#------------------------------------------------------------------------------
#$Date: 2020-12-10 05:41:09 +0200 (Thu, 10 Dec 2020) $
#$Revision: 259738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241753.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_7241753
loop_
_publ_author_name
'Yang, Dongdong'
'Liu, Xiaxia'
'Lu, Liping'
'Zhu, Miaoli'
_publ_section_title
;
 Effects of two different solvents on the syntheses, structural diversity,
 and magnetic properties of six Mn(ii) complexes derived from
 3,3′-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoate and variable
 N-donor ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8088
_journal_page_last               8099
_journal_paper_doi               10.1039/D0CE01383H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C78 H49 Mn3 N6 O18 [+ 4 H2O]'
_chemical_formula_sum            'C78 H57 Mn3 N6 O22'
_chemical_formula_weight         1595.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.706(3)
_cell_length_b                   10.943(2)
_cell_length_c                   23.695(5)
_cell_measurement_reflns_used    20047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.089
_cell_measurement_theta_min      0.108
_cell_volume                     3414.3(13)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2000)'
_computing_data_collection       'HKL 2000 (Otwinowski et al., 1997)'
_computing_data_reduction        'HKL 2000 (Otwinowski et al., 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19535
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         31.256
_diffrn_reflns_theta_min         1.787
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.0882
_exptl_absorpt_correction_T_min  0.0829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+2.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9902
_reflns_number_total             10999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01383h2.cif
_cod_data_source_block           complex3b
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7241753
_shelx_shelxl_version_number     2014/7
_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+1/2'
'-x, -y, -z'
'x, -y, 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
C38 C 0.4886(2) 1.04413(19) 0.24212(11) 0.0326(12) Uani 0.494(4) 1 d G . P A 1
C36 C 0.4495(3) 1.15885(15) 0.22313(12) 0.0403(11) Uani 0.494(4) 1 d DG . P A 1
C37 C 0.3590(3) 1.16900(19) 0.17874(12) 0.0427(13) Uani 0.494(4) 1 d G . P A 1
H37 H 0.3323 1.2474 0.1658 0.051 Uiso 0.494(4) 1 calc R U P A 1
C34 C 0.3076(2) 1.0644(3) 0.15335(11) 0.0490(13) Uani 0.494(4) 1 d G . P A 1
H34 H 0.2458 1.0714 0.1230 0.059 Uiso 0.494(4) 1 calc R U P A 1
C35 C 0.3467(2) 0.9497(2) 0.17235(10) 0.0445(12) Uani 0.494(4) 1 d G . P A 1
H35 H 0.3116 0.8782 0.1550 0.053 Uiso 0.494(4) 1 calc R U P A 1
N3 N 0.4372(2) 0.93955(15) 0.21673(10) 0.0297(7) Uani 0.494(4) 1 d G . P A 1
C39 C 0.5000 1.2648(2) 0.2500 0.0515(9) Uani 1 2 d DS T P A 1
H39B H 0.4781 1.3373 0.2786 0.062 Uiso 0.5 1 d R U P A 1
C35A C 0.42375(18) 1.03122(17) 0.21546(9) 0.0328(9) Uani 0.506(4) 1 d G . P A 2
N3A N 0.38731(18) 0.91430(14) 0.19885(9) 0.0273(7) Uani 0.506(4) 1 d G . P A 2
C34A C 0.29508(19) 0.89884(16) 0.15642(10) 0.0326(7) Uani 0.506(4) 1 d G . P A
2
C36A C 0.23929(18) 1.0003(2) 0.13059(10) 0.0386(9) Uani 0.506(4) 1 d G . P A 2
H36A H 0.1763 0.9897 0.1016 0.046 Uiso 0.506(4) 1 calc R U P A 2
C37A C 0.2757(2) 1.11721(18) 0.14719(11) 0.0466(12) Uani 0.506(4) 1 d G . P A 2
H37A H 0.2376 1.1865 0.1295 0.056 Uiso 0.506(4) 1 calc R U P A 2
C38A C 0.3680(2) 1.13267(13) 0.18963(12) 0.0426(13) Uani 0.506(4) 1 d DG . P A
2
C39A C 0.4085(4) 1.2507(3) 0.20706(18) 0.0484(12) Uani 0.5 1 d D . P A 2
H39A H 0.3599 1.3268 0.1887 0.058 Uiso 0.5 1 d R U P A 2
Mn1 Mn 0.54790(2) -0.45380(2) 0.12284(2) 0.02198(6) Uani 1 1 d . . . . .
O1 O 0.55381(10) -0.26884(9) 0.17086(5) 0.0278(2) Uani 1 1 d . . . . .
H1A H 0.6147 -0.2548 0.1726 0.042 Uiso 1 1 d R U . . .
H1B H 0.5141 -0.2229 0.1376 0.042 Uiso 1 1 d R U . . .
Mn2 Mn 0.5000 0.75647(3) 0.2500 0.02873(8) Uani 1 2 d S T P . .
O2 O 0.43647(10) -0.38105(10) 0.04957(5) 0.0285(2) Uani 1 1 d . . . . .
O3 O 0.42526(10) -0.18704(10) 0.07719(5) 0.0285(2) Uani 1 1 d . . . . .
O4 O 0.08255(9) -0.05021(10) -0.05895(6) 0.0323(2) Uani 1 1 d . . . . .
O5 O 0.26598(11) 0.23798(11) -0.15802(5) 0.0333(3) Uani 1 1 d . . . . .
O6 O 0.33133(9) 0.37780(9) -0.08896(5) 0.0248(2) Uani 1 1 d . . . . .
O7 O 0.08689(13) 0.31497(13) 0.04310(7) 0.0471(4) Uani 1 1 d . . . . .
O8 O 0.42410(10) 0.50684(11) 0.15947(6) 0.0319(2) Uani 1 1 d . . . . .
O9 O 0.36974(10) 0.66023(14) 0.20480(5) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.67657(11) -0.56301(11) 0.18457(5) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.52815(9) -0.64988(10) 0.09281(5) 0.0198(2) Uani 1 1 d . . . . .
C1 C 0.75442(15) -0.51906(17) 0.22604(7) 0.0361(4) Uani 1 1 d . . . . .
H1 H 0.7577 -0.4334 0.2330 0.043 Uiso 1 1 calc R U . . .
C2 C 0.82717(15) -0.7165(2) 0.25170(8) 0.0405(4) Uani 1 1 d . . . . .
H2 H 0.8785 -0.7680 0.2750 0.049 Uiso 1 1 calc R U . . .
C3 C 0.83202(17) -0.5927(2) 0.26012(8) 0.0446(5) Uani 1 1 d . . . . .
H3 H 0.8874 -0.5572 0.2888 0.054 Uiso 1 1 calc R U . . .
C4 C 0.74563(13) -0.76675(15) 0.20824(7) 0.0293(3) Uani 1 1 d . . . . .
C5 C 0.67291(12) -0.68564(13) 0.17481(6) 0.0225(2) Uani 1 1 d . . . . .
C6 C 0.59165(11) -0.73183(12) 0.12740(6) 0.0198(2) Uani 1 1 d . . . . .
C7 C 0.58207(12) -0.85884(12) 0.11766(7) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.65463(14) -0.93925(13) 0.15451(8) 0.0306(3) Uani 1 1 d . . . . .
H8 H 0.6469 -1.0250 0.1489 0.037 Uiso 1 1 calc R U . . .
C9 C 0.73383(14) -0.89568(15) 0.19712(8) 0.0328(3) Uani 1 1 d . . . . .
H9 H 0.7824 -0.9509 0.2200 0.039 Uiso 1 1 calc R U . . .
C10 C 0.50151(14) -0.90026(13) 0.07114(7) 0.0292(3) Uani 1 1 d . . . . .
H10 H 0.4911 -0.9853 0.0638 0.035 Uiso 1 1 calc R U . . .
C11 C 0.43765(13) -0.81628(14) 0.03627(7) 0.0288(3) Uani 1 1 d . . . . .
H11 H 0.3830 -0.8426 0.0043 0.035 Uiso 1 1 calc R U . . .
C12 C 0.45416(12) -0.69138(13) 0.04845(6) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.4103 -0.6341 0.0238 0.028 Uiso 1 1 calc R U . . .
C13 C 0.39401(13) -0.27742(12) 0.04420(6) 0.0243(3) Uani 1 1 d . . . . .
C14 C 0.29801(12) -0.26271(12) -0.00489(6) 0.0236(3) Uani 1 1 d . . . . .
C15 C 0.26501(13) -0.35825(13) -0.04415(7) 0.0276(3) Uani 1 1 d . . . . .
H15 H 0.3043 -0.4308 -0.0407 0.033 Uiso 1 1 calc R U . . .
C16 C 0.17473(14) -0.34780(15) -0.08843(8) 0.0326(3) Uani 1 1 d . . . . .
H16 H 0.1529 -0.4130 -0.1154 0.039 Uiso 1 1 calc R U . . .
C17 C 0.11606(13) -0.24278(15) -0.09362(8) 0.0316(3) Uani 1 1 d . . . . .
H17 H 0.0540 -0.2359 -0.1238 0.038 Uiso 1 1 calc R U . . .
C18 C 0.14956(12) -0.14816(13) -0.05413(7) 0.0262(3) Uani 1 1 d . . . . .
C19 C 0.24012(12) -0.15600(12) -0.00998(7) 0.0244(3) Uani 1 1 d . . . . .
H19 H 0.2625 -0.0899 0.0164 0.029 Uiso 1 1 calc R U . . .
C20 C 0.12199(11) 0.06694(13) -0.04766(7) 0.0259(3) Uani 1 1 d . . . . .
C21 C 0.09568(12) 0.13427(14) -0.00509(8) 0.0287(3) Uani 1 1 d . . . . .
H21 H 0.0569 0.0983 0.0181 0.034 Uiso 1 1 calc R U . . .
C22 C 0.17783(11) 0.11755(13) -0.08234(7) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.1941 0.0709 -0.1123 0.029 Uiso 1 1 calc R U . . .
C23 C 0.20963(10) 0.23836(12) -0.07231(6) 0.0210(2) Uani 1 1 d . . . . .
C24 C 0.27337(12) 0.28964(12) -0.10949(6) 0.0240(3) Uani 1 1 d . . . . .
C25 C 0.18574(11) 0.30848(12) -0.02879(6) 0.0217(2) Uani 1 1 d . . . . .
H25 H 0.2094 0.3902 -0.0215 0.026 Uiso 1 1 calc R U . . .
C26 C 0.12658(11) 0.25586(14) 0.00361(7) 0.0266(3) Uani 1 1 d . . . . .
C27 C 0.12162(15) 0.42483(16) 0.06984(7) 0.0319(3) Uani 1 1 d . . . . .
C28 C 0.04544(15) 0.50453(18) 0.07405(7) 0.0362(4) Uani 1 1 d . . . . .
H28 H -0.0234 0.4878 0.0539 0.043 Uiso 1 1 calc R U . . .
C29 C 0.07087(17) 0.6084(2) 0.10778(9) 0.0508(6) Uani 1 1 d . . . . .
H29 H 0.0195 0.6646 0.1104 0.061 Uiso 1 1 calc R U . . .
C30 C 0.17144(17) 0.6311(2) 0.13790(9) 0.0504(6) Uani 1 1 d . . . . .
H30 H 0.1882 0.7013 0.1623 0.061 Uiso 1 1 calc R U . . .
C31 C 0.24799(14) 0.55191(16) 0.13277(7) 0.0319(3) Uani 1 1 d . . . . .
C32 C 0.22286(14) 0.44876(14) 0.09723(7) 0.0293(3) Uani 1 1 d . . . . .
H32 H 0.2744 0.3957 0.0919 0.035 Uiso 1 1 calc R U . . .
C33 C 0.35592(14) 0.57421(15) 0.16793(6) 0.0295(3) 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'
Mn Mn 0.3368 0.7283 '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'
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
C38 C38 C36 114.70(13) 2_655 . ?
C38 C38 N3 123.65(15) 2_655 . ?
C36 C38 N3 120.0 . . ?
C38 C38 C36 51.71(16) 2_655 2_655 ?
C36 C38 C36 64.05(18) . 2_655 ?
N3 C38 C36 175.0(2) . 2_655 ?
C38 C38 N3 44.30(15) 2_655 2_655 ?
C36 C38 N3 158.92(13) . 2_655 ?
N3 C38 N3 80.83(13) . 2_655 ?
C36 C38 N3 95.0(3) 2_655 2_655 ?
C38 C36 C37 120.0 . . ?
C38 C36 C39 119.99(19) . . ?
C37 C36 C39 119.98(19) . . ?
C38 C36 C36 64.6 . 2_655 ?
C37 C36 C36 174.5(2) . 2_655 ?
C39 C36 C36 55.38(19) . 2_655 ?
C38 C36 C38 13.58(13) . 2_655 ?
C37 C36 C38 133.09(14) . 2_655 ?
C39 C36 C38 106.7(3) . 2_655 ?
C36 C36 C38 51.33(13) 2_655 2_655 ?
C36 C37 C34 120.0 . . ?
C36 C37 H37 120.0 . . ?
C34 C37 H37 120.0 . . ?
C35 C34 C37 120.0 . . ?
C35 C34 H34 120.0 . . ?
C37 C34 H34 120.0 . . ?
N3 C35 C34 120.0 . . ?
N3 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 N3 C38 120.0 . . ?
C35 N3 C38 131.55(12) . 2_655 ?
C38 N3 C38 12.05(12) . 2_655 ?
C35 N3 Mn2 120.90(12) . . ?
C38 N3 Mn2 119.08(12) . . ?
C38 N3 Mn2 107.34(19) 2_655 . ?
C36 C39 C36 69.2(3) . 2_655 ?
C36 C39 H39B 131.8 . . ?
C36 C39 H39B 118.9 2_655 . ?
N3A C35A C38A 120.0 . . ?
C34A N3A C35A 120.0 . . ?
C34A N3A Mn2 127.18(10) . . ?
C35A N3A Mn2 112.82(11) . . ?
C36A C34A N3A 120.0 . . ?
C34A C36A C37A 120.0 . . ?
C34A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C35A 120.0 . . ?
C37A C38A C39A 121.6(3) . . ?
C35A C38A C39A 118.4(3) . . ?
C38A C39A H39A 115.8 . . ?
O2 Mn1 O8 86.33(5) . 1_545 ?
O2 Mn1 O6 90.19(5) . 3_655 ?
O8 Mn1 O6 169.23(4) 1_545 3_655 ?
O2 Mn1 N2 95.90(5) . . ?
O8 Mn1 N2 84.13(5) 1_545 . ?
O6 Mn1 N2 106.39(4) 3_655 . ?
O2 Mn1 N1 165.79(4) . . ?
O8 Mn1 N1 101.04(5) 1_545 . ?
O6 Mn1 N1 84.61(5) 3_655 . ?
N2 Mn1 N1 73.05(5) . . ?
O2 Mn1 O1 89.61(4) . . ?
O8 Mn1 O1 84.30(5) 1_545 . ?
O6 Mn1 O1 85.48(4) 3_655 . ?
N2 Mn1 O1 166.84(4) . . ?
N1 Mn1 O1 103.11(5) . . ?
Mn2 O1 Mn1 123.48(5) 1_545 . ?
Mn2 O1 H1A 119.8 1_545 . ?
Mn1 O1 H1A 94.7 . . ?
Mn2 O1 H1B 112.5 1_545 . ?
Mn1 O1 H1B 96.8 . . ?
H1A O1 H1B 105.7 . . ?
O9 Mn2 O9 119.59(8) . 2_655 ?
O9 Mn2 O1 86.62(5) . 1_565 ?
O9 Mn2 O1 86.17(5) 2_655 1_565 ?
O9 Mn2 O1 86.17(5) . 2_665 ?
O9 Mn2 O1 86.62(5) 2_655 2_665 ?
O1 Mn2 O1 165.63(6) 1_565 2_665 ?
O9 Mn2 N3 94.60(8) . . ?
O9 Mn2 N3 145.22(8) 2_655 . ?
O1 Mn2 N3 89.98(7) 1_565 . ?
O1 Mn2 N3 102.97(7) 2_665 . ?
O9 Mn2 N3 145.22(10) . 2_655 ?
O9 Mn2 N3 94.60(10) 2_655 2_655 ?
O1 Mn2 N3 102.97(14) 1_565 2_655 ?
O1 Mn2 N3 89.98(13) 2_665 2_655 ?
N3 Mn2 N3 52.72(15) . 2_655 ?
O9 Mn2 N3A 162.78(11) . 2_655 ?
O9 Mn2 N3A 76.50(11) 2_655 2_655 ?
O1 Mn2 N3A 101.42(13) 1_565 2_655 ?
O1 Mn2 N3A 88.93(13) 2_665 2_655 ?
O9 Mn2 N3A 76.50(7) . . ?
O9 Mn2 N3A 162.78(7) 2_655 . ?
O1 Mn2 N3A 88.93(6) 1_565 . ?
O1 Mn2 N3A 101.42(6) 2_665 . ?
N3A Mn2 N3A 88.34(15) 2_655 . ?
C13 O2 Mn1 128.68(11) . . ?
C20 O4 C18 118.78(12) . . ?
C24 O6 Mn1 127.48(9) . 3_655 ?
C26 O7 C27 125.00(13) . . ?
C33 O8 Mn1 130.91(12) . 1_565 ?
C33 O9 Mn2 132.23(12) . . ?
C1 N1 C5 117.94(15) . . ?
C1 N1 Mn1 127.11(12) . . ?
C5 N1 Mn1 114.87(10) . . ?
C12 N2 C6 118.40(12) . . ?
C12 N2 Mn1 125.21(10) . . ?
C6 N2 Mn1 116.00(9) . . ?
N1 C1 C3 123.10(17) . . ?
N1 C1 H1 118.4 . . ?
C3 C1 H1 118.4 . . ?
C3 C2 C4 119.40(18) . . ?
C3 C2 H2 120.3 . . ?
C4 C2 H2 120.3 . . ?
C2 C3 C1 119.21(18) . . ?
C2 C3 H3 120.4 . . ?
C1 C3 H3 120.4 . . ?
C5 C4 C2 117.53(16) . . ?
C5 C4 C9 119.44(15) . . ?
C2 C4 C9 123.04(16) . . ?
N1 C5 C4 122.75(15) . . ?
N1 C5 C6 117.65(13) . . ?
C4 C5 C6 119.59(13) . . ?
N2 C6 C7 122.58(13) . . ?
N2 C6 C5 117.93(12) . . ?
C7 C6 C5 119.47(13) . . ?
C10 C7 C6 117.72(14) . . ?
C10 C7 C8 122.96(14) . . ?
C6 C7 C8 119.32(15) . . ?
C9 C8 C7 121.26(14) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 120.74(15) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C7 119.18(13) . . ?
C11 C10 H10 120.4 . . ?
C7 C10 H10 120.4 . . ?
C10 C11 C12 119.22(15) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 122.88(14) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
O3 C13 O2 125.01(16) . . ?
O3 C13 C14 118.02(13) . . ?
O2 C13 C14 116.96(13) . . ?
C15 C14 C19 119.96(15) . . ?
C15 C14 C13 119.34(13) . . ?
C19 C14 C13 120.66(13) . . ?
C16 C15 C14 120.05(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.56(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.91(16) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.53(14) . . ?
C17 C18 O4 115.56(15) . . ?
C19 C18 O4 122.71(14) . . ?
C18 C19 C14 118.98(13) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C21 C20 C22 121.43(13) . . ?
C21 C20 O4 117.95(14) . . ?
C22 C20 O4 120.32(14) . . ?
C20 C21 C26 119.27(14) . . ?
C20 C21 H21 120.4 . . ?
C26 C21 H21 120.4 . . ?
C20 C22 C23 118.50(14) . . ?
C20 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C25 121.46(13) . . ?
C22 C23 C24 117.24(12) . . ?
C25 C23 C24 121.28(12) . . ?
O6 C24 O5 125.38(14) . . ?
O6 C24 C23 117.68(12) . . ?
O5 C24 C23 116.91(13) . . ?
C26 C25 C23 118.29(13) . . ?
C26 C25 H25 120.9 . . ?
C23 C25 H25 120.9 . . ?
O7 C26 C25 125.92(14) . . ?
O7 C26 C21 112.97(13) . . ?
C25 C26 C21 120.97(14) . . ?
O7 C27 C32 123.59(16) . . ?
O7 C27 C28 114.24(17) . . ?
C32 C27 C28 121.65(16) . . ?
C29 C28 C27 119.14(18) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.08(18) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.62(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.42(18) . . ?
C30 C31 C33 120.04(16) . . ?
C32 C31 C33 120.46(14) . . ?
C27 C32 C31 118.97(15) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
O8 C33 O9 125.17(17) . . ?
O8 C33 C31 118.70(15) . . ?
O9 C33 C31 116.13(14) . . ?
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
C38 C38 0.416(5) 2_655 ?
C38 C36 1.3900 . ?
C38 N3 1.3900 . ?
C38 C36 1.609(4) 2_655 ?
C38 N3 1.657(4) 2_655 ?
C36 C37 1.3900 . ?
C36 C39 1.409(3) . ?
C36 C36 1.601(6) 2_655 ?
C36 C38 1.609(3) 2_655 ?
C37 C34 1.3900 . ?
C37 H37 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 N3 1.3900 . ?
C35 H35 0.9500 . ?
N3 C38 1.657(3) 2_655 ?
N3 Mn2 2.2360(16) . ?
C39 C36 1.409(3) 2_655 ?
C39 H39B 1.1367 . ?
C35A N3A 1.3900 . ?
C35A C38A 1.3900 . ?
N3A C34A 1.3900 . ?
N3A Mn2 2.4081(18) . ?
C34A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.422(4) . ?
C39A H39A 1.0795 . ?
Mn1 O2 2.1233(14) . ?
Mn1 O8 2.1530(13) 1_545 ?
Mn1 O6 2.1939(11) 3_655 ?
Mn1 N2 2.2531(12) . ?
Mn1 N1 2.2905(15) . ?
Mn1 O1 2.3123(11) . ?
O1 Mn2 2.2147(11) 1_545 ?
O1 H1A 0.8391 . ?
O1 H1B 0.9658 . ?
Mn2 O9 2.0935(16) . ?
Mn2 O9 2.0935(16) 2_655 ?
Mn2 O1 2.2148(11) 1_565 ?
Mn2 O1 2.2148(11) 2_665 ?
Mn2 N3 2.236(3) 2_655 ?
Mn2 N3A 2.408(3) 2_655 ?
O2 C13 1.2649(17) . ?
O3 C13 1.2597(18) . ?
O4 C20 1.3881(17) . ?
O4 C18 1.3955(19) . ?
O5 C24 1.2600(17) . ?
O6 C24 1.2586(17) . ?
O6 Mn1 2.1940(11) 3_655 ?
O7 C26 1.3684(19) . ?
O7 C27 1.381(2) . ?
O8 C33 1.2494(18) . ?
O8 Mn1 2.1530(13) 1_565 ?
O9 C33 1.262(2) . ?
N1 C1 1.324(2) . ?
N1 C5 1.3602(18) . ?
N2 C12 1.322(2) . ?
N2 C6 1.3556(18) . ?
C1 C3 1.399(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(3) . ?
C2 C4 1.405(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.404(2) . ?
C4 C9 1.436(2) . ?
C5 C6 1.436(2) . ?
C6 C7 1.4091(18) . ?
C7 C10 1.402(2) . ?
C7 C8 1.430(2) . ?
C8 C9 1.348(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.375(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.504(2) . ?
C14 C15 1.389(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(2) . ?
C20 C22 1.385(2) . ?
C21 C26 1.394(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3917(19) . ?
C22 H22 0.9500 . ?
C23 C25 1.3953(19) . ?
C23 C24 1.5104(19) . ?
C25 C26 1.3870(19) . ?
C25 H25 0.9500 . ?
C27 C32 1.384(3) . ?
C27 C28 1.385(2) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C33 1.503(3) . ?
C32 H32 0.9500 . ?
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
C38 C38 C36 C37 -165.9(10) 2_655 . . . ?
N3 C38 C36 C37 0.0 . . . . ?
C36 C38 C36 C37 -176.7(4) 2_655 . . . ?
N3 C38 C36 C37 -170.4(10) 2_655 . . . ?
C38 C38 C36 C39 12.3(9) 2_655 . . . ?
N3 C38 C36 C39 178.2(2) . . . . ?
C36 C38 C36 C39 1.5(2) 2_655 . . . ?
N3 C38 C36 C39 7.8(9) 2_655 . . . ?
C38 C38 C36 C36 10.8(7) 2_655 . . 2_655 ?
N3 C38 C36 C36 176.7(4) . . . 2_655 ?
N3 C38 C36 C36 6.3(8) 2_655 . . 2_655 ?
N3 C38 C36 C38 165.9(10) . . . 2_655 ?
C36 C38 C36 C38 -10.8(7) 2_655 . . 2_655 ?
N3 C38 C36 C38 -4.5(4) 2_655 . . 2_655 ?
C38 C36 C37 C34 0.0 . . . . ?
C39 C36 C37 C34 -178.2(2) . . . . ?
C38 C36 C37 C34 -4.5(3) 2_655 . . . ?
C36 C37 C34 C35 0.0 . . . . ?
C37 C34 C35 N3 0.0 . . . . ?
C34 C35 N3 C38 0.0 . . . . ?
C34 C35 N3 C38 4.3(3) . . . 2_655 ?
C34 C35 N3 Mn2 178.33(17) . . . . ?
C38 C38 N3 C35 164.6(11) 2_655 . . . ?
C36 C38 N3 C35 0.0 . . . . ?
N3 C38 N3 C35 176.5(4) 2_655 . . . ?
C36 C38 N3 C38 -164.6(11) . . . 2_655 ?
N3 C38 N3 C38 11.9(8) 2_655 . . 2_655 ?
C38 C38 N3 Mn2 -13.8(10) 2_655 . . . ?
C36 C38 N3 Mn2 -178.36(17) . . . . ?
N3 C38 N3 Mn2 -1.8(2) 2_655 . . . ?
C38 C36 C39 C36 -1.7(2) . . . 2_655 ?
C37 C36 C39 C36 176.5(4) . . . 2_655 ?
C38 C36 C39 C36 1.31(7) 2_655 . . 2_655 ?
C38A C35A N3A C34A 0.0 . . . . ?
C38A C35A N3A Mn2 179.48(13) . . . . ?
C35A N3A C34A C36A 0.0 . . . . ?
Mn2 N3A C34A C36A -179.40(15) . . . . ?
N3A C34A C36A C37A 0.0 . . . . ?
C34A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C35A 0.0 . . . . ?
C36A C37A C38A C39A 179.0(3) . . . . ?
N3A C35A C38A C37A 0.0 . . . . ?
N3A C35A C38A C39A -179.0(3) . . . . ?
C5 N1 C1 C3 -0.3(3) . . . . ?
Mn1 N1 C1 C3 -177.20(15) . . . . ?
C4 C2 C3 C1 1.3(3) . . . . ?
N1 C1 C3 C2 -1.6(3) . . . . ?
C3 C2 C4 C5 0.7(3) . . . . ?
C3 C2 C4 C9 -179.02(19) . . . . ?
C1 N1 C5 C4 2.6(2) . . . . ?
Mn1 N1 C5 C4 179.79(11) . . . . ?
C1 N1 C5 C6 -176.28(14) . . . . ?
Mn1 N1 C5 C6 0.96(16) . . . . ?
C2 C4 C5 N1 -2.7(2) . . . . ?
C9 C4 C5 N1 176.99(15) . . . . ?
C2 C4 C5 C6 176.08(15) . . . . ?
C9 C4 C5 C6 -4.2(2) . . . . ?
C12 N2 C6 C7 0.38(19) . . . . ?
Mn1 N2 C6 C7 173.58(10) . . . . ?
C12 N2 C6 C5 178.88(12) . . . . ?
Mn1 N2 C6 C5 -7.93(15) . . . . ?
N1 C5 C6 N2 4.64(19) . . . . ?
C4 C5 C6 N2 -174.23(13) . . . . ?
N1 C5 C6 C7 -176.81(13) . . . . ?
C4 C5 C6 C7 4.3(2) . . . . ?
N2 C6 C7 C10 -1.8(2) . . . . ?
C5 C6 C7 C10 179.71(13) . . . . ?
N2 C6 C7 C8 177.32(13) . . . . ?
C5 C6 C7 C8 -1.2(2) . . . . ?
C10 C7 C8 C9 176.89(16) . . . . ?
C6 C7 C8 C9 -2.2(2) . . . . ?
C7 C8 C9 C4 2.4(3) . . . . ?
C5 C4 C9 C8 0.9(2) . . . . ?
C2 C4 C9 C8 -179.41(17) . . . . ?
C6 C7 C10 C11 1.9(2) . . . . ?
C8 C7 C10 C11 -177.24(15) . . . . ?
C7 C10 C11 C12 -0.6(2) . . . . ?
C6 N2 C12 C11 1.0(2) . . . . ?
Mn1 N2 C12 C11 -171.48(11) . . . . ?
C10 C11 C12 N2 -0.9(2) . . . . ?
Mn1 O2 C13 O3 15.9(2) . . . . ?
Mn1 O2 C13 C14 -163.11(9) . . . . ?
O3 C13 C14 C15 176.11(13) . . . . ?
O2 C13 C14 C15 -4.85(19) . . . . ?
O3 C13 C14 C19 -6.27(19) . . . . ?
O2 C13 C14 C19 172.77(13) . . . . ?
C19 C14 C15 C16 0.1(2) . . . . ?
C13 C14 C15 C16 177.72(13) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C16 C17 C18 O4 -174.71(14) . . . . ?
C20 O4 C18 C17 -145.39(15) . . . . ?
C20 O4 C18 C19 39.7(2) . . . . ?
C17 C18 C19 C14 -0.9(2) . . . . ?
O4 C18 C19 C14 173.76(13) . . . . ?
C15 C14 C19 C18 0.7(2) . . . . ?
C13 C14 C19 C18 -176.92(12) . . . . ?
C18 O4 C20 C21 -123.41(17) . . . . ?
C18 O4 C20 C22 62.7(2) . . . . ?
C22 C20 C21 C26 -0.5(2) . . . . ?
O4 C20 C21 C26 -174.30(14) . . . . ?
C21 C20 C22 C23 1.7(2) . . . . ?
O4 C20 C22 C23 175.33(13) . . . . ?
C20 C22 C23 C25 -0.5(2) . . . . ?
C20 C22 C23 C24 178.02(14) . . . . ?
Mn1 O6 C24 O5 -9.3(2) 3_655 . . . ?
Mn1 O6 C24 C23 168.56(9) 3_655 . . . ?
C22 C23 C24 O6 -155.38(14) . . . . ?
C25 C23 C24 O6 23.1(2) . . . . ?
C22 C23 C24 O5 22.7(2) . . . . ?
C25 C23 C24 O5 -158.77(14) . . . . ?
C22 C23 C25 C26 -1.8(2) . . . . ?
C24 C23 C25 C26 179.77(14) . . . . ?
C27 O7 C26 C25 -19.8(3) . . . . ?
C27 O7 C26 C21 164.57(18) . . . . ?
C23 C25 C26 O7 -172.31(16) . . . . ?
C23 C25 C26 C21 3.0(2) . . . . ?
C20 C21 C26 O7 173.96(16) . . . . ?
C20 C21 C26 C25 -1.9(2) . . . . ?
C26 O7 C27 C32 -49.4(3) . . . . ?
C26 O7 C27 C28 138.81(19) . . . . ?
O7 C27 C28 C29 170.02(19) . . . . ?
C32 C27 C28 C29 -2.0(3) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C29 C30 C31 2.3(4) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C33 -177.0(2) . . . . ?
O7 C27 C32 C31 -167.28(15) . . . . ?
C28 C27 C32 C31 3.9(2) . . . . ?
C30 C31 C32 C27 -2.7(3) . . . . ?
C33 C31 C32 C27 173.90(15) . . . . ?
Mn1 O8 C33 O9 -68.0(2) 1_565 . . . ?
Mn1 O8 C33 C31 113.01(17) 1_565 . . . ?
Mn2 O9 C33 O8 17.4(3) . . . . ?
Mn2 O9 C33 C31 -163.67(12) . . . . ?
C30 C31 C33 O8 -175.05(19) . . . . ?
C32 C31 C33 O8 8.3(2) . . . . ?
C30 C31 C33 O9 5.9(3) . . . . ?
C32 C31 C33 O9 -170.71(15) . . . . ?
