#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:53:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/04/7700425.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_7700425
loop_
_publ_author_name
'Tezgerevska, Tina'
'Rousset, Elodie'
'Gable, Robert W.'
'Jameson, Guy N. L.'
'Sañudo, E Carolina'
'Starikova, Alyona'
'Boskovic, Colette'
_publ_section_title
;
 Valence tautomerism and spin crossover in pyridinophane-cobalt-dioxolene
 complexes: an experimental and computational study.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11674
_journal_page_last               11689
_journal_paper_doi               10.1039/c9dt02372k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C34 H48 Mn N4 O2, C24 H20 B, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C64 H80 B Mn N4 O5'
_chemical_formula_weight         1051.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-29 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.531(3)
_cell_angle_beta                 94.045(2)
_cell_angle_gamma                93.356(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9915(2)
_cell_length_b                   13.6672(4)
_cell_length_c                   19.4001(6)
_cell_measurement_reflns_used    10551
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      76.9810
_cell_measurement_theta_min      4.4740
_cell_volume                     2859.64(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_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    -69.00 -38.00   1.00    1.00    --  -40.81  57.00  30.00   31
  2  ω    -96.00 -11.00   1.00    1.00    --  -40.81 125.00 120.00   85
  3  ω    -48.00  32.00   1.00    1.00    --  -40.81  38.00 150.00   80
  4  ω   -114.00 -13.00   1.00    1.00    --  -40.81 -57.00   0.00  101
  5  ω    -25.00  64.00   1.00    1.00    --   40.81 -38.00-150.00   89
  6  ω     40.00 110.00   1.00    2.00    --  113.00-111.00 -30.00   70
  7  ω     84.00 117.00   1.00    2.00    --  113.00-114.00  47.00   33
  8  ω     39.00  66.00   1.00    2.00    --  113.00-114.00  47.00   27
  9  ω     36.00 109.00   1.00    2.00    --  113.00-111.00 120.00   73
 10  ω     39.00 142.00   1.00    2.00    --  113.00 -61.00 150.00  103
 11  ω     41.00 138.00   1.00    2.00    --  113.00 -61.00 -60.00   97
 12  ω    129.00 168.00   1.00    2.00    --  113.00 -15.00-120.00   39
 13  ω     84.00 115.00   1.00    2.00    --  113.00-111.00-120.00   31
 14  ω     39.00  65.00   1.00    2.00    --  113.00-111.00-120.00   26
 15  ω     35.00  88.00   1.00    2.00    --  113.00 -30.00   0.00   53
 16  ω     84.00 176.00   1.00    2.00    --  113.00  30.00 -90.00   92
 17  ω     53.00 162.00   1.00    2.00    --  113.00  15.00-150.00  109
 18  ω     36.00 124.00   1.00    2.00    --  113.00 -15.00-120.00   88
 19  ω     29.00 105.00   1.00    2.00    --  113.00 -94.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191036000
_diffrn_orient_matrix_UB_12      0.1109233000
_diffrn_orient_matrix_UB_13      0.0007099000
_diffrn_orient_matrix_UB_21      0.0353682000
_diffrn_orient_matrix_UB_22      0.0220526000
_diffrn_orient_matrix_UB_23      0.0795859000
_diffrn_orient_matrix_UB_31      0.1350109000
_diffrn_orient_matrix_UB_32      0.0184524000
_diffrn_orient_matrix_UB_33      -0.0138793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22065
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.133
_diffrn_reflns_theta_min         3.686
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, dioxane'
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00103(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         11754
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0368
_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)+(0.0481P)²+0.5353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10517
_reflns_number_total             11754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02372k3.cif
_cod_data_source_block           3-mn
_cod_depositor_comments
'Adding full bibliography for 7700424--7700427.cif.'
_cod_original_cell_volume        2859.65(14)
_cod_database_code               7700425
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C64 H80 B Mn N4 O5'
_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.
;
_reflns_odcompleteness_completeness 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O3A \\sim C59A \\sim C60A \\sim O4A \\sim C61A \\sim C62A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Same fragment restrains
{O3, C59, C60, O4, C61, C62} sigma for 1-2: 0.01, 1-3: 0.04
as
{O3A, C59A, C60A, O4A, C61A, C62A}
4. Others
 Sof(O3A)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(O4A)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=1-FVAR(1)
 Sof(O3)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(O4)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C59A(H59C,H59D),
 C60A(H60C,H60D), C61A(H61C,H61D), C62A(H62C,H62D), C63(H63A,H63B), C64(H64A,
 H64B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.778
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 0.68420(2) 0.66593(2) 0.23801(2) 0.01598(7) Uani 1 1 d . . . . .
O1 O 0.66383(10) 0.59501(7) 0.14688(5) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.78272(9) 0.75921(7) 0.20357(5) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.52287(11) 0.76776(9) 0.25425(6) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.80424(11) 0.55645(9) 0.28567(6) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.72358(11) 0.73956(9) 0.33662(6) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.55987(11) 0.57922(9) 0.27805(6) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.71362(13) 0.64918(11) 0.10147(7) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.78105(13) 0.73850(11) 0.13231(7) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.83897(13) 0.79892(11) 0.09124(8) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.82299(14) 0.76725(12) 0.01817(8) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.860363 0.806144 -0.010492 0.028 Uiso 1 1 calc R . . . .
C5 C 0.75397(14) 0.68052(12) -0.01347(8) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.69858(14) 0.62091(11) 0.02956(8) 0.0224(3) Uani 1 1 d . . . . .
H6 H 0.652046 0.562743 0.009739 0.027 Uiso 1 1 calc R . . . .
C7 C 0.91376(14) 0.89562(11) 0.12538(8) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.83214(16) 0.96647(12) 0.16829(9) 0.0305(3) Uani 1 1 d . . . . .
H8A H 0.764096 0.979994 0.138338 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.878898 1.027597 0.187629 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.802585 0.935948 0.205627 0.046 Uiso 1 1 calc GR . . . .
C9 C 1.02007(16) 0.87158(14) 0.17415(10) 0.0344(4) Uani 1 1 d . . . . .
H9A H 0.988157 0.840217 0.210507 0.052 Uiso 1 1 calc GR . . . .
H9B H 1.067221 0.931986 0.194794 0.052 Uiso 1 1 calc GR . . . .
H9C H 1.071254 0.827531 0.147637 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.96841(18) 0.94962(13) 0.07068(9) 0.0341(4) Uani 1 1 d . . . . .
H10A H 1.021871 0.907404 0.044454 0.051 Uiso 1 1 calc GR . . . .
H10B H 1.013889 1.009629 0.093737 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.903864 0.965784 0.039439 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.73567(16) 0.64687(13) -0.09331(8) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.59755(18) 0.63243(19) -0.11606(10) 0.0454(5) Uani 1 1 d . . . . .
H12A H 0.560557 0.581860 -0.093737 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.585732 0.612621 -0.166045 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.560402 0.693815 -0.102564 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.7933(2) 0.72198(15) -0.13405(9) 0.0390(4) Uani 1 1 d . . . . .
H13A H 0.760425 0.785348 -0.121098 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.775474 0.699147 -0.183448 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.880311 0.728548 -0.123152 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.79332(19) 0.54733(14) -0.11297(9) 0.0382(4) Uani 1 1 d . . . . .
H14A H 0.879972 0.556480 -0.101065 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.777653 0.523951 -0.162444 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.758349 0.499365 -0.087689 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.43217(13) 0.72024(11) 0.29368(8) 0.0219(3) Uani 1 1 d . . . . .
H15A H 0.350722 0.725870 0.272637 0.026 Uiso 1 1 calc R . . . .
H15B H 0.437467 0.755841 0.341513 0.026 Uiso 1 1 calc R . . . .
C16 C 0.45052(13) 0.61177(11) 0.29488(7) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.36413(14) 0.54909(12) 0.31754(8) 0.0237(3) Uani 1 1 d . . . . .
H17 H 0.288304 0.571084 0.328671 0.028 Uiso 1 1 calc R . . . .
C18 C 0.39227(14) 0.45303(12) 0.32341(8) 0.0245(3) Uani 1 1 d . . . . .
H18 H 0.333840 0.409056 0.336392 0.029 Uiso 1 1 calc R . . . .
C19 C 0.50807(14) 0.42261(11) 0.30984(7) 0.0218(3) Uani 1 1 d . . . . .
H19 H 0.529202 0.359295 0.315357 0.026 Uiso 1 1 calc R . . . .
C20 C 0.59085(13) 0.48851(10) 0.28800(7) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.72020(13) 0.46504(10) 0.27327(8) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.748658 0.419497 0.303257 0.025 Uiso 1 1 calc R . . . .
H21B H 0.721092 0.432475 0.224940 0.025 Uiso 1 1 calc R . . . .
C22 C 0.83136(14) 0.59655(11) 0.36154(7) 0.0206(3) Uani 1 1 d . . . . .
H22A H 0.917597 0.591956 0.374052 0.025 Uiso 1 1 calc R . . . .
H22B H 0.785406 0.555566 0.388393 0.025 Uiso 1 1 calc R . . . .
C23 C 0.80046(13) 0.70394(11) 0.38185(7) 0.0185(3) Uani 1 1 d . . . . .
C24 C 0.83987(14) 0.76199(11) 0.44615(8) 0.0227(3) Uani 1 1 d . . . . .
H24 H 0.896548 0.739582 0.476759 0.027 Uiso 1 1 calc R . . . .
C25 C 0.79288(15) 0.85430(12) 0.46386(8) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.818425 0.894331 0.506608 0.032 Uiso 1 1 calc R . . . .
C26 C 0.70796(14) 0.88686(11) 0.41791(8) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.673200 0.947044 0.430337 0.030 Uiso 1 1 calc R . . . .
C27 C 0.67610(13) 0.82810(10) 0.35336(8) 0.0198(3) Uani 1 1 d . . . . .
C28 C 0.58836(13) 0.85745(10) 0.29802(8) 0.0214(3) Uani 1 1 d . . . . .
H28A H 0.529583 0.899752 0.320440 0.026 Uiso 1 1 calc R . . . .
H28B H 0.633179 0.894893 0.268467 0.026 Uiso 1 1 calc R . . . .
C29 C 0.47065(14) 0.79061(12) 0.18535(8) 0.0246(3) Uani 1 1 d . . . . .
H29 H 0.539606 0.811691 0.160562 0.029 Uiso 1 1 calc R . . . .
C30 C 0.38489(16) 0.87466(13) 0.19246(9) 0.0308(3) Uani 1 1 d . . . . .
H30A H 0.314934 0.855883 0.215571 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.358682 0.887443 0.146736 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.426984 0.933616 0.219562 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.40717(16) 0.69751(13) 0.13993(9) 0.0326(4) Uani 1 1 d . . . . .
H31A H 0.460283 0.643996 0.138181 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.388128 0.710410 0.093353 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.333075 0.679464 0.159620 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.91697(13) 0.53845(11) 0.24681(7) 0.0210(3) Uani 1 1 d . . . . .
H32 H 0.890224 0.522977 0.196700 0.025 Uiso 1 1 calc R . . . .
C33 C 1.00306(14) 0.63194(12) 0.25777(9) 0.0285(3) Uani 1 1 d . . . . .
H33A H 0.957612 0.687738 0.250477 0.043 Uiso 1 1 calc GR . . . .
H33B H 1.064709 0.623596 0.225017 0.043 Uiso 1 1 calc GR . . . .
H33C H 1.041214 0.643483 0.304733 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.98445(15) 0.45053(12) 0.26494(8) 0.0264(3) Uani 1 1 d . . . . .
H34A H 1.013741 0.463779 0.313606 0.040 Uiso 1 1 calc GR . . . .
H34B H 1.052385 0.440780 0.236654 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.929708 0.391672 0.255965 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.14250(13) 0.79518(10) 0.57971(8) 0.0193(3) Uani 1 1 d . . . . .
C36 C 0.10035(14) 0.88933(11) 0.57658(9) 0.0247(3) Uani 1 1 d . . . . .
H36 H 0.136261 0.927973 0.547269 0.030 Uiso 1 1 calc R . . . .
C37 C 0.00676(15) 0.92740(12) 0.61566(9) 0.0294(3) Uani 1 1 d . . . . .
H37 H -0.017197 0.990873 0.612920 0.035 Uiso 1 1 calc R . . . .
C38 C -0.05040(14) 0.87085(13) 0.65845(9) 0.0293(3) Uani 1 1 d . . . . .
H38 H -0.112520 0.895985 0.684840 0.035 Uiso 1 1 calc R . . . .
C39 C -0.01384(14) 0.77603(13) 0.66151(9) 0.0280(3) Uani 1 1 d . . . . .
H39 H -0.052572 0.736735 0.689421 0.034 Uiso 1 1 calc R . . . .
C40 C 0.08112(13) 0.73962(11) 0.62268(8) 0.0233(3) Uani 1 1 d . . . . .
H40 H 0.104400 0.675981 0.625522 0.028 Uiso 1 1 calc R . . . .
C41 C 0.25323(13) 0.63655(10) 0.51707(7) 0.0180(3) Uani 1 1 d . . . . .
C42 C 0.14372(13) 0.58766(11) 0.48294(8) 0.0215(3) Uani 1 1 d . . . . .
H42 H 0.076532 0.624873 0.477700 0.026 Uiso 1 1 calc R . . . .
C43 C 0.13139(14) 0.48611(11) 0.45666(8) 0.0234(3) Uani 1 1 d . . . . .
H43 H 0.057557 0.457344 0.433723 0.028 Uiso 1 1 calc R . . . .
C44 C 0.22847(15) 0.42781(11) 0.46450(8) 0.0244(3) Uani 1 1 d . . . . .
H44 H 0.221447 0.360301 0.445894 0.029 Uiso 1 1 calc R . . . .
C45 C 0.33641(14) 0.47191(11) 0.50063(8) 0.0236(3) Uani 1 1 d . . . . .
H45 H 0.401500 0.433364 0.508056 0.028 Uiso 1 1 calc R . . . .
C46 C 0.34767(13) 0.57402(11) 0.52588(8) 0.0196(3) Uani 1 1 d . . . . .
H46 H 0.421259 0.601866 0.549650 0.024 Uiso 1 1 calc R . . . .
C47 C 0.27681(12) 0.81403(10) 0.47360(7) 0.0186(3) Uani 1 1 d . . . . .
C48 C 0.36391(13) 0.89183(10) 0.46980(8) 0.0199(3) Uani 1 1 d . . . . .
H48 H 0.428234 0.906275 0.504515 0.024 Uiso 1 1 calc R . . . .
C49 C 0.35818(14) 0.94862(11) 0.41606(8) 0.0226(3) Uani 1 1 d . . . . .
H49 H 0.417159 1.000284 0.416112 0.027 Uiso 1 1 calc R . . . .
C50 C 0.26501(14) 0.92812(11) 0.36285(8) 0.0226(3) Uani 1 1 d . . . . .
H50 H 0.259846 0.966401 0.327477 0.027 Uiso 1 1 calc R . . . .
C51 C 0.17964(14) 0.84966(12) 0.36317(8) 0.0242(3) Uani 1 1 d . . . . .
H51 H 0.117601 0.833914 0.327171 0.029 Uiso 1 1 calc R . . . .
C52 C 0.18640(13) 0.79432(11) 0.41719(8) 0.0230(3) Uani 1 1 d . . . . .
H52 H 0.128232 0.741689 0.415927 0.028 Uiso 1 1 calc R . . . .
C53 C 0.38410(13) 0.79157(10) 0.60064(8) 0.0198(3) Uani 1 1 d . . . . .
C54 C 0.37266(14) 0.83120(11) 0.67122(8) 0.0245(3) Uani 1 1 d . . . . .
H54 H 0.294809 0.841228 0.685714 0.029 Uiso 1 1 calc R . . . .
C55 C 0.47280(16) 0.85618(12) 0.72055(9) 0.0298(3) Uani 1 1 d . . . . .
H55 H 0.460750 0.881917 0.766825 0.036 Uiso 1 1 calc R . . . .
C56 C 0.59062(15) 0.84274(12) 0.70078(9) 0.0300(3) Uani 1 1 d . . . . .
H56 H 0.657680 0.858530 0.733600 0.036 Uiso 1 1 calc R . . . .
C57 C 0.60645(14) 0.80544(11) 0.63138(9) 0.0261(3) Uani 1 1 d . . . . .
H57 H 0.684797 0.796784 0.617273 0.031 Uiso 1 1 calc R . . . .
C58 C 0.50555(13) 0.78083(11) 0.58261(8) 0.0219(3) Uani 1 1 d . . . . .
H58 H 0.518650 0.756314 0.536288 0.026 Uiso 1 1 calc R . . . .
B1 B 0.26618(14) 0.75836(11) 0.54245(8) 0.0172(3) Uani 1 1 d . . . . .
O3 O 0.8149(3) 0.34600(14) 0.12321(10) 0.0581(6) Uani 0.873(3) 1 d D . P A 1
C59 C 0.7976(3) 0.3801(2) 0.05787(15) 0.0492(7) Uani 0.873(3) 1 d D . P A 1
H59A H 0.839965 0.445184 0.061129 0.059 Uiso 0.873(3) 1 calc R . P A 1
H59B H 0.711198 0.386048 0.046670 0.059 Uiso 0.873(3) 1 calc R . P A 1
C60 C 0.8461(2) 0.30818(18) 0.00134(12) 0.0413(5) Uani 0.873(3) 1 d D . P A 1
H60A H 0.834795 0.331680 -0.043039 0.050 Uiso 0.873(3) 1 calc R . P A 1
H60B H 0.932978 0.303925 0.011965 0.050 Uiso 0.873(3) 1 calc R . P A 1
O4 O 0.78444(16) 0.21242(12) -0.00430(8) 0.0450(4) Uani 0.873(3) 1 d D . P A 1
C61 C 0.8007(2) 0.17830(17) 0.06084(13) 0.0434(6) Uani 0.873(3) 1 d D . P A 1
H61A H 0.886739 0.170418 0.071457 0.052 Uiso 0.873(3) 1 calc R . P A 1
H61B H 0.756628 0.113828 0.057333 0.052 Uiso 0.873(3) 1 calc R . P A 1
C62 C 0.7551(3) 0.2501(2) 0.11929(15) 0.0507(7) Uani 0.873(3) 1 d D . P A 1
H62A H 0.667553 0.253664 0.110946 0.061 Uiso 0.873(3) 1 calc R . P A 1
H62B H 0.770740 0.226839 0.163458 0.061 Uiso 0.873(3) 1 calc R . P A 1
O3A O 0.8909(15) 0.3409(9) 0.1191(9) 0.064(3) Uani 0.127(3) 1 d D U P A 2
C59A C 0.8424(18) 0.3718(19) 0.0567(12) 0.065(3) Uani 0.127(3) 1 d D U P A 2
H59C H 0.873668 0.332667 0.016234 0.078 Uiso 0.127(3) 1 calc R . P A 2
H59D H 0.868347 0.441105 0.057611 0.078 Uiso 0.127(3) 1 calc R . P A 2
C60A C 0.7056(17) 0.3590(10) 0.0506(12) 0.064(3) Uani 0.127(3) 1 d D U P A 2
H60C H 0.673675 0.396183 0.091621 0.077 Uiso 0.127(3) 1 calc R . P A 2
H60D H 0.672755 0.383384 0.009451 0.077 Uiso 0.127(3) 1 calc R . P A 2
O4A O 0.6711(13) 0.2556(8) 0.0450(7) 0.065(3) Uani 0.127(3) 1 d D U P A 2
C61A C 0.7203(17) 0.2226(16) 0.1060(11) 0.063(3) Uani 0.127(3) 1 d D U P A 2
H61C H 0.696514 0.152411 0.102868 0.075 Uiso 0.127(3) 1 calc R . P A 2
H61D H 0.685828 0.258279 0.146728 0.075 Uiso 0.127(3) 1 calc R . P A 2
C62A C 0.8574(16) 0.2380(10) 0.1160(12) 0.063(3) Uani 0.127(3) 1 d D U P A 2
H62C H 0.886999 0.216751 0.159025 0.076 Uiso 0.127(3) 1 calc R . P A 2
H62D H 0.893371 0.198927 0.077178 0.076 Uiso 0.127(3) 1 calc R . P A 2
O5 O 0.53968(14) 0.00029(13) 0.07098(8) 0.0500(4) Uani 1 1 d . . . . .
C63 C 0.4436(2) 0.05797(19) 0.05173(13) 0.0528(5) Uani 1 1 d . . . . .
H63A H 0.443146 0.117598 0.086622 0.063 Uiso 1 1 calc R . . . .
H63B H 0.365834 0.020079 0.050465 0.063 Uiso 1 1 calc R . . . .
C64 C 0.5411(2) -0.08673(18) 0.01931(12) 0.0500(5) Uani 1 1 d . . . . .
H64A H 0.465252 -0.127376 0.017618 0.060 Uiso 1 1 calc R . . . .
H64B H 0.607987 -0.125519 0.031608 0.060 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'
B B 0.0090 0.0039 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0346
-1 -2 1 0.2225
-2 0 1 0.3200
0 -1 0 0.1350
0 1 0 0.1350
0 0 -1 0.0346
2 0 -1 0.3200
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 O2 87.16(4) . .
O1 Mn1 N1 108.17(5) . .
O1 Mn1 N2 97.14(4) . .
O1 Mn1 N3 174.37(5) . .
O1 Mn1 N4 95.94(5) . .
O2 Mn1 N1 94.41(4) . .
O2 Mn1 N2 109.94(4) . .
O2 Mn1 N3 90.62(5) . .
O2 Mn1 N4 171.96(5) . .
N2 Mn1 N1 145.70(4) . .
N3 Mn1 N1 77.15(5) . .
N3 Mn1 N2 78.76(5) . .
N3 Mn1 N4 86.94(5) . .
N4 Mn1 N1 77.58(5) . .
N4 Mn1 N2 77.10(5) . .
C1 O1 Mn1 110.46(8) . .
C2 O2 Mn1 111.43(9) . .
C15 N1 Mn1 108.51(8) . .
C15 N1 C28 111.53(11) . .
C15 N1 C29 113.88(12) . .
C28 N1 Mn1 99.94(8) . .
C28 N1 C29 111.19(11) . .
C29 N1 Mn1 110.90(9) . .
C21 N2 Mn1 101.04(8) . .
C21 N2 C22 112.25(11) . .
C21 N2 C32 110.19(11) . .
C22 N2 Mn1 107.66(8) . .
C22 N2 C32 113.57(11) . .
C32 N2 Mn1 111.43(9) . .
C23 N3 Mn1 120.77(9) . .
C23 N3 C27 121.94(12) . .
C27 N3 Mn1 117.16(10) . .
C16 N4 Mn1 121.29(10) . .
C20 N4 Mn1 117.77(10) . .
C20 N4 C16 120.94(12) . .
O1 C1 C2 115.87(12) . .
O1 C1 C6 123.18(13) . .
C6 C1 C2 120.94(14) . .
O2 C2 C1 114.35(12) . .
O2 C2 C3 124.58(13) . .
C3 C2 C1 121.07(13) . .
C2 C3 C4 116.45(14) . .
C2 C3 C7 120.74(13) . .
C4 C3 C7 122.79(13) . .
C3 C4 H4 118.3 . .
C5 C4 C3 123.35(14) . .
C5 C4 H4 118.3 . .
C4 C5 C6 118.57(14) . .
C4 C5 C11 123.14(14) . .
C6 C5 C11 118.29(14) . .
C1 C6 C5 119.56(14) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C3 C7 C8 110.27(13) . .
C9 C7 C3 109.73(13) . .
C9 C7 C8 109.17(14) . .
C10 C7 C3 111.72(13) . .
C10 C7 C8 108.26(13) . .
C10 C7 C9 107.61(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C5 C11 C12 109.22(13) . .
C5 C11 C14 109.19(14) . .
C13 C11 C5 112.89(14) . .
C13 C11 C12 108.09(16) . .
C13 C11 C14 108.38(14) . .
C14 C11 C12 109.00(16) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 H15A 108.9 . .
N1 C15 H15B 108.9 . .
N1 C15 C16 113.18(12) . .
H15A C15 H15B 107.8 . .
C16 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
N4 C16 C15 117.08(13) . .
N4 C16 C17 120.26(13) . .
C17 C16 C15 122.45(13) . .
C16 C17 H17 120.5 . .
C16 C17 C18 119.07(14) . .
C18 C17 H17 120.5 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.87(14) . .
C19 C18 H18 120.1 . .
C18 C19 H19 120.8 . .
C20 C19 C18 118.48(14) . .
C20 C19 H19 120.8 . .
N4 C20 C19 121.09(13) . .
N4 C20 C21 115.49(12) . .
C19 C20 C21 123.42(13) . .
N2 C21 C20 111.51(11) . .
N2 C21 H21A 109.3 . .
N2 C21 H21B 109.3 . .
C20 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
N2 C22 H22A 108.9 . .
N2 C22 H22B 108.9 . .
N2 C22 C23 113.53(12) . .
H22A C22 H22B 107.7 . .
C23 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
N3 C23 C22 116.83(12) . .
N3 C23 C24 119.94(13) . .
C24 C23 C22 123.01(13) . .
C23 C24 H24 120.7 . .
C23 C24 C25 118.68(14) . .
C25 C24 H24 120.7 . .
C24 C25 H25 119.9 . .
C26 C25 C24 120.19(14) . .
C26 C25 H25 119.9 . .
C25 C26 H26 120.7 . .
C27 C26 C25 118.69(14) . .
C27 C26 H26 120.7 . .
N3 C27 C26 120.37(14) . .
N3 C27 C28 116.16(12) . .
C26 C27 C28 123.47(13) . .
N1 C28 C27 110.55(11) . .
N1 C28 H28A 109.5 . .
N1 C28 H28B 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
N1 C29 H29 107.1 . .
N1 C29 C30 114.07(13) . .
N1 C29 C31 110.79(13) . .
C30 C29 H29 107.1 . .
C30 C29 C31 110.27(14) . .
C31 C29 H29 107.1 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N2 C32 H32 107.1 . .
N2 C32 C33 110.93(12) . .
N2 C32 C34 113.61(12) . .
C33 C32 H32 107.1 . .
C33 C32 C34 110.55(13) . .
C34 C32 H32 107.1 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 B1 121.79(13) . .
C40 C35 C36 115.55(13) . .
C40 C35 B1 122.30(13) . .
C35 C36 H36 118.7 . .
C37 C36 C35 122.67(15) . .
C37 C36 H36 118.7 . .
C36 C37 H37 120.0 . .
C38 C37 C36 120.05(15) . .
C38 C37 H37 120.0 . .
C37 C38 H38 120.4 . .
C37 C38 C39 119.12(14) . .
C39 C38 H38 120.4 . .
C38 C39 H39 120.0 . .
C38 C39 C40 120.03(15) . .
C40 C39 H39 120.0 . .
C35 C40 H40 118.7 . .
C39 C40 C35 122.53(14) . .
C39 C40 H40 118.7 . .
C42 C41 B1 121.14(12) . .
C46 C41 C42 114.66(13) . .
C46 C41 B1 124.19(12) . .
C41 C42 H42 118.5 . .
C43 C42 C41 122.99(14) . .
C43 C42 H42 118.5 . .
C42 C43 H43 119.9 . .
C44 C43 C42 120.30(14) . .
C44 C43 H43 119.9 . .
C43 C44 H44 120.6 . .
C43 C44 C45 118.73(14) . .
C45 C44 H44 120.6 . .
C44 C45 H45 119.9 . .
C44 C45 C46 120.17(14) . .
C46 C45 H45 119.9 . .
C41 C46 H46 118.5 . .
C45 C46 C41 123.04(14) . .
C45 C46 H46 118.5 . .
C48 C47 C52 114.64(13) . .
C48 C47 B1 124.27(12) . .
C52 C47 B1 120.59(12) . .
C47 C48 H48 118.6 . .
C49 C48 C47 122.86(14) . .
C49 C48 H48 118.6 . .
C48 C49 H49 119.9 . .
C50 C49 C48 120.17(14) . .
C50 C49 H49 119.9 . .
C49 C50 H50 120.6 . .
C49 C50 C51 118.87(14) . .
C51 C50 H50 120.6 . .
C50 C51 H51 119.9 . .
C50 C51 C52 120.16(14) . .
C52 C51 H51 119.9 . .
C47 C52 H52 118.4 . .
C51 C52 C47 123.22(14) . .
C51 C52 H52 118.4 . .
C54 C53 C58 114.95(13) . .
C54 C53 B1 123.34(13) . .
C58 C53 B1 121.71(13) . .
C53 C54 H54 118.5 . .
C55 C54 C53 122.91(15) . .
C55 C54 H54 118.5 . .
C54 C55 H55 119.9 . .
C56 C55 C54 120.21(16) . .
C56 C55 H55 119.9 . .
C55 C56 H56 120.6 . .
C57 C56 C55 118.88(15) . .
C57 C56 H56 120.6 . .
C56 C57 H57 119.8 . .
C56 C57 C58 120.31(15) . .
C58 C57 H57 119.8 . .
C53 C58 H58 118.6 . .
C57 C58 C53 122.72(15) . .
C57 C58 H58 118.6 . .
C35 B1 C41 109.92(11) . .
C35 B1 C47 107.04(11) . .
C47 B1 C41 109.81(11) . .
C53 B1 C35 107.69(11) . .
C53 B1 C41 110.70(11) . .
C53 B1 C47 111.59(11) . .
C62 O3 C59 110.7(2) . .
O3 C59 H59A 109.7 . .
O3 C59 H59B 109.7 . .
O3 C59 C60 109.6(2) . .
H59A C59 H59B 108.2 . .
C60 C59 H59A 109.7 . .
C60 C59 H59B 109.7 . .
C59 C60 H60A 109.6 . .
C59 C60 H60B 109.6 . .
H60A C60 H60B 108.1 . .
O4 C60 C59 110.4(2) . .
O4 C60 H60A 109.6 . .
O4 C60 H60B 109.6 . .
C61 O4 C60 109.48(17) . .
O4 C61 H61A 109.4 . .
O4 C61 H61B 109.4 . .
O4 C61 C62 111.2(2) . .
H61A C61 H61B 108.0 . .
C62 C61 H61A 109.4 . .
C62 C61 H61B 109.4 . .
O3 C62 C61 110.1(2) . .
O3 C62 H62A 109.6 . .
O3 C62 H62B 109.6 . .
C61 C62 H62A 109.6 . .
C61 C62 H62B 109.6 . .
H62A C62 H62B 108.1 . .
C62A O3A C59A 109.3(14) . .
O3A C59A H59C 109.6 . .
O3A C59A H59D 109.6 . .
O3A C59A C60A 110.4(15) . .
H59C C59A H59D 108.1 . .
C60A C59A H59C 109.6 . .
C60A C59A H59D 109.6 . .
C59A C60A H60C 110.1 . .
C59A C60A H60D 110.1 . .
H60C C60A H60D 108.4 . .
O4A C60A C59A 107.9(15) . .
O4A C60A H60C 110.1 . .
O4A C60A H60D 110.1 . .
C61A O4A C60A 108.5(13) . .
O4A C61A H61C 109.1 . .
O4A C61A H61D 109.1 . .
O4A C61A C62A 112.7(15) . .
H61C C61A H61D 107.8 . .
C62A C61A H61C 109.1 . .
C62A C61A H61D 109.1 . .
O3A C62A C61A 108.4(13) . .
O3A C62A H62C 110.0 . .
O3A C62A H62D 110.0 . .
C61A C62A H62C 110.0 . .
C61A C62A H62D 110.0 . .
H62C C62A H62D 108.4 . .
C63 O5 C64 109.37(17) . .
O5 C63 H63A 109.4 . .
O5 C63 H63B 109.4 . .
O5 C63 C64 111.03(18) . 2_655
H63A C63 H63B 108.0 . .
C64 C63 H63A 109.4 2_655 .
C64 C63 H63B 109.4 2_655 .
O5 C64 C63 110.0(2) . 2_655
O5 C64 H64A 109.7 . .
O5 C64 H64B 109.7 . .
C63 C64 H64A 109.7 2_655 .
C63 C64 H64B 109.7 2_655 .
H64A C64 H64B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8619(10) .
Mn1 O2 1.8619(10) .
Mn1 N1 2.3245(12) .
Mn1 N2 2.3134(12) .
Mn1 N3 2.0136(12) .
Mn1 N4 2.0348(12) .
O1 C1 1.3639(17) .
O2 C2 1.3630(17) .
N1 C15 1.4823(18) .
N1 C28 1.4858(18) .
N1 C29 1.5048(19) .
N2 C21 1.4853(18) .
N2 C22 1.4857(17) .
N2 C32 1.5069(17) .
N3 C23 1.3438(19) .
N3 C27 1.3453(18) .
N4 C16 1.3487(18) .
N4 C20 1.3452(19) .
C1 C2 1.410(2) .
C1 C6 1.380(2) .
C2 C3 1.396(2) .
C3 C4 1.407(2) .
C3 C7 1.539(2) .
C4 H4 0.9300 .
C4 C5 1.395(2) .
C5 C6 1.404(2) .
C5 C11 1.536(2) .
C6 H6 0.9300 .
C7 C8 1.541(2) .
C7 C9 1.536(2) .
C7 C10 1.526(2) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.543(2) .
C11 C13 1.531(2) .
C11 C14 1.537(3) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.512(2) .
C16 C17 1.385(2) .
C17 H17 0.9300 .
C17 C18 1.387(2) .
C18 H18 0.9300 .
C18 C19 1.391(2) .
C19 H19 0.9300 .
C19 C20 1.380(2) .
C20 C21 1.512(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.5201(19) .
C23 C24 1.389(2) .
C24 H24 0.9300 .
C24 C25 1.391(2) .
C25 H25 0.9300 .
C25 C26 1.388(2) .
C26 H26 0.9300 .
C26 C27 1.381(2) .
C27 C28 1.512(2) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29 0.9800 .
C29 C30 1.523(2) .
C29 C31 1.523(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32 0.9800 .
C32 C33 1.521(2) .
C32 C34 1.525(2) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.402(2) .
C35 C40 1.399(2) .
C35 B1 1.650(2) .
C36 H36 0.9300 .
C36 C37 1.395(2) .
C37 H37 0.9300 .
C37 C38 1.382(3) .
C38 H38 0.9300 .
C38 C39 1.388(2) .
C39 H39 0.9300 .
C39 C40 1.397(2) .
C40 H40 0.9300 .
C41 C42 1.407(2) .
C41 C46 1.402(2) .
C41 B1 1.651(2) .
C42 H42 0.9300 .
C42 C43 1.392(2) .
C43 H43 0.9300 .
C43 C44 1.383(2) .
C44 H44 0.9300 .
C44 C45 1.386(2) .
C45 H45 0.9300 .
C45 C46 1.396(2) .
C46 H46 0.9300 .
C47 C48 1.403(2) .
C47 C52 1.405(2) .
C47 B1 1.651(2) .
C48 H48 0.9300 .
C48 C49 1.399(2) .
C49 H49 0.9300 .
C49 C50 1.384(2) .
C50 H50 0.9300 .
C50 C51 1.384(2) .
C51 H51 0.9300 .
C51 C52 1.391(2) .
C52 H52 0.9300 .
C53 C54 1.404(2) .
C53 C58 1.413(2) .
C53 B1 1.648(2) .
C54 H54 0.9300 .
C54 C55 1.394(2) .
C55 H55 0.9300 .
C55 C56 1.390(3) .
C56 H56 0.9300 .
C56 C57 1.385(3) .
C57 H57 0.9300 .
C57 C58 1.393(2) .
C58 H58 0.9300 .
O3 C59 1.426(3) .
O3 C62 1.419(4) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.497(3) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 O4 1.422(3) .
O4 C61 1.421(3) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 C62 1.506(3) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
O3A C59A 1.425(10) .
O3A C62A 1.423(10) .
C59A H59C 0.9700 .
C59A H59D 0.9700 .
C59A C60A 1.498(10) .
C60A H60C 0.9700 .
C60A H60D 0.9700 .
C60A O4A 1.426(9) .
O4A C61A 1.418(10) .
C61A H61C 0.9700 .
C61A H61D 0.9700 .
C61A C62A 1.504(10) .
C62A H62C 0.9700 .
C62A H62D 0.9700 .
O5 C63 1.419(3) .
O5 C64 1.425(3) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 C64 1.512(3) 2_655
C64 H64A 0.9700 .
C64 H64B 0.9700 .
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_4
Mn1 O1 C1 C2 7.46(15) .
Mn1 O1 C1 C6 -171.45(12) .
Mn1 O2 C2 C1 -4.21(15) .
Mn1 O2 C2 C3 175.25(12) .
Mn1 N1 C15 C16 -15.42(14) .
Mn1 N1 C28 C27 -42.83(12) .
Mn1 N1 C29 C30 -166.90(11) .
Mn1 N1 C29 C31 67.97(14) .
Mn1 N2 C21 C20 -41.33(12) .
Mn1 N2 C22 C23 -13.23(14) .
Mn1 N2 C32 C33 67.60(13) .
Mn1 N2 C32 C34 -167.13(10) .
Mn1 N3 C23 C22 -14.06(16) .
Mn1 N3 C23 C24 171.06(10) .
Mn1 N3 C27 C26 -174.17(11) .
Mn1 N3 C27 C28 5.75(16) .
Mn1 N4 C16 C15 -9.44(17) .
Mn1 N4 C16 C17 175.59(10) .
Mn1 N4 C20 C19 -174.98(10) .
Mn1 N4 C20 C21 4.68(16) .
O1 Mn1 O2 C2 6.75(9) .
O1 C1 C2 O2 -2.21(19) .
O1 C1 C2 C3 178.31(13) .
O1 C1 C6 C5 -179.38(14) .
O2 Mn1 O1 C1 -7.82(9) .
O2 C2 C3 C4 -177.53(13) .
O2 C2 C3 C7 1.4(2) .
N1 Mn1 O1 C1 85.89(10) .
N1 Mn1 O2 C2 -101.27(9) .
N1 C15 C16 N4 17.08(18) .
N1 C15 C16 C17 -168.07(13) .
N2 Mn1 O1 C1 -117.57(9) .
N2 Mn1 O2 C2 103.31(9) .
N2 C22 C23 N3 18.31(18) .
N2 C22 C23 C24 -166.97(13) .
N3 Mn1 O2 C2 -178.43(9) .
N3 C23 C24 C25 3.6(2) .
N3 C27 C28 N1 29.80(17) .
N4 Mn1 O1 C1 164.74(9) .
N4 C16 C17 C18 0.7(2) .
N4 C20 C21 N2 28.83(17) .
C1 C2 C3 C4 1.9(2) .
C1 C2 C3 C7 -179.21(14) .
C2 C1 C6 C5 1.8(2) .
C2 C3 C4 C5 -0.2(2) .
C2 C3 C7 C8 -59.42(19) .
C2 C3 C7 C9 60.86(19) .
C2 C3 C7 C10 -179.87(14) .
C3 C4 C5 C6 -0.8(2) .
C3 C4 C5 C11 179.32(15) .
C4 C3 C7 C8 119.40(16) .
C4 C3 C7 C9 -120.31(16) .
C4 C3 C7 C10 -1.0(2) .
C4 C5 C6 C1 0.0(2) .
C4 C5 C11 C12 -124.32(18) .
C4 C5 C11 C13 -4.0(2) .
C4 C5 C11 C14 116.58(17) .
C6 C1 C2 O2 176.72(13) .
C6 C1 C2 C3 -2.8(2) .
C6 C5 C11 C12 55.8(2) .
C6 C5 C11 C13 176.03(15) .
C6 C5 C11 C14 -63.34(19) .
C7 C3 C4 C5 -179.04(15) .
C11 C5 C6 C1 179.88(14) .
C15 N1 C28 C27 71.73(15) .
C15 N1 C29 C30 70.37(16) .
C15 N1 C29 C31 -54.76(17) .
C15 C16 C17 C18 -173.96(14) .
C16 N4 C20 C19 5.8(2) .
C16 N4 C20 C21 -174.57(12) .
C16 C17 C18 C19 3.1(2) .
C17 C18 C19 C20 -2.5(2) .
C18 C19 C20 N4 -1.8(2) .
C18 C19 C20 C21 178.53(13) .
C19 C20 C21 N2 -151.52(13) .
C20 N4 C16 C15 169.78(12) .
C20 N4 C16 C17 -5.2(2) .
C21 N2 C22 C23 -123.56(13) .
C21 N2 C32 C33 178.91(12) .
C21 N2 C32 C34 -55.82(16) .
C22 N2 C21 C20 73.11(15) .
C22 N2 C32 C33 -54.18(16) .
C22 N2 C32 C34 71.09(16) .
C22 C23 C24 C25 -170.98(14) .
C23 N3 C27 C26 1.6(2) .
C23 N3 C27 C28 -178.44(12) .
C23 C24 C25 C26 0.3(2) .
C24 C25 C26 C27 -3.1(2) .
C25 C26 C27 N3 2.2(2) .
C25 C26 C27 C28 -177.67(14) .
C26 C27 C28 N1 -150.28(14) .
C27 N3 C23 C22 170.28(12) .
C27 N3 C23 C24 -4.6(2) .
C28 N1 C15 C16 -124.55(13) .
C28 N1 C29 C30 -56.64(17) .
C28 N1 C29 C31 178.23(13) .
C29 N1 C15 C16 108.61(14) .
C29 N1 C28 C27 -159.98(12) .
C32 N2 C21 C20 -159.25(12) .
C32 N2 C22 C23 110.62(13) .
C35 C36 C37 C38 -1.5(3) .
C36 C35 C40 C39 -1.6(2) .
C36 C35 B1 C41 -149.51(14) .
C36 C35 B1 C47 -30.30(17) .
C36 C35 B1 C53 89.81(16) .
C36 C37 C38 C39 -0.4(3) .
C37 C38 C39 C40 1.2(3) .
C38 C39 C40 C35 -0.2(2) .
C40 C35 C36 C37 2.5(2) .
C40 C35 B1 C41 37.75(18) .
C40 C35 B1 C47 156.96(13) .
C40 C35 B1 C53 -82.93(16) .
C41 C42 C43 C44 1.2(2) .
C42 C41 C46 C45 2.3(2) .
C42 C41 B1 C35 43.91(18) .
C42 C41 B1 C47 -73.59(16) .
C42 C41 B1 C53 162.76(13) .
C42 C43 C44 C45 1.8(2) .
C43 C44 C45 C46 -2.6(2) .
C44 C45 C46 C41 0.5(2) .
C46 C41 C42 C43 -3.2(2) .
C46 C41 B1 C35 -137.33(14) .
C46 C41 B1 C47 105.17(15) .
C46 C41 B1 C53 -18.48(19) .
C47 C48 C49 C50 -1.2(2) .
C48 C47 C52 C51 -2.7(2) .
C48 C47 B1 C35 107.77(14) .
C48 C47 B1 C41 -132.95(13) .
C48 C47 B1 C53 -9.82(18) .
C48 C49 C50 C51 -1.2(2) .
C49 C50 C51 C52 1.5(2) .
C50 C51 C52 C47 0.5(2) .
C52 C47 C48 C49 3.0(2) .
C52 C47 B1 C35 -63.65(16) .
C52 C47 B1 C41 55.64(17) .
C52 C47 B1 C53 178.77(13) .
C53 C54 C55 C56 0.3(3) .
C54 C53 C58 C57 1.4(2) .
C54 C53 B1 C35 7.98(19) .
C54 C53 B1 C41 -112.21(15) .
C54 C53 B1 C47 125.17(14) .
C54 C55 C56 C57 0.8(3) .
C55 C56 C57 C58 -0.8(2) .
C56 C57 C58 C53 -0.4(2) .
C58 C53 C54 C55 -1.4(2) .
C58 C53 B1 C35 -172.74(12) .
C58 C53 B1 C41 67.07(17) .
C58 C53 B1 C47 -55.55(17) .
B1 C35 C36 C37 -170.74(14) .
B1 C35 C40 C39 171.55(14) .
B1 C41 C42 C43 175.72(13) .
B1 C41 C46 C45 -176.50(13) .
B1 C47 C48 C49 -168.89(13) .
B1 C47 C52 C51 169.54(14) .
B1 C53 C54 C55 177.93(14) .
B1 C53 C58 C57 -177.91(13) .
O3 C59 C60 O4 59.6(3) .
C59 O3 C62 C61 56.8(3) .
C59 C60 O4 C61 -59.0(3) .
C60 O4 C61 C62 57.4(3) .
O4 C61 C62 O3 -56.6(3) .
C62 O3 C59 C60 -58.5(3) .
O3A C59A C60A O4A -63(2) .
C59A O3A C62A C61A -57(2) .
C59A C60A O4A C61A 60(2) .
C60A O4A C61A C62A -59(2) .
O4A C61A C62A O3A 58(2) .
C62A O3A C59A C60A 62(2) .
C63 O5 C64 C63 57.8(3) 2_655
C64 O5 C63 C64 -58.5(3) 2_655
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0031 -0.0231 1.0034 -0.0019 0.0795 -0.0139
-1.0049 -2.0032 0.8886 -0.2024 -0.0090 -0.1850
-1.9968 -0.0097 1.0231 0.0378 0.0106 -0.2840
-0.0042 -0.9915 -0.0629 -0.1099 -0.0270 -0.0180
0.0042 0.9915 0.0629 0.1099 0.0270 0.0180
-0.0031 0.0231 -1.0034 0.0019 -0.0795 0.0139
1.9968 0.0097 -1.0231 -0.0378 -0.0106 0.2840
