#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:30:15 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704865.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_7704865
loop_
_publ_author_name
'Dutta, Sabarni'
'Bhunia, Pradip'
'Mayans, Júlia'
'Drew, Michael G. B.'
'Ghosh, Ashutosh'
_publ_section_title
;
 Roles of basicity and steric crowding of anionic coligands in catechol
 oxidase-like activity of Cu(ii)-Mn(ii) complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11268
_journal_page_last               11281
_journal_paper_doi               10.1039/d0dt00952k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C41 H50.5 Cu2 Mn N6 O11.5'
_chemical_formula_weight         993.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.180(2)
_cell_angle_beta                 94.333(2)
_cell_angle_gamma                117.861(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0088(6)
_cell_length_b                   11.5219(7)
_cell_length_c                   19.5333(12)
_cell_measurement_reflns_used    7943
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.407
_cell_measurement_theta_min      2.237
_cell_volume                     2167.7(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51388
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1027
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+11.6908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6447
_reflns_number_total             7943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00952k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704864--7704868.cif.
;
_cod_original_formula_sum        'C41 H50.50 Cu2 Mn N6 O11.50'
_cod_database_code               7704865
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.63256(7) 0.85431(7) 0.91856(4) 0.0319(2) Uani 1 1 d . . . . .
Mn1A Mn 0.500000 1.000000 1.000000 0.0270(3) Uani 1 2 d S . P . .
O11A O 0.4502(4) 0.8448(4) 0.9158(2) 0.0338(9) Uani 1 1 d . . . . .
C12A C 0.3373(6) 0.7285(6) 0.8970(3) 0.0301(12) Uani 1 1 d . . . . .
C13A C 0.2152(6) 0.7031(6) 0.9251(3) 0.0395(14) Uani 1 1 d . . . . .
H13A H 0.212627 0.769855 0.953792 0.047 Uiso 1 1 calc R U . . .
C14A C 0.0990(7) 0.5816(7) 0.9111(4) 0.0501(17) Uani 1 1 d . . . . .
H14A H 0.020120 0.565876 0.931688 0.060 Uiso 1 1 calc R U . . .
C15A C 0.0989(7) 0.4823(7) 0.8667(4) 0.0544(19) Uani 1 1 d . . . . .
H15A H 0.021680 0.398937 0.858462 0.065 Uiso 1 1 calc R U . . .
C16A C 0.2140(7) 0.5089(6) 0.8350(4) 0.0483(17) Uani 1 1 d . . . . .
H16A H 0.211892 0.442836 0.803904 0.058 Uiso 1 1 calc R U . . .
C17A C 0.3351(6) 0.6311(6) 0.8472(3) 0.0352(13) Uani 1 1 d . . . . .
C18A C 0.4495(7) 0.6567(6) 0.8069(3) 0.0376(14) Uani 1 1 d . . . . .
N19A N 0.5742(5) 0.7482(5) 0.8270(3) 0.0391(12) Uani 1 1 d . . . . .
C20A C 0.6807(8) 0.7728(8) 0.7803(4) 0.0562(19) Uani 1 1 d . . . . .
H20A H 0.658103 0.805422 0.739436 0.067 Uiso 1 1 calc R U . . .
H20B H 0.679027 0.689771 0.765466 0.067 Uiso 1 1 calc R U . . .
C21A C 0.8236(8) 0.8701(8) 0.8129(4) 0.0548(19) Uani 1 1 d . . . . .
H21A H 0.826284 0.954180 0.825889 0.066 Uiso 1 1 calc R U . . .
H21B H 0.887625 0.883502 0.779044 0.066 Uiso 1 1 calc R U . . .
C22A C 0.8708(7) 0.8270(7) 0.8757(4) 0.0480(17) Uani 1 1 d . . . . .
H22A H 0.848830 0.735104 0.865594 0.058 Uiso 1 1 calc R U . . .
H22B H 0.970579 0.879272 0.886221 0.058 Uiso 1 1 calc R U . . .
N23A N 0.8053(5) 0.8415(5) 0.9373(3) 0.0357(11) Uani 1 1 d . . . . .
C24A C 0.8538(6) 0.8314(6) 0.9968(4) 0.0372(14) Uani 1 1 d . . . . .
C25A C 0.8030(6) 0.8552(6) 1.0609(3) 0.0360(13) Uani 1 1 d . . . . .
C26A C 0.8439(8) 0.8210(7) 1.1225(4) 0.0557(19) Uani 1 1 d . . . . .
H26A H 0.894961 0.775774 1.120213 0.067 Uiso 1 1 calc R U . . .
C27A C 0.8131(9) 0.8504(8) 1.1855(4) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.838844 0.822605 1.224925 0.074 Uiso 1 1 calc R U . . .
C28A C 0.7423(8) 0.9228(8) 1.1890(4) 0.0558(19) Uani 1 1 d . . . . .
H28A H 0.724551 0.948269 1.231817 0.067 Uiso 1 1 calc R U . . .
C29A C 0.6979(7) 0.9573(7) 1.1301(3) 0.0424(15) Uani 1 1 d . . . . .
H29A H 0.650144 1.005564 1.133864 0.051 Uiso 1 1 calc R U . . .
C30A C 0.7226(6) 0.9219(5) 1.0649(3) 0.0330(13) Uani 1 1 d . . . . .
O31A O 0.6701(4) 0.9520(4) 1.0099(2) 0.0314(9) Uani 1 1 d . . . . .
C241 C 0.9723(8) 0.7990(9) 1.0048(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.936406 0.706884 1.009888 0.092 Uiso 1 1 calc R U . . .
H24B H 1.035365 0.851447 1.045079 0.092 Uiso 1 1 calc R U . . .
H24C H 1.020013 0.818123 0.964614 0.092 Uiso 1 1 calc R U . . .
C181 C 0.4166(8) 0.5760(9) 0.7375(4) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.469045 0.631729 0.704823 0.097 Uiso 1 1 calc R U . . .
H18B H 0.319503 0.538625 0.721940 0.097 Uiso 1 1 calc R U . . .
H18C H 0.440220 0.506239 0.741396 0.097 Uiso 1 1 calc R U . . .
O41A O 0.7137(6) 1.0644(5) 0.8738(3) 0.0665(16) Uani 1 1 d . . . . .
O43A O 0.6105(4) 1.1521(4) 0.9334(2) 0.0416(10) Uani 1 1 d . . . . .
N42A N 0.7015(6) 1.1616(6) 0.8955(3) 0.0457(13) Uani 1 1 d . . . . .
O44A O 0.7842(7) 1.2715(6) 0.8827(4) 0.089(2) Uani 1 1 d . . . . .
Mn1B Mn 1.000000 0.000000 0.500000 0.0307(3) Uani 1 2 d S . P . .
Cu1B Cu 0.84102(7) 0.13239(7) 0.42930(4) 0.0320(2) Uani 1 1 d . . . . .
O11B O 0.8407(4) 0.0567(4) 0.5155(2) 0.0341(9) Uani 1 1 d . . . . .
C12B C 0.8165(6) 0.1045(6) 0.5744(3) 0.0353(13) Uani 1 1 d . . . . .
C13B C 0.8718(8) 0.0873(7) 0.6368(4) 0.0498(17) Uani 1 1 d . . . . .
H13B H 0.921674 0.040737 0.636804 0.060 Uiso 1 1 calc R U . . .
C14B C 0.8536(8) 0.1383(8) 0.6984(4) 0.0561(19) Uani 1 1 d . . . . .
H14B H 0.888412 0.123274 0.739742 0.067 Uiso 1 1 calc R U . . .
C15B C 0.7850(11) 0.2110(10) 0.6998(4) 0.075(3) Uani 1 1 d . . . . .
H15B H 0.780859 0.252614 0.741573 0.089 Uiso 1 1 calc R U . . .
C16B C 0.7227(9) 0.2220(8) 0.6397(4) 0.063(2) Uani 1 1 d . . . . .
H16B H 0.670447 0.266166 0.641412 0.075 Uiso 1 1 calc R U . . .
C17B C 0.7344(7) 0.1689(6) 0.5752(4) 0.0427(15) Uani 1 1 d . . . . .
C18B C 0.6519(6) 0.1704(6) 0.5126(4) 0.0398(15) Uani 1 1 d . . . . .
N19B N 0.6754(5) 0.1478(5) 0.4503(3) 0.0390(12) Uani 1 1 d . . . . .
C20B C 0.5793(7) 0.1422(8) 0.3914(4) 0.0530(18) Uani 1 1 d . . . . .
H20C H 0.587605 0.229470 0.389457 0.064 Uiso 1 1 calc R U . . .
H20D H 0.484952 0.082681 0.398748 0.064 Uiso 1 1 calc R U . . .
C21B C 0.6080(7) 0.0961(8) 0.3240(4) 0.0532(18) Uani 1 1 d . . . . .
H21C H 0.613477 0.015354 0.328743 0.064 Uiso 1 1 calc R U . . .
H21D H 0.530511 0.074603 0.289232 0.064 Uiso 1 1 calc R U . . .
C22B C 0.7378(7) 0.1933(8) 0.2987(4) 0.0518(18) Uani 1 1 d . . . . .
H22C H 0.741273 0.160545 0.252099 0.062 Uiso 1 1 calc R U . . .
H22D H 0.735996 0.276372 0.296827 0.062 Uiso 1 1 calc R U . . .
N23B N 0.8634(5) 0.2172(5) 0.3431(3) 0.0376(12) Uani 1 1 d . . . . .
C24B C 0.9812(7) 0.2920(7) 0.3230(3) 0.0414(15) Uani 1 1 d . . . . .
C25B C 1.1139(7) 0.3207(6) 0.3617(3) 0.0374(14) Uani 1 1 d . . . . .
C26B C 1.2366(8) 0.4332(7) 0.3513(4) 0.0496(17) Uani 1 1 d . . . . .
H26B H 1.230151 0.490755 0.322050 0.059 Uiso 1 1 calc R U . . .
C27B C 1.3647(8) 0.4614(7) 0.3823(4) 0.0523(18) Uani 1 1 d . . . . .
H27B H 1.442814 0.538886 0.376120 0.063 Uiso 1 1 calc R U . . .
C28B C 1.3757(7) 0.3729(7) 0.4229(4) 0.0516(17) Uani 1 1 d . . . . .
H28B H 1.462430 0.388496 0.442441 0.062 Uiso 1 1 calc R U . . .
C29B C 1.2593(7) 0.2618(7) 0.4345(4) 0.0453(16) Uani 1 1 d . . . . .
H29B H 1.268953 0.202223 0.461107 0.054 Uiso 1 1 calc R U . . .
C30B C 1.1263(6) 0.2358(6) 0.4074(3) 0.0324(12) Uani 1 1 d . . . . .
O31B O 1.0167(4) 0.1321(4) 0.4240(2) 0.0361(9) Uani 1 1 d . . . . .
C182 C 0.9889(10) 0.3536(11) 0.2567(5) 0.082(3) Uani 1 1 d . . . . .
H18D H 0.928325 0.286697 0.219890 0.123 Uiso 1 1 calc R U . . .
H18E H 1.082217 0.392302 0.245512 0.123 Uiso 1 1 calc R U . . .
H18F H 0.961067 0.420809 0.262523 0.123 Uiso 1 1 calc R U . . .
C242 C 0.5339(8) 0.1996(9) 0.5238(5) 0.064(2) Uani 1 1 d . . . . .
H24D H 0.564146 0.291927 0.521581 0.096 Uiso 1 1 calc R U . . .
H24E H 0.505134 0.177539 0.568326 0.096 Uiso 1 1 calc R U . . .
H24F H 0.457576 0.147929 0.488437 0.096 Uiso 1 1 calc R U . . .
O43B O 0.8549(5) -0.1728(4) 0.4273(3) 0.0494(12) Uani 1 1 d . . . . .
N42B N 0.7590(6) -0.1889(5) 0.3821(3) 0.0442(13) Uani 1 1 d . . . . .
O44B O 0.6900(8) -0.2969(6) 0.3496(4) 0.108(3) Uani 1 1 d . . . . .
O41B O 0.7364(5) -0.0957(5) 0.3707(3) 0.0574(13) Uani 1 1 d . . . . .
C1 C 0.628(2) 0.4638(15) 0.9601(10) 0.176(8) Uani 1 1 d . . . . .
H1A H 0.655852 0.516302 1.004519 0.264 Uiso 1 1 calc R U . . .
H1B H 0.573428 0.372159 0.965830 0.264 Uiso 1 1 calc R U . . .
H1C H 0.573399 0.490608 0.931117 0.264 Uiso 1 1 calc R U . . .
C2 C 0.5658(17) 0.348(2) 0.7805(11) 0.194(9) Uani 1 1 d . . . . .
H2A H 0.580752 0.274692 0.788900 0.290 Uiso 1 1 calc R U . . .
H2B H 0.533670 0.340323 0.732455 0.290 Uiso 1 1 calc R U . . .
H2C H 0.497629 0.349304 0.808126 0.290 Uiso 1 1 calc R U . . .
C3 C 0.8779(18) 0.5378(13) 0.4401(9) 0.147(6) Uani 1 1 d . . . . .
H3A H 0.910328 0.615275 0.472995 0.221 Uiso 1 1 calc R U . . .
H3B H 0.937477 0.556863 0.404342 0.221 Uiso 1 1 calc R U . . .
H3C H 0.878633 0.467140 0.462950 0.221 Uiso 1 1 calc R U . . .
O1 O 0.7374(12) 0.4805(11) 0.9314(8) 0.075(4) Uani 0.5 1 d . . P . .
H1 H 0.713443 0.438615 0.892709 0.112 Uiso 0.5 1 calc R U P . .
O2 O 0.6800(16) 0.4566(16) 0.7967(9) 0.109(6) Uani 0.5 1 d . . P . .
O3 O 0.7561(16) 0.5039(12) 0.4136(8) 0.090(5) Uani 0.5 1 d . . P . .
H3 H 0.700875 0.443842 0.433052 0.135 Uiso 0.5 1 calc R U P . .
H2 H 0.706786 0.460024 0.836370 0.135 Uiso 0.5 1 d . U 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'
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
O31A Cu1A O11A 85.17(16) . . ?
O31A Cu1A N19A 174.08(19) . . ?
O11A Cu1A N19A 89.28(19) . . ?
O31A Cu1A N23A 89.70(18) . . ?
O11A Cu1A N23A 168.2(2) . . ?
N19A Cu1A N23A 95.4(2) . . ?
O31A Cu1A O41A 86.82(18) . . ?
O11A Cu1A O41A 87.81(18) . . ?
N19A Cu1A O41A 95.0(2) . . ?
N23A Cu1A O41A 102.6(2) . . ?
O31A Cu1A Mn1A 43.94(10) . . ?
O11A Cu1A Mn1A 43.61(11) . . ?
N19A Cu1A Mn1A 131.22(15) . . ?
N23A Cu1A Mn1A 133.37(15) . . ?
O41A Cu1A Mn1A 75.06(12) . . ?
O11A Mn1A O11A 180.0 2_677 . ?
O11A Mn1A O31A 105.47(14) 2_677 . ?
O11A Mn1A O31A 74.53(14) . . ?
O11A Mn1A O31A 74.53(14) 2_677 2_677 ?
O11A Mn1A O31A 105.47(14) . 2_677 ?
O31A Mn1A O31A 180.0 . 2_677 ?
O11A Mn1A O43A 89.32(16) 2_677 . ?
O11A Mn1A O43A 90.68(16) . . ?
O31A Mn1A O43A 90.87(15) . . ?
O31A Mn1A O43A 89.13(15) 2_677 . ?
O11A Mn1A O43A 90.68(16) 2_677 2_677 ?
O11A Mn1A O43A 89.32(16) . 2_677 ?
O31A Mn1A O43A 89.13(15) . 2_677 ?
O31A Mn1A O43A 90.87(15) 2_677 2_677 ?
O43A Mn1A O43A 180.0(2) . 2_677 ?
O11A Mn1A Cu1A 141.64(10) 2_677 . ?
O11A Mn1A Cu1A 38.36(10) . . ?
O31A Mn1A Cu1A 38.14(10) . . ?
O31A Mn1A Cu1A 141.86(10) 2_677 . ?
O43A Mn1A Cu1A 81.64(11) . . ?
O43A Mn1A Cu1A 98.36(11) 2_677 . ?
O11A Mn1A Cu1A 38.36(10) 2_677 2_677 ?
O11A Mn1A Cu1A 141.64(10) . 2_677 ?
O31A Mn1A Cu1A 141.86(10) . 2_677 ?
O31A Mn1A Cu1A 38.14(10) 2_677 2_677 ?
O43A Mn1A Cu1A 98.36(11) . 2_677 ?
O43A Mn1A Cu1A 81.64(11) 2_677 2_677 ?
Cu1A Mn1A Cu1A 180.0 . 2_677 ?
C12A O11A Cu1A 119.2(3) . . ?
C12A O11A Mn1A 131.5(3) . . ?
Cu1A O11A Mn1A 98.02(16) . . ?
O11A C12A C13A 119.1(5) . . ?
O11A C12A C17A 122.1(5) . . ?
C13A C12A C17A 118.7(5) . . ?
C14A C13A C12A 121.2(6) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C13A C14A C15A 120.4(7) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C16A C15A C14A 118.9(6) . . ?
C16A C15A H15A 120.6 . . ?
C14A C15A H15A 120.6 . . ?
C15A C16A C17A 123.2(7) . . ?
C15A C16A H16A 118.4 . . ?
C17A C16A H16A 118.4 . . ?
C16A C17A C12A 117.2(6) . . ?
C16A C17A C18A 120.2(6) . . ?
C12A C17A C18A 122.5(5) . . ?
N19A C18A C17A 122.8(5) . . ?
N19A C18A C181 119.5(6) . . ?
C17A C18A C181 117.6(6) . . ?
C18A N19A C20A 118.7(6) . . ?
C18A N19A Cu1A 123.4(4) . . ?
C20A N19A Cu1A 117.8(5) . . ?
N19A C20A C21A 113.3(6) . . ?
N19A C20A H20A 108.9 . . ?
C21A C20A H20A 108.9 . . ?
N19A C20A H20B 108.9 . . ?
C21A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C20A C21A C22A 113.3(6) . . ?
C20A C21A H21A 108.9 . . ?
C22A C21A H21A 108.9 . . ?
C20A C21A H21B 108.9 . . ?
C22A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
N23A C22A C21A 112.6(5) . . ?
N23A C22A H22A 109.1 . . ?
C21A C22A H22A 109.1 . . ?
N23A C22A H22B 109.1 . . ?
C21A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
C24A N23A C22A 119.1(5) . . ?
C24A N23A Cu1A 124.4(4) . . ?
C22A N23A Cu1A 116.1(4) . . ?
N23A C24A C25A 122.7(5) . . ?
N23A C24A C241 121.0(6) . . ?
C25A C24A C241 116.3(6) . . ?
C26A C25A C30A 117.6(6) . . ?
C26A C25A C24A 119.3(6) . . ?
C30A C25A C24A 122.9(6) . . ?
C27A C26A C25A 123.6(7) . . ?
C27A C26A H26A 118.2 . . ?
C25A C26A H26A 118.2 . . ?
C26A C27A C28A 118.0(7) . . ?
C26A C27A H27A 121.0 . . ?
C28A C27A H27A 121.0 . . ?
C29A C28A C27A 120.7(7) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C28A C29A C30A 121.8(6) . . ?
C28A C29A H29A 119.1 . . ?
C30A C29A H29A 119.1 . . ?
O31A C30A C29A 118.6(5) . . ?
O31A C30A C25A 123.4(5) . . ?
C29A C30A C25A 118.0(6) . . ?
C30A O31A Cu1A 122.2(3) . . ?
C30A O31A Mn1A 129.0(3) . . ?
Cu1A O31A Mn1A 97.92(16) . . ?
C24A C241 H24A 109.5 . . ?
C24A C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24A C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C18A C181 H18A 109.5 . . ?
C18A C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18A C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N42A O41A Cu1A 128.5(4) . . ?
N42A O43A Mn1A 129.6(4) . . ?
O44A N42A O41A 119.3(6) . . ?
O44A N42A O43A 118.6(6) . . ?
O41A N42A O43A 122.0(5) . . ?
O31B Mn1B O31B 180.0 2_756 . ?
O31B Mn1B O11B 105.45(14) 2_756 . ?
O31B Mn1B O11B 74.55(14) . . ?
O31B Mn1B O11B 74.55(14) 2_756 2_756 ?
O31B Mn1B O11B 105.45(14) . 2_756 ?
O11B Mn1B O11B 180.0 . 2_756 ?
O31B Mn1B O43B 88.44(17) 2_756 . ?
O31B Mn1B O43B 91.56(17) . . ?
O11B Mn1B O43B 91.38(17) . . ?
O11B Mn1B O43B 88.62(17) 2_756 . ?
O31B Mn1B O43B 91.56(17) 2_756 2_756 ?
O31B Mn1B O43B 88.44(17) . 2_756 ?
O11B Mn1B O43B 88.62(17) . 2_756 ?
O11B Mn1B O43B 91.38(17) 2_756 2_756 ?
O43B Mn1B O43B 180.0 . 2_756 ?
O31B Mn1B Cu1B 141.94(10) 2_756 . ?
O31B Mn1B Cu1B 38.06(10) . . ?
O11B Mn1B Cu1B 38.25(10) . . ?
O11B Mn1B Cu1B 141.75(10) 2_756 . ?
O43B Mn1B Cu1B 83.03(12) . . ?
O43B Mn1B Cu1B 96.97(12) 2_756 . ?
O31B Mn1B Cu1B 38.06(10) 2_756 2_756 ?
O31B Mn1B Cu1B 141.94(10) . 2_756 ?
O11B Mn1B Cu1B 141.75(10) . 2_756 ?
O11B Mn1B Cu1B 38.25(10) 2_756 2_756 ?
O43B Mn1B Cu1B 96.97(12) . 2_756 ?
O43B Mn1B Cu1B 83.03(12) 2_756 2_756 ?
Cu1B Mn1B Cu1B 180.0 . 2_756 ?
O31B Cu1B O11B 84.54(16) . . ?
O31B Cu1B N19B 170.5(2) . . ?
O11B Cu1B N19B 89.45(19) . . ?
O31B Cu1B N23B 89.72(19) . . ?
O11B Cu1B N23B 173.78(19) . . ?
N19B Cu1B N23B 95.9(2) . . ?
O31B Cu1B O41B 85.08(18) . . ?
O11B Cu1B O41B 86.54(17) . . ?
N19B Cu1B O41B 101.9(2) . . ?
N23B Cu1B O41B 95.4(2) . . ?
O31B Cu1B Mn1B 43.13(11) . . ?
O11B Cu1B Mn1B 43.52(11) . . ?
N19B Cu1B Mn1B 132.45(15) . . ?
N23B Cu1B Mn1B 131.48(15) . . ?
O41B Cu1B Mn1B 73.78(11) . . ?
C12B O11B Cu1B 122.1(3) . . ?
C12B O11B Mn1B 128.3(3) . . ?
Cu1B O11B Mn1B 98.23(16) . . ?
O11B C12B C13B 118.5(5) . . ?
O11B C12B C17B 122.3(6) . . ?
C13B C12B C17B 119.1(6) . . ?
C14B C13B C12B 120.7(7) . . ?
C14B C13B H13B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C15B C14B C13B 120.8(7) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C16B C15B C14B 119.3(7) . . ?
C16B C15B H15B 120.3 . . ?
C14B C15B H15B 120.3 . . ?
C15B C16B C17B 122.3(7) . . ?
C15B C16B H16B 118.9 . . ?
C17B C16B H16B 118.9 . . ?
C16B C17B C12B 117.4(6) . . ?
C16B C17B C18B 119.7(6) . . ?
C12B C17B C18B 122.6(6) . . ?
N19B C18B C17B 123.4(5) . . ?
N19B C18B C242 119.9(6) . . ?
C17B C18B C242 116.6(6) . . ?
C18B N19B C20B 118.6(5) . . ?
C18B N19B Cu1B 123.4(4) . . ?
C20B N19B Cu1B 117.8(4) . . ?
N19B C20B C21B 112.1(5) . . ?
N19B C20B H20C 109.2 . . ?
C21B C20B H20C 109.2 . . ?
N19B C20B H20D 109.2 . . ?
C21B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C22B C21B C20B 114.8(7) . . ?
C22B C21B H21C 108.6 . . ?
C20B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
C20B C21B H21D 108.6 . . ?
H21C C21B H21D 107.5 . . ?
N23B C22B C21B 112.6(5) . . ?
N23B C22B H22C 109.1 . . ?
C21B C22B H22C 109.1 . . ?
N23B C22B H22D 109.1 . . ?
C21B C22B H22D 109.1 . . ?
H22C C22B H22D 107.8 . . ?
C24B N23B C22B 117.6(5) . . ?
C24B N23B Cu1B 124.2(4) . . ?
C22B N23B Cu1B 118.2(4) . . ?
N23B C24B C25B 122.8(5) . . ?
N23B C24B C182 120.7(6) . . ?
C25B C24B C182 116.4(6) . . ?
C26B C25B C30B 117.4(6) . . ?
C26B C25B C24B 119.9(6) . . ?
C30B C25B C24B 122.7(5) . . ?
C27B C26B C25B 123.0(6) . . ?
C27B C26B H26B 118.5 . . ?
C25B C26B H26B 118.5 . . ?
C26B C27B C28B 118.8(6) . . ?
C26B C27B H27B 120.6 . . ?
C28B C27B H27B 120.6 . . ?
C29B C28B C27B 120.4(7) . . ?
C29B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C28B C29B C30B 121.8(6) . . ?
C28B C29B H29B 119.1 . . ?
C30B C29B H29B 119.1 . . ?
O31B C30B C29B 119.5(5) . . ?
O31B C30B C25B 122.1(5) . . ?
C29B C30B C25B 118.4(6) . . ?
C30B O31B Cu1B 121.5(3) . . ?
C30B O31B Mn1B 130.7(3) . . ?
Cu1B O31B Mn1B 98.81(16) . . ?
C24B C182 H18D 109.5 . . ?
C24B C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C24B C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18B C242 H24D 109.5 . . ?
C18B C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
C18B C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
N42B O43B Mn1B 131.3(4) . . ?
O44B N42B O41B 120.7(6) . . ?
O44B N42B O43B 118.4(6) . . ?
O41B N42B O43B 120.9(5) . . ?
N42B O41B Cu1B 130.8(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 O1 H1 109.5 . . ?
C2 O2 H2 108.0(15) . . ?
C3 O3 H3 109.5 . . ?
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
Cu1A O31A 1.945(4) . ?
Cu1A O11A 1.955(4) . ?
Cu1A N19A 1.969(5) . ?
Cu1A N23A 1.984(5) . ?
Cu1A O41A 2.414(5) . ?
Cu1A Mn1A 3.1192(7) . ?
Mn1A O11A 2.173(4) 2_677 ?
Mn1A O11A 2.173(4) . ?
Mn1A O31A 2.185(4) . ?
Mn1A O31A 2.185(4) 2_677 ?
Mn1A O43A 2.196(4) . ?
Mn1A O43A 2.196(4) 2_677 ?
O11A C12A 1.334(7) . ?
C12A C13A 1.401(8) . ?
C12A C17A 1.420(8) . ?
C13A C14A 1.374(9) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.384(11) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.365(10) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.401(9) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.459(9) . ?
C18A N19A 1.286(8) . ?
C18A C181 1.504(9) . ?
N19A C20A 1.477(8) . ?
C20A C21A 1.494(11) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.502(10) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A N23A 1.487(8) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
N23A C24A 1.279(8) . ?
C24A C25A 1.468(9) . ?
C24A C241 1.516(8) . ?
C25A C26A 1.398(10) . ?
C25A C30A 1.421(8) . ?
C26A C27A 1.362(11) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.384(11) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.372(9) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.395(9) . ?
C29A H29A 0.9300 . ?
C30A O31A 1.325(7) . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
O41A N42A 1.238(7) . ?
O43A N42A 1.259(7) . ?
N42A O44A 1.224(7) . ?
Mn1B O31B 2.159(4) 2_756 ?
Mn1B O31B 2.159(4) . ?
Mn1B O11B 2.171(4) . ?
Mn1B O11B 2.171(4) 2_756 ?
Mn1B O43B 2.192(4) . ?
Mn1B O43B 2.192(4) 2_756 ?
Mn1B Cu1B 3.1200(6) . ?
Mn1B Cu1B 3.1200(6) 2_756 ?
Cu1B O31B 1.946(4) . ?
Cu1B O11B 1.952(4) . ?
Cu1B N19B 1.982(5) . ?
Cu1B N23B 1.983(5) . ?
Cu1B O41B 2.465(5) . ?
O11B C12B 1.338(7) . ?
C12B C13B 1.391(9) . ?
C12B C17B 1.412(8) . ?
C13B C14B 1.369(10) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.366(11) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.359(12) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.402(10) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.473(9) . ?
C18B N19B 1.296(8) . ?
C18B C242 1.512(8) . ?
N19B C20B 1.480(8) . ?
C20B C21B 1.495(10) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.494(10) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B N23B 1.472(8) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
N23B C24B 1.288(8) . ?
C24B C25B 1.469(9) . ?
C24B C182 1.512(9) . ?
C25B C26B 1.411(9) . ?
C25B C30B 1.416(8) . ?
C26B C27B 1.369(11) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.379(10) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.373(9) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.400(8) . ?
C29B H29B 0.9300 . ?
C30B O31B 1.326(7) . ?
C182 H18D 0.9600 . ?
C182 H18E 0.9600 . ?
C182 H18F 0.9600 . ?
C242 H24D 0.9600 . ?
C242 H24E 0.9600 . ?
C242 H24F 0.9600 . ?
O43B N42B 1.259(7) . ?
N42B O44B 1.207(8) . ?
N42B O41B 1.241(7) . ?
C1 O1 1.31(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.29(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O3 1.262(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O1 H1 0.8200 . ?
O2 H2 0.799(17) . ?
O3 H3 0.8200 . ?
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
C13A H13A O43A 0.93 2.62 3.105(8) 112.8 2_677
C21A H21A O41A 0.97 2.34 3.202(8) 147.0 .
C29A H29A O11A 0.93 2.64 3.495(7) 152.3 2_677
C181 H18B O3 0.96 2.65 3.209(15) 117.2 2_666
C181 H18C O44B 0.96 2.61 3.161(10) 117.1 2_656
C13B H13B O31B 0.93 2.62 3.463(8) 150.7 2_756
C21B H21C O41B 0.97 2.40 3.275(8) 150.5 .
C29B H29B O43B 0.93 2.62 3.102(9) 113.1 2_756
C182 H18E O2 0.96 2.62 3.552(16) 165.1 2_766
C2 H2B O44B 0.96 2.65 3.447(19) 140.8 2_656
O1 H1 O44A 0.82 2.39 2.806(13) 112.1 1_545
O1 H1 O2 0.82 1.93 2.62(2) 141.9 .
O2 H2 O1 0.799(17) 1.840(15) 2.62(2) 166.3(14) .
