#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316270.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_4316270
loop_
_publ_author_name
'Beatriz Gil-Hernández'
'Pedro Gili'
'Jana K. Vieth'
'Christoph Janiak'
'Joaquín Sanchiz'
_publ_section_title
;
 Magnetic Ordering in Two Molecule-Based (10,3)-a Nets Prepared from a
 Copper(II) Trinuclear Secondary Building Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7478
_journal_page_last               7490
_journal_paper_doi               10.1021/ic100796e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C9 H3 Cl Cu3 Mn O18, 2(C24 H20 P), O'
_chemical_formula_sum            'C57 H43 Cl Cu3 Mn O19 P2'
_chemical_formula_weight         1374.86
_chemical_name_systematic
; 
catena-{bis(tetraphenylphosphonium)[\m3-chloro-tris-\m3-mesoxalato-
-\kO:O',O'':O'',O''':O''''-triscuprate(II)-manganate(II)} monohydrate 
(Ph4P)2[MnCu3(mesox)3Cl].H2o
with H2 on crystal water included for calculation:
C57 H45 Cl Cu3 Mn O19 P2, M = 1376.88
Z = 4, F(000) = 2792, Dx = 1.605 g/cm-3
 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.963(3)
_cell_length_b                   18.283(3)
_cell_length_c                   18.373(3)
_cell_measurement_reflns_used    3278
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      2.2
_cell_volume                     5698.1(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19510
_diffrn_reflns_theta_full        20.03
_diffrn_reflns_theta_max         20.03
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.6375
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0598
_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)+(0.0967P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                3972
_reflns_number_total             5328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100796e_si_002_2.cif
_cod_data_source_block           Comp2
_cod_original_cell_volume        5698.2(15)
_cod_database_code               4316270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.63590(10) 0.70161(9) 0.94345(10) 0.0569(5) Uani 1 1 d . . .
Cu2 Cu 0.70095(9) 0.55640(10) 0.86595(9) 0.0578(5) Uani 1 1 d . . .
Cu3 Cu 0.55240(10) 0.64720(9) 0.79334(9) 0.0594(5) Uani 1 1 d . . .
Mn Mn 0.89609(11) 0.59294(10) 1.11008(11) 0.0456(6) Uani 1 1 d . . .
Cl Cl 0.7054(2) 0.6978(2) 0.8205(2) 0.0751(12) Uani 1 1 d . . .
C11 C 0.7553(9) 0.6725(9) 1.0352(9) 0.057(4) Uani 1 1 d . . .
C12 C 0.7254(7) 0.5936(7) 1.0087(7) 0.046(4) Uani 1 1 d . . .
C13 C 0.7965(7) 0.5467(8) 0.9770(10) 0.055(4) Uani 1 1 d . . .
O11 O 0.8089(6) 0.6746(5) 1.0794(5) 0.057(3) Uani 1 1 d . . .
O12 O 0.7205(6) 0.7256(5) 1.0076(6) 0.068(3) Uani 1 1 d . . .
O13 O 0.6917(4) 0.5565(5) 1.0720(5) 0.056(2) Uani 1 1 d . . .
H13 H 0.7260 0.5518 1.1038 0.084 Uiso 1 1 calc R . .
O14 O 0.6689(5) 0.5991(4) 0.9569(5) 0.045(2) Uani 1 1 d . . .
O15 O 0.8493(5) 0.5301(4) 1.0235(5) 0.052(2) Uani 1 1 d . . .
O16 O 0.7940(6) 0.5289(6) 0.9148(5) 0.075(3) Uani 1 1 d . . .
C14 C 0.6814(8) 0.4833(8) 0.7386(10) 0.050(4) Uani 1 1 d . . .
C15 C 0.5953(8) 0.5044(8) 0.7643(8) 0.053(4) Uani 1 1 d . . .
C16 C 0.5480(8) 0.5328(9) 0.6990(8) 0.051(4) Uani 1 1 d . . .
O17 O 0.6912(5) 0.4494(5) 0.6827(5) 0.056(3) Uani 1 1 d . . .
O18 O 0.7363(6) 0.5013(5) 0.7828(5) 0.065(3) Uani 1 1 d . . .
O19 O 0.5594(5) 0.4430(5) 0.7921(5) 0.060(2) Uani 1 1 d . . .
H19 H 0.5578 0.4108 0.7603 0.090 Uiso 1 1 calc R . .
O20 O 0.5999(5) 0.5551(5) 0.8178(5) 0.051(2) Uani 1 1 d . . .
O21 O 0.5305(5) 0.4930(5) 0.6495(5) 0.050(2) Uani 1 1 d . . .
O22 O 0.5297(5) 0.6011(6) 0.7026(5) 0.066(3) Uani 1 1 d . . .
C17 C 0.4731(9) 0.7725(9) 0.8178(8) 0.053(4) Uani 1 1 d . . .
C18 C 0.4863(9) 0.7432(8) 0.8935(8) 0.053(4) Uani 1 1 d . . .
C19 C 0.5202(10) 0.8033(9) 0.9437(7) 0.058(4) Uani 1 1 d . . .
O23 O 0.4367(5) 0.8305(5) 0.8096(5) 0.054(3) Uani 1 1 d . . .
O24 O 0.4984(6) 0.7362(5) 0.7665(5) 0.066(3) Uani 1 1 d . . .
O25 O 0.4146(5) 0.7153(5) 0.9191(5) 0.062(3) Uani 1 1 d . . .
H25 H 0.3812 0.7484 0.9199 0.093 Uiso 1 1 calc R . .
O26 O 0.5399(5) 0.6837(4) 0.8903(4) 0.053(2) Uani 1 1 d . . .
O27 O 0.4800(5) 0.8577(6) 0.9567(5) 0.065(3) Uani 1 1 d . . .
O28 O 0.5863(6) 0.7918(5) 0.9696(5) 0.068(3) Uani 1 1 d . . .
P1 P 1.1559(3) 0.3321(2) 0.8213(2) 0.0737(13) Uani 1 1 d . . .
C21 C 1.0970(6) 0.3629(7) 0.8932(6) 0.086(5) Uani 1 1 d GU . .
C22 C 1.1002(7) 0.3282(6) 0.9605(7) 0.116(6) Uani 1 1 d GU . .
H22 H 1.1351 0.2890 0.9678 0.140 Uiso 1 1 calc R . .
C23 C 1.0517(8) 0.3514(8) 1.0169(6) 0.123(7) Uani 1 1 d GU . .
H23 H 1.0539 0.3280 1.0624 0.147 Uiso 1 1 calc R . .
C24 C 1.0000(7) 0.4094(7) 1.0061(7) 0.119(7) Uani 1 1 d GU . .
H24 H 0.9673 0.4252 1.0443 0.143 Uiso 1 1 calc R . .
C25 C 0.9968(7) 0.4442(6) 0.9389(8) 0.102(6) Uani 1 1 d GU . .
H25A H 0.9619 0.4834 0.9316 0.123 Uiso 1 1 calc R . .
C26 C 1.0453(8) 0.4209(7) 0.8825(6) 0.112(6) Uani 1 1 d GU . .
H26 H 1.0431 0.4444 0.8370 0.135 Uiso 1 1 calc R . .
C27 C 1.0927(7) 0.3125(6) 0.7464(6) 0.079(5) Uani 1 1 d GU . .
C28 C 1.0119(8) 0.3060(7) 0.7577(6) 0.114(6) Uani 1 1 d GU . .
H28 H 0.9910 0.3111 0.8048 0.136 Uiso 1 1 calc R . .
C29 C 0.9621(6) 0.2920(7) 0.6992(9) 0.117(6) Uani 1 1 d GU . .
H29 H 0.9075 0.2877 0.7068 0.140 Uiso 1 1 calc R . .
C31 C 0.9930(9) 0.2845(6) 0.6296(7) 0.114(6) Uani 1 1 d GU . .
H31 H 0.9593 0.2750 0.5901 0.137 Uiso 1 1 calc R . .
C30 C 1.0738(9) 0.2910(7) 0.6183(6) 0.127(7) Uani 1 1 d GU . .
H30 H 1.0947 0.2859 0.5712 0.152 Uiso 1 1 calc R . .
C32 C 1.1236(6) 0.3050(7) 0.6767(8) 0.127(7) Uani 1 1 d GU . .
H32 H 1.1782 0.3093 0.6691 0.152 Uiso 1 1 calc R . .
C33 C 1.2079(7) 0.2520(5) 0.8461(7) 0.082(5) Uani 1 1 d GU . .
C34 C 1.1733(5) 0.1842(7) 0.8337(6) 0.090(5) Uani 1 1 d GU . .
H34 H 1.1252 0.1812 0.8084 0.108 Uiso 1 1 calc R . .
C35 C 1.2096(7) 0.1209(5) 0.8589(7) 0.102(6) Uani 1 1 d GU . .
H35 H 1.1862 0.0751 0.8505 0.123 Uiso 1 1 calc R . .
C36 C 1.2806(7) 0.1254(6) 0.8964(7) 0.103(6) Uani 1 1 d GU . .
H36 H 1.3052 0.0827 0.9134 0.124 Uiso 1 1 calc R . .
C37 C 1.3152(6) 0.1932(8) 0.9088(6) 0.119(7) Uani 1 1 d GU . .
H37 H 1.3633 0.1963 0.9341 0.143 Uiso 1 1 calc R . .
C38 C 1.2789(8) 0.2565(6) 0.8836(8) 0.132(7) Uani 1 1 d GU . .
H38 H 1.3023 0.3023 0.8920 0.158 Uiso 1 1 calc R . .
C39 C 1.2291(6) 0.4008(6) 0.8016(8) 0.089(5) Uani 1 1 d GU . .
C40 C 1.2870(8) 0.3857(6) 0.7502(7) 0.109(6) Uani 1 1 d GU . .
H40 H 1.2849 0.3421 0.7232 0.131 Uiso 1 1 calc R . .
C41 C 1.3479(7) 0.4353(8) 0.7386(7) 0.131(7) Uani 1 1 d GU . .
H41 H 1.3870 0.4251 0.7038 0.157 Uiso 1 1 calc R . .
C42 C 1.3510(7) 0.4998(7) 0.7785(9) 0.140(8) Uani 1 1 d GU . .
H42 H 1.3922 0.5333 0.7707 0.168 Uiso 1 1 calc R . .
C43 C 1.2931(9) 0.5148(6) 0.8299(8) 0.136(8) Uani 1 1 d GU . .
H43 H 1.2952 0.5585 0.8569 0.164 Uiso 1 1 calc R . .
C44 C 1.2322(7) 0.4653(7) 0.8415(6) 0.110(6) Uani 1 1 d GU . .
H44 H 1.1931 0.4755 0.8763 0.132 Uiso 1 1 calc R . .
P2 P 0.8824(3) 0.1005(3) 0.8877(3) 0.1019(17) Uani 1 1 d . . .
C45 C 0.9445(8) 0.1176(7) 0.9620(7) 0.095(6) Uani 1 1 d GU . .
C46 C 0.9099(6) 0.1243(9) 1.0303(9) 0.140(8) Uani 1 1 d GU . .
H46 H 0.8558 0.1152 1.0361 0.168 Uiso 1 1 calc R . .
C47 C 0.9554(11) 0.1445(9) 1.0899(7) 0.166(9) Uani 1 1 d GU . .
H47 H 0.9320 0.1491 1.1360 0.200 Uiso 1 1 calc R . .
C48 C 1.0355(10) 0.1580(9) 1.0813(8) 0.183(10) Uani 1 1 d GU . .
H48 H 1.0663 0.1717 1.1216 0.219 Uiso 1 1 calc R . .
C49 C 1.0701(7) 0.1512(9) 1.0130(10) 0.168(9) Uani 1 1 d GU . .
H49 H 1.1243 0.1603 1.0072 0.202 Uiso 1 1 calc R . .
C50 C 1.0246(9) 0.1310(7) 0.9534(7) 0.135(7) Uani 1 1 d GU . .
H50 H 1.0481 0.1264 0.9072 0.162 Uiso 1 1 calc R . .
C51 C 0.9510(7) 0.0672(8) 0.8190(8) 0.102(6) Uani 1 1 d GU . .
C52 C 0.9582(8) 0.1044(6) 0.7534(9) 0.107(6) Uani 1 1 d GU . .
H52 H 0.9229 0.1424 0.7420 0.129 Uiso 1 1 calc R . .
C53 C 1.0175(10) 0.0856(8) 0.7047(7) 0.133(7) Uani 1 1 d GU . .
H53 H 1.0224 0.1107 0.6604 0.159 Uiso 1 1 calc R . .
C54 C 1.0697(7) 0.0295(8) 0.7217(8) 0.130(8) Uani 1 1 d GU . .
H54 H 1.1098 0.0167 0.6888 0.156 Uiso 1 1 calc R . .
C55 C 1.0625(7) -0.0078(7) 0.7873(9) 0.125(7) Uani 1 1 d GU . .
H55 H 1.0978 -0.0457 0.7988 0.150 Uiso 1 1 calc R . .
C56 C 1.0032(9) 0.0111(8) 0.8360(7) 0.133(7) Uani 1 1 d GU . .
H56 H 0.9983 -0.0141 0.8804 0.160 Uiso 1 1 calc R . .
C57 C 0.8346(9) 0.1755(6) 0.8546(10) 0.132(8) Uani 1 1 d GU . .
C58 C 0.8483(9) 0.2422(9) 0.8885(8) 0.137(7) Uani 1 1 d GU . .
H58 H 0.8831 0.2450 0.9282 0.164 Uiso 1 1 calc R . .
C59 C 0.8104(11) 0.3049(6) 0.8637(10) 0.173(9) Uani 1 1 d GU . .
H59 H 0.8196 0.3501 0.8866 0.208 Uiso 1 1 calc R . .
C60 C 0.7589(10) 0.3008(8) 0.8050(11) 0.190(11) Uani 1 1 d GU . .
H60 H 0.7333 0.3431 0.7882 0.228 Uiso 1 1 calc R . .
C61 C 0.7452(9) 0.2340(11) 0.7711(9) 0.204(11) Uani 1 1 d GU . .
H61 H 0.7104 0.2312 0.7314 0.245 Uiso 1 1 calc R . .
C62 C 0.7831(10) 0.1713(8) 0.7959(10) 0.177(10) Uani 1 1 d GU . .
H62 H 0.7738 0.1262 0.7730 0.212 Uiso 1 1 calc R . .
C63 C 0.8105(9) 0.0343(9) 0.9113(9) 0.130(8) Uani 1 1 d GU . .
C64 C 0.7309(10) 0.0526(8) 0.9121(9) 0.165(9) Uani 1 1 d GU . .
H64 H 0.7143 0.0981 0.8938 0.198 Uiso 1 1 calc R . .
C65 C 0.6760(7) 0.0036(11) 0.9399(10) 0.197(11) Uani 1 1 d GU . .
H65 H 0.6222 0.0159 0.9404 0.237 Uiso 1 1 calc R . .
C66 C 0.7006(10) -0.0637(9) 0.9669(9) 0.171(10) Uani 1 1 d GU . .
H66 H 0.6634 -0.0968 0.9857 0.206 Uiso 1 1 calc R . .
C67 C 0.7801(11) -0.0819(8) 0.9661(9) 0.189(10) Uani 1 1 d GU . .
H67 H 0.7967 -0.1274 0.9843 0.227 Uiso 1 1 calc R . .
C68 C 0.8351(7) -0.0329(10) 0.9383(10) 0.165(9) Uani 1 1 d GU . .
H68 H 0.8889 -0.0453 0.9378 0.198 Uiso 1 1 calc R . .
O1W O 0.5065(10) 0.5567(13) 0.9974(12) 0.235(11) Uani 1 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O12 Cu1 O28 88.7(4) . . ?
O12 Cu1 O26 171.0(4) . . ?
O28 Cu1 O26 84.4(4) . . ?
O12 Cu1 O14 85.9(4) . . ?
O28 Cu1 O14 156.0(4) . . ?
O26 Cu1 O14 98.1(3) . . ?
O12 Cu1 Cl 101.9(3) . . ?
O28 Cu1 Cl 116.7(3) . . ?
O26 Cu1 Cl 86.4(3) . . ?
O14 Cu1 Cl 87.3(3) . . ?
O16 Cu2 O14 86.1(4) . . ?
O16 Cu2 O18 88.7(4) . . ?
O14 Cu2 O18 171.8(4) . . ?
O16 Cu2 O20 163.7(5) . . ?
O14 Cu2 O20 98.7(4) . . ?
O18 Cu2 O20 84.6(4) . . ?
O16 Cu2 Cl 112.1(4) . . ?
O14 Cu2 Cl 83.6(3) . . ?
O18 Cu2 Cl 104.2(3) . . ?
O20 Cu2 Cl 84.0(3) . . ?
O22 Cu3 O26 160.9(4) . . ?
O22 Cu3 O20 84.3(4) . . ?
O26 Cu3 O20 97.7(4) . . ?
O22 Cu3 O24 93.1(4) . . ?
O26 Cu3 O24 83.8(4) . . ?
O20 Cu3 O24 176.1(4) . . ?
O27 Mn O15 92.8(4) 4_567 . ?
O27 Mn O21 96.9(4) 4_567 2_665 ?
O15 Mn O21 94.2(3) . 2_665 ?
O27 Mn O17 175.5(4) 4_567 2_665 ?
O15 Mn O17 90.7(3) . 2_665 ?
O21 Mn O17 85.7(4) 2_665 2_665 ?
O27 Mn O23 84.5(4) 4_567 4_567 ?
O15 Mn O23 172.1(4) . 4_567 ?
O21 Mn O23 93.4(3) 2_665 4_567 ?
O17 Mn O23 91.7(4) 2_665 4_567 ?
O27 Mn O11 90.9(4) 4_567 . ?
O15 Mn O11 85.6(4) . . ?
O21 Mn O11 172.2(4) 2_665 . ?
O17 Mn O11 86.5(4) 2_665 . ?
O23 Mn O11 87.1(3) 4_567 . ?
Cu1 Cl Cu2 74.97(11) . . ?
O11 C11 O12 127.0(14) . . ?
O11 C11 C12 117.7(15) . . ?
O12 C11 C12 115.4(13) . . ?
O14 C12 O13 108.4(10) . . ?
O14 C12 C13 108.6(11) . . ?
O13 C12 C13 109.7(10) . . ?
O14 C12 C11 111.8(12) . . ?
O13 C12 C11 107.5(10) . . ?
C13 C12 C11 110.8(11) . . ?
O16 C13 O15 127.1(15) . . ?
O16 C13 C12 118.2(12) . . ?
O15 C13 C12 114.6(14) . . ?
C11 O11 Mn 131.2(10) . . ?
C11 O12 Cu1 115.4(9) . . ?
C12 O13 H13 109.5 . . ?
C12 O14 Cu2 112.4(7) . . ?
C12 O14 Cu1 111.0(7) . . ?
Cu2 O14 Cu1 110.9(4) . . ?
C13 O15 Mn 129.6(9) . . ?
C13 O16 Cu2 114.5(10) . . ?
O17 C14 O18 124.8(12) . . ?
O17 C14 C15 120.3(15) . . ?
O18 C14 C15 114.8(14) . . ?
O20 C15 O19 108.4(11) . . ?
O20 C15 C16 111.6(12) . . ?
O19 C15 C16 109.5(12) . . ?
O20 C15 C14 109.3(12) . . ?
O19 C15 C14 108.7(11) . . ?
C16 C15 C14 109.3(12) . . ?
O21 C16 O22 124.5(12) . . ?
O21 C16 C15 121.2(14) . . ?
O22 C16 C15 114.3(14) . . ?
C14 O17 Mn 128.3(10) . 2_664 ?
C14 O18 Cu2 114.3(9) . . ?
C15 O19 H19 109.5 . . ?
C15 O20 Cu3 114.0(8) . . ?
C15 O20 Cu2 113.1(8) . . ?
Cu3 O20 Cu2 118.0(5) . . ?
C16 O21 Mn 124.0(9) . 2_664 ?
C16 O22 Cu3 115.2(9) . . ?
O24 C17 O23 122.9(13) . . ?
O24 C17 C18 117.6(14) . . ?
O23 C17 C18 119.5(13) . . ?
O25 C18 O26 106.9(10) . . ?
O25 C18 C17 108.1(11) . . ?
O26 C18 C17 109.3(12) . . ?
O25 C18 C19 112.5(12) . . ?
O26 C18 C19 109.4(11) . . ?
C17 C18 C19 110.6(12) . . ?
O27 C19 O28 124.5(14) . . ?
O27 C19 C18 119.1(14) . . ?
O28 C19 C18 116.5(15) . . ?
C17 O23 Mn 129.4(9) . 4_467 ?
C17 O24 Cu3 115.1(10) . . ?
C18 O25 H25 109.5 . . ?
C18 O26 Cu3 112.1(7) . . ?
C18 O26 Cu1 113.0(7) . . ?
Cu3 O26 Cu1 115.9(4) . . ?
C19 O27 Mn 127.9(10) . 4_467 ?
C19 O28 Cu1 116.7(10) . . ?
C21 P1 C33 110.9(6) . . ?
C21 P1 C27 107.7(7) . . ?
C33 P1 C27 109.4(6) . . ?
C21 P1 C39 108.7(7) . . ?
C33 P1 C39 106.6(6) . . ?
C27 P1 C39 113.5(6) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 120.1(8) . . ?
C26 C21 P1 119.9(8) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 P1 119.7(9) . . ?
C32 C27 P1 120.3(9) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C31 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C29 H29 120.0 . . ?
C29 C31 C30 120.0 . . ?
C29 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C30 C31 120.0 . . ?
C32 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C32 C27 120.0 . . ?
C30 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 P1 119.0(8) . . ?
C38 C33 P1 120.7(8) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P1 119.0(9) . . ?
C44 C39 P1 120.7(9) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C57 P2 C45 114.9(8) . . ?
C57 P2 C63 108.0(9) . . ?
C45 P2 C63 110.1(8) . . ?
C57 P2 C51 109.0(8) . . ?
C45 P2 C51 102.4(7) . . ?
C63 P2 C51 112.4(7) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P2 117.7(10) . . ?
C50 C45 P2 122.0(10) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P2 119.5(10) . . ?
C56 C51 P2 119.9(10) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P2 117.9(12) . . ?
C62 C57 P2 122.1(12) . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P2 120.4(11) . . ?
C68 C63 P2 119.0(11) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
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 O12 1.908(10) . ?
Cu1 O28 1.912(10) . ?
Cu1 O26 1.927(9) . ?
Cu1 O14 1.972(8) . ?
Cu1 Cl 2.550(4) . ?
Cu2 O16 1.884(10) . ?
Cu2 O14 1.922(8) . ?
Cu2 O18 1.926(10) . ?
Cu2 O20 1.929(8) . ?
Cu2 Cl 2.718(4) . ?
Cu3 O22 1.907(9) . ?
Cu3 O26 1.915(8) . ?
Cu3 O20 1.919(8) . ?
Cu3 O24 1.931(9) . ?
Mn O27 2.084(10) 4_567 ?
Mn O15 2.116(9) . ?
Mn O21 2.131(9) 2_665 ?
Mn O17 2.138(9) 2_665 ?
Mn O23 2.147(9) 4_567 ?
Mn O11 2.175(9) . ?
C11 O11 1.221(17) . ?
C11 O12 1.244(18) . ?
C11 C12 1.605(19) . ?
C12 O14 1.355(14) . ?
C12 O13 1.463(15) . ?
C12 C13 1.591(19) . ?
C13 O16 1.189(17) . ?
C13 O15 1.275(14) . ?
O13 H13 0.8300 . ?
C14 O17 1.213(17) . ?
C14 O18 1.278(17) . ?
C14 C15 1.583(19) . ?
C15 O20 1.353(15) . ?
C15 O19 1.375(15) . ?
C15 C16 1.534(19) . ?
C16 O21 1.202(15) . ?
C16 O22 1.288(16) . ?
O17 Mn 2.138(9) 2_664 ?
O19 H19 0.8300 . ?
O21 Mn 2.131(9) 2_664 ?
C17 O24 1.231(15) . ?
C17 O23 1.237(16) . ?
C17 C18 1.507(19) . ?
C18 O25 1.399(15) . ?
C18 O26 1.419(15) . ?
C18 C19 1.55(2) . ?
C19 O27 1.229(17) . ?
C19 O28 1.238(16) . ?
O23 Mn 2.147(9) 4_467 ?
O25 H25 0.8300 . ?
O27 Mn 2.084(10) 4_467 ?
P1 C21 1.751(9) . ?
P1 C33 1.769(9) . ?
P1 C27 1.782(10) . ?
P1 C39 1.803(10) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 C24 1.3900 . ?
C23 H23 0.9400 . ?
C24 C25 1.3900 . ?
C24 H24 0.9400 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C31 1.3900 . ?
C29 H29 0.9400 . ?
C31 C30 1.3900 . ?
C31 H31 0.9400 . ?
C30 C32 1.3900 . ?
C30 H30 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9400 . ?
C35 C36 1.3900 . ?
C35 H35 0.9400 . ?
C36 C37 1.3900 . ?
C36 H36 0.9400 . ?
C37 C38 1.3900 . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9400 . ?
C41 C42 1.3900 . ?
C41 H41 0.9400 . ?
C42 C43 1.3900 . ?
C42 H42 0.9400 . ?
C43 C44 1.3900 . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
P2 C57 1.704(12) . ?
P2 C45 1.753(12) . ?
P2 C63 1.772(12) . ?
P2 C51 1.821(12) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9400 . ?
C47 C48 1.3900 . ?
C47 H47 0.9400 . ?
C48 C49 1.3900 . ?
C48 H48 0.9400 . ?
C49 C50 1.3900 . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9400 . ?
C53 C54 1.3900 . ?
C53 H53 0.9400 . ?
C54 C55 1.3900 . ?
C54 H54 0.9400 . ?
C55 C56 1.3900 . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9400 . ?
C59 C60 1.3900 . ?
C59 H59 0.9400 . ?
C60 C61 1.3900 . ?
C60 H60 0.9400 . ?
C61 C62 1.3900 . ?
C61 H61 0.9400 . ?
C62 H62 0.9400 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9400 . ?
C65 C66 1.3900 . ?
C65 H65 0.9400 . ?
C66 C67 1.3900 . ?
C66 H66 0.9400 . ?
C67 C68 1.3900 . ?
C67 H67 0.9400 . ?
C68 H68 0.9400 . ?
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
O13 H13 O17 0.83 2.02 2.845(12) 174.6 2_665
O19 H19 O23 0.83 1.95 2.779(12) 174.1 3_646
O25 H25 O11 0.83 1.87 2.697(12) 177.9 4_467
