#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:30:15 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704864.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_7704864
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            'C42 H46 Cu2 Mn N4 O8'
_chemical_formula_weight         916.85
_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   geom
_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                 93.429(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3064(15)
_cell_length_b                   11.5974(17)
_cell_length_c                   16.442(2)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.136
_cell_measurement_theta_min      2.647
_cell_volume                     1961.8(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43264
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.136
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       ROD
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+1.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3192
_reflns_number_total             3496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00952k2.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704864
_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 1.000000 0.500000 0.500000 0.02553(13) Uani 1 2 d S . P . .
Cu1 Cu 0.77033(2) 0.34503(2) 0.54879(2) 0.02864(11) Uani 1 1 d . . . . .
O11 O 0.90910(15) 0.43431(14) 0.60814(9) 0.0323(4) Uani 1 1 d . . . . .
C12 C 0.8887(2) 0.4796(2) 0.67974(13) 0.0306(5) Uani 1 1 d . . . . .
C13 C 0.9445(3) 0.5867(2) 0.70138(15) 0.0449(6) Uani 1 1 d . . . . .
H13 H 0.997123 0.623221 0.665296 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9234(3) 0.6386(3) 0.77417(19) 0.0583(8) Uani 1 1 d . . . . .
H14 H 0.961863 0.709352 0.786884 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8454(3) 0.5865(3) 0.82879(18) 0.0657(9) Uani 1 1 d . . . . .
H15 H 0.827227 0.623531 0.876990 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7953(3) 0.4801(3) 0.81104(16) 0.0560(8) Uani 1 1 d . . . . .
H16 H 0.745785 0.443969 0.849045 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8157(2) 0.4225(2) 0.73721(13) 0.0350(5) Uani 1 1 d . . . . .
C18 C 0.7669(2) 0.3052(2) 0.72371(15) 0.0401(6) Uani 1 1 d . . . . .
N19 N 0.74278(19) 0.26326(18) 0.65185(13) 0.0388(5) Uani 1 1 d . . . . .
C20 C 0.6966(3) 0.1433(3) 0.6445(2) 0.0634(9) Uani 1 1 d . . . . .
H20A H 0.631043 0.130187 0.683453 0.076 Uiso 1 1 calc R U . . .
H20B H 0.768545 0.091401 0.657861 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6400(3) 0.1160(2) 0.5604(2) 0.0614(9) Uani 1 1 d . . . . .
H21A H 0.709531 0.115215 0.523181 0.074 Uiso 1 1 calc R U . . .
H21B H 0.602444 0.039345 0.560636 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5380(3) 0.1994(3) 0.5294(2) 0.0575(8) Uani 1 1 d . . . . .
H22A H 0.482612 0.162644 0.487237 0.069 Uiso 1 1 calc R U . . .
H22B H 0.484367 0.220822 0.573469 0.069 Uiso 1 1 calc R U . . .
N23 N 0.59650(18) 0.30412(18) 0.49594(13) 0.0367(5) Uani 1 1 d . . . . .
C24 C 0.5283(2) 0.3662(2) 0.44437(15) 0.0357(5) Uani 1 1 d . . . . .
C25 C 0.5830(2) 0.4610(2) 0.39875(14) 0.0346(5) Uani 1 1 d . . . . .
C26 C 0.5068(3) 0.5130(3) 0.33487(19) 0.0550(8) Uani 1 1 d . . . . .
H26 H 0.420074 0.491149 0.327099 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5535(3) 0.5934(3) 0.2840(2) 0.0670(9) Uani 1 1 d . . . . .
H27 H 0.499577 0.624750 0.242324 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6813(3) 0.6281(3) 0.29464(19) 0.0538(7) Uani 1 1 d . . . . .
H28 H 0.713944 0.683177 0.260170 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7599(2) 0.5815(2) 0.35593(15) 0.0399(6) Uani 1 1 d . . . . .
H29 H 0.845282 0.607192 0.363491 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7154(2) 0.49590(19) 0.40780(13) 0.0292(5) Uani 1 1 d . . . . .
O31 O 0.79986(14) 0.45025(14) 0.46132(9) 0.0320(4) Uani 1 1 d . . . . .
C181 C 0.7474(3) 0.2336(3) 0.79853(19) 0.0668(10) Uani 1 1 d . . . . .
H18A H 0.656973 0.233105 0.809435 0.100 Uiso 1 1 calc R U . . .
H18B H 0.797016 0.265963 0.844268 0.100 Uiso 1 1 calc R U . . .
H18C H 0.775983 0.156072 0.789541 0.100 Uiso 1 1 calc R U . . .
C241 C 0.3844(3) 0.3404(3) 0.4269(2) 0.0611(9) Uani 1 1 d . . . . .
H24A H 0.374089 0.285655 0.383183 0.092 Uiso 1 1 calc R U . . .
H24B H 0.339343 0.410299 0.411687 0.092 Uiso 1 1 calc R U . . .
H24C H 0.348959 0.308933 0.474835 0.092 Uiso 1 1 calc R U . . .
O41 O 0.90008(17) 0.21282(15) 0.49972(12) 0.0441(4) Uani 1 1 d . . . . .
O43 O 1.06701(16) 0.32900(14) 0.48186(11) 0.0393(4) Uani 1 1 d . . . . .
C42 C 1.0109(2) 0.2330(2) 0.47772(14) 0.0326(5) Uani 1 1 d . . . . .
C44 C 1.0840(3) 0.1355(2) 0.4405(2) 0.0514(7) Uani 1 1 d . . . . .
H44A H 1.051252 0.063165 0.458880 0.077 Uiso 1 1 calc R U . . .
H44B H 1.174813 0.141673 0.456664 0.077 Uiso 1 1 calc R U . . .
H44C H 1.072533 0.139589 0.382170 0.077 Uiso 1 1 calc R 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'
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
O43 Mn1 O43 180.00(10) 3_766 . ?
O43 Mn1 O11 87.01(6) 3_766 3_766 ?
O43 Mn1 O11 92.99(6) . 3_766 ?
O43 Mn1 O11 92.99(6) 3_766 . ?
O43 Mn1 O11 87.01(6) . . ?
O11 Mn1 O11 180.0 3_766 . ?
O43 Mn1 O31 91.24(6) 3_766 3_766 ?
O43 Mn1 O31 88.76(6) . 3_766 ?
O11 Mn1 O31 72.83(6) 3_766 3_766 ?
O11 Mn1 O31 107.17(6) . 3_766 ?
O43 Mn1 O31 88.76(6) 3_766 . ?
O43 Mn1 O31 91.24(6) . . ?
O11 Mn1 O31 107.17(6) 3_766 . ?
O11 Mn1 O31 72.83(6) . . ?
O31 Mn1 O31 180.0 3_766 . ?
O43 Mn1 Cu1 75.89(5) 3_766 3_766 ?
O43 Mn1 Cu1 104.11(5) . 3_766 ?
O11 Mn1 Cu1 39.06(4) 3_766 3_766 ?
O11 Mn1 Cu1 140.94(4) . 3_766 ?
O31 Mn1 Cu1 37.72(4) 3_766 3_766 ?
O31 Mn1 Cu1 142.28(4) . 3_766 ?
O43 Mn1 Cu1 104.11(5) 3_766 . ?
O43 Mn1 Cu1 75.89(5) . . ?
O11 Mn1 Cu1 140.94(4) 3_766 . ?
O11 Mn1 Cu1 39.06(4) . . ?
O31 Mn1 Cu1 142.28(4) 3_766 . ?
O31 Mn1 Cu1 37.72(4) . . ?
Cu1 Mn1 Cu1 180.0 3_766 . ?
O31 Cu1 O11 83.95(6) . . ?
O31 Cu1 N19 169.13(8) . . ?
O11 Cu1 N19 87.99(8) . . ?
O31 Cu1 N23 90.19(8) . . ?
O11 Cu1 N23 160.34(8) . . ?
N19 Cu1 N23 95.03(9) . . ?
O31 Cu1 O41 92.34(7) . . ?
O11 Cu1 O41 96.18(7) . . ?
N19 Cu1 O41 95.79(8) . . ?
N23 Cu1 O41 102.81(8) . . ?
O31 Cu1 Mn1 44.36(4) . . ?
O11 Cu1 Mn1 44.44(4) . . ?
N19 Cu1 Mn1 130.38(6) . . ?
N23 Cu1 Mn1 134.37(6) . . ?
O41 Cu1 Mn1 79.70(5) . . ?
C12 O11 Cu1 120.05(13) . . ?
C12 O11 Mn1 133.15(14) . . ?
Cu1 O11 Mn1 96.50(6) . . ?
O11 C12 C13 119.6(2) . . ?
O11 C12 C17 122.1(2) . . ?
C13 C12 C17 118.2(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.6(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C12 C17 C16 117.8(2) . . ?
C12 C17 C18 121.9(2) . . ?
C16 C17 C18 120.2(2) . . ?
N19 C18 C17 122.4(2) . . ?
N19 C18 C181 120.9(3) . . ?
C17 C18 C181 116.7(3) . . ?
C18 N19 C20 118.4(2) . . ?
C18 N19 Cu1 125.13(17) . . ?
C20 N19 Cu1 116.4(2) . . ?
N19 C20 C21 112.3(2) . . ?
N19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.9(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N23 C22 C21 111.4(2) . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 N23 C22 119.1(2) . . ?
C24 N23 Cu1 126.34(17) . . ?
C22 N23 Cu1 114.08(18) . . ?
N23 C24 C25 123.1(2) . . ?
N23 C24 C241 120.1(3) . . ?
C25 C24 C241 116.8(2) . . ?
C26 C25 C30 116.4(2) . . ?
C26 C25 C24 119.3(2) . . ?
C30 C25 C24 123.8(2) . . ?
C27 C26 C25 123.3(3) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
O31 C30 C29 117.7(2) . . ?
O31 C30 C25 123.3(2) . . ?
C29 C30 C25 119.0(2) . . ?
C30 O31 Cu1 128.99(14) . . ?
C30 O31 Mn1 131.41(14) . . ?
Cu1 O31 Mn1 97.92(6) . . ?
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 Cu1 124.11(16) . . ?
C42 O43 Mn1 133.05(15) . . ?
O41 C42 O43 125.5(2) . . ?
O41 C42 C44 117.8(2) . . ?
O43 C42 C44 116.6(2) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Mn1 O43 2.1268(17) 3_766 ?
Mn1 O43 2.1268(17) . ?
Mn1 O11 2.1952(15) 3_766 ?
Mn1 O11 2.1952(14) . ?
Mn1 O31 2.1989(14) 3_766 ?
Mn1 O31 2.1989(14) . ?
Mn1 Cu1 3.1150(4) 3_766 ?
Mn1 Cu1 3.1151(4) . ?
Cu1 O31 1.9242(15) . ?
Cu1 O11 1.9756(15) . ?
Cu1 N19 1.977(2) . ?
Cu1 N23 2.0010(19) . ?
Cu1 O41 2.2180(17) . ?
O11 C12 1.318(3) . ?
C12 C13 1.405(4) . ?
C12 C17 1.408(3) . ?
C13 C14 1.368(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.463(4) . ?
C18 N19 1.288(3) . ?
C18 C181 1.508(3) . ?
N19 C20 1.474(3) . ?
C20 C21 1.502(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.495(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.477(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.288(3) . ?
C24 C25 1.463(4) . ?
C24 C241 1.524(3) . ?
C25 C26 1.409(4) . ?
C25 C30 1.422(3) . ?
C26 C27 1.360(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(3) . ?
C29 H29 0.9300 . ?
C30 O31 1.312(3) . ?
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 1.241(3) . ?
O43 C42 1.254(3) . ?
C42 C44 1.509(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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
C13 H13 O43 0.93 2.53 3.163(3) 125.5 3_766
C21 H21A O41 0.97 2.32 3.124(3) 139.9 .
C29 H29 O11 0.93 2.59 3.432(3) 150.5 3_766
