#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012560.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_7012560
loop_
_publ_author_name
'Raidt, Michael'
'Neuburger, Markus'
'Kaden, Thomas A.'
_publ_section_title
;
 Stability and structure of mono- and dinuclear Cu(ii), Ni(ii) and
 Zn(ii) complexes of pyrazole and triazole bridged
 bis-macrocyclesElectronic supplementary information (ESI) available:
 titration curves and species distribution curves. See
 http://www.rsc.org/suppdata/dt/b2/b212113a/
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1292
_journal_paper_doi               10.1039/b212113a
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C31 H42 Cl2 Cu2 N9 O10 P1 '
_chemical_formula_sum            'C31 H42 Cl2 Cu2 N9 O10 P'
_chemical_formula_weight         929.70
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_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
_audit_creation_date             02-21-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                97.943(3)
_cell_angle_beta                 107.231(4)
_cell_angle_gamma                98.560(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7727(5)
_cell_length_b                   14.2779(5)
_cell_length_c                   14.5730(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1884.42(15)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44970
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             958.153
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       46.6(158)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7206
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000752
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
37.6    -32.9     28.7    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0510
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7206
_reflns_number_total             10606
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            b212113a.txt
_cod_data_source_block           raidt2_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1884.4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C31 H42 Cl2 Cu2 N9 O10 P1 '
_cod_database_code               7012560
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
CU1 CU 0.76462(4) 0.30348(3) 0.15786(2) 0.0185 1.0000 Uani
CU2 CU 0.89704(3) 0.26768(2) 0.44501(2) 0.0142 1.0000 Uani
N1 N 0.5439(3) 0.2147(2) 0.1297(2) 0.0293 1.0000 Uani
N2 N 0.7238(3) 0.2511(2) 0.0147(2) 0.0350 1.0000 Uani
N3 N 0.6490(3) 0.4069(2) 0.1086(2) 0.0268 1.0000 Uani
N4 N 0.8025(3) 0.38553(17) 0.28512(18) 0.0195 1.0000 Uani
N5 N 0.8366(2) 0.37110(17) 0.37807(17) 0.0175 1.0000 Uani
N6 N 0.8269(2) 0.33914(17) 0.54976(17) 0.0177 1.0000 Uani
N7 N 0.9589(3) 0.18322(19) 0.54284(18) 0.0220 1.0000 Uani
N8 N 0.6831(3) 0.16668(17) 0.40377(19) 0.0218 1.0000 Uani
C1 C 0.4915(4) 0.3710(3) 0.0920(3) 0.0327 1.0000 Uani
C2 C 0.4604(4) 0.2909(3) 0.1442(3) 0.0337 1.0000 Uani
C3 C 0.4976(4) 0.1583(3) 0.0297(3) 0.0360 1.0000 Uani
C4 C 0.6284(4) 0.1535(3) -0.0043(3) 0.0369 1.0000 Uani
C5 C 0.6567(5) 0.3183(3) -0.0468(3) 0.0435 1.0000 Uani
C6 C 0.6806(5) 0.4168(3) 0.0155(3) 0.0414 1.0000 Uani
C7 C 0.7092(4) 0.4971(2) 0.1840(3) 0.0345 1.0000 Uani
C8 C 0.7528(3) 0.4684(2) 0.2820(2) 0.0229 1.0000 Uani
C9 C 0.7558(3) 0.5097(2) 0.3753(2) 0.0235 1.0000 Uani
C10 C 0.8088(3) 0.44455(19) 0.4328(2) 0.0189 1.0000 Uani
C11 C 0.8399(3) 0.4414(2) 0.5389(2) 0.0214 1.0000 Uani
C12 C 0.9266(3) 0.3267(2) 0.6436(2) 0.0254 1.0000 Uani
C13 C 0.9428(4) 0.2221(2) 0.6384(2) 0.0279 1.0000 Uani
C14 C 0.8677(3) 0.0858(2) 0.4964(2) 0.0253 1.0000 Uani
C15 C 0.7062(3) 0.0886(2) 0.4602(3) 0.0272 1.0000 Uani
C16 C 0.5940(3) 0.2321(2) 0.4328(2) 0.0257 1.0000 Uani
C17 C 0.6720(3) 0.2926(2) 0.5339(2) 0.0234 1.0000 Uani
O1 O 0.9036(2) 0.21944(15) 0.19077(15) 0.0223 1.0000 Uani
O2 O 1.0236(2) 0.22337(16) 0.37574(15) 0.0231 1.0000 Uani
P1 P 1.04024(7) 0.22868(5) 0.27673(5) 0.0153 1.0000 Uani
C18 C 1.1659(3) 0.3383(2) 0.2852(2) 0.0183 1.0000 Uani
C19 C 1.1358(3) 0.3953(2) 0.2148(2) 0.0258 1.0000 Uani
C20 C 1.2374(4) 0.4775(2) 0.2205(3) 0.0334 1.0000 Uani
C21 C 1.3705(4) 0.5003(2) 0.2945(3) 0.0334 1.0000 Uani
C22 C 1.4022(3) 0.4424(2) 0.3641(3) 0.0300 1.0000 Uani
C23 C 1.2996(3) 0.3623(2) 0.3606(2) 0.0240 1.0000 Uani
C24 C 1.1309(3) 0.13264(19) 0.2509(2) 0.0175 1.0000 Uani
C25 C 1.1239(4) 0.0970(3) 0.1553(2) 0.0317 1.0000 Uani
C26 C 1.1937(6) 0.0223(3) 0.1377(3) 0.0483 1.0000 Uani
C27 C 1.2723(5) -0.0159(3) 0.2137(3) 0.0424 1.0000 Uani
C28 C 1.2812(4) 0.0198(2) 0.3079(3) 0.0319 1.0000 Uani
C29 C 1.2101(3) 0.0936(2) 0.3273(2) 0.0222 1.0000 Uani
CL11 CL 1.37897(8) 0.21009(6) 0.65015(6) 0.0308 1.0000 Uani
O11 O 1.2504(3) 0.1361(2) 0.6151(3) 0.0506 1.0000 Uani
O12 O 1.3726(4) 0.2751(2) 0.5832(3) 0.0515 1.0000 Uani
O13 O 1.5013(4) 0.1669(3) 0.6595(4) 0.0930 1.0000 Uani
O14 O 1.3814(7) 0.2631(4) 0.7408(3) 0.1110 1.0000 Uani
CL21 CL 1.0429(1) 0.30049(6) 0.92613(6) 0.0345 1.0000 Uani
O21 O 0.9148(5) 0.2559(5) 0.8445(3) 0.0981 1.0000 Uani
O22 O 1.1673(5) 0.3020(3) 0.8950(4) 0.0776 1.0000 Uani
O23 O 1.0398(6) 0.2436(4) 0.9970(3) 0.0909 1.0000 Uani
O24 O 1.0226(7) 0.3933(3) 0.9609(5) 0.1062 1.0000 Uani
N9 N 0.6384(4) 0.0303(2) 0.2028(3) 0.0441 1.0000 Uani
C30 C 0.7245(4) -0.0136(3) 0.1996(3) 0.0341 1.0000 Uani
C31 C 0.8320(5) -0.0712(3) 0.1943(4) 0.0481 1.0000 Uani
H11 H 0.4498(4) 0.4262(3) 0.1147(3) 0.0392 1.0000 Uiso
H12 H 0.4419(4) 0.3469(3) 0.0202(3) 0.0392 1.0000 Uiso
H21 H 0.4886(4) 0.3178(3) 0.2158(3) 0.0414 1.0000 Uiso
H22 H 0.3535(4) 0.2619(3) 0.1181(3) 0.0414 1.0000 Uiso
H31 H 0.4278(4) 0.1896(3) -0.0152(3) 0.0403 1.0000 Uiso
H32 H 0.4481(4) 0.0914(3) 0.0286(3) 0.0403 1.0000 Uiso
H41 H 0.6869(4) 0.1101(3) 0.0313(3) 0.0413 1.0000 Uiso
H42 H 0.5934(4) 0.1267(3) -0.0762(3) 0.0413 1.0000 Uiso
H51 H 0.7028(5) 0.3241(3) -0.0991(3) 0.0546 1.0000 Uiso
H52 H 0.5493(5) 0.2922(3) -0.0777(3) 0.0546 1.0000 Uiso
H61 H 0.7845(5) 0.4504(3) 0.0314(3) 0.0525 1.0000 Uiso
H62 H 0.6139(5) 0.4554(3) -0.0214(3) 0.0525 1.0000 Uiso
H71 H 0.7964(4) 0.5346(2) 0.1735(3) 0.0410 1.0000 Uiso
H72 H 0.6331(4) 0.5374(2) 0.1801(3) 0.0410 1.0000 Uiso
H91 H 0.7268(3) 0.5715(2) 0.3960(2) 0.0287 1.0000 Uiso
H111 H 0.9412(3) 0.4780(2) 0.5769(2) 0.0264 1.0000 Uiso
H112 H 0.7679(3) 0.4708(2) 0.5638(2) 0.0264 1.0000 Uiso
H121 H 1.0247(3) 0.3688(2) 0.6575(2) 0.0298 1.0000 Uiso
H122 H 0.8860(3) 0.3457(2) 0.6973(2) 0.0298 1.0000 Uiso
H131 H 1.0314(4) 0.2181(2) 0.6927(2) 0.0357 1.0000 Uiso
H132 H 0.8541(4) 0.1829(2) 0.6456(2) 0.0357 1.0000 Uiso
H141 H 0.8843(3) 0.0427(2) 0.5455(2) 0.0329 1.0000 Uiso
H142 H 0.8974(3) 0.0595(2) 0.4396(2) 0.0329 1.0000 Uiso
H151 H 0.6706(3) 0.1008(2) 0.5176(3) 0.0340 1.0000 Uiso
H152 H 0.6505(3) 0.0253(2) 0.4173(3) 0.0340 1.0000 Uiso
H161 H 0.5728(3) 0.2759(2) 0.3846(2) 0.0313 1.0000 Uiso
H162 H 0.5001(3) 0.1930(2) 0.4325(2) 0.0313 1.0000 Uiso
H171 H 0.6718(3) 0.2501(2) 0.5829(2) 0.0300 1.0000 Uiso
H172 H 0.6170(3) 0.3446(2) 0.5445(2) 0.0300 1.0000 Uiso
H191 H 1.0409(3) 0.3775(2) 0.1598(2) 0.0323 1.0000 Uiso
H201 H 1.2139(4) 0.5197(2) 0.1710(3) 0.0445 1.0000 Uiso
H211 H 1.4441(4) 0.5585(2) 0.2979(3) 0.0422 1.0000 Uiso
H221 H 1.4992(3) 0.4585(2) 0.4170(3) 0.0351 1.0000 Uiso
H231 H 1.3215(3) 0.3220(2) 0.4120(2) 0.0291 1.0000 Uiso
H251 H 1.0689(4) 0.1252(3) 0.0999(2) 0.0422 1.0000 Uiso
H261 H 1.1872(6) -0.0043(3) 0.0690(3) 0.0657 1.0000 Uiso
H271 H 1.3227(5) -0.0697(3) 0.2001(3) 0.0589 1.0000 Uiso
H281 H 1.3393(4) -0.0074(2) 0.3630(3) 0.0414 1.0000 Uiso
H291 H 1.2158(3) 0.1188(2) 0.3961(2) 0.0273 1.0000 Uiso
H311 H 0.9305(5) -0.0352(3) 0.2386(4) 0.0573 1.0000 Uiso
H312 H 0.8067(5) -0.1335(3) 0.2153(4) 0.0573 1.0000 Uiso
H313 H 0.8334(5) -0.0846(3) 0.1255(4) 0.0573 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cu  ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 82.82(12) yes
N1 . Cu1 . N3 . 83.95(11) yes
N2 . Cu1 . N3 . 84.87(12) yes
N1 . Cu1 . N4 . 103.0(1) yes
N2 . Cu1 . N4 . 165.32(12) yes
N3 . Cu1 . N4 . 82.4(1) yes
N1 . Cu1 . O1 . 106.8(1) yes
N2 . Cu1 . O1 . 89.5(1) yes
N3 . Cu1 . O1 . 167.2(1) yes
N4 . Cu1 . O1 . 101.45(9) yes
N5 . Cu2 . N6 . 82.00(9) yes
N5 . Cu2 . N7 . 165.9(1) yes
N6 . Cu2 . N7 . 84.6(1) yes
N5 . Cu2 . N8 . 100.06(9) yes
N6 . Cu2 . N8 . 84.65(9) yes
N7 . Cu2 . N8 . 82.9(1) yes
N5 . Cu2 . O2 . 100.80(9) yes
N6 . Cu2 . O2 . 161.36(9) yes
N7 . Cu2 . O2 . 90.52(9) yes
N8 . Cu2 . O2 . 112.67(9) yes
Cu1 . N1 . C2 . 101.0(2) yes
Cu1 . N1 . C3 . 107.2(2) yes
C2 . N1 . C3 . 115.1(3) yes
Cu1 . N2 . C4 . 104.7(2) yes
Cu1 . N2 . C5 . 110.8(2) yes
C4 . N2 . C5 . 114.2(3) yes
Cu1 . N3 . C1 . 108.9(2) yes
Cu1 . N3 . C6 . 102.8(2) yes
C1 . N3 . C6 . 112.5(3) yes
Cu1 . N3 . C7 . 107.61(19) yes
C1 . N3 . C7 . 112.1(3) yes
C6 . N3 . C7 . 112.3(3) yes
Cu1 . N4 . N5 . 134.62(18) yes
Cu1 . N4 . C8 . 115.1(2) yes
N5 . N4 . C8 . 108.1(2) yes
Cu2 . N5 . N4 . 135.81(18) yes
Cu2 . N5 . C10 . 115.47(19) yes
N4 . N5 . C10 . 108.5(2) yes
Cu2 . N6 . C11 . 107.48(16) yes
Cu2 . N6 . C12 . 104.36(17) yes
C11 . N6 . C12 . 112.8(2) yes
Cu2 . N6 . C17 . 108.54(17) yes
C11 . N6 . C17 . 111.6(2) yes
C12 . N6 . C17 . 111.7(2) yes
Cu2 . N7 . C13 . 111.25(19) yes
Cu2 . N7 . C14 . 105.53(18) yes
C13 . N7 . C14 . 113.4(2) yes
Cu2 . N8 . C15 . 107.08(18) yes
Cu2 . N8 . C16 . 100.45(17) yes
C15 . N8 . C16 . 115.1(2) yes
N3 . C1 . C2 . 114.6(3) yes
N3 . C1 . H11 . 108.19(18) no
C2 . C1 . H11 . 108.16(18) no
N3 . C1 . H12 . 108.17(18) no
C2 . C1 . H12 . 108.2(2) no
H11 . C1 . H12 . 109.467 no
N1 . C2 . C1 . 111.1(3) yes
N1 . C2 . H21 . 109.05(18) no
C1 . C2 . H21 . 109.1(2) no
N1 . C2 . H22 . 109.07(18) no
C1 . C2 . H22 . 109.06(18) no
H21 . C2 . H22 . 109.467 no
N1 . C3 . C4 . 110.2(3) yes
N1 . C3 . H31 . 109.29(19) no
C4 . C3 . H31 . 109.3(2) no
N1 . C3 . H32 . 109.3(2) no
C4 . C3 . H32 . 109.3(2) no
H31 . C3 . H32 . 109.467 no
N2 . C4 . C3 . 111.7(3) yes
N2 . C4 . H41 . 108.94(18) no
C3 . C4 . H41 . 108.9(2) no
N2 . C4 . H42 . 108.86(18) no
C3 . C4 . H42 . 108.91(19) no
H41 . C4 . H42 . 109.467 no
N2 . C5 . C6 . 110.2(3) yes
N2 . C5 . H51 . 109.26(19) no
C6 . C5 . H51 . 109.3(2) no
N2 . C5 . H52 . 109.3(2) no
C6 . C5 . H52 . 109.3(2) no
H51 . C5 . H52 . 109.467 no
N3 . C6 . C5 . 110.1(3) yes
N3 . C6 . H61 . 109.3(2) no
C5 . C6 . H61 . 109.3(2) no
N3 . C6 . H62 . 109.31(18) no
C5 . C6 . H62 . 109.3(2) no
H61 . C6 . H62 . 109.467 no
N3 . C7 . C8 . 107.5(2) yes
N3 . C7 . H71 . 109.98(19) no
C8 . C7 . H71 . 109.98(19) no
N3 . C7 . H72 . 109.97(17) no
C8 . C7 . H72 . 109.96(19) no
H71 . C7 . H72 . 109.467 no
N4 . C8 . C7 . 116.1(3) yes
N4 . C8 . C9 . 109.8(3) yes
C7 . C8 . C9 . 134.2(3) yes
C8 . C9 . C10 . 103.6(2) yes
C8 . C9 . H91 . 128.18(16) no
C10 . C9 . H91 . 128.20(17) no
N5 . C10 . C9 . 110.0(3) yes
N5 . C10 . C11 . 116.4(2) yes
C9 . C10 . C11 . 133.6(3) yes
N6 . C11 . C10 . 108.3(2) yes
N6 . C11 . H111 . 109.75(14) no
C10 . C11 . H111 . 109.76(15) no
N6 . C11 . H112 . 109.79(13) no
C10 . C11 . H112 . 109.79(15) no
H111 . C11 . H112 . 109.467 no
N6 . C12 . C13 . 110.2(2) yes
N6 . C12 . H121 . 109.27(15) no
C13 . C12 . H121 . 109.30(17) no
N6 . C12 . H122 . 109.29(15) no
C13 . C12 . H122 . 109.29(16) no
H121 . C12 . H122 . 109.467 no
N7 . C13 . C12 . 110.2(2) yes
N7 . C13 . H131 . 109.27(16) no
C12 . C13 . H131 . 109.27(17) no
N7 . C13 . H132 . 109.28(17) no
C12 . C13 . H132 . 109.30(17) no
H131 . C13 . H132 . 109.467 no
N7 . C14 . C15 . 111.7(2) yes
N7 . C14 . H141 . 108.92(15) no
C15 . C14 . H141 . 108.91(16) no
N7 . C14 . H142 . 108.92(15) no
C15 . C14 . H142 . 108.91(17) no
H141 . C14 . H142 . 109.467 no
N8 . C15 . C14 . 109.9(2) yes
N8 . C15 . H151 . 109.36(16) no
C14 . C15 . H151 . 109.36(17) no
N8 . C15 . H152 . 109.38(16) no
C14 . C15 . H152 . 109.39(17) no
H151 . C15 . H152 . 109.467 no
N8 . C16 . C17 . 111.5(2) yes
N8 . C16 . H161 . 108.95(17) no
C17 . C16 . H161 . 108.94(17) no
N8 . C16 . H162 . 108.97(15) no
C17 . C16 . H162 . 108.96(15) no
H161 . C16 . H162 . 109.467 no
N6 . C17 . C16 . 114.1(2) yes
N6 . C17 . H171 . 108.30(15) no
C16 . C17 . H171 . 108.30(17) no
N6 . C17 . H172 . 108.31(14) no
C16 . C17 . H172 . 108.32(15) no
H171 . C17 . H172 . 109.467 no
Cu1 . O1 . P1 . 132.28(13) yes
Cu2 . O2 . P1 . 135.20(13) yes
O1 . P1 . O2 . 118.12(12) yes
O1 . P1 . C18 . 109.00(13) yes
O2 . P1 . C18 . 109.70(13) yes
O1 . P1 . C24 . 108.26(13) yes
O2 . P1 . C24 . 105.73(12) yes
C18 . P1 . C24 . 105.23(12) yes
P1 . C18 . C19 . 121.3(2) yes
P1 . C18 . C23 . 119.0(2) yes
C19 . C18 . C23 . 119.6(3) yes
C18 . C19 . C20 . 120.3(3) yes
C18 . C19 . H191 . 119.87(17) no
C20 . C19 . H191 . 119.9(2) no
C19 . C20 . C21 . 119.9(3) yes
C19 . C20 . H201 . 120.0(2) no
C21 . C20 . H201 . 120.1(2) no
C20 . C21 . C22 . 120.0(3) yes
C20 . C21 . H211 . 120.0(2) no
C22 . C21 . H211 . 119.99(19) no
C21 . C22 . C23 . 120.3(3) yes
C21 . C22 . H221 . 119.87(19) no
C23 . C22 . H221 . 119.9(2) no
C18 . C23 . C22 . 119.8(3) yes
C18 . C23 . H231 . 120.07(18) no
C22 . C23 . H231 . 120.1(2) no
P1 . C24 . C25 . 120.8(2) yes
P1 . C24 . C29 . 119.7(2) yes
C25 . C24 . C29 . 119.5(3) yes
C24 . C25 . C26 . 119.4(3) yes
C24 . C25 . H251 . 120.28(17) no
C26 . C25 . H251 . 120.3(2) no
C25 . C26 . C27 . 120.8(3) yes
C25 . C26 . H261 . 119.6(2) no
C27 . C26 . H261 . 119.6(2) no
C26 . C27 . C28 . 120.0(3) yes
C26 . C27 . H271 . 120.0(2) no
C28 . C27 . H271 . 120.0(2) no
C27 . C28 . C29 . 120.3(3) yes
C27 . C28 . H281 . 119.9(2) no
C29 . C28 . H281 . 119.8(2) no
C24 . C29 . C28 . 120.0(3) yes
C24 . C29 . H291 . 120.00(16) no
C28 . C29 . H291 . 120.0(2) no
O11 . Cl11 . O12 . 109.8(2) yes
O11 . Cl11 . O13 . 108.6(2) yes
O12 . Cl11 . O13 . 110.5(2) yes
O11 . Cl11 . O14 . 107.7(3) yes
O12 . Cl11 . O14 . 107.8(3) yes
O13 . Cl11 . O14 . 112.4(4) yes
O21 . Cl21 . O22 . 108.7(3) yes
O21 . Cl21 . O23 . 104.3(3) yes
O22 . Cl21 . O23 . 113.9(3) yes
O21 . Cl21 . O24 . 106.9(4) yes
O22 . Cl21 . O24 . 113.8(3) yes
O23 . Cl21 . O24 . 108.6(4) yes
N9 . C30 . C31 . 178.9(4) yes
C30 . C31 . H311 . 109.4(2) no
C30 . C31 . H312 . 109.6(2) no
H311 . C31 . H312 . 109.476 no
C30 . C31 . H313 . 109.4(3) no
H311 . C31 . H313 . 109.475 no
H312 . C31 . H313 . 109.476 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.224(3) yes
Cu1 . N2 . 2.015(3) yes
Cu1 . N3 . 2.070(3) yes
Cu1 . N4 . 1.953(2) yes
Cu1 . O1 . 1.942(2) yes
Cu2 . N5 . 1.949(2) yes
Cu2 . N6 . 2.059(2) yes
Cu2 . N7 . 2.008(2) yes
Cu2 . N8 . 2.220(2) yes
Cu2 . O2 . 1.9349(19) yes
N1 . C2 . 1.482(4) yes
N1 . C3 . 1.467(5) yes
N2 . C4 . 1.497(5) yes
N2 . C5 . 1.494(5) yes
N3 . C1 . 1.483(4) yes
N3 . C6 . 1.498(4) yes
N3 . C7 . 1.487(5) yes
N4 . N5 . 1.348(3) yes
N4 . C8 . 1.347(4) yes
N5 . C10 . 1.339(3) yes
N6 . C11 . 1.481(4) yes
N6 . C12 . 1.477(4) yes
N6 . C17 . 1.496(3) yes
N7 . C13 . 1.489(4) yes
N7 . C14 . 1.483(4) yes
N8 . C15 . 1.479(4) yes
N8 . C16 . 1.470(4) yes
C1 . C2 . 1.501(5) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . C4 . 1.508(5) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . C6 . 1.509(6) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C7 . C8 . 1.496(4) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.396(4) yes
C9 . C10 . 1.392(4) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.493(4) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . C13 . 1.519(4) yes
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C14 . C15 . 1.518(4) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . C17 . 1.511(4) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
O1 . P1 . 1.510(2) yes
O2 . P1 . 1.510(2) yes
P1 . C18 . 1.805(3) yes
P1 . C24 . 1.795(3) yes
C18 . C19 . 1.387(4) yes
C18 . C23 . 1.394(4) yes
C19 . C20 . 1.395(4) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.380(6) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.389(5) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.388(4) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
C24 . C25 . 1.393(4) yes
C24 . C29 . 1.393(4) yes
C25 . C26 . 1.384(5) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.380(6) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.369(6) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.387(4) yes
C28 . H281 . 1.000 no
C29 . H291 . 1.000 no
Cl11 . O11 . 1.425(3) yes
Cl11 . O12 . 1.432(3) yes
Cl11 . O13 . 1.405(3) yes
Cl11 . O14 . 1.420(5) yes
Cl21 . O21 . 1.435(4) yes
Cl21 . O22 . 1.417(4) yes
Cl21 . O23 . 1.404(4) yes
Cl21 . O24 . 1.416(4) yes
N9 . C30 . 1.129(5) yes
C30 . C31 . 1.440(6) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
