#------------------------------------------------------------------------------
#$Date: 2021-12-13 11:36:07 +0200 (Mon, 13 Dec 2021) $
#$Revision: 271356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/56/1565683.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_1565683
loop_
_publ_author_name
'Yuan, Fei'
'Yu, Hong-Shuai'
'Yuan, Chun-Mei'
'Zhou, Chun-Sheng'
'Li, Fei'
'Lu, Yu-Jiao'
'Ling, Xin-Yu'
'Wang, Jun'
'Singh, Amita'
'Kumar, Abhinav'
_publ_section_title
;
 Structures and photocatalytic properties of two Mn(II)-based coordination
 polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119189
_journal_paper_doi               10.1016/j.ica.2019.119189
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C60 H56 Mn2 N8 O8'
_chemical_formula_sum            'C60 H56 Mn2 N8 O8'
_chemical_formula_weight         1127.00
_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   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                112.117(4)
_cell_angle_beta                 97.937(3)
_cell_angle_gamma                103.094(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5607(4)
_cell_length_b                   17.4051(6)
_cell_length_c                   18.0161(7)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      73.0820
_cell_measurement_theta_min      4.7300
_cell_volume                     2621.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -108.00 -15.00   1.00    3.18    --  -39.95 -57.00 150.00   93
  2  ω    -91.00 -53.00   1.00    3.18    --  -39.95 125.00   0.00   38
  3  ω    -64.00  33.00   1.00    3.18    --  -39.95  57.00 -60.00   97
  4  ω    -64.00  34.00   1.00    3.18    --  -39.95  38.00  90.00   98
  5  ω     32.00 117.00   1.00   12.71    --  105.48-125.00  90.00   85
  6  ω     77.00 163.00   1.00   12.71    --  105.48  61.00-150.00   86
  7  ω     41.00  70.00   1.00   12.71    --  105.48-125.00-150.00   29
  8  ω     80.00 118.00   1.00   12.71    --  105.48  30.00 -90.00   38
  9  ω     36.00 138.00   1.00   12.71    --  105.48 -77.00  90.00  102
 10  ω     93.00 118.00   1.00   12.71    --  105.48-125.00-150.00   25
 11  ω     26.00 151.00   1.00   12.71    --  105.48 -15.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249280000
_diffrn_orient_matrix_UB_12      0.0891759000
_diffrn_orient_matrix_UB_13      0.0419547000
_diffrn_orient_matrix_UB_21      0.1382429000
_diffrn_orient_matrix_UB_22      0.0285751000
_diffrn_orient_matrix_UB_23      0.0704953000
_diffrn_orient_matrix_UB_31      0.0969047000
_diffrn_orient_matrix_UB_32      0.0357105000
_diffrn_orient_matrix_UB_33      -0.0482748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14900
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.735
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9187
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0495
_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)+(0.0659P)²+0.9115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7025
_reflns_number_total             9187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119189.cif
_cod_data_source_block           2
_cod_original_cell_volume        2620.94(19)
_cod_database_code               1565683
_chemical_oxdiff_usercomment     C4A-C4-MGCL2
_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.
;
_shelx_estimated_absorpt_t_max   0.617
_shelx_estimated_absorpt_t_min   0.501
_reflns_odcompleteness_completeness 86.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C23(H23), C25(H25), C26(H26), C27(H27), C35(H35),
  C36(H36), C37(H37), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
 C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C55(H55), C56(H56), C57(H57)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.707
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
Mn01 Mn 0.40635(5) 1.00238(3) 0.61723(3) 0.03394(13) Uani 1 1 d . . . . .
Mn02 Mn 0.55737(5) 0.00339(3) 0.88215(3) 0.03350(13) Uani 1 1 d . . . . .
O1 O 0.6098(2) 1.06951(13) 0.60252(14) 0.0464(5) Uani 1 1 d . . . . .
O2 O 0.6793(3) 1.10311(15) 0.50313(14) 0.0543(6) Uani 1 1 d . . . . .
O3 O 0.4816(4) 0.91124(18) 0.6475(2) 0.0846(10) Uani 1 1 d . U . . .
O4 O 0.5051(4) 0.89708(16) 0.76341(16) 0.0704(8) Uani 1 1 d . U . . .
O5 O 0.4585(3) 0.10567(14) 0.73839(14) 0.0510(6) Uani 1 1 d . . . . .
O6 O 0.4575(3) 0.09041(15) 0.85449(15) 0.0562(6) Uani 1 1 d . . . . .
O7 O 0.3607(3) -0.06888(13) 0.89741(15) 0.0485(6) Uani 1 1 d . . . . .
O8 O 0.3541(3) -0.11179(14) 0.99869(14) 0.0493(6) Uani 1 1 d . . . . .
N1 N 0.1712(3) 0.96712(17) 0.63849(18) 0.0469(7) Uani 1 1 d . . . . .
N2 N 0.2695(3) 1.08074(16) 0.57716(16) 0.0397(6) Uani 1 1 d . . . . .
N3 N 0.9032(3) 1.44105(17) 0.92191(16) 0.0428(6) Uani 1 1 d . . . . .
N4 N 0.5543(3) 0.54876(17) 0.7026(2) 0.0507(7) Uani 1 1 d . . . . .
N5 N 0.4133(3) 0.45489(16) 0.78726(18) 0.0443(6) Uani 1 1 d . . . . .
N6 N 0.7864(3) 0.0517(2) 0.8593(2) 0.0574(8) Uani 1 1 d . . . . .
N7 N 0.7185(3) -0.06884(17) 0.91879(17) 0.0434(6) Uani 1 1 d . . . . .
N8 N 0.0025(3) -0.42953(17) 0.57567(16) 0.0448(6) Uani 1 1 d . . . . .
C1 C 0.1241(5) 0.9058(3) 0.6651(3) 0.0623(10) Uani 1 1 d . . . . .
H1 H 0.1884 0.8762 0.6758 0.075 Uiso 1 1 calc R . . . .
C2 C -0.0168(5) 0.8849(3) 0.6772(3) 0.0736(13) Uani 1 1 d . . . . .
H2 H -0.0469 0.8418 0.6952 0.088 Uiso 1 1 calc R . . . .
C3 C -0.1110(5) 0.9287(3) 0.6621(3) 0.0703(12) Uani 1 1 d . . . . .
H3 H -0.2062 0.9155 0.6698 0.084 Uiso 1 1 calc R . . . .
C4 C -0.0643(4) 0.9926(2) 0.6354(2) 0.0585(9) Uani 1 1 d . . . . .
H4 H -0.1270 1.0233 0.6252 0.070 Uiso 1 1 calc R . . . .
C5 C 0.0781(4) 1.0100(2) 0.6241(2) 0.0429(7) Uani 1 1 d . . . . .
C6 C 0.1375(4) 1.0776(2) 0.5949(2) 0.0420(7) Uani 1 1 d . . . . .
C7 C 0.0620(4) 1.1339(2) 0.5869(3) 0.0588(10) Uani 1 1 d . . . . .
H7 H -0.0290 1.1311 0.6003 0.071 Uiso 1 1 calc R . . . .
C8 C 0.1220(5) 1.1943(3) 0.5590(3) 0.0642(11) Uani 1 1 d . . . . .
H8 H 0.0722 1.2327 0.5534 0.077 Uiso 1 1 calc R . . . .
C9 C 0.2546(4) 1.1971(2) 0.5396(3) 0.0565(9) Uani 1 1 d . . . . .
H9 H 0.2974 1.2374 0.5207 0.068 Uiso 1 1 calc R . . . .
C10 C 0.3247(4) 1.1389(2) 0.5487(2) 0.0498(8) Uani 1 1 d . . . . .
H10 H 0.4147 1.1402 0.5343 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6715(3) 1.12158(18) 0.57563(18) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.7478(3) 1.21541(18) 0.63715(18) 0.0351(6) Uani 1 1 d . . . . .
C13 C 0.8256(3) 1.2739(2) 0.6114(2) 0.0409(7) Uani 1 1 d . . . . .
H13 H 0.8290 1.2560 0.5563 0.049 Uiso 1 1 calc R . . . .
C14 C 0.8981(4) 1.3589(2) 0.6674(2) 0.0459(8) Uani 1 1 d . . . . .
H14 H 0.9515 1.3980 0.6502 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8914(4) 1.38581(19) 0.7488(2) 0.0429(7) Uani 1 1 d . . . . .
H15 H 0.9416 1.4430 0.7862 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8111(3) 1.32903(19) 0.77618(19) 0.0392(7) Uani 1 1 d . . . . .
C17 C 0.7399(3) 1.24351(19) 0.71923(19) 0.0387(7) Uani 1 1 d . . . . .
H17 H 0.6860 1.2044 0.7363 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7907(4) 1.3596(2) 0.8632(2) 0.0493(8) Uani 1 1 d . . . . .
H18A H 0.6935 1.3676 0.8624 0.059 Uiso 1 1 calc R . . . .
H18B H 0.7939 1.3146 0.8822 0.059 Uiso 1 1 calc R . . . .
C19 C 1.0356(4) 1.4247(2) 0.9539(2) 0.0498(8) Uani 1 1 d . . . . .
H19A H 1.0733 1.3929 0.9083 0.060 Uiso 1 1 calc R . . . .
H19B H 1.0116 1.3894 0.9838 0.060 Uiso 1 1 calc R . . . .
C20 C 0.8473(4) 1.4903(2) 0.9891(2) 0.0532(9) Uani 1 1 d . . . . .
H20A H 0.8189 1.4566 1.0199 0.064 Uiso 1 1 calc R . . . .
H20B H 0.7601 1.5020 0.9670 0.064 Uiso 1 1 calc R . . . .
C21 C 0.4996(3) 0.87143(18) 0.68999(19) 0.0356(6) Uani 1 1 d . . . . .
C22 C 0.5154(3) 0.78224(17) 0.64586(18) 0.0337(6) Uani 1 1 d . . . . .
C23 C 0.5782(3) 0.74380(19) 0.6907(2) 0.0395(7) Uani 1 1 d . . . . .
H23 H 0.6070 0.7724 0.7481 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5989(4) 0.6632(2) 0.6511(2) 0.0475(8) Uani 1 1 d . . . . .
C25 C 0.5542(4) 0.6214(2) 0.5659(3) 0.0585(10) Uani 1 1 d . . . . .
H25 H 0.5685 0.5677 0.5385 0.070 Uiso 1 1 calc R . . . .
C26 C 0.4888(5) 0.6582(2) 0.5211(2) 0.0611(10) Uani 1 1 d . . . . .
H26 H 0.4567 0.6286 0.4638 0.073 Uiso 1 1 calc R . . . .
C27 C 0.4704(4) 0.7393(2) 0.5606(2) 0.0446(7) Uani 1 1 d . . . . .
H27 H 0.4281 0.7647 0.5300 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6656(4) 0.6195(3) 0.6985(3) 0.0647(11) Uani 1 1 d . . . . .
H28A H 0.7382 0.5964 0.6723 0.078 Uiso 1 1 calc R . . . .
H28B H 0.7168 0.6625 0.7543 0.078 Uiso 1 1 calc R . . . .
C29 C 0.6250(4) 0.4978(2) 0.7338(3) 0.0619(11) Uani 1 1 d . . . . .
H29A H 0.6862 0.5345 0.7894 0.074 Uiso 1 1 calc R . . . .
H29B H 0.6885 0.4754 0.6991 0.074 Uiso 1 1 calc R . . . .
C30 C 0.5092(4) 0.4226(2) 0.7347(3) 0.0545(9) Uani 1 1 d . . . . .
H30A H 0.4499 0.3849 0.6788 0.065 Uiso 1 1 calc R . . . .
H30B H 0.5578 0.3887 0.7551 0.065 Uiso 1 1 calc R . . . .
C31 C 0.3435(4) 0.5064(2) 0.7556(3) 0.0529(9) Uani 1 1 d . . . . .
H31A H 0.2797 0.5289 0.7901 0.063 Uiso 1 1 calc R . . . .
H31B H 0.2825 0.4697 0.7000 0.063 Uiso 1 1 calc R . . . .
C32 C 0.4585(4) 0.5811(2) 0.7547(2) 0.0514(9) Uani 1 1 d . . . . .
H32A H 0.4098 0.6148 0.7340 0.062 Uiso 1 1 calc R . . . .
H32B H 0.5174 0.6190 0.8106 0.062 Uiso 1 1 calc R . . . .
C33 C 0.3018(4) 0.3824(2) 0.7881(2) 0.0511(8) Uani 1 1 d . . . . .
H33A H 0.2581 0.3386 0.7319 0.061 Uiso 1 1 calc R . . . .
H33B H 0.2237 0.4032 0.8099 0.061 Uiso 1 1 calc R . . . .
C34 C 0.3651(3) 0.34130(18) 0.8394(2) 0.0385(7) Uani 1 1 d . . . . .
C35 C 0.4077(4) 0.38568(19) 0.9248(2) 0.0445(8) Uani 1 1 d . . . . .
H35 H 0.3973 0.4409 0.9497 0.053 Uiso 1 1 calc R . . . .
C36 C 0.4653(4) 0.3498(2) 0.9739(2) 0.0462(8) Uani 1 1 d . . . . .
H36 H 0.4949 0.3811 1.0310 0.055 Uiso 1 1 calc R . . . .
C37 C 0.4787(3) 0.26659(18) 0.93725(18) 0.0372(6) Uani 1 1 d . . . . .
H37 H 0.5154 0.2415 0.9699 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4373(3) 0.22148(17) 0.85232(17) 0.0306(6) Uani 1 1 d . . . . .
C39 C 0.3822(3) 0.25909(18) 0.80376(19) 0.0353(6) Uani 1 1 d . . . . .
H39 H 0.3563 0.2287 0.7465 0.042 Uiso 1 1 calc R . . . .
C40 C 0.4517(3) 0.13100(17) 0.81114(18) 0.0316(6) Uani 1 1 d . . . . .
C41 C 0.8211(5) 0.1181(3) 0.8380(3) 0.0769(14) Uani 1 1 d . . . . .
H41 H 0.7472 0.1417 0.8266 0.092 Uiso 1 1 calc R . . . .
C42 C 0.9606(5) 0.1528(3) 0.8321(3) 0.0813(14) Uani 1 1 d . . . . .
H42 H 0.9811 0.1993 0.8175 0.098 Uiso 1 1 calc R . . . .
C43 C 1.0688(5) 0.1178(3) 0.8483(3) 0.0797(14) Uani 1 1 d . . . . .
H43 H 1.1647 0.1407 0.8455 0.096 Uiso 1 1 calc R . . . .
C44 C 1.0349(4) 0.0479(3) 0.8690(3) 0.0654(11) Uani 1 1 d . . . . .
H44 H 1.1069 0.0226 0.8792 0.078 Uiso 1 1 calc R . . . .
C45 C 0.8921(4) 0.0165(2) 0.8740(2) 0.0482(8) Uani 1 1 d . . . . .
C46 C 0.8471(4) -0.0573(2) 0.8971(2) 0.0454(7) Uani 1 1 d . . . . .
C47 C 0.9330(4) -0.1117(3) 0.8960(3) 0.0628(10) Uani 1 1 d . . . . .
H47 H 1.0222 -0.1028 0.8807 0.075 Uiso 1 1 calc R . . . .
C48 C 0.8847(5) -0.1795(3) 0.9180(3) 0.0696(11) Uani 1 1 d . . . . .
H48 H 0.9400 -0.2174 0.9165 0.083 Uiso 1 1 calc R . . . .
C49 C 0.7548(4) -0.1899(3) 0.9417(3) 0.0603(10) Uani 1 1 d . . . . .
H49 H 0.7206 -0.2345 0.9574 0.072 Uiso 1 1 calc R . . . .
C50 C 0.6754(4) -0.1329(2) 0.9422(2) 0.0497(8) Uani 1 1 d . . . . .
H50 H 0.5880 -0.1393 0.9595 0.060 Uiso 1 1 calc R . . . .
C51 C 0.3221(3) -0.12448(18) 0.9248(2) 0.0374(7) Uani 1 1 d . . . . .
C52 C 0.2284(3) -0.21566(17) 0.86375(18) 0.0348(6) Uani 1 1 d . . . . .
C53 C 0.1910(4) -0.23740(19) 0.77967(19) 0.0408(7) Uani 1 1 d . . . . .
H53 H 0.2279 -0.1961 0.7606 0.049 Uiso 1 1 calc R . . . .
C54 C 0.0997(4) -0.31942(18) 0.7233(2) 0.0422(7) Uani 1 1 d . . . . .
C55 C 0.0498(4) -0.38071(18) 0.7533(2) 0.0424(7) Uani 1 1 d . . . . .
H55 H -0.0106 -0.4362 0.7166 0.051 Uiso 1 1 calc R . . . .
C56 C 0.0883(4) -0.36076(18) 0.8365(2) 0.0417(7) Uani 1 1 d . . . . .
H56 H 0.0543 -0.4028 0.8553 0.050 Uiso 1 1 calc R . . . .
C57 C 0.1775(3) -0.27814(19) 0.89215(19) 0.0391(7) Uani 1 1 d . . . . .
H57 H 0.2033 -0.2646 0.9483 0.047 Uiso 1 1 calc R . . . .
C58 C 0.0484(5) -0.3380(2) 0.6330(2) 0.0561(9) Uani 1 1 d . . . . .
H58A H -0.0340 -0.3152 0.6269 0.067 Uiso 1 1 calc R . . . .
H58B H 0.1285 -0.3067 0.6176 0.067 Uiso 1 1 calc R . . . .
C59 C -0.0814(5) -0.4434(2) 0.4957(2) 0.0555(9) Uani 1 1 d . . . . .
H59A H -0.0208 -0.4093 0.4733 0.067 Uiso 1 1 calc R . . . .
H59B H -0.1680 -0.4239 0.5024 0.067 Uiso 1 1 calc R . . . .
C60 C 0.1296(4) -0.4615(2) 0.5638(2) 0.0537(9) Uani 1 1 d . . . . .
H60A H 0.1855 -0.4538 0.6166 0.064 Uiso 1 1 calc R . . . .
H60B H 0.1939 -0.4278 0.5425 0.064 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O1 Mn01 O2 100.27(9) . 2_676
O1 Mn01 O5 87.25(9) . 1_565
O1 Mn01 N1 163.29(9) . .
O1 Mn01 N2 94.80(9) . .
O2 Mn01 O5 171.50(10) 2_676 1_565
O2 Mn01 N1 87.42(10) 2_676 .
O2 Mn01 N2 90.19(10) 2_676 .
O3 Mn01 O1 97.82(13) . .
O3 Mn01 O2 83.55(12) . 2_676
O3 Mn01 O5 99.43(11) . 1_565
O3 Mn01 N1 97.77(13) . .
O3 Mn01 N2 166.72(13) . .
O5 Mn01 N1 84.30(10) 1_565 .
O5 Mn01 N2 85.22(9) 1_565 .
N1 Mn01 N2 70.17(10) . .
O4 Mn02 O8 170.93(12) 1_545 2_657
O4 Mn02 N6 87.07(12) 1_545 .
O4 Mn02 N7 83.23(11) 1_545 .
O6 Mn02 O4 101.81(11) . 1_545
O6 Mn02 O8 82.86(10) . 2_657
O6 Mn02 N6 98.09(11) . .
O6 Mn02 N7 167.13(10) . .
O7 Mn02 O4 85.07(11) . 1_545
O7 Mn02 O6 94.56(10) . .
O7 Mn02 O8 102.42(9) . 2_657
O7 Mn02 N6 166.24(10) . .
O7 Mn02 N7 97.69(9) . .
O8 Mn02 N6 84.56(11) 2_657 .
O8 Mn02 N7 90.63(10) 2_657 .
N6 Mn02 N7 70.14(10) . .
C11 O1 Mn01 146.6(2) . .
C11 O2 Mn01 140.4(2) . 2_676
C21 O3 Mn01 154.5(3) . .
C21 O4 Mn02 148.9(2) . 1_565
C40 O5 Mn01 149.7(2) . 1_545
C40 O6 Mn02 144.7(2) . .
C51 O7 Mn02 138.9(2) . .
C51 O8 Mn02 138.1(2) . 2_657
C1 N1 Mn01 122.8(3) . .
C1 N1 C5 118.4(3) . .
C5 N1 Mn01 118.8(2) . .
C6 N2 Mn01 118.3(2) . .
C6 N2 C10 117.8(3) . .
C10 N2 Mn01 123.1(2) . .
C19 N3 C18 111.1(3) . .
C20 N3 C18 112.1(3) . .
C20 N3 C19 110.3(3) . .
C29 N4 C28 110.7(3) . .
C29 N4 C32 108.9(3) . .
C32 N4 C28 112.0(3) . .
C30 N5 C31 108.2(3) . .
C30 N5 C33 110.4(3) . .
C31 N5 C33 110.9(3) . .
C41 N6 Mn02 122.3(3) . .
C41 N6 C45 118.4(3) . .
C45 N6 Mn02 119.0(2) . .
C46 N7 Mn02 116.3(2) . .
C50 N7 Mn02 123.4(2) . .
C50 N7 C46 118.6(3) . .
C58 N8 C60 111.4(3) . .
C59 N8 C58 110.8(3) . .
C59 N8 C60 108.5(3) . .
N1 C1 H1 118.9 . .
N1 C1 C2 122.3(4) . .
C2 C1 H1 118.9 . .
C1 C2 H2 120.5 . .
C3 C2 C1 118.9(4) . .
C3 C2 H2 120.5 . .
C2 C3 H3 120.1 . .
C2 C3 C4 119.7(4) . .
C4 C3 H3 120.1 . .
C3 C4 H4 120.8 . .
C3 C4 C5 118.5(4) . .
C5 C4 H4 120.8 . .
N1 C5 C4 122.1(3) . .
N1 C5 C6 115.7(3) . .
C4 C5 C6 122.1(3) . .
N2 C6 C5 116.0(3) . .
N2 C6 C7 121.7(3) . .
C7 C6 C5 122.3(3) . .
C6 C7 H7 120.2 . .
C8 C7 C6 119.6(3) . .
C8 C7 H7 120.2 . .
C7 C8 H8 120.4 . .
C9 C8 C7 119.2(4) . .
C9 C8 H8 120.4 . .
C8 C9 H9 120.7 . .
C8 C9 C10 118.6(4) . .
C10 C9 H9 120.7 . .
N2 C10 C9 123.2(3) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
O1 C11 C12 117.7(3) . .
O2 C11 O1 125.9(3) . .
O2 C11 C12 116.4(3) . .
C13 C12 C11 119.7(3) . .
C13 C12 C17 119.5(3) . .
C17 C12 C11 120.7(3) . .
C12 C13 H13 120.0 . .
C14 C13 C12 120.1(3) . .
C14 C13 H13 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C14 C15 H15 119.4 . .
C14 C15 C16 121.3(3) . .
C16 C15 H15 119.4 . .
C15 C16 C18 121.9(3) . .
C17 C16 C15 118.0(3) . .
C17 C16 C18 119.9(3) . .
C12 C17 H17 119.5 . .
C16 C17 C12 121.1(3) . .
C16 C17 H17 119.5 . .
N3 C18 C16 113.5(3) . .
N3 C18 H18A 108.9 . .
N3 C18 H18B 108.9 . .
C16 C18 H18A 108.9 . .
C16 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
N3 C19 H19A 109.6 . .
N3 C19 H19B 109.6 . .
N3 C19 C20 110.2(3) . 2_787
H19A C19 H19B 108.1 . .
C20 C19 H19A 109.6 2_787 .
C20 C19 H19B 109.6 2_787 .
N3 C20 C19 110.3(3) . 2_787
N3 C20 H20A 109.6 . .
N3 C20 H20B 109.6 . .
C19 C20 H20A 109.6 2_787 .
C19 C20 H20B 109.6 2_787 .
H20A C20 H20B 108.1 . .
O3 C21 C22 116.3(3) . .
O4 C21 O3 126.2(3) . .
O4 C21 C22 117.6(3) . .
C23 C22 C21 119.9(3) . .
C27 C22 C21 120.4(3) . .
C27 C22 C23 119.7(3) . .
C22 C23 H23 119.6 . .
C22 C23 C24 120.9(3) . .
C24 C23 H23 119.6 . .
C23 C24 C28 121.9(4) . .
C25 C24 C23 118.7(3) . .
C25 C24 C28 119.3(3) . .
C24 C25 H25 119.6 . .
C26 C25 C24 120.7(3) . .
C26 C25 H25 119.6 . .
C25 C26 H26 119.8 . .
C25 C26 C27 120.4(3) . .
C27 C26 H26 119.8 . .
C22 C27 C26 119.5(3) . .
C22 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
N4 C28 C24 112.6(3) . .
N4 C28 H28A 109.1 . .
N4 C28 H28B 109.1 . .
C24 C28 H28A 109.1 . .
C24 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
N4 C29 H29A 109.6 . .
N4 C29 H29B 109.6 . .
N4 C29 C30 110.4(3) . .
H29A C29 H29B 108.1 . .
C30 C29 H29A 109.6 . .
C30 C29 H29B 109.6 . .
N5 C30 C29 110.5(3) . .
N5 C30 H30A 109.6 . .
N5 C30 H30B 109.6 . .
C29 C30 H30A 109.6 . .
C29 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
N5 C31 H31A 109.5 . .
N5 C31 H31B 109.5 . .
N5 C31 C32 110.9(3) . .
H31A C31 H31B 108.0 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
N4 C32 C31 110.4(3) . .
N4 C32 H32A 109.6 . .
N4 C32 H32B 109.6 . .
C31 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
N5 C33 H33A 109.1 . .
N5 C33 H33B 109.1 . .
N5 C33 C34 112.7(3) . .
H33A C33 H33B 107.8 . .
C34 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C35 C34 C33 119.9(3) . .
C35 C34 C39 118.1(3) . .
C39 C34 C33 122.0(3) . .
C34 C35 H35 119.2 . .
C36 C35 C34 121.5(3) . .
C36 C35 H35 119.2 . .
C35 C36 H36 120.2 . .
C35 C36 C37 119.7(3) . .
C37 C36 H36 120.2 . .
C36 C37 H37 120.2 . .
C38 C37 C36 119.7(3) . .
C38 C37 H37 120.2 . .
C37 C38 C39 120.0(3) . .
C37 C38 C40 120.6(3) . .
C39 C38 C40 119.5(3) . .
C34 C39 C38 121.0(3) . .
C34 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
O5 C40 O6 126.5(3) . .
O5 C40 C38 116.9(3) . .
O6 C40 C38 116.6(3) . .
N6 C41 H41 118.5 . .
N6 C41 C42 123.0(4) . .
C42 C41 H41 118.5 . .
C41 C42 H42 120.8 . .
C43 C42 C41 118.5(4) . .
C43 C42 H42 120.8 . .
C42 C43 H43 120.2 . .
C42 C43 C44 119.6(4) . .
C44 C43 H43 120.2 . .
C43 C44 H44 120.7 . .
C45 C44 C43 118.7(4) . .
C45 C44 H44 120.7 . .
N6 C45 C44 121.8(4) . .
N6 C45 C46 116.1(3) . .
C44 C45 C46 122.1(4) . .
N7 C46 C45 116.5(3) . .
N7 C46 C47 121.5(3) . .
C47 C46 C45 122.0(3) . .
C46 C47 H47 120.4 . .
C46 C47 C48 119.3(4) . .
C48 C47 H47 120.4 . .
C47 C48 H48 120.5 . .
C49 C48 C47 119.1(4) . .
C49 C48 H48 120.4 . .
C48 C49 H49 120.7 . .
C48 C49 C50 118.6(4) . .
C50 C49 H49 120.7 . .
N7 C50 C49 122.9(3) . .
N7 C50 H50 118.5 . .
C49 C50 H50 118.5 . .
O7 C51 C52 118.1(3) . .
O8 C51 O7 125.6(3) . .
O8 C51 C52 116.3(3) . .
C53 C52 C51 120.8(3) . .
C53 C52 C57 119.3(3) . .
C57 C52 C51 119.8(3) . .
C52 C53 H53 119.2 . .
C52 C53 C54 121.6(3) . .
C54 C53 H53 119.2 . .
C53 C54 C55 118.0(3) . .
C53 C54 C58 120.0(3) . .
C55 C54 C58 121.9(3) . .
C54 C55 H55 119.4 . .
C56 C55 C54 121.2(3) . .
C56 C55 H55 119.4 . .
C55 C56 H56 119.9 . .
C55 C56 C57 120.1(3) . .
C57 C56 H56 119.9 . .
C52 C57 H57 120.1 . .
C56 C57 C52 119.8(3) . .
C56 C57 H57 120.1 . .
N8 C58 C54 114.9(3) . .
N8 C58 H58A 108.5 . .
N8 C58 H58B 108.5 . .
C54 C58 H58A 108.5 . .
C54 C58 H58B 108.5 . .
H58A C58 H58B 107.5 . .
N8 C59 H59A 109.5 . .
N8 C59 H59B 109.5 . .
N8 C59 C60 110.9(3) . 2_546
H59A C59 H59B 108.0 . .
C60 C59 H59A 109.5 2_546 .
C60 C59 H59B 109.5 2_546 .
N8 C60 C59 111.2(3) . 2_546
N8 C60 H60A 109.4 . .
N8 C60 H60B 109.4 . .
C59 C60 H60A 109.4 2_546 .
C59 C60 H60B 109.4 2_546 .
H60A C60 H60B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 O1 2.136(2) .
Mn01 O2 2.139(2) 2_676
Mn01 O3 2.096(3) .
Mn01 O5 2.141(2) 1_565
Mn01 N1 2.317(3) .
Mn01 N2 2.320(3) .
Mn02 O4 2.134(2) 1_545
Mn02 O6 2.132(2) .
Mn02 O7 2.127(2) .
Mn02 O8 2.147(2) 2_657
Mn02 N6 2.312(3) .
Mn02 N7 2.368(3) .
O1 C11 1.253(4) .
O2 Mn01 2.139(2) 2_676
O2 C11 1.240(4) .
O3 C21 1.229(4) .
O4 Mn02 2.134(2) 1_565
O4 C21 1.215(4) .
O5 Mn01 2.141(2) 1_545
O5 C40 1.232(4) .
O6 C40 1.238(4) .
O7 C51 1.251(4) .
O8 Mn02 2.147(2) 2_657
O8 C51 1.245(4) .
N1 C1 1.342(5) .
N1 C5 1.342(4) .
N2 C6 1.338(4) .
N2 C10 1.339(4) .
N3 C18 1.467(4) .
N3 C19 1.449(5) .
N3 C20 1.446(4) .
N4 C28 1.466(4) .
N4 C29 1.449(4) .
N4 C32 1.453(5) .
N5 C30 1.458(4) .
N5 C31 1.458(4) .
N5 C33 1.462(4) .
N6 C41 1.338(5) .
N6 C45 1.339(5) .
N7 C46 1.335(4) .
N7 C50 1.335(4) .
N8 C58 1.455(4) .
N8 C59 1.451(4) .
N8 C60 1.456(5) .
C1 H1 0.9300 .
C1 C2 1.382(6) .
C2 H2 0.9300 .
C2 C3 1.365(7) .
C3 H3 0.9300 .
C3 C4 1.380(6) .
C4 H4 0.9300 .
C4 C5 1.387(5) .
C5 C6 1.492(5) .
C6 C7 1.379(5) .
C7 H7 0.9300 .
C7 C8 1.375(6) .
C8 H8 0.9300 .
C8 C9 1.356(6) .
C9 H9 0.9300 .
C9 C10 1.380(5) .
C10 H10 0.9300 .
C11 C12 1.517(4) .
C12 C13 1.383(4) .
C12 C17 1.391(4) .
C13 H13 0.9300 .
C13 C14 1.380(4) .
C14 H14 0.9300 .
C14 C15 1.377(5) .
C15 H15 0.9300 .
C15 C16 1.392(4) .
C16 C17 1.389(4) .
C16 C18 1.510(4) .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.511(4) 2_787
C20 C19 1.511(4) 2_787
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.508(4) .
C22 C23 1.385(4) .
C22 C27 1.382(4) .
C23 H23 0.9300 .
C23 C24 1.389(4) .
C24 C25 1.381(6) .
C24 C28 1.507(5) .
C25 H25 0.9300 .
C25 C26 1.373(6) .
C26 H26 0.9300 .
C26 C27 1.387(5) .
C27 H27 0.9300 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.518(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.507(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.507(5) .
C34 C35 1.385(5) .
C34 C39 1.389(4) .
C35 H35 0.9300 .
C35 C36 1.382(5) .
C36 H36 0.9300 .
C36 C37 1.392(4) .
C37 H37 0.9300 .
C37 C38 1.379(4) .
C38 C39 1.390(4) .
C38 C40 1.515(4) .
C39 H39 0.9300 .
C41 H41 0.9300 .
C41 C42 1.370(6) .
C42 H42 0.9300 .
C42 C43 1.366(7) .
C43 H43 0.9300 .
C43 C44 1.384(7) .
C44 H44 0.9300 .
C44 C45 1.379(5) .
C45 C46 1.488(5) .
C46 C47 1.383(5) .
C47 H47 0.9300 .
C47 C48 1.384(6) .
C48 H48 0.9300 .
C48 C49 1.365(6) .
C49 H49 0.9300 .
C49 C50 1.378(5) .
C50 H50 0.9300 .
C51 C52 1.517(4) .
C52 C53 1.387(4) .
C52 C57 1.389(4) .
C53 H53 0.9300 .
C53 C54 1.389(4) .
C54 C55 1.390(5) .
C54 C58 1.518(5) .
C55 H55 0.9300 .
C55 C56 1.378(5) .
C56 H56 0.9300 .
C56 C57 1.387(4) .
C57 H57 0.9300 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.511(5) 2_546
C60 C59 1.512(5) 2_546
C60 H60A 0.9700 .
C60 H60B 0.9700 .
