#------------------------------------------------------------------------------
#$Date: 2021-10-18 10:52:24 +0300 (Mon, 18 Oct 2021) $
#$Revision: 269990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564966.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_1564966
loop_
_publ_author_name
'Yang, Ru-Xia'
'Lan, Hai-Ming'
'Zhu, Peng-Yin'
'Yang, Li-Zhen'
'Yu, Yu-Ming'
'Wang, Lu-Lu'
'Wang, Duo-Zhi'
_publ_section_title
;
 Synthesis, structures, magnetic and electric properties of four new
 coordination polymers constructed with heterocyclic nitrogen ligands and
 multidentate organic acid
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119410
_journal_paper_doi               10.1016/j.ica.2019.119410
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C44 H33 Mn N13 O6, 2(H2 O)'
_chemical_formula_sum            'C44 H37 Mn N13 O8'
_chemical_formula_weight         930.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                86.0840(10)
_cell_angle_beta                 75.619(2)
_cell_angle_gamma                89.8750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8545(2)
_cell_length_b                   11.21700(10)
_cell_length_c                   19.5315(4)
_cell_measurement_reflns_used    28215
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      74.1150
_cell_measurement_theta_min      4.4390
_cell_volume                     2086.19(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -32.00  89.00   0.50    0.50    --    0.00  38.00 -90.00  242
  2  ω    -89.00  32.00   0.50    0.50    --    0.00 -38.00 -90.00  242
  3  ω    -37.00  89.00   0.50    0.50    --    0.00  82.00  30.00  252
  4  ω      6.00 126.00   0.50    1.20    --   95.80 -45.00  30.00  240
  5  ω      6.00 126.00   0.50    1.20    --   95.80 -61.00-120.00  240
  6  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00   0.00  254
  7  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00  30.00  254
  8  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00 -90.00  254
  9  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00-120.00  254
 10  ω     64.00 185.00   0.50    1.20    --   95.80  40.00-100.09  242
 11  ω     64.00 185.00   0.50    1.20    --   95.80  42.00  68.83  242
 12  ω      6.00 126.00   0.50    1.20    --   95.80 -61.00  30.00  240
 13  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00 -60.00  254
 14  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00  90.00  254
 15  ω      6.00 133.00   0.50    1.20    --   95.80 -82.00-180.00  254
 16  ω     58.00 185.00   0.50    1.20    --   95.80  82.00   0.00  254
 17  ω     65.00 185.00   0.50    1.20    --   95.80  43.00 -36.21  240
 18  ω     59.00 185.00   0.50    1.20    --   95.80  30.00-180.00  252
 19  ω    -89.00  37.00   0.50    0.50    --    0.00 -82.00  60.00  252
 20  ω    -32.00  81.00   0.50    0.50    --    0.00  38.00-150.00  226
 21  ω    -30.00  89.00   0.50    0.50    --    0.00  57.00 120.00  238
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1579749000
_diffrn_orient_matrix_UB_12      -0.0139285000
_diffrn_orient_matrix_UB_13      -0.0325116000
_diffrn_orient_matrix_UB_21      0.0261918000
_diffrn_orient_matrix_UB_22      -0.0080578000
_diffrn_orient_matrix_UB_23      0.0747274000
_diffrn_orient_matrix_UB_31      -0.0201248000
_diffrn_orient_matrix_UB_32      -0.1367412000
_diffrn_orient_matrix_UB_33      0.0046834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40322
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.465
_diffrn_reflns_theta_min         3.951
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+2.1345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7893
_reflns_number_total             8285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           2-yrx-1
_cod_database_code               1564966
_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   0.721
_shelx_estimated_absorpt_t_min   0.469
_reflns_odcompleteness_completeness 99.46
_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 N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) = Uanis(O8A)
3. Others
 Fixed Sof: N13(0.67) H13A(0.67) H13B(0.67) N13A(0.33) H13C(0.33) H13D(0.33)
 H21(0.67) H24(0.33) O8(0.8) H8A(0.8) H8B(0.8) O8A(0.2) H8AA(0.2) H8AB(0.2)
4.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O8A(H8AA,H8AB)
4.b Rotating group:
 O1(H1A,H1B), O6(H6A,H6B), N13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43)
4.d X=CH2 refined with riding coordinates:
 N13A(H13C,H13D)
;
_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 1.820
_oxdiff_exptl_absorpt_empirical_full_min 0.485
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
Mn1 Mn 0.5000 0.5000 0.5000 0.01764(11) Uani 1 2 d S T P . .
Mn2 Mn 0.5000 1.0000 1.0000 0.01695(11) Uani 1 2 d S T P . .
O1 O 0.27018(14) 0.50186(12) 0.52797(8) 0.0245(3) Uani 1 1 d . . . . .
H1A H 0.2387 0.5445 0.4959 0.037 Uiso 1 1 d GR . . . .
H1B H 0.2382 0.5396 0.5664 0.037 Uiso 1 1 d GR . . . .
O2 O 0.49787(17) 0.56202(14) 0.60223(8) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.27668(18) 0.61784(15) 0.64241(8) 0.0362(4) Uani 1 1 d . . . . .
O4 O 0.70391(18) 0.87633(15) 0.85601(8) 0.0364(4) Uani 1 1 d . . . . .
O5 O 0.48542(16) 0.93591(12) 0.89916(7) 0.0256(3) Uani 1 1 d . . . . .
O6 O 0.72966(15) 0.97429(12) 0.97214(8) 0.0264(3) Uani 1 1 d . . . . .
H6A H 0.7739 1.0422 0.9694 0.040 Uiso 1 1 d GR . . . .
H6B H 0.7576 0.9505 0.9295 0.040 Uiso 1 1 d GR . . . .
N1 N 0.48617(17) 0.30359(14) 0.54336(9) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.56650(16) 0.11738(14) 0.55000(8) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.77701(19) 0.06113(15) 0.48116(10) 0.0287(4) Uani 1 1 d . . . . .
N4 N 0.87837(18) -0.01675(16) 0.45763(10) 0.0295(4) Uani 1 1 d . . . . .
N5 N 0.97533(17) -0.20401(15) 0.45561(9) 0.0223(3) Uani 1 1 d . . . . .
N6 N 1.11272(19) -0.36415(16) 0.45130(10) 0.0301(4) Uani 1 1 d . . . . .
N7 N 0.47892(17) 0.80963(14) 1.04004(9) 0.0210(3) Uani 1 1 d . . . . .
N8 N 0.39201(16) 0.62382(13) 1.05077(8) 0.0184(3) Uani 1 1 d . . . . .
N9 N 0.2480(2) 0.57083(16) 0.98301(10) 0.0328(4) Uani 1 1 d . . . . .
N10 N 0.1657(2) 0.49675(16) 0.96029(11) 0.0353(4) Uani 1 1 d . . . . .
N11 N 0.06248(18) 0.31535(16) 0.95750(10) 0.0290(4) Uani 1 1 d . . . . .
N12 N -0.0712(2) 0.16012(19) 0.94679(12) 0.0409(5) Uani 1 1 d . . . . .
N13 N 0.2683(4) 0.8582(3) 0.84873(18) 0.0464(8) Uani 0.67 1 d . . . A 1
H13A H 0.1935 0.8159 0.8526 0.056 Uiso 0.67 1 d GR . . A 1
H13B H 0.2847 0.8608 0.8901 0.056 Uiso 0.67 1 d GR . . A 1
N13A N 0.7147(7) 0.6163(6) 0.6613(3) 0.0422(15) Uani 0.33 1 d . . . B 2
H13C H 0.7949 0.6220 0.6709 0.051 Uiso 0.33 1 calc R . . B 2
H13D H 0.7049 0.5726 0.6282 0.051 Uiso 0.33 1 calc R . . B 2
C1 C 0.5856(2) 0.23075(17) 0.51735(10) 0.0216(4) Uani 1 1 d . . . . .
H1 H 0.6624 0.2532 0.4802 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3921(2) 0.23595(17) 0.59756(10) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.2659(2) 0.26983(18) 0.64186(10) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.2336 0.3475 0.6387 0.029 Uiso 1 1 calc R . . . .
C4 C 0.1906(2) 0.1840(2) 0.69053(11) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.1055 0.2040 0.7202 0.033 Uiso 1 1 calc R . . . .
C5 C 0.2398(2) 0.0679(2) 0.69604(11) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.1868 0.0124 0.7296 0.038 Uiso 1 1 calc R . . . .
C6 C 0.3651(2) 0.03318(19) 0.65298(11) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.3980 -0.0440 0.6573 0.035 Uiso 1 1 calc R . . . .
C7 C 0.4401(2) 0.11865(17) 0.60281(10) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.66446(19) 0.02579(16) 0.53077(10) 0.0191(4) Uani 1 1 d . . . . .
C9 C 0.6428(2) -0.09193(19) 0.55910(12) 0.0327(5) Uani 1 1 d . . . . .
H9 H 0.5624 -0.1150 0.5939 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7440(2) -0.17196(19) 0.53388(12) 0.0331(5) Uani 1 1 d . . . . .
H10 H 0.7341 -0.2523 0.5497 0.040 Uiso 1 1 calc R . . . .
C11 C 0.8633(2) -0.12847(17) 0.48329(10) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.9972(2) -0.31574(19) 0.48443(12) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.9352 -0.3530 0.5239 0.033 Uiso 1 1 calc R . . . .
C13 C 1.1750(2) -0.27992(19) 0.39629(11) 0.0265(4) Uani 1 1 d . . . . .
C14 C 1.3023(2) -0.2859(2) 0.34573(11) 0.0320(5) Uani 1 1 d . . . . .
H14 H 1.3585 -0.3528 0.3444 0.038 Uiso 1 1 calc R . . . .
C15 C 1.3413(2) -0.1886(2) 0.29786(12) 0.0367(5) Uani 1 1 d . . . . .
H15 H 1.4262 -0.1894 0.2640 0.044 Uiso 1 1 calc R . . . .
C16 C 1.2559(2) -0.0886(2) 0.29912(12) 0.0363(5) Uani 1 1 d . . . . .
H16 H 1.2853 -0.0250 0.2655 0.044 Uiso 1 1 calc R . . . .
C17 C 1.1290(2) -0.0811(2) 0.34872(11) 0.0299(4) Uani 1 1 d . . . . .
H17 H 1.0724 -0.0146 0.3492 0.036 Uiso 1 1 calc R . . . .
C18 C 1.0910(2) -0.17849(18) 0.39777(10) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.4031(3) 0.61536(18) 0.64469(10) 0.0276(4) Uani 1 1 d . . . . .
C20 C 0.4474(3) 0.68185(18) 0.70057(10) 0.0290(5) Uani 1 1 d . . . . .
C21 C 0.5876(3) 0.68491(19) 0.70353(11) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.6546 0.6439 0.6718 0.039 Uiso 0.67 1 calc R . . B 1
C22 C 0.6267(3) 0.74964(18) 0.75416(11) 0.0308(5) Uani 1 1 d . . . . .
H22 H 0.7203 0.7524 0.7555 0.037 Uiso 1 1 calc R . . . .
C23 C 0.5275(3) 0.81052(18) 0.80291(10) 0.0282(5) Uani 1 1 d . . . . .
C24 C 0.3857(3) 0.80506(19) 0.80149(11) 0.0317(5) Uani 1 1 d . . . . .
H24 H 0.3182 0.8437 0.8343 0.038 Uiso 0.33 1 calc R . . A 2
C25 C 0.3473(3) 0.74036(19) 0.74982(11) 0.0322(5) Uani 1 1 d . . . . .
H25 H 0.2537 0.7366 0.7485 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5761(2) 0.87943(17) 0.85644(10) 0.0255(4) Uani 1 1 d . . . . .
C27 C 0.40159(19) 0.73572(16) 1.01707(10) 0.0201(4) Uani 1 1 d . . . . .
H27 H 0.3572 0.7568 0.9813 0.024 Uiso 1 1 calc R . . . .
C28 C 0.52625(19) 0.74423(16) 1.09270(9) 0.0190(4) Uani 1 1 d . . . . .
C29 C 0.6154(2) 0.78141(17) 1.13256(10) 0.0222(4) Uani 1 1 d . . . . .
H29 H 0.6512 0.8591 1.1268 0.027 Uiso 1 1 calc R . . . .
C30 C 0.6482(2) 0.69819(19) 1.18088(11) 0.0273(4) Uani 1 1 d . . . . .
H30 H 0.7076 0.7198 1.2084 0.033 Uiso 1 1 calc R . . . .
C31 C 0.5937(2) 0.5819(2) 1.18922(12) 0.0334(5) Uani 1 1 d . . . . .
H31 H 0.6180 0.5280 1.2224 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5048(2) 0.54365(19) 1.15009(12) 0.0297(4) Uani 1 1 d . . . . .
H32 H 0.4688 0.4660 1.1564 0.036 Uiso 1 1 calc R . . . .
C33 C 0.47203(19) 0.62714(17) 1.10087(10) 0.0195(4) Uani 1 1 d . . . . .
C34 C 0.30891(19) 0.53277(16) 1.03339(10) 0.0200(4) Uani 1 1 d . . . . .
C35 C 0.2931(2) 0.41700(17) 1.06479(11) 0.0251(4) Uani 1 1 d . . . . .
H35 H 0.3360 0.3927 1.1007 0.030 Uiso 1 1 calc R . . . .
C36 C 0.2107(2) 0.34028(18) 1.04005(12) 0.0275(4) Uani 1 1 d . . . . .
H36 H 0.1970 0.2610 1.0579 0.033 Uiso 1 1 calc R . . . .
C37 C 0.1487(2) 0.38573(18) 0.98736(11) 0.0255(4) Uani 1 1 d . . . . .
C38 C 0.0069(2) 0.2046(2) 0.98424(15) 0.0370(5) Uani 1 1 d . . . . .
H38 H 0.0232 0.1653 1.0249 0.044 Uiso 1 1 calc R . . . .
C39 C -0.0698(2) 0.2463(2) 0.89170(13) 0.0344(5) Uani 1 1 d . . . . .
C40 C -0.1378(2) 0.2455(3) 0.83714(13) 0.0409(6) Uani 1 1 d . . . . .
H40 H -0.1929 0.1804 0.8330 0.049 Uiso 1 1 calc R . . . .
C41 C -0.1210(2) 0.3436(3) 0.78983(14) 0.0448(7) Uani 1 1 d . . . . .
H41 H -0.1664 0.3452 0.7533 0.054 Uiso 1 1 calc R . . . .
C42 C -0.0370(3) 0.4415(3) 0.79516(14) 0.0424(6) Uani 1 1 d . . . . .
H42 H -0.0269 0.5060 0.7617 0.051 Uiso 1 1 calc R . . . .
C43 C 0.0315(2) 0.4446(2) 0.84889(13) 0.0359(5) Uani 1 1 d . . . . .
H43 H 0.0869 0.5098 0.8525 0.043 Uiso 1 1 calc R . . . .
C44 C 0.0132(2) 0.3455(2) 0.89729(12) 0.0299(5) Uani 1 1 d . . . . .
O7 O 0.0503(3) 0.7713(2) 0.65048(14) 0.0750(7) Uani 1 1 d . . . . .
H7A H 0.1124 0.7177 0.6459 0.112 Uiso 1 1 d G . . . .
H7B H 0.0851 0.8256 0.6184 0.112 Uiso 1 1 d G . . . .
O8 O 0.9921(3) 0.8398(3) 0.79616(16) 0.0663(7) Uani 0.8 1 d . . . C 1
H8A H 1.0066 0.8196 0.7538 0.099 Uiso 0.8 1 d G . . C 1
H8B H 0.9103 0.8683 0.8089 0.099 Uiso 0.8 1 d G . . C 1
O8A O 1.0057(11) 0.9264(11) 0.8519(6) 0.0663(7) Uani 0.2 1 d . . . D 2
H8AA H 0.9445 0.8752 0.8743 0.099 Uiso 0.2 1 d G . . D 2
H8AB H 1.0612 0.9331 0.8785 0.099 Uiso 0.2 1 d G . . D 2
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'
Mn Mn -0.5299 2.8052 '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'
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 Mn1 O1 180.0 . 2_666
O1 Mn1 N1 88.18(5) . .
O1 Mn1 N1 91.82(5) 2_666 .
O1 Mn1 N1 91.82(5) . 2_666
O1 Mn1 N1 88.18(5) 2_666 2_666
O2 Mn1 O1 90.63(6) . 2_666
O2 Mn1 O1 90.63(6) 2_666 .
O2 Mn1 O1 89.37(6) 2_666 2_666
O2 Mn1 O1 89.37(6) . .
O2 Mn1 O2 180.00(9) . 2_666
O2 Mn1 N1 91.98(6) 2_666 2_666
O2 Mn1 N1 91.98(6) . .
O2 Mn1 N1 88.02(6) . 2_666
O2 Mn1 N1 88.02(6) 2_666 .
N1 Mn1 N1 180.0 2_666 .
O5 Mn2 O5 180.00(7) 2_677 .
O5 Mn2 O6 89.15(6) . 2_677
O5 Mn2 O6 90.85(6) . .
O5 Mn2 O6 89.15(6) 2_677 .
O5 Mn2 O6 90.85(6) 2_677 2_677
O5 Mn2 N7 85.86(6) 2_677 2_677
O5 Mn2 N7 85.86(6) . .
O5 Mn2 N7 94.14(6) 2_677 .
O5 Mn2 N7 94.14(6) . 2_677
O6 Mn2 O6 180.0 . 2_677
N7 Mn2 O6 87.18(6) 2_677 2_677
N7 Mn2 O6 92.82(6) 2_677 .
N7 Mn2 O6 87.18(6) . .
N7 Mn2 O6 92.82(6) . 2_677
N7 Mn2 N7 180.0 2_677 .
Mn1 O1 H1A 111.1 . .
Mn1 O1 H1B 110.8 . .
H1A O1 H1B 102.9 . .
C19 O2 Mn1 129.80(14) . .
C26 O5 Mn2 127.83(13) . .
Mn2 O6 H6A 110.8 . .
Mn2 O6 H6B 110.4 . .
H6A O6 H6B 103.3 . .
C1 N1 Mn1 119.78(13) . .
C1 N1 C2 105.43(16) . .
C2 N1 Mn1 134.73(13) . .
C1 N2 C7 106.32(15) . .
C1 N2 C8 122.40(16) . .
C7 N2 C8 131.25(16) . .
C8 N3 N4 120.00(17) . .
C11 N4 N3 119.46(17) . .
C12 N5 C11 125.60(17) . .
C12 N5 C18 106.37(16) . .
C18 N5 C11 127.86(17) . .
C12 N6 C13 105.24(17) . .
C27 N7 Mn2 120.85(13) . .
C27 N7 C28 105.68(15) . .
C28 N7 Mn2 133.31(12) . .
C27 N8 C33 106.46(15) . .
C27 N8 C34 120.79(15) . .
C33 N8 C34 132.72(16) . .
C34 N9 N10 119.84(18) . .
C37 N10 N9 119.32(18) . .
C38 N11 C37 125.8(2) . .
C38 N11 C44 106.87(18) . .
C44 N11 C37 127.32(18) . .
C38 N12 C39 105.4(2) . .
H13A N13 H13B 109.0 . .
C24 N13 H13A 109.8 . .
C24 N13 H13B 109.4 . .
H13C N13A H13D 120.0 . .
C21 N13A H13C 120.0 . .
C21 N13A H13D 120.0 . .
N1 C1 N2 113.58(17) . .
N1 C1 H1 123.2 . .
N2 C1 H1 123.2 . .
N1 C2 C7 109.93(16) . .
C3 C2 N1 129.32(18) . .
C3 C2 C7 120.74(18) . .
C2 C3 H3 121.1 . .
C4 C3 C2 117.71(18) . .
C4 C3 H3 121.1 . .
C3 C4 H4 119.4 . .
C3 C4 C5 121.26(19) . .
C5 C4 H4 119.4 . .
C4 C5 H5 119.1 . .
C6 C5 C4 121.8(2) . .
C6 C5 H5 119.1 . .
C5 C6 H6 121.4 . .
C5 C6 C7 117.23(19) . .
C7 C6 H6 121.4 . .
C2 C7 N2 104.74(16) . .
C6 C7 N2 133.99(18) . .
C6 C7 C2 121.27(18) . .
N3 C8 N2 113.64(16) . .
N3 C8 C9 122.74(18) . .
C9 C8 N2 123.57(17) . .
C8 C9 H9 121.3 . .
C10 C9 C8 117.34(19) . .
C10 C9 H9 121.3 . .
C9 C10 H10 121.3 . .
C9 C10 C11 117.37(19) . .
C11 C10 H10 121.3 . .
N4 C11 N5 115.58(17) . .
N4 C11 C10 123.02(18) . .
C10 C11 N5 121.40(18) . .
N5 C12 H12 123.2 . .
N6 C12 N5 113.62(19) . .
N6 C12 H12 123.2 . .
N6 C13 C18 110.23(18) . .
C14 C13 N6 128.9(2) . .
C14 C13 C18 120.9(2) . .
C13 C14 H14 121.4 . .
C15 C14 C13 117.3(2) . .
C15 C14 H14 121.4 . .
C14 C15 H15 119.3 . .
C14 C15 C16 121.5(2) . .
C16 C15 H15 119.3 . .
C15 C16 H16 118.9 . .
C17 C16 C15 122.2(2) . .
C17 C16 H16 118.9 . .
C16 C17 H17 121.9 . .
C16 C17 C18 116.3(2) . .
C18 C17 H17 121.9 . .
C13 C18 N5 104.54(17) . .
C17 C18 N5 133.52(19) . .
C17 C18 C13 121.94(19) . .
O2 C19 C20 116.9(2) . .
O3 C19 O2 124.26(19) . .
O3 C19 C20 118.82(19) . .
C21 C20 C19 120.8(2) . .
C25 C20 C19 119.6(2) . .
C25 C20 C21 119.6(2) . .
C20 C21 N13A 129.6(3) . .
C20 C21 H21 120.1 . .
C22 C21 N13A 110.5(3) . .
C22 C21 C20 119.8(2) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.5 . .
C21 C22 C23 121.0(2) . .
C23 C22 H22 119.5 . .
C22 C23 C24 119.5(2) . .
C22 C23 C26 118.7(2) . .
C24 C23 C26 121.82(19) . .
C23 C24 N13 127.5(2) . .
C23 C24 H24 120.5 . .
C23 C24 C25 119.1(2) . .
C25 C24 N13 113.5(2) . .
C25 C24 H24 120.5 . .
C20 C25 C24 121.0(2) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
O4 C26 O5 124.14(19) . .
O4 C26 C23 118.02(19) . .
O5 C26 C23 117.8(2) . .
N7 C27 N8 113.37(16) . .
N7 C27 H27 123.3 . .
N8 C27 H27 123.3 . .
N7 C28 C33 109.69(16) . .
C29 C28 N7 128.47(17) . .
C29 C28 C33 121.83(17) . .
C28 C29 H29 121.4 . .
C30 C29 C28 117.11(18) . .
C30 C29 H29 121.4 . .
C29 C30 H30 119.5 . .
C29 C30 C31 121.04(19) . .
C31 C30 H30 119.5 . .
C30 C31 H31 118.7 . .
C32 C31 C30 122.54(19) . .
C32 C31 H31 118.7 . .
C31 C32 H32 121.7 . .
C31 C32 C33 116.68(19) . .
C33 C32 H32 121.7 . .
C28 C33 N8 104.79(15) . .
C32 C33 N8 134.39(18) . .
C32 C33 C28 120.81(18) . .
N9 C34 N8 111.88(16) . .
N9 C34 C35 123.42(18) . .
C35 C34 N8 124.70(17) . .
C34 C35 H35 121.8 . .
C36 C35 C34 116.49(18) . .
C36 C35 H35 121.8 . .
C35 C36 H36 121.3 . .
C35 C36 C37 117.42(19) . .
C37 C36 H36 121.3 . .
N10 C37 N11 113.92(18) . .
N10 C37 C36 123.48(19) . .
C36 C37 N11 122.59(18) . .
N11 C38 H38 123.4 . .
N12 C38 N11 113.2(2) . .
N12 C38 H38 123.4 . .
N12 C39 C44 110.2(2) . .
C40 C39 N12 129.4(2) . .
C40 C39 C44 120.4(2) . .
C39 C40 H40 121.1 . .
C41 C40 C39 117.8(2) . .
C41 C40 H40 121.1 . .
C40 C41 H41 119.2 . .
C40 C41 C42 121.5(2) . .
C42 C41 H41 119.2 . .
C41 C42 H42 119.1 . .
C43 C42 C41 121.7(3) . .
C43 C42 H42 119.1 . .
C42 C43 H43 121.7 . .
C42 C43 C44 116.7(2) . .
C44 C43 H43 121.7 . .
N11 C44 C39 104.3(2) . .
C43 C44 N11 133.83(19) . .
C43 C44 C39 121.8(2) . .
H7A O7 H7B 104.5 . .
H8A O8 H8B 109.4 . .
H8AA O8A H8AB 104.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1943(14) .
Mn1 O1 2.1943(14) 2_666
Mn1 O2 2.1540(14) .
Mn1 O2 2.1541(14) 2_666
Mn1 N1 2.2976(16) .
Mn1 N1 2.2976(16) 2_666
Mn2 O5 2.1797(13) .
Mn2 O5 2.1796(13) 2_677
Mn2 O6 2.2154(14) 2_677
Mn2 O6 2.2154(14) .
Mn2 N7 2.2153(16) .
Mn2 N7 2.2153(16) 2_677
O1 H1A 0.8789 .
O1 H1B 0.8759 .
O2 C19 1.265(3) .
O3 C19 1.257(3) .
O4 C26 1.258(3) .
O5 C26 1.263(3) .
O6 H6A 0.8705 .
O6 H6B 0.8702 .
N1 C1 1.301(2) .
N1 C2 1.401(2) .
N2 C1 1.375(2) .
N2 C7 1.407(2) .
N2 C8 1.413(2) .
N3 N4 1.340(2) .
N3 C8 1.320(3) .
N4 C11 1.312(3) .
N5 C11 1.411(2) .
N5 C12 1.377(3) .
N5 C18 1.405(3) .
N6 C12 1.300(3) .
N6 C13 1.400(3) .
N7 C27 1.301(2) .
N7 C28 1.395(2) .
N8 C27 1.369(2) .
N8 C33 1.403(2) .
N8 C34 1.421(2) .
N9 N10 1.333(2) .
N9 C34 1.321(3) .
N10 C37 1.314(3) .
N11 C37 1.413(2) .
N11 C38 1.374(3) .
N11 C44 1.401(3) .
N12 C38 1.307(3) .
N12 C39 1.394(3) .
N13 H13A 0.8625 .
N13 H13B 0.8643 .
N13 C24 1.445(4) .
N13A H13C 0.8600 .
N13A H13D 0.8600 .
N13A C21 1.553(7) .
C1 H1 0.9300 .
C2 C3 1.396(3) .
C2 C7 1.403(3) .
C3 H3 0.9300 .
C3 C4 1.381(3) .
C4 H4 0.9300 .
C4 C5 1.395(3) .
C5 H5 0.9300 .
C5 C6 1.383(3) .
C6 H6 0.9300 .
C6 C7 1.393(3) .
C8 C9 1.392(3) .
C9 H9 0.9300 .
C9 C10 1.362(3) .
C10 H10 0.9300 .
C10 C11 1.399(3) .
C12 H12 0.9300 .
C13 C14 1.395(3) .
C13 C18 1.403(3) .
C14 H14 0.9300 .
C14 C15 1.377(4) .
C15 H15 0.9300 .
C15 C16 1.399(4) .
C16 H16 0.9300 .
C16 C17 1.385(3) .
C17 H17 0.9300 .
C17 C18 1.390(3) .
C19 C20 1.513(3) .
C20 C21 1.398(4) .
C20 C25 1.393(3) .
C21 H21 0.9300 .
C21 C22 1.393(3) .
C22 H22 0.9300 .
C22 C23 1.397(3) .
C23 C24 1.406(4) .
C23 C26 1.510(3) .
C24 H24 0.9300 .
C24 C25 1.407(3) .
C25 H25 0.9300 .
C27 H27 0.9300 .
C28 C29 1.392(3) .
C28 C33 1.403(3) .
C29 H29 0.9300 .
C29 C30 1.377(3) .
C30 H30 0.9300 .
C30 C31 1.395(3) .
C31 H31 0.9300 .
C31 C32 1.383(3) .
C32 H32 0.9300 .
C32 C33 1.391(3) .
C34 C35 1.390(3) .
C35 H35 0.9300 .
C35 C36 1.374(3) .
C36 H36 0.9300 .
C36 C37 1.390(3) .
C38 H38 0.9300 .
C39 C40 1.393(3) .
C39 C44 1.409(3) .
C40 H40 0.9300 .
C40 C41 1.370(4) .
C41 H41 0.9300 .
C41 C42 1.402(4) .
C42 H42 0.9300 .
C42 C43 1.384(3) .
C43 H43 0.9300 .
C43 C44 1.391(3) .
O7 H7A 0.8507 .
O7 H7B 0.8500 .
O8 H8A 0.8505 .
O8 H8B 0.8506 .
O8A H8AA 0.8499 .
O8A H8AB 0.8499 .
