#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307262.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_4307262
loop_
_publ_author_name
'Li-Na Zhu'
'Na Xu'
'Wei Zhang'
'Dai-Zheng Liao'
'Kazuyoshi Yoshimura'
'Ko Mibu'
'Zong-Hui Jiang'
'Shi-Ping Yan'
'Peng Cheng'
_publ_section_title
;
Heteronuclear Complexes of Macrocyclic Oxamide with Co-ligands:
Syntheses, Crystal Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1297
_journal_page_last               1304
_journal_paper_doi               10.1021/ic061792m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C52 H48 Cu2 Mn N14 O14'
_chemical_formula_weight         1275.06
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.530(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.131(9)
_cell_length_b                   13.082(3)
_cell_length_c                   28.121(7)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.77
_cell_volume                     13096(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33524
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.742110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0792
_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)+(0.1580P)²+14.0329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                6042
_reflns_number_total             11552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061792msi20060921_033449.cif
_cod_data_source_block           040519a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        13096(6)
_cod_database_code               4307262
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70358(2) 0.70598(7) 0.61077(3) 0.0411(3) Uani 1 1 d . . .
Cu2 Cu 0.47553(3) 0.54515(8) 0.57776(4) 0.0534(3) Uani 1 1 d . . .
Mn1 Mn 0.62389(3) 0.55077(10) 0.71462(4) 0.0460(3) Uani 1 1 d . . .
N1 N 0.69816(17) 0.7341(5) 0.6755(2) 0.0441(15) Uani 1 1 d . . .
N2 N 0.67878(15) 0.5767(4) 0.6108(2) 0.0348(14) Uani 1 1 d . . .
N3 N 0.69785(17) 0.6876(5) 0.5385(2) 0.0446(16) Uani 1 1 d . . .
N4 N 0.70679(17) 0.8528(5) 0.5980(3) 0.0458(16) Uani 1 1 d . . .
N5 N 0.51389(17) 0.6473(5) 0.6079(2) 0.0466(16) Uani 1 1 d . . .
N6 N 0.51044(17) 0.4552(5) 0.6312(2) 0.0476(16) Uani 1 1 d . . .
N7 N 0.44685(19) 0.4277(7) 0.5365(3) 0.069(2) Uani 1 1 d . . .
N8 N 0.45707(19) 0.6172(7) 0.5095(3) 0.062(2) Uani 1 1 d . . .
O1 O 0.66444(14) 0.6661(4) 0.7187(2) 0.0540(14) Uani 1 1 d . . .
O2 O 0.63873(14) 0.5202(4) 0.64669(19) 0.0461(13) Uani 1 1 d . . .
O3 O 0.57747(15) 0.6509(4) 0.6632(2) 0.0554(14) Uani 1 1 d . . .
O4 O 0.57433(14) 0.4549(4) 0.6839(2) 0.0540(14) Uani 1 1 d . . .
O5 O 0.71055(19) 0.5979(5) 0.4457(3) 0.0776(19) Uani 1 1 d . . .
O6 O 0.64999(19) 0.6369(5) 0.4210(2) 0.0703(18) Uani 1 1 d D . .
O7 O 0.6867(2) 1.0822(6) 0.5962(4) 0.113(3) Uani 1 1 d . . .
O8 O 0.7478(2) 1.0600(5) 0.6183(3) 0.084(2) Uani 1 1 d D . .
O9 O 0.3890(2) 0.2475(7) 0.5100(3) 0.106(3) Uani 1 1 d . . .
O10 O 0.43728(19) 0.2096(7) 0.4886(3) 0.108(3) Uani 1 1 d D . .
C1 C 0.6759(2) 0.6669(6) 0.6836(3) 0.0412(18) Uani 1 1 d . . .
C2 C 0.6629(2) 0.5785(6) 0.6439(3) 0.0382(17) Uani 1 1 d . . .
C3 C 0.67350(19) 0.4962(6) 0.5754(3) 0.0385(17) Uani 1 1 d . . .
C4 C 0.6664(2) 0.3971(6) 0.5880(3) 0.0467(19) Uani 1 1 d . . .
H4 H 0.6656 0.3843 0.6200 0.056 Uiso 1 1 calc R . .
C5 C 0.6605(3) 0.3178(6) 0.5524(4) 0.061(2) Uani 1 1 d . . .
H5 H 0.6556 0.2524 0.5610 0.073 Uiso 1 1 calc R . .
C6 C 0.6617(3) 0.3343(7) 0.5046(4) 0.066(3) Uani 1 1 d . . .
H6 H 0.6571 0.2813 0.4807 0.079 Uiso 1 1 calc R . .
C7 C 0.6697(2) 0.4303(6) 0.4935(3) 0.055(2) Uani 1 1 d . . .
H7 H 0.6709 0.4414 0.4616 0.066 Uiso 1 1 calc R . .
C8 C 0.67615(19) 0.5119(6) 0.5272(3) 0.0372(17) Uani 1 1 d . . .
C9 C 0.68526(19) 0.6092(6) 0.5092(3) 0.0405(18) Uani 1 1 d . . .
C10 C 0.7094(3) 0.7813(6) 0.5199(4) 0.064(3) Uani 1 1 d . . .
H10A H 0.6974 0.7843 0.4820 0.077 Uiso 1 1 calc R . .
H10B H 0.7364 0.7814 0.5308 0.077 Uiso 1 1 calc R . .
C11 C 0.6978(3) 0.8737(6) 0.5432(3) 0.058(2) Uani 1 1 d . . .
H11A H 0.7110 0.9342 0.5402 0.070 Uiso 1 1 calc R . .
H11B H 0.6710 0.8858 0.5243 0.070 Uiso 1 1 calc R . .
C12 C 0.7146(2) 0.9237(6) 0.6319(4) 0.051(2) Uani 1 1 d . . .
C13 C 0.7217(2) 0.9106(6) 0.6870(4) 0.052(2) Uani 1 1 d . . .
C14 C 0.7368(3) 0.9914(8) 0.7228(4) 0.074(3) Uani 1 1 d . . .
H14 H 0.7412 1.0534 0.7101 0.089 Uiso 1 1 calc R . .
C15 C 0.7453(3) 0.9843(9) 0.7745(5) 0.086(3) Uani 1 1 d . . .
H15 H 0.7554 1.0398 0.7966 0.103 Uiso 1 1 calc R . .
C16 C 0.7386(3) 0.8945(9) 0.7935(4) 0.082(3) Uani 1 1 d . . .
H16 H 0.7447 0.8882 0.8290 0.098 Uiso 1 1 calc R . .
C17 C 0.7232(3) 0.8144(8) 0.7614(3) 0.069(3) Uani 1 1 d . . .
H17 H 0.7184 0.7545 0.7755 0.083 Uiso 1 1 calc R . .
C18 C 0.7142(2) 0.8183(7) 0.7086(3) 0.051(2) Uani 1 1 d . . .
C19 C 0.6838(3) 0.6132(6) 0.4549(3) 0.052(2) Uani 1 1 d . . .
C20 C 0.6463(3) 0.6478(10) 0.3670(3) 0.091(3) Uani 1 1 d D . .
H20A H 0.6514 0.5830 0.3545 0.110 Uiso 1 1 calc R . .
H20B H 0.6642 0.6978 0.3657 0.110 Uiso 1 1 calc R . .
C21 C 0.6068(4) 0.6820(16) 0.3333(5) 0.189(9) Uani 1 1 d D . .
H21A H 0.5894 0.6307 0.3336 0.283 Uiso 1 1 calc R . .
H21B H 0.6042 0.6922 0.2981 0.283 Uiso 1 1 calc R . .
H21C H 0.6017 0.7450 0.3467 0.283 Uiso 1 1 calc R . .
C22 C 0.7145(3) 1.0320(7) 0.6137(4) 0.073(3) Uani 1 1 d . . .
C23 C 0.7489(4) 1.1635(7) 0.5986(6) 0.125(5) Uani 1 1 d D . .
H23A H 0.7388 1.2132 0.6149 0.150 Uiso 1 1 calc R . .
H23B H 0.7347 1.1666 0.5610 0.150 Uiso 1 1 calc R . .
C24 C 0.7897(4) 1.1828(13) 0.6130(11) 0.254(15) Uani 1 1 d D . .
H24A H 0.8043 1.1284 0.6349 0.382 Uiso 1 1 calc R . .
H24B H 0.7969 1.2465 0.6315 0.382 Uiso 1 1 calc R . .
H24C H 0.7941 1.1860 0.5819 0.382 Uiso 1 1 calc R . .
C25 C 0.5459(2) 0.6088(6) 0.6412(3) 0.0432(18) Uani 1 1 d . . .
C26 C 0.5437(2) 0.4957(6) 0.6534(3) 0.0449(19) Uani 1 1 d . . .
C27 C 0.5022(2) 0.3562(7) 0.6423(3) 0.053(2) Uani 1 1 d . . .
C28 C 0.5232(3) 0.3081(7) 0.6894(4) 0.066(3) Uani 1 1 d . . .
H28 H 0.5435 0.3423 0.7144 0.080 Uiso 1 1 calc R . .
C29 C 0.5148(3) 0.2113(8) 0.7001(4) 0.083(3) Uani 1 1 d . . .
H29 H 0.5297 0.1814 0.7320 0.099 Uiso 1 1 calc R . .
C30 C 0.4849(4) 0.1579(10) 0.6649(6) 0.095(4) Uani 1 1 d . . .
H30 H 0.4792 0.0929 0.6730 0.114 Uiso 1 1 calc R . .
C31 C 0.4636(3) 0.2013(8) 0.6178(5) 0.081(3) Uani 1 1 d . . .
H31 H 0.4436 0.1646 0.5936 0.097 Uiso 1 1 calc R . .
C32 C 0.4712(2) 0.3003(7) 0.6049(4) 0.060(2) Uani 1 1 d . . .
C33 C 0.4476(2) 0.3327(9) 0.5537(4) 0.067(3) Uani 1 1 d . . .
C34 C 0.4200(3) 0.4636(10) 0.4831(4) 0.092(4) Uani 1 1 d . . .
H34A H 0.4127 0.4066 0.4588 0.111 Uiso 1 1 calc R . .
H34B H 0.3975 0.4913 0.4847 0.111 Uiso 1 1 calc R . .
C35 C 0.4389(3) 0.5445(10) 0.4646(4) 0.096(4) Uani 1 1 d . . .
H35A H 0.4206 0.5800 0.4345 0.115 Uiso 1 1 calc R . .
H35B H 0.4576 0.5140 0.4548 0.115 Uiso 1 1 calc R . .
C36 C 0.4618(2) 0.7108(9) 0.5022(3) 0.064(3) Uani 1 1 d D A .
C37 C 0.4829(3) 0.7820(8) 0.5444(4) 0.064(3) Uani 1 1 d . . .
C38 C 0.4781(4) 0.8862(10) 0.5329(5) 0.093(4) Uani 1 1 d . . .
H38 H 0.4622 0.9069 0.4993 0.112 Uiso 1 1 calc R . .
C39 C 0.4965(4) 0.9600(10) 0.5705(7) 0.113(5) Uani 1 1 d . . .
H39 H 0.4924 1.0290 0.5620 0.135 Uiso 1 1 calc R . .
C40 C 0.5213(4) 0.9308(8) 0.6210(6) 0.092(3) Uani 1 1 d . . .
H40 H 0.5337 0.9795 0.6465 0.110 Uiso 1 1 calc R . .
C41 C 0.5269(3) 0.8273(7) 0.6318(4) 0.066(2) Uani 1 1 d . . .
H41 H 0.5437 0.8076 0.6651 0.079 Uiso 1 1 calc R . .
C42 C 0.5087(2) 0.7520(7) 0.5958(4) 0.057(2) Uani 1 1 d . . .
C43 C 0.4208(3) 0.2604(9) 0.5145(4) 0.079(3) Uani 1 1 d . . .
C44 C 0.4170(3) 0.1200(8) 0.4568(4) 0.106(4) Uani 1 1 d D . .
H44A H 0.4027 0.0839 0.4727 0.127 Uiso 1 1 calc R . .
H44B H 0.4339 0.0728 0.4509 0.127 Uiso 1 1 calc R . .
C45 C 0.3920(3) 0.1742(11) 0.4078(5) 0.117(5) Uani 1 1 d D . .
H45A H 0.3784 0.2271 0.4161 0.176 Uiso 1 1 calc R . .
H45B H 0.3746 0.1263 0.3841 0.176 Uiso 1 1 calc R . .
H45C H 0.4070 0.2039 0.3917 0.176 Uiso 1 1 calc R . .
C46 C 0.4491(2) 0.7532(6) 0.4477(3) 0.094(4) Uani 1 1 d D . .
O11 O 0.4707(3) 0.7877(12) 0.4310(5) 0.077(4) Uani 0.602(19) 1 d PDU A 1
O12 O 0.4124(2) 0.7494(12) 0.4196(4) 0.069(4) Uani 0.602(19) 1 d PDU A 1
C47 C 0.3947(5) 0.7728(12) 0.3630(5) 0.076(6) Uani 0.602(19) 1 d PDU A 1
H47A H 0.3719 0.7330 0.3458 0.091 Uiso 0.602(19) 1 calc PR A 1
H47B H 0.4118 0.7569 0.3470 0.091 Uiso 0.602(19) 1 calc PR A 1
C48 C 0.3856(10) 0.8866(15) 0.3580(10) 0.210(17) Uani 0.602(19) 1 d PDU A 1
H48A H 0.3792 0.9075 0.3860 0.315 Uiso 0.602(19) 1 calc PR A 1
H48B H 0.3647 0.8996 0.3251 0.315 Uiso 0.602(19) 1 calc PR A 1
H48C H 0.4071 0.9246 0.3597 0.315 Uiso 0.602(19) 1 calc PR A 1
O11' O 0.4661(5) 0.7402(17) 0.4217(7) 0.097(9) Uani 0.398(19) 1 d PDU A 2
O12' O 0.4179(4) 0.8039(17) 0.4353(8) 0.079(7) Uani 0.398(19) 1 d PDU A 2
C47' C 0.4031(8) 0.851(3) 0.3840(9) 0.117(13) Uani 0.398(19) 1 d PDU A 2
H47C H 0.4217 0.8399 0.3700 0.140 Uiso 0.398(19) 1 calc PR A 2
H47D H 0.4022 0.9236 0.3894 0.140 Uiso 0.398(19) 1 calc PR A 2
C48' C 0.3652(9) 0.821(3) 0.3407(11) 0.149(17) Uani 0.398(19) 1 d PDU A 2
H48D H 0.3495 0.7925 0.3559 0.224 Uiso 0.398(19) 1 calc PR A 2
H48E H 0.3689 0.7720 0.3180 0.224 Uiso 0.398(19) 1 calc PR A 2
H48F H 0.3533 0.8811 0.3210 0.224 Uiso 0.398(19) 1 calc PR A 2
C49 C 0.6728(3) 0.3416(10) 0.7648(4) 0.073(3) Uani 1 1 d . . .
C50 C 0.7101(3) 0.2215(7) 0.8164(4) 0.062(2) Uani 1 1 d . . .
C51 C 0.6146(3) 0.6193(8) 0.8212(4) 0.065(3) Uani 1 1 d . . .
C52 C 0.5879(3) 0.6142(8) 0.8784(3) 0.067(3) Uani 1 1 d . . .
N9 N 0.6590(2) 0.4209(7) 0.7520(3) 0.075(2) Uani 1 1 d . . .
N10 N 0.6851(3) 0.2500(8) 0.7735(4) 0.127(5) Uani 1 1 d . . .
N11 N 0.7326(2) 0.1863(6) 0.8528(3) 0.067(2) Uani 1 1 d . . .
N12 N 0.6186(2) 0.6045(6) 0.7846(3) 0.072(2) Uani 1 1 d . . .
N13 N 0.6150(3) 0.6397(9) 0.8664(4) 0.109(4) Uani 1 1 d . . .
N14 N 0.5662(2) 0.5976(7) 0.8956(3) 0.078(2) Uani 1 1 d . . .
O13 O 0.7070(8) 0.046(2) 0.9213(12) 0.154(10) Uani 0.38 1 d PU . .
O14 O 0.5000 0.662(6) 0.7500 0.27(3) Uani 0.50 2 d SPU . .
O15 O 0.5000 0.566(4) 0.7500 0.218(19) Uani 0.50 2 d SPU . .
O16 O 0.4943(16) 0.717(4) 0.720(2) 0.18(2) Uani 0.25 1 d PU . .
O17 O 0.6266(12) 0.911(3) 0.7563(17) 0.235(18) Uani 0.38 1 d PU . .
O18 O 0.5889(13) 0.908(4) 0.894(2) 0.153(15) Uani 0.25 1 d PU . .
O19 O 0.6125(16) 0.940(4) 0.939(2) 0.19(2) Uani 0.25 1 d PU . .
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'
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
N2 Cu1 N1 85.2(2) . . ?
N2 Cu1 N3 92.9(2) . . ?
N1 Cu1 N3 167.7(3) . . ?
N2 Cu1 N4 156.4(2) . . ?
N1 Cu1 N4 91.5(3) . . ?
N3 Cu1 N4 85.3(3) . . ?
N2 Cu1 N11 110.7(3) . 4_656 ?
N1 Cu1 N11 97.1(3) . 4_656 ?
N3 Cu1 N11 94.9(3) . 4_656 ?
N4 Cu1 N11 92.9(3) . 4_656 ?
N5 Cu2 N6 84.9(3) . . ?
N5 Cu2 N7 161.9(3) . . ?
N6 Cu2 N7 91.6(3) . . ?
N5 Cu2 N8 90.0(3) . . ?
N6 Cu2 N8 152.7(3) . . ?
N7 Cu2 N8 84.9(4) . . ?
N5 Cu2 N14 100.9(3) . 2_656 ?
N6 Cu2 N14 108.1(3) . 2_656 ?
N7 Cu2 N14 97.1(3) . 2_656 ?
N8 Cu2 N14 99.2(3) . 2_656 ?
O1 Mn1 N9 102.6(3) . . ?
O1 Mn1 O4 160.6(2) . . ?
N9 Mn1 O4 91.3(3) . . ?
O1 Mn1 N12 94.0(3) . . ?
N9 Mn1 N12 95.4(3) . . ?
O4 Mn1 N12 98.1(3) . . ?
O1 Mn1 O3 90.4(2) . . ?
N9 Mn1 O3 164.4(3) . . ?
O4 Mn1 O3 74.1(2) . . ?
N12 Mn1 O3 92.2(3) . . ?
O1 Mn1 O2 74.12(19) . . ?
N9 Mn1 O2 86.4(3) . . ?
O4 Mn1 O2 93.6(2) . . ?
N12 Mn1 O2 168.1(3) . . ?
O3 Mn1 O2 88.9(2) . . ?
C1 N1 C18 123.5(7) . . ?
C1 N1 Cu1 111.6(5) . . ?
C18 N1 Cu1 124.8(5) . . ?
C2 N2 C3 122.7(6) . . ?
C2 N2 Cu1 111.4(5) . . ?
C3 N2 Cu1 125.3(5) . . ?
C9 N3 C10 122.0(7) . . ?
C9 N3 Cu1 127.8(5) . . ?
C10 N3 Cu1 110.2(5) . . ?
C12 N4 C11 122.2(7) . . ?
C12 N4 Cu1 126.0(6) . . ?
C11 N4 Cu1 111.8(5) . . ?
C25 N5 C42 123.0(7) . . ?
C25 N5 Cu2 112.7(5) . . ?
C42 N5 Cu2 124.2(5) . . ?
C26 N6 C27 123.2(7) . . ?
C26 N6 Cu2 111.4(5) . . ?
C27 N6 Cu2 125.2(5) . . ?
C33 N7 C34 123.6(9) . . ?
C33 N7 Cu2 126.4(6) . . ?
C34 N7 Cu2 109.6(7) . . ?
C36 N8 C35 121.7(9) . . ?
C36 N8 Cu2 126.6(7) . . ?
C35 N8 Cu2 111.5(7) . . ?
C1 O1 Mn1 117.6(5) . . ?
C2 O2 Mn1 114.6(5) . . ?
C25 O3 Mn1 115.7(5) . . ?
C26 O4 Mn1 117.7(5) . . ?
C19 O6 C20 114.3(7) . . ?
C22 O8 C23 114.0(9) . . ?
C43 O10 C44 117.6(8) . . ?
O1 C1 N1 128.6(7) . . ?
O1 C1 C2 116.7(7) . . ?
N1 C1 C2 114.8(6) . . ?
O2 C2 N2 129.0(7) . . ?
O2 C2 C1 116.5(6) . . ?
N2 C2 C1 114.5(6) . . ?
C4 C3 N2 120.2(7) . . ?
C4 C3 C8 118.4(7) . . ?
N2 C3 C8 121.4(6) . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 118.1(8) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C8 123.3(8) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C7 C8 C3 118.7(7) . . ?
C7 C8 C9 115.8(7) . . ?
C3 C8 C9 125.5(6) . . ?
N3 C9 C8 123.9(7) . . ?
N3 C9 C19 117.9(7) . . ?
C8 C9 C19 117.8(7) . . ?
N3 C10 C11 108.2(7) . . ?
N3 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N3 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N4 C11 C10 108.7(7) . . ?
N4 C11 H11A 109.9 . . ?
C10 C11 H11A 110.0 . . ?
N4 C11 H11B 110.0 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N4 C12 C13 126.0(7) . . ?
N4 C12 C22 117.7(8) . . ?
C13 C12 C22 116.2(8) . . ?
C14 C13 C18 115.4(9) . . ?
C14 C13 C12 120.4(8) . . ?
C18 C13 C12 124.3(7) . . ?
C15 C14 C13 123.9(10) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C14 C15 C16 118.7(10) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.9(10) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 122.3(10) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 N1 121.8(8) . . ?
C17 C18 C13 118.8(8) . . ?
N1 C18 C13 119.4(7) . . ?
O5 C19 O6 126.5(8) . . ?
O5 C19 C9 123.0(8) . . ?
O6 C19 C9 110.5(7) . . ?
O6 C20 C21 108.3(9) . . ?
O6 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
O6 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 O8 126.1(10) . . ?
O7 C22 C12 122.1(9) . . ?
O8 C22 C12 111.7(9) . . ?
O8 C23 C24 104.5(11) . . ?
O8 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
O8 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 N5 129.4(7) . . ?
O3 C25 C26 116.7(6) . . ?
N5 C25 C26 113.9(7) . . ?
O4 C26 N6 129.1(8) . . ?
O4 C26 C25 115.8(7) . . ?
N6 C26 C25 115.1(7) . . ?
C28 C27 N6 122.2(8) . . ?
C28 C27 C32 117.0(8) . . ?
N6 C27 C32 120.8(8) . . ?
C29 C28 C27 121.9(10) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 121.5(11) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 118.9(11) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 121.8(11) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 114.8(10) . . ?
C31 C32 C27 118.9(9) . . ?
C33 C32 C27 126.2(9) . . ?
N7 C33 C32 123.8(9) . . ?
N7 C33 C43 114.8(9) . . ?
C32 C33 C43 121.4(10) . . ?
C35 C34 N7 108.9(8) . . ?
C35 C34 H34A 109.9 . . ?
N7 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
N7 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 N8 106.6(9) . . ?
C34 C35 H35A 110.4 . . ?
N8 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
N8 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
N8 C36 C37 123.6(8) . . ?
N8 C36 C46 120.8(8) . . ?
C37 C36 C46 115.3(8) . . ?
C38 C37 C42 118.1(11) . . ?
C38 C37 C36 117.2(10) . . ?
C42 C37 C36 124.6(9) . . ?
C39 C38 C37 121.6(12) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 120.2(11) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.0(12) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C42 C41 C40 123.4(10) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C41 C42 N5 122.6(8) . . ?
C41 C42 C37 118.6(9) . . ?
N5 C42 C37 118.8(9) . . ?
O9 C43 O10 125.7(9) . . ?
O9 C43 C33 122.6(9) . . ?
O10 C43 C33 111.6(8) . . ?
O10 C44 C45 99.3(9) . . ?
O10 C44 H44A 111.9 . . ?
C45 C44 H44A 111.9 . . ?
O10 C44 H44B 111.9 . . ?
C45 C44 H44B 111.9 . . ?
H44A C44 H44B 109.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O11' C46 O11 32.3(8) . . ?
O11' C46 O12' 127.6(11) . . ?
O11 C46 O12' 115.7(10) . . ?
O11' C46 O12 112.0(11) . . ?
O11 C46 O12 122.8(9) . . ?
O12' C46 O12 36.4(8) . . ?
O11' C46 C36 122.7(10) . . ?
O11 C46 C36 122.8(8) . . ?
O12' C46 C36 109.7(9) . . ?
O12 C46 C36 114.4(7) . . ?
C46 O12 C47 122.9(11) . . ?
O12 C47 C48 106.8(9) . . ?
O12 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O12 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C46 O12' C47' 115.1(19) . . ?
O12' C47' C48' 123(2) . . ?
O12' C47' H47C 106.6 . . ?
C48' C47' H47C 106.6 . . ?
O12' C47' H47D 106.6 . . ?
C48' C47' H47D 106.6 . . ?
H47C C47' H47D 106.5 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
N9 C49 N10 172.9(11) . . ?
N11 C50 N10 172.9(11) . . ?
N12 C51 N13 171.9(10) . . ?
N14 C52 N13 170.9(10) . . ?
C49 N9 Mn1 167.6(8) . . ?
C50 N10 C49 123.0(10) . . ?
C50 N11 Cu1 130.8(8) . 4_646 ?
C51 N12 Mn1 170.9(8) . . ?
C52 N13 C51 122.2(9) . . ?
C52 N14 Cu2 171.7(9) . 2_656 ?
O16 O14 O16 95(10) . 2_656 ?
O16 O14 O15 133(5) . . ?
O16 O14 O15 133(5) 2_656 . ?
O14 O16 O16 43(5) . 2_656 ?
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 N2 1.950(5) . ?
Cu1 N1 1.954(6) . ?
Cu1 N3 1.964(6) . ?
Cu1 N4 1.967(6) . ?
Cu1 N11 2.287(8) 4_656 ?
Cu2 N5 1.923(7) . ?
Cu2 N6 1.952(6) . ?
Cu2 N7 1.971(8) . ?
Cu2 N8 1.986(8) . ?
Cu2 N14 2.171(8) 2_656 ?
Mn1 O1 2.157(5) . ?
Mn1 N9 2.163(9) . ?
Mn1 O4 2.165(5) . ?
Mn1 N12 2.179(8) . ?
Mn1 O3 2.219(6) . ?
Mn1 O2 2.251(5) . ?
N1 C1 1.320(9) . ?
N1 C18 1.411(10) . ?
N2 C2 1.316(9) . ?
N2 C3 1.403(9) . ?
N3 C9 1.279(9) . ?
N3 C10 1.477(10) . ?
N4 C12 1.273(10) . ?
N4 C11 1.457(10) . ?
N5 C25 1.314(9) . ?
N5 C42 1.406(11) . ?
N6 C26 1.301(9) . ?
N6 C27 1.399(10) . ?
N7 C33 1.329(12) . ?
N7 C34 1.508(13) . ?
N8 C36 1.267(12) . ?
N8 C35 1.503(13) . ?
O1 C1 1.245(8) . ?
O2 C2 1.242(8) . ?
O3 C25 1.256(9) . ?
O4 C26 1.265(9) . ?
O5 C19 1.196(10) . ?
O6 C19 1.306(10) . ?
O6 C20 1.472(7) . ?
O7 C22 1.190(11) . ?
O8 C22 1.304(12) . ?
O8 C23 1.471(8) . ?
O9 C43 1.210(11) . ?
O10 C43 1.332(12) . ?
O10 C44 1.487(8) . ?
C1 C2 1.540(10) . ?
C3 C4 1.400(10) . ?
C3 C8 1.418(10) . ?
C4 C5 1.392(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.468(10) . ?
C9 C19 1.505(11) . ?
C10 C11 1.532(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.468(12) . ?
C12 C22 1.506(12) . ?
C13 C14 1.409(12) . ?
C13 C18 1.434(12) . ?
C14 C15 1.353(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(12) . ?
C17 H17 0.9300 . ?
C20 C21 1.506(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C24 1.494(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.529(11) . ?
C27 C28 1.386(12) . ?
C27 C32 1.434(12) . ?
C28 C29 1.373(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.414(13) . ?
C33 C43 1.500(13) . ?
C34 C35 1.502(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.465(14) . ?
C36 C46 1.507(12) . ?
C37 C38 1.396(14) . ?
C37 C42 1.432(12) . ?
C38 C39 1.391(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.400(18) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(13) . ?
C41 H41 0.9300 . ?
C44 C45 1.498(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O11' 1.186(8) . ?
C46 O11 1.212(8) . ?
C46 O12' 1.303(9) . ?
C46 O12 1.321(8) . ?
O12 C47 1.481(9) . ?
C47 C48 1.524(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O12' C47' 1.447(10) . ?
C47' C48' 1.526(10) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49 N9 1.156(12) . ?
C49 N10 1.278(15) . ?
C50 N11 1.134(11) . ?
C50 N10 1.253(13) . ?
C51 N12 1.121(10) . ?
C51 N13 1.291(12) . ?
C52 N14 1.158(11) . ?
C52 N13 1.285(12) . ?
N11 Cu1 2.286(7) 4_646 ?
N14 Cu2 2.171(8) 2_656 ?
O14 O16 1.04(7) . ?
O14 O16 1.04(7) 2_656 ?
O14 O15 1.27(7) . ?
O16 O16 1.53(12) 2_656 ?
O18 O19 1.28(6) . ?
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
N2 Cu1 N1 C1 -10.9(5) . . . . ?
N3 Cu1 N1 C1 70.8(14) . . . . ?
N4 Cu1 N1 C1 145.7(5) . . . . ?
N11 Cu1 N1 C1 -121.1(5) 4_656 . . . ?
N2 Cu1 N1 C18 172.2(6) . . . . ?
N3 Cu1 N1 C18 -106.2(13) . . . . ?
N4 Cu1 N1 C18 -31.2(6) . . . . ?
N11 Cu1 N1 C18 61.9(6) 4_656 . . . ?
N1 Cu1 N2 C2 14.6(5) . . . . ?
N3 Cu1 N2 C2 -153.2(5) . . . . ?
N4 Cu1 N2 C2 -68.1(8) . . . . ?
N11 Cu1 N2 C2 110.5(5) 4_656 . . . ?
N1 Cu1 N2 C3 -173.9(6) . . . . ?
N3 Cu1 N2 C3 18.3(6) . . . . ?
N4 Cu1 N2 C3 103.4(8) . . . . ?
N11 Cu1 N2 C3 -78.0(6) 4_656 . . . ?
N2 Cu1 N3 C9 -6.1(7) . . . . ?
N1 Cu1 N3 C9 -86.9(14) . . . . ?
N4 Cu1 N3 C9 -162.5(7) . . . . ?
N11 Cu1 N3 C9 105.0(7) 4_656 . . . ?
N2 Cu1 N3 C10 172.3(6) . . . . ?
N1 Cu1 N3 C10 91.5(13) . . . . ?
N4 Cu1 N3 C10 15.9(6) . . . . ?
N11 Cu1 N3 C10 -76.7(6) 4_656 . . . ?
N2 Cu1 N4 C12 100.3(9) . . . . ?
N1 Cu1 N4 C12 18.8(7) . . . . ?
N3 Cu1 N4 C12 -173.1(7) . . . . ?
N11 Cu1 N4 C12 -78.4(7) 4_656 . . . ?
N2 Cu1 N4 C11 -77.8(9) . . . . ?
N1 Cu1 N4 C11 -159.3(6) . . . . ?
N3 Cu1 N4 C11 8.9(5) . . . . ?
N11 Cu1 N4 C11 103.5(6) 4_656 . . . ?
N6 Cu2 N5 C25 11.0(5) . . . . ?
N7 Cu2 N5 C25 -68.6(12) . . . . ?
N8 Cu2 N5 C25 -142.1(5) . . . . ?
N14 Cu2 N5 C25 118.5(5) 2_656 . . . ?
N6 Cu2 N5 C42 -169.2(6) . . . . ?
N7 Cu2 N5 C42 111.2(11) . . . . ?
N8 Cu2 N5 C42 37.6(6) . . . . ?
N14 Cu2 N5 C42 -61.7(7) 2_656 . . . ?
N5 Cu2 N6 C26 -12.7(5) . . . . ?
N7 Cu2 N6 C26 149.5(6) . . . . ?
N8 Cu2 N6 C26 67.4(9) . . . . ?
N14 Cu2 N6 C26 -112.5(6) 2_656 . . . ?
N5 Cu2 N6 C27 172.0(7) . . . . ?
N7 Cu2 N6 C27 -25.9(7) . . . . ?
N8 Cu2 N6 C27 -108.0(9) . . . . ?
N14 Cu2 N6 C27 72.1(7) 2_656 . . . ?
N5 Cu2 N7 C33 96.8(13) . . . . ?
N6 Cu2 N7 C33 18.3(8) . . . . ?
N8 Cu2 N7 C33 171.2(8) . . . . ?
N14 Cu2 N7 C33 -90.1(8) 2_656 . . . ?
N5 Cu2 N7 C34 -89.7(11) . . . . ?
N6 Cu2 N7 C34 -168.2(7) . . . . ?
N8 Cu2 N7 C34 -15.4(6) . . . . ?
N14 Cu2 N7 C34 83.3(7) 2_656 . . . ?
N5 Cu2 N8 C36 -22.8(8) . . . . ?
N6 Cu2 N8 C36 -101.7(9) . . . . ?
N7 Cu2 N8 C36 174.6(8) . . . . ?
N14 Cu2 N8 C36 78.2(8) 2_656 . . . ?
N5 Cu2 N8 C35 151.8(6) . . . . ?
N6 Cu2 N8 C35 73.0(9) . . . . ?
N7 Cu2 N8 C35 -10.7(6) . . . . ?
N14 Cu2 N8 C35 -107.1(7) 2_656 . . . ?
N9 Mn1 O1 C1 85.1(6) . . . . ?
O4 Mn1 O1 C1 -49.7(10) . . . . ?
N12 Mn1 O1 C1 -178.5(6) . . . . ?
O3 Mn1 O1 C1 -86.2(6) . . . . ?
O2 Mn1 O1 C1 2.6(5) . . . . ?
O1 Mn1 O2 C2 2.0(5) . . . . ?
N9 Mn1 O2 C2 -102.2(5) . . . . ?
O4 Mn1 O2 C2 166.7(5) . . . . ?
N12 Mn1 O2 C2 -3.1(15) . . . . ?
O3 Mn1 O2 C2 92.7(5) . . . . ?
O1 Mn1 O3 C25 168.0(5) . . . . ?
N9 Mn1 O3 C25 21.2(12) . . . . ?
O4 Mn1 O3 C25 -0.2(5) . . . . ?
N12 Mn1 O3 C25 -98.0(6) . . . . ?
O2 Mn1 O3 C25 93.9(5) . . . . ?
O1 Mn1 O4 C26 -38.8(10) . . . . ?
N9 Mn1 O4 C26 -174.9(6) . . . . ?
N12 Mn1 O4 C26 89.4(6) . . . . ?
O3 Mn1 O4 C26 -0.6(5) . . . . ?
O2 Mn1 O4 C26 -88.5(6) . . . . ?
Mn1 O1 C1 N1 174.2(6) . . . . ?
Mn1 O1 C1 C2 -6.0(8) . . . . ?
C18 N1 C1 O1 2.3(13) . . . . ?
Cu1 N1 C1 O1 -174.7(7) . . . . ?
C18 N1 C1 C2 -177.5(6) . . . . ?
Cu1 N1 C1 C2 5.5(8) . . . . ?
Mn1 O2 C2 N2 175.9(6) . . . . ?
Mn1 O2 C2 C1 -5.4(8) . . . . ?
C3 N2 C2 O2 -8.1(12) . . . . ?
Cu1 N2 C2 O2 163.6(6) . . . . ?
C3 N2 C2 C1 173.1(6) . . . . ?
Cu1 N2 C2 C1 -15.1(7) . . . . ?
O1 C1 C2 O2 7.9(10) . . . . ?
N1 C1 C2 O2 -172.3(6) . . . . ?
O1 C1 C2 N2 -173.2(6) . . . . ?
N1 C1 C2 N2 6.6(9) . . . . ?
C2 N2 C3 C4 -29.4(10) . . . . ?
Cu1 N2 C3 C4 160.0(5) . . . . ?
C2 N2 C3 C8 152.2(7) . . . . ?
Cu1 N2 C3 C8 -18.4(9) . . . . ?
N2 C3 C4 C5 178.8(7) . . . . ?
C8 C3 C4 C5 -2.8(11) . . . . ?
C3 C4 C5 C6 0.4(13) . . . . ?
C4 C5 C6 C7 1.5(14) . . . . ?
C5 C6 C7 C8 -1.0(14) . . . . ?
C6 C7 C8 C3 -1.4(13) . . . . ?
C6 C7 C8 C9 178.7(8) . . . . ?
C4 C3 C8 C7 3.3(10) . . . . ?
N2 C3 C8 C7 -178.3(7) . . . . ?
C4 C3 C8 C9 -176.8(7) . . . . ?
N2 C3 C8 C9 1.5(11) . . . . ?
C10 N3 C9 C8 175.1(7) . . . . ?
Cu1 N3 C9 C8 -6.7(11) . . . . ?
C10 N3 C9 C19 2.2(11) . . . . ?
Cu1 N3 C9 C19 -179.7(6) . . . . ?
C7 C8 C9 N3 -168.3(7) . . . . ?
C3 C8 C9 N3 11.8(11) . . . . ?
C7 C8 C9 C19 4.7(10) . . . . ?
C3 C8 C9 C19 -175.2(7) . . . . ?
C9 N3 C10 C11 142.5(7) . . . . ?
Cu1 N3 C10 C11 -36.0(8) . . . . ?
C12 N4 C11 C10 151.3(7) . . . . ?
Cu1 N4 C11 C10 -30.6(8) . . . . ?
N3 C10 C11 N4 43.2(9) . . . . ?
C11 N4 C12 C13 175.9(7) . . . . ?
Cu1 N4 C12 C13 -2.0(11) . . . . ?
C11 N4 C12 C22 -0.4(12) . . . . ?
Cu1 N4 C12 C22 -178.3(6) . . . . ?
N4 C12 C13 C14 168.1(8) . . . . ?
C22 C12 C13 C14 -15.5(12) . . . . ?
N4 C12 C13 C18 -11.7(13) . . . . ?
C22 C12 C13 C18 164.6(8) . . . . ?
C18 C13 C14 C15 2.2(14) . . . . ?
C12 C13 C14 C15 -177.7(9) . . . . ?
C13 C14 C15 C16 -0.7(16) . . . . ?
C14 C15 C16 C17 -1.2(17) . . . . ?
C15 C16 C17 C18 1.4(16) . . . . ?
C16 C17 C18 N1 180.0(9) . . . . ?
C16 C17 C18 C13 0.2(14) . . . . ?
C1 N1 C18 C17 30.8(12) . . . . ?
Cu1 N1 C18 C17 -152.6(7) . . . . ?
C1 N1 C18 C13 -149.4(8) . . . . ?
Cu1 N1 C18 C13 27.2(10) . . . . ?
C14 C13 C18 C17 -1.9(12) . . . . ?
C12 C13 C18 C17 178.0(8) . . . . ?
C14 C13 C18 N1 178.4(7) . . . . ?
C12 C13 C18 N1 -1.8(12) . . . . ?
C20 O6 C19 O5 -1.9(13) . . . . ?
C20 O6 C19 C9 177.0(8) . . . . ?
N3 C9 C19 O5 80.7(11) . . . . ?
C8 C9 C19 O5 -92.7(10) . . . . ?
N3 C9 C19 O6 -98.2(8) . . . . ?
C8 C9 C19 O6 88.4(9) . . . . ?
C19 O6 C20 C21 -176.2(11) . . . . ?
C23 O8 C22 O7 -1.1(17) . . . . ?
C23 O8 C22 C12 177.0(10) . . . . ?
N4 C12 C22 O7 86.3(13) . . . . ?
C13 C12 C22 O7 -90.4(13) . . . . ?
N4 C12 C22 O8 -91.9(10) . . . . ?
C13 C12 C22 O8 91.4(10) . . . . ?
C22 O8 C23 C24 174.1(14) . . . . ?
Mn1 O3 C25 N5 -177.7(6) . . . . ?
Mn1 O3 C25 C26 0.8(8) . . . . ?
C42 N5 C25 O3 -8.7(13) . . . . ?
Cu2 N5 C25 O3 171.1(7) . . . . ?
C42 N5 C25 C26 172.8(7) . . . . ?
Cu2 N5 C25 C26 -7.4(8) . . . . ?
Mn1 O4 C26 N6 -178.2(6) . . . . ?
Mn1 O4 C26 C25 1.1(8) . . . . ?
C27 N6 C26 O4 6.6(13) . . . . ?
Cu2 N6 C26 O4 -168.9(7) . . . . ?
C27 N6 C26 C25 -172.8(7) . . . . ?
Cu2 N6 C26 C25 11.8(8) . . . . ?
O3 C25 C26 O4 -1.3(10) . . . . ?
N5 C25 C26 O4 177.4(7) . . . . ?
O3 C25 C26 N6 178.2(7) . . . . ?
N5 C25 C26 N6 -3.1(10) . . . . ?
C26 N6 C27 C28 25.0(12) . . . . ?
Cu2 N6 C27 C28 -160.1(7) . . . . ?
C26 N6 C27 C32 -155.5(8) . . . . ?
Cu2 N6 C27 C32 19.3(11) . . . . ?
N6 C27 C28 C29 179.4(9) . . . . ?
C32 C27 C28 C29 0.0(14) . . . . ?
C27 C28 C29 C30 -0.8(16) . . . . ?
C28 C29 C30 C31 1.4(17) . . . . ?
C29 C30 C31 C32 -1.2(17) . . . . ?
C30 C31 C32 C33 177.4(10) . . . . ?
C30 C31 C32 C27 0.4(15) . . . . ?
C28 C27 C32 C31 0.2(12) . . . . ?
N6 C27 C32 C31 -179.3(8) . . . . ?
C28 C27 C32 C33 -176.4(9) . . . . ?
N6 C27 C32 C33 4.1(13) . . . . ?
C34 N7 C33 C32 -176.0(9) . . . . ?
Cu2 N7 C33 C32 -3.5(13) . . . . ?
C34 N7 C33 C43 3.5(13) . . . . ?
Cu2 N7 C33 C43 176.0(6) . . . . ?
C31 C32 C33 N7 170.7(9) . . . . ?
C27 C32 C33 N7 -12.6(15) . . . . ?
C31 C32 C33 C43 -8.8(13) . . . . ?
C27 C32 C33 C43 168.0(9) . . . . ?
C33 N7 C34 C35 -147.7(10) . . . . ?
Cu2 N7 C34 C35 38.6(10) . . . . ?
N7 C34 C35 N8 -46.6(12) . . . . ?
C36 N8 C35 C34 -151.0(9) . . . . ?
Cu2 N8 C35 C34 34.0(10) . . . . ?
C35 N8 C36 C37 -173.3(8) . . . . ?
Cu2 N8 C36 C37 0.9(12) . . . . ?
C35 N8 C36 C46 0.4(12) . . . . ?
Cu2 N8 C36 C46 174.6(5) . . . . ?
N8 C36 C37 C38 -164.3(9) . . . . ?
C46 C36 C37 C38 21.7(11) . . . . ?
N8 C36 C37 C42 17.8(13) . . . . ?
C46 C36 C37 C42 -156.2(7) . . . . ?
C42 C37 C38 C39 -2.6(15) . . . . ?
C36 C37 C38 C39 179.4(10) . . . . ?
C37 C38 C39 C40 1.5(18) . . . . ?
C38 C39 C40 C41 0.5(18) . . . . ?
C39 C40 C41 C42 -1.4(16) . . . . ?
C40 C41 C42 N5 -178.2(9) . . . . ?
C40 C41 C42 C37 0.3(14) . . . . ?
C25 N5 C42 C41 -32.9(12) . . . . ?
Cu2 N5 C42 C41 147.3(7) . . . . ?
C25 N5 C42 C37 148.6(8) . . . . ?
Cu2 N5 C42 C37 -31.2(10) . . . . ?
C38 C37 C42 C41 1.7(12) . . . . ?
C36 C37 C42 C41 179.5(8) . . . . ?
C38 C37 C42 N5 -179.8(8) . . . . ?
C36 C37 C42 N5 -1.9(12) . . . . ?
C44 O10 C43 O9 -8.7(18) . . . . ?
C44 O10 C43 C33 167.2(9) . . . . ?
N7 C33 C43 O9 -90.1(14) . . . . ?
C32 C33 C43 O9 89.4(14) . . . . ?
N7 C33 C43 O10 93.8(12) . . . . ?
C32 C33 C43 O10 -86.7(12) . . . . ?
C43 O10 C44 C45 84.2(12) . . . . ?
N8 C36 C46 O11' -77.5(14) . . . . ?
C37 C36 C46 O11' 96.7(13) . . . . ?
N8 C36 C46 O11 -116.2(10) . . . . ?
C37 C36 C46 O11 58.1(10) . . . . ?
N8 C36 C46 O12' 102.7(14) . . . . ?
C37 C36 C46 O12' -83.1(13) . . . . ?
N8 C36 C46 O12 63.7(11) . . . . ?
C37 C36 C46 O12 -122.1(9) . . . . ?
O11' C46 O12 C47 -25.5(15) . . . . ?
O11 C46 O12 C47 9.0(12) . . . . ?
O12' C46 O12 C47 98.7(19) . . . . ?
C36 C46 O12 C47 -170.8(12) . . . . ?
C46 O12 C47 C48 -91(2) . . . . ?
O11' C46 O12' C47' -1.0(19) . . . . ?
O11 C46 O12' C47' 35(2) . . . . ?
O12 C46 O12' C47' -77(2) . . . . ?
C36 C46 O12' C47' 178.8(19) . . . . ?
C46 O12' C47' C48' 117(4) . . . . ?
N10 C49 N9 Mn1 12(14) . . . . ?
O1 Mn1 N9 C49 -139(4) . . . . ?
O4 Mn1 N9 C49 27(4) . . . . ?
N12 Mn1 N9 C49 125(4) . . . . ?
O3 Mn1 N9 C49 7(5) . . . . ?
O2 Mn1 N9 C49 -66(4) . . . . ?
N11 C50 N10 C49 -174(100) . . . . ?
N9 C49 N10 C50 -175(100) . . . . ?
N10 C50 N11 Cu1 102(10) . . . 4_646 ?
N13 C51 N12 Mn1 117(8) . . . . ?
O1 Mn1 N12 C51 -153(5) . . . . ?
N9 Mn1 N12 C51 -50(5) . . . . ?
O4 Mn1 N12 C51 42(5) . . . . ?
O3 Mn1 N12 C51 116(5) . . . . ?
O2 Mn1 N12 C51 -148(5) . . . . ?
N14 C52 N13 C51 -179(100) . . . . ?
N12 C51 N13 C52 -167(8) . . . . ?
N13 C52 N14 Cu2 -141(6) . . . 2_656 ?
O15 O14 O16 O16 180.00(9) . . . 2_656 ?
