
C3S N2S C4S 119.5(7) . .
C5S N2S C4S 116.5(7) . .
C6S N3S C8S 121.4(5) . .
C6S N3S C7S 121.5(5) . .
C8S N3S C7S 117.1(5) . .
O1S C1S N1S 125.6(12) . .
O1S C1S H1SA 117.2 . .
N1S C1S H1SA 117.2 . .
N1S C2S N1S 39.8(8) 2 .
N1S C2S H2SA 109(5) 2 .
N1S C2S H2SA 113(5) . .
N1S C2S H2SB 118(4) 2 .
N1S C2S H2SB 80(4) . .
H2SA C2S H2SB 109(6) . .
N1S C2S H2SC 112(8) 2 .
N1S C2S H2SC 140(8) . .
H2SA C2S H2SC 102(9) . .
H2SB C2S H2SC 106(8) . .
O2S C3S N2S 124.8(7) . .
O2S C3S H3SA 117.6 . .
N2S C3S H3SA 117.6 . .
N2S C4S H4SA 109.5 . .
N2S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
N2S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N2S C5S H5SA 109.5 . .
N2S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
N2S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
O3S C6S N3S 125.5(6) . .
O3S C6S H6SA 117.2 . .
N3S C6S H6SA 117.2 . .
N3S C7S H7SA 109.5 . .
N3S C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
N3S C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
N3S C8S H8SA 109.5 . .
N3S C8S H8SB 109.5 . .
H8SA C8S H8SB 109.5 . .
N3S C8S H8SC 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
H1WC O1W H1WD 117(3) . .
H2WC O2W H2WD 118(3) . .
H3WC O3W H3WD 121(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.902(4) .
Cu1 N1 1.907(5) .
Cu1 O3 1.971(4) .
Cu1 N8 2.043(5) 6_576
Cu2 O5 1.924(4) .
Cu2 O2 1.943(4) .
Cu2 N2 1.961(5) .
Cu2 N3 1.967(5) .
Cu3 O6 1.901(4) .
Cu3 N4 1.910(5) .
Cu3 O4 1.957(4) .
Cu3 N7 2.036(4) .
Cu3 O3S 2.388(4) .
O1 C1 1.325(7) .
O2 C25 1.288(7) .
O3 C26 1.278(7) .
O4 C27 1.282(7) .
O5 C28 1.299(7) .
O6 C19 1.320(7) .
N1 C25 1.319(7) .
N1 N2 1.420(6) .
N2 C26 1.327(7) .
N3 C27 1.305(7) .
N3 N4 1.419(6) .
N4 C28 1.311(7) .
N5 C34 1.454(7) .
N5 C31 1.460(7) .
N5 C30 1.484(7) .
N6 C29 1.460(7) .
N6 C30 1.464(7) .
N6 C33 1.466(7) .
N7 C31 1.492(7) .
N7 C32 1.492(7) .
N7 C29 1.502(7) .
N8 C32 1.488(7) .
N8 C33 1.511(7) .
N8 C34 1.512(7) .
N8 Cu1 2.043(5) 6_575
C1 C6 1.417(8) .
C1 C2 1.432(8) .
C2 C3 1.408(8) .
C2 C25 1.462(8) .
C3 C4 1.367(9) .
C3 H3A 0.9500 .
C4 C5 1.404(9) .
C4 H4A 0.9500 .
C5 C6 1.372(9) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.396(8) .
C7 C12 1.404(8) .
C7 C26 1.497(8) .
C8 C9 1.407(8) .
C8 C14 1.468(8) .
C9 C10 1.377(9) .
C9 H9A 0.9500 .
C10 C11 1.373(9) .
C10 H10A 0.9500 .
C11 C12 1.380(9) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.381(8) .
C13 C14 1.400(8) .
C13 C27 1.502(8) .
C14 C15 1.396(8) .
C15 C16 1.372(9) .
C15 H15A 0.9500 .
C16 C17 1.387(9) .
C16 H16A 0.9500 .
C17 C18 1.391(9) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.415(8) .
C19 C20 1.432(8) .
C20 C21 1.406(8) .
C20 C28 1.464(8) .
C21 C22 1.370(8) .
C21 H21A 0.9500 .
C22 C23 1.400(8) .
C22 H22A 0.9500 .
C23 C24 1.373(8) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O1S C1S 1.224(14) .
O2S C3S 1.242(9) .
O3S C6S 1.249(7) .
N1S N1S 0.974(19) 2
N1S C1S 1.332(15) .
N1S C2S 1.408(14) 2
N1S C2S 1.454(14) .
N2S C3S 1.352(10) .
N2S C5S 1.410(10) .
N2S C4S 1.430(9) .
N3S C6S 1.327(8) .
N3S C8S 1.448(8) .
N3S C7S 1.458(8) .
C1S H1SA 0.9500 .
C2S N1S 1.408(14) 2
C2S H2SA 1.02(10) .
C2S H2SB 1.16(9) .
C2S H2SC 0.77(10) .
C3S H3SA 0.9500 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S H6SA 0.9500 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
O1W H1WC 0.809(10) .
O1W H1WD 0.806(10) .
O2W H2WC 0.809(10) .
O2W H2WD 0.803(10) .
O3W H3WC 0.808(10) .
O3W H3WD 0.809(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WC O1 0.809(10) 1.965(16) 2.767(6) 171(7) 6_565
O1W H1WD N6 0.806(10) 2.020(17) 2.817(6) 170(6) .
O2W H2WC O3S 0.809(10) 2.09(2) 2.852(6) 156(5) 1_545
O2W H2WD O1W 0.803(10) 1.97(2) 2.759(7) 166(6) .
O3W H3WD O2S 0.809(10) 2.287(13) 3.094(8) 176(7) 4_545
O3W H3WC O2W 0.808(10) 2.08(3) 2.843(7) 156(7) .
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_4
N1 Cu1 O1 C1 -9.3(5) . .
O3 Cu1 O1 C1 18.3(16) . .
N8 Cu1 O1 C1 166.4(4) 6_576 .
O5 Cu2 O2 C25 -165.8(4) . .
N2 Cu2 O2 C25 -7.4(4) . .
N3 Cu2 O2 C25 114.1(4) . .
O1 Cu1 O3 C26 -33.1(15) . .
N1 Cu1 O3 C26 -5.2(4) . .
N8 Cu1 O3 C26 178.9(4) 6_576 .
O6 Cu3 O4 C27 -68.6(9) . .
N4 Cu3 O4 C27 -0.8(4) . .
N7 Cu3 O4 C27 -171.3(4) . .
O3S Cu3 O4 C27 91.5(4) . .
O2 Cu2 O5 C28 -155.2(4) . .
N2 Cu2 O5 C28 128.7(5) . .
N3 Cu2 O5 C28 -6.7(4) . .
N4 Cu3 O6 C19 5.1(4) . .
O4 Cu3 O6 C19 71.7(9) . .
N7 Cu3 O6 C19 174.5(4) . .
O3S Cu3 O6 C19 -88.5(4) . .
O1 Cu1 N1 C25 11.0(5) . .
O3 Cu1 N1 C25 -165.7(5) . .
N8 Cu1 N1 C25 -128.0(15) 6_576 .
O1 Cu1 N1 N2 -179.0(3) . .
O3 Cu1 N1 N2 4.4(3) . .
N8 Cu1 N1 N2 42.1(18) 6_576 .
C25 N1 N2 C26 169.1(4) . .
Cu1 N1 N2 C26 -2.8(5) . .
C25 N1 N2 Cu2 -6.4(5) . .
Cu1 N1 N2 Cu2 -178.3(2) . .
O5 Cu2 N2 C26 -87.9(7) . .
O2 Cu2 N2 C26 -166.0(6) . .
N3 Cu2 N2 C26 43.0(6) . .
O5 Cu2 N2 N1 85.5(6) . .
O2 Cu2 N2 N1 7.4(3) . .
N3 Cu2 N2 N1 -143.5(3) . .
O5 Cu2 N3 C27 -157.9(6) . .
O2 Cu2 N3 C27 -74.8(7) . .
N2 Cu2 N3 C27 38.8(6) . .
O5 Cu2 N3 N4 7.1(3) . .
O2 Cu2 N3 N4 90.2(4) . .
N2 Cu2 N3 N4 -156.2(3) . .
C27 N3 N4 C28 162.8(5) . .
Cu2 N3 N4 C28 -6.6(5) . .
C27 N3 N4 Cu3 -3.2(6) . .
Cu2 N3 N4 Cu3 -172.6(2) . .
O6 Cu3 N4 C28 7.3(5) . .
O4 Cu3 N4 C28 -160.9(5) . .
N7 Cu3 N4 C28 -105.6(10) . .
O3S Cu3 N4 C28 102.3(5) . .
O6 Cu3 N4 N3 170.4(4) . .
O4 Cu3 N4 N3 2.2(4) . .
N7 Cu3 N4 N3 57.5(11) . .
O3S Cu3 N4 N3 -94.6(4) . .
O6 Cu3 N7 C31 174.6(4) . .
N4 Cu3 N7 C31 -72.3(10) . .
O4 Cu3 N7 C31 -17.8(4) . .
O3S Cu3 N7 C31 79.7(4) . .
O6 Cu3 N7 C32 51.8(4) . .
N4 Cu3 N7 C32 164.9(8) . .
O4 Cu3 N7 C32 -140.6(4) . .
O3S Cu3 N7 C32 -43.1(4) . .
O6 Cu3 N7 C29 -66.4(3) . .
N4 Cu3 N7 C29 46.8(11) . .
O4 Cu3 N7 C29 101.3(3) . .
O3S Cu3 N7 C29 -161.2(3) . .
Cu1 O1 C1 C6 -172.9(4) . .
Cu1 O1 C1 C2 7.3(8) . .
O1 C1 C2 C3 178.5(5) . .
C6 C1 C2 C3 -1.2(8) . .
O1 C1 C2 C25 -2.5(9) . .
C6 C1 C2 C25 177.8(5) . .
C1 C2 C3 C4 0.4(9) . .
C25 C2 C3 C4 -178.6(5) . .
C2 C3 C4 C5 0.1(9) . .
C3 C4 C5 C6 0.2(9) . .
C4 C5 C6 C1 -1.1(9) . .
O1 C1 C6 C5 -178.2(5) . .
C2 C1 C6 C5 1.6(8) . .
C12 C7 C8 C9 -4.2(8) . .
C26 C7 C8 C9 176.1(5) . .
C12 C7 C8 C14 170.3(5) . .
C26 C7 C8 C14 -9.4(8) . .
C7 C8 C9 C10 1.8(8) . .
C14 C8 C9 C10 -172.7(5) . .
C8 C9 C10 C11 1.4(9) . .
C9 C10 C11 C12 -2.2(9) . .
C10 C11 C12 C7 -0.1(9) . .
C8 C7 C12 C11 3.4(8) . .
C26 C7 C12 C11 -176.9(5) . .
C18 C13 C14 C15 -4.1(8) . .
C27 C13 C14 C15 175.2(5) . .
C18 C13 C14 C8 172.0(5) . .
C27 C13 C14 C8 -8.7(8) . .
C7 C8 C14 C15 -65.4(7) . .
C9 C8 C14 C15 108.9(6) . .
C7 C8 C14 C13 118.6(6) . .
C9 C8 C14 C13 -67.1(7) . .
C13 C14 C15 C16 2.6(8) . .
C8 C14 C15 C16 -173.6(5) . .
C14 C15 C16 C17 -0.2(9) . .
C15 C16 C17 C18 -0.7(10) . .
C14 C13 C18 C17 3.3(9) . .
C27 C13 C18 C17 -176.1(6) . .
C16 C17 C18 C13 -0.8(10) . .
Cu3 O6 C19 C24 171.8(4) . .
Cu3 O6 C19 C20 -9.6(8) . .
O6 C19 C20 C21 -178.0(5) . .
C24 C19 C20 C21 0.6(8) . .
O6 C19 C20 C28 2.2(9) . .
C24 C19 C20 C28 -179.2(5) . .
C19 C20 C21 C22 -0.8(9) . .
C28 C20 C21 C22 179.0(5) . .
C20 C21 C22 C23 0.5(9) . .
C21 C22 C23 C24 0.0(9) . .
C22 C23 C24 C19 -0.2(9) . .
O6 C19 C24 C23 178.6(5) . .
C20 C19 C24 C23 -0.1(8) . .
Cu2 O2 C25 N1 6.2(6) . .
Cu2 O2 C25 C2 -174.1(4) . .
N2 N1 C25 O2 0.2(7) . .
Cu1 N1 C25 O2 170.4(4) . .
N2 N1 C25 C2 -179.5(4) . .
Cu1 N1 C25 C2 -9.4(8) . .
C3 C2 C25 O2 2.4(8) . .
C1 C2 C25 O2 -176.6(5) . .
C3 C2 C25 N1 -177.9(5) . .
C1 C2 C25 N1 3.1(8) . .
Cu1 O3 C26 N2 5.5(6) . .
Cu1 O3 C26 C7 -176.0(4) . .
N1 N2 C26 O3 -2.0(7) . .
Cu2 N2 C26 O3 171.5(4) . .
N1 N2 C26 C7 179.5(4) . .
Cu2 N2 C26 C7 -7.0(8) . .
C8 C7 C26 O3 116.6(6) . .
C12 C7 C26 O3 -63.1(7) . .
C8 C7 C26 N2 -64.8(7) . .
C12 C7 C26 N2 115.5(6) . .
Cu3 O4 C27 N3 -1.0(7) . .
Cu3 O4 C27 C13 176.9(4) . .
N4 N3 C27 O4 2.8(8) . .
Cu2 N3 C27 O4 167.7(4) . .
N4 N3 C27 C13 -175.1(5) . .
Cu2 N3 C27 C13 -10.2(9) . .
C18 C13 C27 O4 -60.5(7) . .
C14 C13 C27 O4 120.2(6) . .
C18 C13 C27 N3 117.5(6) . .
C14 C13 C27 N3 -61.9(7) . .
Cu2 O5 C28 N4 4.9(6) . .
Cu2 O5 C28 C20 -176.0(4) . .
N3 N4 C28 O5 1.3(7) . .
Cu3 N4 C28 O5 164.3(4) . .
N3 N4 C28 C20 -177.7(5) . .
Cu3 N4 C28 C20 -14.7(8) . .
C21 C20 C28 O5 11.3(8) . .
C19 C20 C28 O5 -168.9(5) . .
C21 C20 C28 N4 -169.6(5) . .
C19 C20 C28 N4 10.2(8) . .
C30 N6 C29 N7 58.7(6) . .
C33 N6 C29 N7 -60.6(6) . .
C31 N7 C29 N6 -56.9(5) . .
C32 N7 C29 N6 59.5(5) . .
Cu3 N7 C29 N6 -179.7(3) . .
C29 N6 C30 N5 -60.2(5) . .
C33 N6 C30 N5 58.5(6) . .
C34 N5 C30 N6 -58.6(6) . .
C31 N5 C30 N6 59.9(6) . .
C34 N5 C31 N7 58.8(6) . .
C30 N5 C31 N7 -59.7(6) . .
C32 N7 C31 N5 -57.5(6) . .
C29 N7 C31 N5 58.3(6) . .
Cu3 N7 C31 N5 178.0(4) . .
C33 N8 C32 N7 58.4(6) . .
C34 N8 C32 N7 -57.0(6) . .
Cu1 N8 C32 N7 179.9(3) 6_575 .
C31 N7 C32 N8 56.8(6) . .
C29 N7 C32 N8 -58.9(6) . .
Cu3 N7 C32 N8 -177.5(3) . .
C29 N6 C33 N8 60.2(6) . .
C30 N6 C33 N8 -58.8(6) . .
C32 N8 C33 N6 -58.8(6) . .
C34 N8 C33 N6 57.4(5) . .
Cu1 N8 C33 N6 179.3(3) 6_575 .
C31 N5 C34 N8 -58.5(6) . .
C30 N5 C34 N8 58.7(6) . .
C32 N8 C34 N5 57.9(6) . .
C33 N8 C34 N5 -57.7(5) . .
Cu1 N8 C34 N5 -179.1(3) 6_575 .
O6 Cu3 O3S C6S 21.6(4) . .
N4 Cu3 O3S C6S -72.2(4) . .
O4 Cu3 O3S C6S -154.1(4) . .
N7 Cu3 O3S C6S 113.2(4) . .
N1S N1S C1S O1S 81(4) 2 .
C2S N1S C1S O1S -177.8(11) 2 .
C2S N1S C1S O1S -11.9(18) . .
C1S N1S C2S N1S 142.4(10) . 2
C2S N1S C2S N1S -52.0(11) 2 2
C5S N2S C3S O2S -175.0(8) . .
C4S N2S C3S O2S 2.1(12) . .
Cu3 O3S C6S N3S 151.1(5) . .
C8S N3S C6S O3S -2.8(9) . .
C7S N3S C6S O3S 177.6(6) . .
