#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:30:15 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704867.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_7704867
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            'C45 H53 Cl Cu2 Mn N4 O15'
_chemical_formula_weight         1107.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 110.755(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6553(19)
_cell_length_b                   16.993(2)
_cell_length_c                   19.634(2)
_cell_measurement_reflns_used    9355
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.805
_cell_measurement_theta_min      2.387
_cell_volume                     4884.3(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.1385
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9355
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1646
_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
'w=1/[σ²(Fo²)+(0.1064P)²+21.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5060
_reflns_number_total             9355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00952k2.cif
_cod_data_source_block           4
_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_cell_volume        4884.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704867
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Mn1 Mn 0.68587(8) 0.58402(6) 0.36196(6) 0.0382(3) Uani 1 1 d D . . . .
Cu1 Cu 0.80372(6) 0.43543(6) 0.43799(5) 0.0466(3) Uani 1 1 d . . . . .
Cu2 Cu 0.67151(6) 0.59943(6) 0.51633(5) 0.0435(3) Uani 1 1 d . . . . .
O1W O 0.7382(4) 0.6670(3) 0.3028(3) 0.0591(15) Uani 1 1 d D . . . .
O11 O 0.8189(4) 0.5452(3) 0.4549(3) 0.0581(16) Uani 1 1 d . . . . .
C12 C 0.8880(5) 0.5809(5) 0.5046(4) 0.0435(19) Uani 1 1 d . . . . .
C13 C 0.8927(5) 0.6626(5) 0.4987(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.848902 0.687853 0.459909 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9589(7) 0.7064(6) 0.5477(6) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.960074 0.760804 0.542785 0.086 Uiso 1 1 calc R U . . .
C15 C 1.0257(7) 0.6680(7) 0.6062(6) 0.077(3) Uani 1 1 d . . . . .
H15 H 1.071762 0.696704 0.640364 0.093 Uiso 1 1 calc R U . . .
C16 C 1.0220(6) 0.5885(7) 0.6119(5) 0.069(3) Uani 1 1 d . . . . .
H16 H 1.066635 0.564146 0.650859 0.083 Uiso 1 1 calc R U . . .
C17 C 0.9552(5) 0.5412(6) 0.5629(4) 0.054(2) Uani 1 1 d . . . . .
C18 C 0.9521(6) 0.4569(6) 0.5771(5) 0.055(2) Uani 1 1 d . . . . .
N19 N 0.8889(5) 0.4120(4) 0.5366(4) 0.0554(18) Uani 1 1 d . . . . .
C20 C 0.8795(7) 0.3303(6) 0.5607(6) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.905766 0.327201 0.613362 0.093 Uiso 1 1 calc R U . . .
H20B H 0.912359 0.294103 0.540677 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7800(7) 0.3073(6) 0.5353(6) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.771392 0.269167 0.569142 0.092 Uiso 1 1 calc R U . . .
H21B H 0.743833 0.353369 0.536101 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7458(7) 0.2727(6) 0.4601(7) 0.084(3) Uani 1 1 d . . . . .
H22A H 0.681372 0.260582 0.446356 0.101 Uiso 1 1 calc R U . . .
H22B H 0.778077 0.223976 0.460117 0.101 Uiso 1 1 calc R U . . .
N23 N 0.7594(4) 0.3284(4) 0.4052(5) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.7336(6) 0.3048(5) 0.3379(6) 0.062(2) Uani 1 1 d . . . . .
C25 C 0.7461(6) 0.3548(5) 0.2802(4) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.7625(8) 0.3219(6) 0.2218(6) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.765180 0.267471 0.218481 0.100 Uiso 1 1 calc R U . . .
C27 C 0.7747(11) 0.3670(7) 0.1692(6) 0.113(5) Uani 1 1 d . . . . .
H27 H 0.788953 0.343821 0.131678 0.136 Uiso 1 1 calc R U . . .
C28 C 0.7658(9) 0.4470(6) 0.1715(5) 0.088(4) Uani 1 1 d . . . . .
H28 H 0.770668 0.477732 0.133897 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7503(7) 0.4814(6) 0.2272(4) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.745498 0.535943 0.228024 0.080 Uiso 1 1 calc R U . . .
C30 C 0.7410(5) 0.4370(5) 0.2845(4) 0.0446(19) Uani 1 1 d . . . . .
O31 O 0.7333(4) 0.4724(3) 0.3416(3) 0.0479(13) Uani 1 1 d . . . . .
C181 C 1.0278(7) 0.4232(7) 0.6420(5) 0.080(3) Uani 1 1 d . . . . .
H18A H 1.084165 0.449332 0.647507 0.120 Uiso 1 1 calc R U . . .
H18B H 1.033816 0.367926 0.634642 0.120 Uiso 1 1 calc R U . . .
H18C H 1.013304 0.430874 0.685178 0.120 Uiso 1 1 calc R U . . .
C241 C 0.6917(8) 0.2245(6) 0.3163(7) 0.094(4) Uani 1 1 d . . . . .
H24A H 0.676896 0.217113 0.264895 0.142 Uiso 1 1 calc R U . . .
H24B H 0.734526 0.184899 0.342430 0.142 Uiso 1 1 calc R U . . .
H24C H 0.637208 0.220413 0.327786 0.142 Uiso 1 1 calc R U . . .
O41 O 0.6297(4) 0.5240(3) 0.4407(3) 0.0527(14) Uani 1 1 d . . . . .
C42 C 0.5835(5) 0.4571(4) 0.4389(4) 0.0394(17) Uani 1 1 d . . . . .
C43 C 0.5464(5) 0.4208(5) 0.3718(5) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.552841 0.443916 0.330899 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5003(6) 0.3510(5) 0.3652(5) 0.057(2) Uani 1 1 d . . . . .
H44 H 0.475843 0.326890 0.319871 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4899(6) 0.3163(5) 0.4249(6) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.458446 0.269012 0.420538 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5263(6) 0.3524(5) 0.4902(5) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.518715 0.328528 0.530296 0.070 Uiso 1 1 calc R U . . .
C47 C 0.5754(5) 0.4247(5) 0.5016(4) 0.0456(19) Uani 1 1 d . . . . .
C48 C 0.6212(5) 0.4549(5) 0.5758(4) 0.049(2) Uani 1 1 d . . . . .
N49 N 0.6664(5) 0.5207(4) 0.5884(3) 0.0463(16) Uani 1 1 d . . . . .
C50 C 0.7209(6) 0.5435(6) 0.6631(5) 0.065(3) Uani 1 1 d . . . . .
H50A H 0.735820 0.496818 0.693492 0.078 Uiso 1 1 calc R U . . .
H50B H 0.684913 0.577945 0.681759 0.078 Uiso 1 1 calc R U . . .
C51 C 0.8080(6) 0.5849(7) 0.6681(5) 0.070(3) Uani 1 1 d . . . . .
H51A H 0.852468 0.577367 0.716749 0.084 Uiso 1 1 calc R U . . .
H51B H 0.832169 0.560486 0.634105 0.084 Uiso 1 1 calc R U . . .
C52 C 0.7975(7) 0.6715(7) 0.6525(5) 0.075(3) Uani 1 1 d . . . . .
H52A H 0.780586 0.697144 0.690000 0.089 Uiso 1 1 calc R U . . .
H52B H 0.855766 0.692857 0.654534 0.089 Uiso 1 1 calc R U . . .
N53 N 0.7280(4) 0.6896(4) 0.5806(3) 0.0467(16) Uani 1 1 d . . . . .
C54 C 0.7123(6) 0.7619(6) 0.5622(5) 0.059(2) Uani 1 1 d . . . . .
C55 C 0.6435(5) 0.7841(4) 0.4918(5) 0.047(2) Uani 1 1 d . . . . .
C56 C 0.5958(7) 0.8552(5) 0.4849(6) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.607903 0.887722 0.525298 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5317(8) 0.8776(6) 0.4199(8) 0.086(4) Uani 1 1 d . . . . .
H57 H 0.499663 0.924399 0.416738 0.104 Uiso 1 1 calc R U . . .
C58 C 0.5147(7) 0.8309(6) 0.3590(6) 0.076(3) Uani 1 1 d . . . . .
H58 H 0.472316 0.846899 0.314566 0.091 Uiso 1 1 calc R U . . .
C59 C 0.5602(6) 0.7611(5) 0.3639(5) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.548399 0.729880 0.322734 0.064 Uiso 1 1 calc R U . . .
C60 C 0.6235(5) 0.7366(4) 0.4298(4) 0.0410(18) Uani 1 1 d . . . . .
O61 O 0.6642(4) 0.6668(3) 0.4348(3) 0.0474(13) Uani 1 1 d . . . . .
C481 C 0.6125(8) 0.4078(6) 0.6384(5) 0.079(3) Uani 1 1 d . . . . .
H48A H 0.550878 0.389106 0.625546 0.118 Uiso 1 1 calc R U . . .
H48B H 0.627381 0.440629 0.680823 0.118 Uiso 1 1 calc R U . . .
H48C H 0.653543 0.363806 0.648543 0.118 Uiso 1 1 calc R U . . .
C541 C 0.7629(7) 0.8282(6) 0.6105(6) 0.086(3) Uani 1 1 d . . . . .
H54A H 0.741292 0.877573 0.586963 0.129 Uiso 1 1 calc R U . . .
H54B H 0.752723 0.826103 0.655907 0.129 Uiso 1 1 calc R U . . .
H54C H 0.827118 0.823248 0.619550 0.129 Uiso 1 1 calc R U . . .
O71 O 0.5650(4) 0.5776(3) 0.2725(3) 0.0556(15) Uani 1 1 d . . . . .
C72 C 0.5427(5) 0.6038(5) 0.2078(4) 0.049(2) Uani 1 1 d . . . . .
O73 O 0.5893(4) 0.6526(4) 0.1876(3) 0.0694(18) Uani 1 1 d . . . . .
C74 C 0.4546(5) 0.5759(5) 0.1551(4) 0.0458(19) Uani 1 1 d . . . . .
C75 C 0.4245(6) 0.5995(5) 0.0825(4) 0.058(2) Uani 1 1 d . . . . .
H75 H 0.460986 0.633047 0.067061 0.069 Uiso 1 1 calc R U . . .
C76 C 0.3424(7) 0.5746(6) 0.0330(5) 0.068(3) Uani 1 1 d . . . . .
H76 H 0.324593 0.590147 -0.015496 0.081 Uiso 1 1 calc R U . . .
C77 C 0.2877(7) 0.5273(7) 0.0551(5) 0.070(3) Uani 1 1 d . . . . .
C78 C 0.3149(6) 0.5043(6) 0.1271(5) 0.072(3) Uani 1 1 d . . . . .
H78 H 0.276496 0.473274 0.142749 0.086 Uiso 1 1 calc R U . . .
C79 C 0.3984(6) 0.5269(5) 0.1757(5) 0.055(2) Uani 1 1 d . . . . .
H79 H 0.417244 0.508692 0.223420 0.066 Uiso 1 1 calc R U . . .
O80 O 0.2047(5) 0.5041(5) 0.0048(4) 0.101(3) Uani 1 1 d . . . . .
H80 H 0.188944 0.462434 0.017904 0.151 Uiso 1 1 calc R U . . .
Cl9 Cl 0.0732(3) 0.8961(3) 0.6865(3) 0.1394(16) Uani 1 1 d D . . . .
O91 O 0.1100(18) 0.8494(14) 0.6389(13) 0.212(14) Uiso 0.5 1 d D . P A 1
O92 O 0.1270(15) 0.8734(12) 0.7601(8) 0.154(8) Uiso 0.5 1 d D . P A 1
O93 O 0.1015(16) 0.9774(9) 0.6776(12) 0.177(10) Uiso 0.5 1 d D . P A 1
O94 O -0.0199(10) 0.8877(15) 0.6638(13) 0.190(11) Uiso 0.5 1 d D . P A 1
O95 O 0.1660(13) 0.889(2) 0.7370(16) 0.33(3) Uiso 0.5 1 d D . P A 2
O96 O 0.0338(15) 0.9679(10) 0.6969(11) 0.157(8) Uiso 0.5 1 d D . P A 2
O97 O 0.0213(18) 0.8302(12) 0.7034(14) 0.206(12) Uiso 0.5 1 d D . P A 2
O98 O 0.0717(18) 0.8841(14) 0.6133(10) 0.165(10) Uiso 0.5 1 d D . P A 2
O2W O 0.0900(9) 0.4179(8) 0.0515(12) 0.122(8) Uani 0.5 1 d . . P B 1
O4W O 0.0746(13) 0.8751(12) 0.5001(15) 0.158(9) Uani 0.5 1 d . . P C 3
O5W O -0.0435(16) 1.0716(14) 0.6011(15) 0.171(10) Uani 0.5 1 d . . P D 4
O7W O 0.8606(11) 0.7899(9) 0.3399(8) 0.088(5) Uani 0.5 1 d . . P E 2
O3W O 0.0012(11) 0.7901(12) 0.2923(10) 0.129(7) Uani 0.5 1 d . . P F 1
O6W O 0.790(2) 0.8179(17) 0.3493(16) 0.197(11) Uani 0.5 1 d . U P G 1
H1W H 0.699(7) 0.680(7) 0.262(5) 0.236 Uiso 1 1 d D U . . .
H2W H 0.760(12) 0.708(4) 0.326(4) 0.236 Uiso 1 1 d D U . . .
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'
Cl Cl 0.1484 0.1585 '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
O71 Mn1 O61 106.8(2) . . ?
O71 Mn1 O31 93.9(2) . . ?
O61 Mn1 O31 150.44(19) . . ?
O71 Mn1 O1W 89.2(2) . . ?
O61 Mn1 O1W 96.4(2) . . ?
O31 Mn1 O1W 104.9(2) . . ?
O71 Mn1 O41 95.5(2) . . ?
O61 Mn1 O41 69.2(2) . . ?
O31 Mn1 O41 88.4(2) . . ?
O1W Mn1 O41 165.6(2) . . ?
O71 Mn1 O11 160.4(2) . . ?
O61 Mn1 O11 88.4(2) . . ?
O31 Mn1 O11 67.6(2) . . ?
O1W Mn1 O11 101.6(2) . . ?
O41 Mn1 O11 78.1(2) . . ?
O71 Mn1 Cu2 117.78(16) . . ?
O61 Mn1 Cu2 37.47(13) . . ?
O31 Mn1 Cu2 113.97(14) . . ?
O1W Mn1 Cu2 129.51(17) . . ?
O41 Mn1 Cu2 36.94(13) . . ?
O11 Mn1 Cu2 67.38(16) . . ?
O11 Cu1 O31 81.0(2) . . ?
O11 Cu1 N19 91.6(3) . . ?
O31 Cu1 N19 170.7(3) . . ?
O11 Cu1 N23 166.7(2) . . ?
O31 Cu1 N23 88.1(3) . . ?
N19 Cu1 N23 99.9(3) . . ?
O41 Cu2 O61 81.4(2) . . ?
O41 Cu2 N49 90.7(3) . . ?
O61 Cu2 N49 171.6(3) . . ?
O41 Cu2 N53 167.0(2) . . ?
O61 Cu2 N53 87.2(3) . . ?
N49 Cu2 N53 100.9(3) . . ?
O41 Cu2 Mn1 46.16(15) . . ?
O61 Cu2 Mn1 41.66(15) . . ?
N49 Cu2 Mn1 132.39(19) . . ?
N53 Cu2 Mn1 120.83(19) . . ?
Mn1 O1W H1W 113(8) . . ?
Mn1 O1W H2W 114(8) . . ?
H1W O1W H2W 109(4) . . ?
C12 O11 Cu1 127.0(5) . . ?
C12 O11 Mn1 136.1(5) . . ?
Cu1 O11 Mn1 96.9(2) . . ?
O11 C12 C13 116.7(7) . . ?
O11 C12 C17 123.8(8) . . ?
C13 C12 C17 119.5(7) . . ?
C14 C13 C12 122.4(9) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 118.8(10) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 119.2(9) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 123.9(9) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C12 116.2(9) . . ?
C16 C17 C18 119.9(8) . . ?
C12 C17 C18 123.5(8) . . ?
N19 C18 C17 122.5(7) . . ?
N19 C18 C181 120.0(9) . . ?
C17 C18 C181 117.6(8) . . ?
C18 N19 C20 120.1(7) . . ?
C18 N19 Cu1 126.7(6) . . ?
C20 N19 Cu1 113.1(6) . . ?
N19 C20 C21 110.1(7) . . ?
N19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
N19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 113.1(9) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 N23 111.6(9) . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
N23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 N23 C22 117.5(9) . . ?
C24 N23 Cu1 124.2(6) . . ?
C22 N23 Cu1 117.9(7) . . ?
N23 C24 C25 121.5(8) . . ?
N23 C24 C241 120.8(9) . . ?
C25 C24 C241 117.7(9) . . ?
C26 C25 C30 118.9(9) . . ?
C26 C25 C24 121.2(9) . . ?
C30 C25 C24 119.9(8) . . ?
C27 C26 C25 121.6(9) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.6(10) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.8(10) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.3(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
O31 C30 C29 120.3(7) . . ?
O31 C30 C25 122.0(8) . . ?
C29 C30 C25 117.6(8) . . ?
C30 O31 Cu1 119.6(5) . . ?
C30 O31 Mn1 135.4(5) . . ?
Cu1 O31 Mn1 102.9(2) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C42 O41 Cu2 128.9(5) . . ?
C42 O41 Mn1 134.2(5) . . ?
Cu2 O41 Mn1 96.9(2) . . ?
O41 C42 C43 116.3(7) . . ?
O41 C42 C47 121.9(7) . . ?
C43 C42 C47 121.8(7) . . ?
C44 C43 C42 120.3(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(9) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 118.5(8) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 124.3(8) . . ?
C45 C46 H46 117.8 . . ?
C47 C46 H46 117.8 . . ?
C42 C47 C46 114.5(8) . . ?
C42 C47 C48 124.8(7) . . ?
C46 C47 C48 120.3(7) . . ?
N49 C48 C47 122.1(7) . . ?
N49 C48 C481 120.0(8) . . ?
C47 C48 C481 117.8(8) . . ?
C48 N49 C50 120.2(7) . . ?
C48 N49 Cu2 127.3(5) . . ?
C50 N49 Cu2 112.5(6) . . ?
N49 C50 C51 112.4(7) . . ?
N49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
N49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 114.4(8) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
N53 C52 C51 113.0(8) . . ?
N53 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
N53 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 N53 C52 118.2(8) . . ?
C54 N53 Cu2 124.3(6) . . ?
C52 N53 Cu2 117.3(6) . . ?
N53 C54 C55 121.1(7) . . ?
N53 C54 C541 122.4(9) . . ?
C55 C54 C541 116.6(9) . . ?
C56 C55 C60 117.7(8) . . ?
C56 C55 C54 120.1(8) . . ?
C60 C55 C54 122.2(7) . . ?
C57 C56 C55 121.4(10) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 120.0(10) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.1(10) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.6(9) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
O61 C60 C59 120.2(7) . . ?
O61 C60 C55 119.6(7) . . ?
C59 C60 C55 120.2(7) . . ?
C60 O61 Cu2 118.3(5) . . ?
C60 O61 Mn1 136.7(5) . . ?
Cu2 O61 Mn1 100.9(2) . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C54 C541 H54A 109.5 . . ?
C54 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C54 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C72 O71 Mn1 132.0(5) . . ?
O73 C72 O71 124.2(8) . . ?
O73 C72 C74 119.5(8) . . ?
O71 C72 C74 116.3(8) . . ?
C79 C74 C75 117.2(8) . . ?
C79 C74 C72 121.7(7) . . ?
C75 C74 C72 121.1(8) . . ?
C76 C75 C74 121.8(9) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 119.7(9) . . ?
C76 C77 O80 118.8(10) . . ?
C78 C77 O80 121.5(11) . . ?
C79 C78 C77 120.4(10) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C74 121.2(9) . . ?
C78 C79 H79 119.4 . . ?
C74 C79 H79 119.4 . . ?
C77 O80 H80 109.5 . . ?
O96 Cl9 O98 114.3(12) . . ?
O94 Cl9 O92 118.3(12) . . ?
O96 Cl9 O95 110.7(13) . . ?
O98 Cl9 O95 109.2(13) . . ?
O94 Cl9 O93 112.8(12) . . ?
O92 Cl9 O93 105.9(11) . . ?
O96 Cl9 O97 108.5(12) . . ?
O98 Cl9 O97 107.4(11) . . ?
O95 Cl9 O97 106.4(13) . . ?
O94 Cl9 O91 110.1(12) . . ?
O92 Cl9 O91 105.5(12) . . ?
O93 Cl9 O91 102.9(11) . . ?
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
Mn1 O71 2.079(5) . ?
Mn1 O61 2.118(5) . ?
Mn1 O31 2.126(5) . ?
Mn1 O1W 2.164(6) . ?
Mn1 O41 2.273(5) . ?
Mn1 O11 2.326(5) . ?
Mn1 Cu2 3.1286(14) . ?
Cu1 O11 1.895(6) . ?
Cu1 O31 1.926(5) . ?
Cu1 N19 1.964(7) . ?
Cu1 N23 1.971(8) . ?
Cu2 O41 1.894(5) . ?
Cu2 O61 1.938(5) . ?
Cu2 N49 1.969(6) . ?
Cu2 N53 1.983(7) . ?
O1W H1W 0.85(2) . ?
O1W H2W 0.84(2) . ?
O11 C12 1.319(9) . ?
C12 C13 1.397(11) . ?
C12 C17 1.421(11) . ?
C13 C14 1.360(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.463(13) . ?
C18 N19 1.279(11) . ?
C18 C181 1.512(11) . ?
N19 C20 1.490(11) . ?
C20 C21 1.509(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.500(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.506(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.301(11) . ?
C24 C25 1.482(13) . ?
C24 C241 1.508(12) . ?
C25 C26 1.379(13) . ?
C25 C30 1.404(11) . ?
C26 C27 1.353(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.336(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(12) . ?
C29 H29 0.9300 . ?
C30 O31 1.316(9) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
O41 C42 1.342(9) . ?
C42 C43 1.383(10) . ?
C42 C47 1.395(10) . ?
C43 C44 1.372(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.352(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.423(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.469(12) . ?
C48 N49 1.299(10) . ?
C48 C481 1.514(11) . ?
N49 C50 1.464(10) . ?
C50 C51 1.506(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.500(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N53 1.476(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
N53 C54 1.280(11) . ?
C54 C55 1.469(12) . ?
C54 C541 1.505(12) . ?
C55 C56 1.401(12) . ?
C55 C60 1.402(10) . ?
C56 C57 1.369(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(15) . ?
C57 H57 0.9300 . ?
C58 C59 1.369(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.385(11) . ?
C59 H59 0.9300 . ?
C60 O61 1.333(9) . ?
C481 H48A 0.9600 . ?
C481 H48B 0.9600 . ?
C481 H48C 0.9600 . ?
C541 H54A 0.9600 . ?
C541 H54B 0.9600 . ?
C541 H54C 0.9600 . ?
O71 C72 1.273(9) . ?
C72 O73 1.258(10) . ?
C72 C74 1.479(11) . ?
C74 C79 1.372(12) . ?
C74 C75 1.393(11) . ?
C75 C76 1.375(12) . ?
C75 H75 0.9300 . ?
C76 C77 1.354(14) . ?
C76 H76 0.9300 . ?
C77 C78 1.381(13) . ?
C77 O80 1.382(11) . ?
C78 C79 1.372(12) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
O80 H80 0.8200 . ?
Cl9 O94 1.371(14) . ?
Cl9 O96 1.414(13) . ?
Cl9 O98 1.443(14) . ?
Cl9 O92 1.444(13) . ?
Cl9 O95 1.445(15) . ?
Cl9 O93 1.481(14) . ?
Cl9 O97 1.488(14) . ?
Cl9 O91 1.488(14) . ?
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
C241 H24B O91 0.96 2.40 3.17(3) 136.8 3_666
C43 H43 O71 0.93 2.58 3.372(10) 143.3 .
C50 H50A O95 0.97 2.47 3.38(3) 156.0 2_646
C51 H51A O93 0.97 2.58 3.39(2) 141.0 2_646
C481 H48C O95 0.96 2.95 3.48(2) 115.7 2_646
C541 H54C O94 0.96 2.49 3.340(18) 147.0 1_655
O80 H80 O2W 0.82 2.03 2.716(17) 140.5 .
O1W H1W O73 0.85(2) 1.87(6) 2.622(8) 146(9) .
O1W H2W O7W 0.84(2) 2.04(10) 2.752(14) 142(15) .
O1W H2W O6W 0.84(2) 1.94(5) 2.75(3) 161(10) .
