#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311052.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_4311052
loop_
_publ_author_name
'Min Zhao'
'Chang Zhong'
'Charlotte Stern'
'Anthony G. M. Barrett'
'Brian M. Hoffman'
_publ_section_title
;
 Synthesis and Properties of Dimetallic M1[Pz]-M2[Schiff Base] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3377
_journal_page_last               3385
_journal_paper_doi               10.1021/ic035402x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C60 H76 Cl Cu Mn N10 O2.5'
_chemical_formula_weight         1131.24
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.739(11)
_cell_angle_beta                 96.001(10)
_cell_angle_gamma                95.18(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8836(17)
_cell_length_b                   13.469(3)
_cell_length_c                   19.382(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2796.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25686
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.242
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    idealixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         13043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                8218
_reflns_number_total             13043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035402xsi20031205_104238.cif
_cod_data_source_block           s36m1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2797.0(8)
_cod_original_formula_sum        'C60 H76 Cl Cu Mn N10 O2.50'
_cod_database_code               4311052
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_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 0.13552(4) 0.06562(3) 0.55888(2) 0.03945(17) Uani 1 1 d . . .
Mn1 Mn 0.03140(5) 0.21944(5) 0.23428(3) 0.04125(18) Uani 1 1 d . . .
Cl1 Cl 0.20396(11) 0.34080(9) 0.26026(6) 0.0635(3) Uani 1 1 d . . .
O1 O -0.0922(3) 0.2913(2) 0.19496(14) 0.0490(7) Uani 1 1 d . . .
O2 O 0.0518(3) 0.1576(2) 0.14569(14) 0.0526(7) Uani 1 1 d . . .
N1 N 0.0966(3) 0.1042(2) 0.46615(15) 0.0386(7) Uani 1 1 d . . .
N2 N 0.2338(3) -0.0342(2) 0.52293(16) 0.0412(7) Uani 1 1 d . . .
N3 N 0.1763(3) 0.0280(3) 0.65148(16) 0.0463(8) Uani 1 1 d . . .
N4 N 0.0412(3) 0.1672(3) 0.59602(15) 0.0435(8) Uani 1 1 d . . .
N5 N 0.2129(3) -0.0116(2) 0.40019(15) 0.0362(6) Uani 1 1 d . . .
N6 N 0.3011(3) -0.1074(3) 0.62798(16) 0.0454(8) Uani 1 1 d . . .
N7 N 0.0644(3) 0.1446(3) 0.71833(16) 0.0479(8) Uani 1 1 d . . .
N8 N -0.0309(3) 0.2383(2) 0.49140(16) 0.0402(7) Uani 1 1 d . . .
N9 N -0.0325(3) 0.2446(2) 0.32832(16) 0.0402(7) Uani 1 1 d . . .
N10 N 0.1060(3) 0.1055(2) 0.27782(15) 0.0383(7) Uani 1 1 d . . .
C1 C 0.1401(3) 0.0629(3) 0.40661(18) 0.0368(8) Uani 1 1 d . . .
C2 C 0.2570(3) -0.0555(3) 0.45475(19) 0.0377(8) Uani 1 1 d . . .
C3 C 0.3364(3) -0.1363(3) 0.44820(19) 0.0394(8) Uani 1 1 d . . .
C4 C 0.3601(3) -0.1653(3) 0.51381(19) 0.0413(8) Uani 1 1 d . . .
C5 C 0.2955(4) -0.1011(3) 0.55940(19) 0.0415(8) Uani 1 1 d . . .
C6 C 0.2463(4) -0.0446(3) 0.6699(2) 0.0461(10) Uani 1 1 d . . .
C7 C 0.2561(4) -0.0496(4) 0.7457(2) 0.0516(11) Uani 1 1 d . . .
C8 C 0.1886(4) 0.0231(4) 0.7716(2) 0.0516(11) Uani 1 1 d . . .
C9 C 0.1377(4) 0.0707(3) 0.71207(19) 0.0484(10) Uani 1 1 d . . .
C10 C 0.0209(4) 0.1887(3) 0.66437(19) 0.0456(9) Uani 1 1 d . . .
C11 C -0.0584(4) 0.2698(3) 0.6710(2) 0.0493(10) Uani 1 1 d . . .
C12 C -0.0858(4) 0.2970(3) 0.6064(2) 0.0483(10) Uani 1 1 d . . .
C13 C -0.0226(3) 0.2324(3) 0.5597(2) 0.0424(9) Uani 1 1 d . . .
C14 C 0.0272(3) 0.1783(3) 0.44874(18) 0.0375(8) Uani 1 1 d . . .
C15 C 0.0244(3) 0.1851(3) 0.37469(18) 0.0367(8) Uani 1 1 d . . .
C16 C 0.0938(3) 0.1146(3) 0.34879(18) 0.0372(8) Uani 1 1 d . . .
C17 C 0.3789(4) -0.1738(3) 0.3812(2) 0.0430(8) Uani 1 1 d . . .
H17A H 0.3092 -0.1815 0.3450 0.052 Uiso 1 1 calc R . .
H17B H 0.4072 -0.2395 0.3853 0.052 Uiso 1 1 calc R . .
C18 C 0.4835(4) -0.1048(3) 0.3595(2) 0.0515(10) Uani 1 1 d . . .
H18A H 0.4606 -0.0368 0.3614 0.062 Uiso 1 1 calc R . .
H18B H 0.5582 -0.1050 0.3915 0.062 Uiso 1 1 calc R . .
C19 C 0.5078(7) -0.1397(6) 0.2871(4) 0.113(3) Uani 1 1 d . . .
H19A H 0.5229 -0.2091 0.2843 0.170 Uiso 1 1 calc R . .
H19B H 0.5793 -0.1004 0.2754 0.170 Uiso 1 1 calc R . .
H19C H 0.4369 -0.1321 0.2549 0.170 Uiso 1 1 calc R . .
C20 C 0.4369(4) -0.2433(3) 0.5378(2) 0.0486(9) Uani 1 1 d . . .
H20A H 0.4317 -0.2981 0.5008 0.058 Uiso 1 1 calc R . .
H20B H 0.4036 -0.2696 0.5776 0.058 Uiso 1 1 calc R . .
C21 C 0.5726(5) -0.2038(4) 0.5585(4) 0.0797(18) Uani 1 1 d . . .
H21A H 0.6033 -0.1668 0.5223 0.096 Uiso 1 1 calc R . .
H21B H 0.5811 -0.1591 0.6015 0.096 Uiso 1 1 calc R . .
C22 C 0.6389(10) -0.2839(10) 0.5674(8) 0.206(7) Uani 1 1 d . . .
H22A H 0.6379 -0.3005 0.6144 0.309 Uiso 1 1 calc R . .
H22B H 0.7231 -0.2672 0.5587 0.309 Uiso 1 1 calc R . .
H22C H 0.6023 -0.3404 0.5354 0.309 Uiso 1 1 calc R . .
C23 C 0.3297(4) -0.1205(4) 0.7822(2) 0.0572(11) Uani 1 1 d . . .
H23A H 0.3144 -0.1859 0.7553 0.069 Uiso 1 1 calc R . .
H23B H 0.3000 -0.1267 0.8272 0.069 Uiso 1 1 calc R . .
C24 C 0.4680(5) -0.0911(4) 0.7938(3) 0.0714(14) Uani 1 1 d . . .
H24A H 0.4979 -0.0771 0.7500 0.086 Uiso 1 1 calc R . .
H24B H 0.4859 -0.0307 0.8264 0.086 Uiso 1 1 calc R . .
C25 C 0.5340(6) -0.1745(6) 0.8225(4) 0.104(2) Uani 1 1 d . . .
H25A H 0.5097 -0.1842 0.8677 0.156 Uiso 1 1 calc R . .
H25B H 0.6221 -0.1571 0.8263 0.156 Uiso 1 1 calc R . .
H25C H 0.5121 -0.2353 0.7916 0.156 Uiso 1 1 calc R . .
C26 C 0.1704(5) 0.0561(4) 0.8455(2) 0.0658(14) Uani 1 1 d . . .
H26A H 0.0928 0.0863 0.8457 0.079 Uiso 1 1 calc R . .
H26B H 0.1630 -0.0025 0.8706 0.079 Uiso 1 1 calc R . .
C27 C 0.2714(6) 0.1287(6) 0.8831(3) 0.0873(19) Uani 1 1 d . . .
H27A H 0.2576 0.1374 0.9319 0.105 Uiso 1 1 calc R . .
H27B H 0.3490 0.0990 0.8807 0.105 Uiso 1 1 calc R . .
C28 C 0.2857(9) 0.2229(7) 0.8601(4) 0.126(3) Uani 1 1 d . . .
H28A H 0.2731 0.2164 0.8100 0.189 Uiso 1 1 calc R . .
H28B H 0.3680 0.2541 0.8760 0.189 Uiso 1 1 calc R . .
H28C H 0.2260 0.2635 0.8785 0.189 Uiso 1 1 calc R . .
C29 C -0.0960(4) 0.3117(4) 0.7397(2) 0.0600(12) Uani 1 1 d . . .
H29A H -0.1042 0.2581 0.7694 0.072 Uiso 1 1 calc R . .
H29B H -0.1766 0.3365 0.7316 0.072 Uiso 1 1 calc R . .
C30 C -0.0039(6) 0.3957(5) 0.7773(3) 0.0791(17) Uani 1 1 d . . .
H30A H 0.0755 0.3699 0.7878 0.095 Uiso 1 1 calc R . .
H30B H 0.0079 0.4476 0.7466 0.095 Uiso 1 1 calc R . .
C31 C -0.0457(8) 0.4415(6) 0.8443(4) 0.116(3) Uani 1 1 d . . .
H31A H -0.1273 0.4622 0.8348 0.174 Uiso 1 1 calc R . .
H31B H 0.0112 0.4986 0.8635 0.174 Uiso 1 1 calc R . .
H31C H -0.0473 0.3927 0.8772 0.174 Uiso 1 1 calc R . .
C32 C -0.1620(4) 0.3756(3) 0.5838(2) 0.0541(11) Uani 1 1 d . . .
H32A H -0.2243 0.3845 0.6157 0.065 Uiso 1 1 calc R . .
H32B H -0.2053 0.3526 0.5379 0.065 Uiso 1 1 calc R . .
C33 C -0.0904(5) 0.4764(4) 0.5807(3) 0.0771(16) Uani 1 1 d . . .
H33A H -0.0534 0.5031 0.6273 0.092 Uiso 1 1 calc R . .
H33B H -0.0237 0.4674 0.5519 0.092 Uiso 1 1 calc R . .
C34 C -0.1696(7) 0.5488(5) 0.5521(4) 0.096(2) Uani 1 1 d . . .
H34A H -0.2089 0.5216 0.5067 0.144 Uiso 1 1 calc R . .
H34B H -0.1197 0.6101 0.5486 0.144 Uiso 1 1 calc R . .
H34C H -0.2320 0.5618 0.5824 0.144 Uiso 1 1 calc R . .
C35 C -0.1634(4) 0.3525(3) 0.2247(2) 0.0470(9) Uani 1 1 d . . .
C36 C -0.2380(4) 0.4069(3) 0.1830(2) 0.0555(11) Uani 1 1 d . . .
H36A H -0.1831 0.4467 0.1577 0.067 Uiso 1 1 calc R . .
H36B H -0.2884 0.3586 0.1485 0.067 Uiso 1 1 calc R . .
C37 C -0.3161(4) 0.4697(4) 0.2106(3) 0.0579(11) Uani 1 1 d . . .
H37A H -0.3989 0.4468 0.1878 0.070 Uiso 1 1 calc R . .
H37B H -0.2942 0.5352 0.1960 0.070 Uiso 1 1 calc R . .
C38 C -0.3258(4) 0.4850(3) 0.2835(2) 0.0547(11) Uani 1 1 d . . .
C39 C -0.2540(4) 0.4317(3) 0.3241(2) 0.0492(10) Uani 1 1 d . . .
H39A H -0.3098 0.3929 0.3495 0.059 Uiso 1 1 calc R . .
H39B H -0.2036 0.4800 0.3584 0.059 Uiso 1 1 calc R . .
C40 C -0.1723(4) 0.3646(3) 0.2976(2) 0.0462(9) Uani 1 1 d . . .
C41 C -0.1098(4) 0.3071(3) 0.3451(2) 0.0423(8) Uani 1 1 d . . .
H41A H -0.0657 0.3548 0.3823 0.051 Uiso 1 1 calc R . .
H41B H -0.1740 0.2696 0.3659 0.051 Uiso 1 1 calc R . .
C42 C 0.1586(3) 0.0322(3) 0.24689(19) 0.0407(8) Uani 1 1 d . . .
H42A H 0.1171 -0.0295 0.2588 0.049 Uiso 1 1 calc R . .
H42B H 0.2432 0.0372 0.2693 0.049 Uiso 1 1 calc R . .
C43 C 0.1661(3) 0.0178(3) 0.17344(19) 0.0420(8) Uani 1 1 d . . .
C44 C 0.2240(4) -0.0648(3) 0.1484(2) 0.0479(9) Uani 1 1 d . . .
H44A H 0.3080 -0.0568 0.1721 0.057 Uiso 1 1 calc R . .
H44B H 0.1818 -0.1234 0.1643 0.057 Uiso 1 1 calc R . .
C45 C 0.2331(5) -0.0880(4) 0.0782(2) 0.0585(12) Uani 1 1 d . . .
C46 C 0.1802(5) -0.0237(4) 0.0337(2) 0.0639(13) Uani 1 1 d . . .
H46A H 0.2456 0.0011 0.0076 0.077 Uiso 1 1 calc R . .
H46B H 0.1196 -0.0653 0.0003 0.077 Uiso 1 1 calc R . .
C47 C 0.1236(4) 0.0574(4) 0.0563(2) 0.0590(12) Uani 1 1 d . . .
H47A H 0.0400 0.0490 0.0322 0.071 Uiso 1 1 calc R . .
H47B H 0.1664 0.1154 0.0400 0.071 Uiso 1 1 calc R . .
C48 C 0.1132(4) 0.0824(3) 0.12691(19) 0.0450(9) Uani 1 1 d . . .
C49 C -0.4077(4) 0.5601(4) 0.3145(3) 0.0635(12) Uani 1 1 d . . .
C50 C -0.3262(5) 0.6526(4) 0.3491(3) 0.0763(16) Uani 1 1 d . . .
H50A H -0.2908 0.6878 0.3140 0.114 Uiso 1 1 calc R . .
H50B H -0.2609 0.6330 0.3805 0.114 Uiso 1 1 calc R . .
H50C H -0.3754 0.6957 0.3746 0.114 Uiso 1 1 calc R . .
C51 C -0.4788(6) 0.5107(5) 0.3699(4) 0.099(2) Uani 1 1 d . . .
H51A H -0.5287 0.5580 0.3909 0.149 Uiso 1 1 calc R . .
H51B H -0.4203 0.4910 0.4053 0.149 Uiso 1 1 calc R . .
H51C H -0.5313 0.4527 0.3478 0.149 Uiso 1 1 calc R . .
C52 C -0.5082(6) 0.5848(6) 0.2604(4) 0.097(2) Uani 1 1 d . . .
H52A H -0.5653 0.6237 0.2830 0.145 Uiso 1 1 calc R . .
H52B H -0.5520 0.5237 0.2368 0.145 Uiso 1 1 calc R . .
H52C H -0.4710 0.6225 0.2271 0.145 Uiso 1 1 calc R . .
C53 C 0.2903(7) -0.1790(5) 0.0478(3) 0.0859(19) Uani 1 1 d . . .
C54 C 0.3481(7) -0.2367(5) 0.1052(3) 0.093(2) Uani 1 1 d . . .
H54A H 0.3863 -0.2920 0.0843 0.139 Uiso 1 1 calc R . .
H54B H 0.2846 -0.2615 0.1317 0.139 Uiso 1 1 calc R . .
H54C H 0.4097 -0.1927 0.1355 0.139 Uiso 1 1 calc R . .
C55 C 0.1874(9) -0.2520(6) 0.0023(4) 0.140(4) Uani 1 1 d . . .
H55A H 0.2217 -0.3123 -0.0134 0.210 Uiso 1 1 calc R . .
H55B H 0.1560 -0.2206 -0.0374 0.210 Uiso 1 1 calc R . .
H55C H 0.1210 -0.2680 0.0295 0.210 Uiso 1 1 calc R . .
C56 C 0.3916(9) -0.1452(8) 0.0047(4) 0.156(5) Uani 1 1 d . . .
H56A H 0.4450 -0.0907 0.0309 0.234 Uiso 1 1 calc R . .
H56B H 0.3547 -0.1235 -0.0377 0.234 Uiso 1 1 calc R . .
H56C H 0.4392 -0.2001 -0.0064 0.234 Uiso 1 1 calc R . .
C57 C 0.1731(13) 0.3894(17) 0.0191(13) 0.186(4) Uiso 0.50 1 d PG . .
C58 C 0.242(2) 0.4613(16) -0.0119(12) 0.186(4) Uiso 0.50 1 d PG . .
C59 C 0.370(2) 0.4759(13) 0.0034(11) 0.186(4) Uiso 0.50 1 d PG . .
C60 C 0.4299(14) 0.4187(17) 0.0497(11) 0.186(4) Uiso 0.50 1 d PG . .
C61 C 0.361(2) 0.3468(16) 0.0807(10) 0.186(4) Uiso 0.50 1 d PG . .
C62 C 0.233(2) 0.3322(14) 0.0654(11) 0.186(4) Uiso 0.50 1 d PG . .
C63 C 0.117(3) 0.349(2) 0.0302(15) 0.186(4) Uiso 0.50 1 d P . .
O3 O 0.277(2) 0.3738(17) 0.0851(12) 0.111(6) Uiso 0.25 1 d P . .
C64 C 0.356(2) 0.275(2) 0.0766(15) 0.087(7) Uiso 0.25 1 d P . .
O4 O 0.3264(18) 0.5007(15) 0.0893(11) 0.105(6) Uiso 0.25 1 d P . .
C65 C 0.220(6) 0.470(5) 0.007(4) 0.22(3) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N2 178.51(13) . . ?
N4 Cu1 N3 90.14(15) . . ?
N2 Cu1 N3 89.29(15) . . ?
N4 Cu1 N1 90.01(14) . . ?
N2 Cu1 N1 90.55(13) . . ?
N3 Cu1 N1 179.33(13) . . ?
O1 Mn1 O2 90.63(12) . . ?
O1 Mn1 N10 157.88(13) . . ?
O2 Mn1 N10 89.47(13) . . ?
O1 Mn1 N9 89.60(13) . . ?
O2 Mn1 N9 160.52(14) . . ?
N10 Mn1 N9 83.11(13) . . ?
O1 Mn1 Cl1 103.12(10) . . ?
O2 Mn1 Cl1 103.79(10) . . ?
N10 Mn1 Cl1 98.33(10) . . ?
N9 Mn1 Cl1 95.12(10) . . ?
C35 O1 Mn1 130.5(3) . . ?
C48 O2 Mn1 131.2(2) . . ?
C14 N1 C1 108.2(3) . . ?
C14 N1 Cu1 126.5(2) . . ?
C1 N1 Cu1 125.3(3) . . ?
C2 N2 C5 105.1(3) . . ?
C2 N2 Cu1 127.4(3) . . ?
C5 N2 Cu1 127.5(3) . . ?
C6 N3 C9 106.4(3) . . ?
C6 N3 Cu1 127.5(3) . . ?
C9 N3 Cu1 126.1(3) . . ?
C13 N4 C10 105.6(3) . . ?
C13 N4 Cu1 127.2(2) . . ?
C10 N4 Cu1 127.2(3) . . ?
C2 N5 C1 122.1(3) . . ?
C5 N6 C6 121.6(4) . . ?
C10 N7 C9 122.4(3) . . ?
C13 N8 C14 121.8(4) . . ?
C41 N9 C15 123.9(3) . . ?
C41 N9 Mn1 126.8(3) . . ?
C15 N9 Mn1 109.2(2) . . ?
C42 N10 C16 122.9(3) . . ?
C42 N10 Mn1 127.7(2) . . ?
C16 N10 Mn1 109.4(2) . . ?
N5 C1 N1 128.1(3) . . ?
N5 C1 C16 123.6(3) . . ?
N1 C1 C16 108.3(3) . . ?
N5 C2 N2 126.5(3) . . ?
N5 C2 C3 122.4(3) . . ?
N2 C2 C3 111.1(3) . . ?
C4 C3 C2 106.4(3) . . ?
C4 C3 C17 130.5(4) . . ?
C2 C3 C17 123.1(3) . . ?
C3 C4 C5 106.1(3) . . ?
C3 C4 C20 129.7(4) . . ?
C5 C4 C20 124.1(3) . . ?
N6 C5 N2 126.5(4) . . ?
N6 C5 C4 122.2(4) . . ?
N2 C5 C4 111.3(3) . . ?
N6 C6 N3 127.5(4) . . ?
N6 C6 C7 121.5(4) . . ?
N3 C6 C7 111.1(4) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 C23 130.3(4) . . ?
C6 C7 C23 123.9(4) . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 C26 129.8(4) . . ?
C9 C8 C26 123.6(5) . . ?
N7 C9 N3 127.1(4) . . ?
N7 C9 C8 122.8(4) . . ?
N3 C9 C8 110.2(4) . . ?
N7 C10 N4 127.0(4) . . ?
N7 C10 C11 122.6(4) . . ?
N4 C10 C11 110.3(4) . . ?
C12 C11 C10 107.1(3) . . ?
C12 C11 C29 129.8(5) . . ?
C10 C11 C29 123.1(4) . . ?
C11 C12 C13 106.1(4) . . ?
C11 C12 C32 129.4(4) . . ?
C13 C12 C32 124.4(4) . . ?
N8 C13 N4 127.0(4) . . ?
N8 C13 C12 122.1(4) . . ?
N4 C13 C12 110.8(3) . . ?
N8 C14 N1 127.4(3) . . ?
N8 C14 C15 123.5(4) . . ?
N1 C14 C15 109.1(3) . . ?
C16 C15 N9 118.1(3) . . ?
C16 C15 C14 107.3(3) . . ?
N9 C15 C14 134.6(3) . . ?
C15 C16 N10 118.8(3) . . ?
C15 C16 C1 107.2(3) . . ?
N10 C16 C1 134.1(4) . . ?
C3 C17 C18 113.3(3) . . ?
C19 C18 C17 109.8(4) . . ?
C4 C20 C21 112.8(4) . . ?
C22 C21 C20 108.2(6) . . ?
C7 C23 C24 115.1(4) . . ?
C25 C24 C23 110.3(5) . . ?
C27 C26 C8 114.4(4) . . ?
C28 C27 C26 117.1(7) . . ?
C11 C29 C30 112.9(4) . . ?
C31 C30 C29 112.8(5) . . ?
C12 C32 C33 114.9(4) . . ?
C34 C33 C32 112.3(5) . . ?
O1 C35 C36 118.9(4) . . ?
O1 C35 C40 123.8(4) . . ?
C36 C35 C40 117.3(4) . . ?
C37 C36 C35 121.7(4) . . ?
C36 C37 C38 122.6(4) . . ?
C39 C38 C37 115.8(4) . . ?
C39 C38 C49 121.8(4) . . ?
C37 C38 C49 122.3(4) . . ?
C38 C39 C40 123.6(4) . . ?
C35 C40 C39 119.1(4) . . ?
C35 C40 C41 122.9(4) . . ?
C39 C40 C41 117.8(4) . . ?
N9 C41 C40 124.3(4) . . ?
N10 C42 C43 124.0(4) . . ?
C44 C43 C48 121.0(3) . . ?
C44 C43 C42 117.0(4) . . ?
C48 C43 C42 121.9(4) . . ?
C45 C44 C43 122.1(4) . . ?
C44 C45 C46 115.7(4) . . ?
C44 C45 C53 124.4(4) . . ?
C46 C45 C53 119.9(4) . . ?
C47 C46 C45 123.7(4) . . ?
C46 C47 C48 121.7(4) . . ?
O2 C48 C47 119.4(4) . . ?
O2 C48 C43 124.7(3) . . ?
C47 C48 C43 115.8(4) . . ?
C50 C49 C52 112.5(5) . . ?
C50 C49 C38 109.1(4) . . ?
C52 C49 C38 111.8(4) . . ?
C50 C49 C51 109.6(5) . . ?
C52 C49 C51 105.0(5) . . ?
C38 C49 C51 108.6(4) . . ?
C56 C53 C45 109.4(6) . . ?
C56 C53 C54 108.2(6) . . ?
C45 C53 C54 111.6(4) . . ?
C56 C53 C55 110.9(6) . . ?
C45 C53 C55 109.3(5) . . ?
C54 C53 C55 107.4(6) . . ?
C63 C57 C65 156(5) . . ?
C63 C57 C58 165(3) . . ?
C65 C57 C58 19(4) . . ?
C63 C57 C62 74(3) . . ?
C65 C57 C62 121(4) . . ?
C58 C57 C62 120.0 . . ?
C63 C57 O3 95(3) . . ?
C65 C57 O3 96(4) . . ?
C58 C57 O3 99.5(10) . . ?
C62 C57 O3 26.5(10) . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 C65 113(3) . . ?
C58 C59 C65 15(3) . . ?
C60 C59 O4 68.6(10) . . ?
C58 C59 O4 80.6(10) . . ?
C65 C59 O4 65(3) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 O4 82.2(10) . . ?
C59 C60 O4 66.0(11) . . ?
C64 C61 O3 112(3) . . ?
C64 C61 C60 133(3) . . ?
O3 C61 C60 105.5(17) . . ?
C64 C61 C62 84(3) . . ?
O3 C61 C62 31.7(16) . . ?
C60 C61 C62 120.0 . . ?
O3 C62 C61 46(2) . . ?
O3 C62 C57 97(2) . . ?
C61 C62 C57 120.0 . . ?
O3 C62 C63 122(3) . . ?
C61 C62 C63 154.9(15) . . ?
C57 C62 C63 34.9(15) . . ?
O3 C62 C64 80(3) . . ?
C61 C62 C64 36.2(13) . . ?
C57 C62 C64 141.2(15) . . ?
C63 C62 C64 154(2) . . ?
C57 C63 C62 71(2) . . ?
C57 C63 O3 59(2) . . ?
C62 C63 O3 19.1(12) . . ?
C57 C63 C65 14(3) . . ?
C62 C63 C65 81(2) . . ?
O3 C63 C65 67(2) . . ?
C62 O3 C61 102(3) . . ?
C62 O3 C64 74(3) . . ?
C61 O3 C64 32.3(17) . . ?
C62 O3 C57 56(2) . . ?
C61 O3 C57 126(2) . . ?
C64 O3 C57 117.4(18) . . ?
C62 O3 O4 144(3) . . ?
C61 O3 O4 98(2) . . ?
C64 O3 O4 130.0(18) . . ?
C57 O3 O4 87.8(15) . . ?
C62 O3 C63 38(2) . . ?
C61 O3 C63 134(2) . . ?
C64 O3 C63 111.0(18) . . ?
C57 O3 C63 25.9(11) . . ?
O4 O3 C63 108.5(15) . . ?
C61 C64 C62 59.5(18) . . ?
C61 C64 O3 35.3(19) . . ?
C62 C64 O3 26.5(10) . . ?
O3 O4 C59 87.6(13) . . ?
O3 O4 C60 65.9(12) . . ?
C59 O4 C60 45.3(6) . . ?
O3 O4 C65 74(2) . . ?
C59 O4 C65 53(2) . . ?
C60 O4 C65 87(3) . . ?
C57 C65 C59 115(5) . . ?
C57 C65 O4 99(5) . . ?
C59 C65 O4 61(3) . . ?
C57 C65 C63 10(2) . . ?
C59 C65 C63 124(4) . . ?
O4 C65 C63 101(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
Cu1 N4 1.912(3) . ?
Cu1 N2 1.915(3) . ?
Cu1 N3 1.932(3) . ?
Cu1 N1 1.936(3) . ?
Mn1 O1 1.869(3) . ?
Mn1 O2 1.876(3) . ?
Mn1 N10 2.017(3) . ?
Mn1 N9 2.026(3) . ?
Mn1 Cl1 2.3530(14) . ?
O1 C35 1.314(5) . ?
O2 C48 1.305(5) . ?
N1 C14 1.354(5) . ?
N1 C1 1.378(4) . ?
N2 C2 1.378(5) . ?
N2 C5 1.378(5) . ?
N3 C6 1.346(6) . ?
N3 C9 1.378(5) . ?
N4 C13 1.370(5) . ?
N4 C10 1.372(4) . ?
N5 C2 1.330(5) . ?
N5 C1 1.337(5) . ?
N6 C5 1.336(5) . ?
N6 C6 1.336(6) . ?
N7 C10 1.321(6) . ?
N7 C9 1.335(6) . ?
N8 C13 1.329(5) . ?
N8 C14 1.344(5) . ?
N9 C41 1.286(5) . ?
N9 C15 1.397(5) . ?
N10 C42 1.310(5) . ?
N10 C16 1.390(4) . ?
C1 C16 1.448(5) . ?
C2 C3 1.454(5) . ?
C3 C4 1.373(5) . ?
C3 C17 1.480(5) . ?
C4 C5 1.453(6) . ?
C4 C20 1.482(6) . ?
C6 C7 1.470(5) . ?
C7 C8 1.364(7) . ?
C7 C23 1.486(6) . ?
C8 C9 1.458(6) . ?
C8 C26 1.495(6) . ?
C10 C11 1.455(6) . ?
C11 C12 1.350(6) . ?
C11 C29 1.506(5) . ?
C12 C13 1.460(5) . ?
C12 C32 1.475(7) . ?
C14 C15 1.444(5) . ?
C15 C16 1.355(5) . ?
C17 C18 1.524(5) . ?
C18 C19 1.493(9) . ?
C20 C21 1.521(6) . ?
C21 C22 1.366(12) . ?
C23 C24 1.509(7) . ?
C24 C25 1.507(8) . ?
C26 C27 1.480(7) . ?
C27 C28 1.389(10) . ?
C29 C30 1.515(7) . ?
C30 C31 1.512(8) . ?
C32 C33 1.513(6) . ?
C33 C34 1.470(9) . ?
C35 C36 1.392(6) . ?
C35 C40 1.419(6) . ?
C36 C37 1.364(6) . ?
C37 C38 1.424(7) . ?
C38 C39 1.353(6) . ?
C38 C49 1.528(6) . ?
C39 C40 1.420(6) . ?
C40 C41 1.421(6) . ?
C42 C43 1.430(5) . ?
C43 C44 1.397(6) . ?
C43 C48 1.429(6) . ?
C44 C45 1.382(6) . ?
C45 C46 1.400(7) . ?
C45 C53 1.518(7) . ?
C46 C47 1.359(6) . ?
C47 C48 1.395(5) . ?
C49 C50 1.516(7) . ?
C49 C52 1.518(7) . ?
C49 C51 1.555(8) . ?
C53 C56 1.515(10) . ?
C53 C54 1.535(8) . ?
C53 C55 1.555(10) . ?
C57 C63 0.84(3) . ?
C57 C65 1.21(7) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 O3 1.66(3) . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 C65 1.63(7) . ?
C59 O4 1.79(3) . ?
C60 C61 1.3900 . ?
C60 O4 1.82(2) . ?
C61 C64 0.95(3) . ?
C61 O3 1.03(3) . ?
C61 C62 1.3900 . ?
C62 O3 0.75(3) . ?
C62 C63 1.42(4) . ?
C62 C64 1.60(4) . ?
C63 O3 1.92(3) . ?
C63 C65 2.01(7) . ?
O3 C64 1.65(3) . ?
O3 O4 1.74(3) . ?
O4 C65 1.85(8) . ?
