#------------------------------------------------------------------------------
#$Date: 2021-09-21 01:59:05 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708355.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_7708355
loop_
_publ_author_name
'Kelly, John A.'
'Gramüller, Johannes'
'Gschwind, Ruth M.'
'Wolf, Robert'
_publ_section_title
;
 Low-oxidation state cobalt--magnesium complexes: ion-pairing and
 reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02621F
_journal_year                    2021
_chemical_formula_moiety         'C16 H24 Co, C46 H63 Mg N8'
_chemical_formula_sum            'C62 H87 Co Mg N8'
_chemical_formula_weight         1027.63
_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
_audit_creation_date             2021-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                103.677(3)
_cell_angle_beta                 104.369(3)
_cell_angle_gamma                94.547(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8784(4)
_cell_length_b                   16.6782(6)
_cell_length_c                   16.6923(7)
_cell_measurement_reflns_used    21309
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.8310
_cell_measurement_theta_min      4.2360
_cell_volume                     2819.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  -2.00   1.00    4.58    --  -42.29 125.00 -60.00   96
  2  ω     14.00 114.00   1.00    4.58    --   42.29  57.00-120.00  100
  3  ω    -30.00  70.00   1.00    4.58    --   42.29 -57.00  90.00  100
  4  ω    -32.00  67.00   1.00    4.58    --   42.29 -37.00 -60.00   99
  5  ω     24.00 109.00   1.00   18.33    --  106.40 -94.00   0.00   85
  6  ω     33.00  77.00   1.00   18.33    --  106.40 -45.00  90.00   44
  7  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00   0.00   39
  8  ω     33.00 121.00   1.00   18.33    --  106.40-125.00-120.00   88
  9  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00  30.00   39
 10  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00-180.00   39
 11  ω     24.00 109.00   1.00   18.33    --  106.40 -94.00  30.00   85
 12  ω     30.00 139.00   1.00   18.33    --  106.40 -77.00  60.00  109
 13  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00 -30.00   39
 14  ω     33.00 121.00   1.00   18.33    --  106.40-125.00   0.00   88
 15  ω     77.00 158.00   1.00   18.33    --  106.40  61.00 -90.00   81
 16  ω     30.00 139.00   1.00   18.33    --  106.40 -77.00 -90.00  109
 17  ω     73.00 158.00   1.00   18.33    --  106.40 125.00-180.00   85
 18  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00  90.00   39
 19  ω     54.00 158.00   1.00   18.33    --  106.40  15.00-120.00  104
 20  ω     25.00 158.00   1.00   18.33    --  106.40 -15.00-150.00  133
 21  ω     24.00 109.00   1.00   18.33    --  106.40 -94.00-120.00   85
 22  ω     33.00 121.00   1.00   18.33    --  106.40-125.00 150.00   88
 23  ω   -118.00 -10.00   1.00    4.58    --  -42.29 -77.00 120.00  108
 24  ω    -32.00  67.00   1.00    4.58    --   42.29 -37.00-180.00   99
 25  ω     14.00 114.00   1.00    4.58    --   42.29  57.00 -30.00  100
 26  ω     14.00 114.00   1.00    4.58    --   42.29  57.00  60.00  100
 27  ω     14.00 114.00   1.00    4.58    --   42.29  57.00 150.00  100
 28  ω     81.00 158.00   1.00   18.33    --  106.40  45.00 -30.00   77
 29  ω     78.00 158.00   1.00   18.33    --  106.40  30.00  30.00   80
 30  ω     81.00 158.00   1.00   18.33    --  106.40  45.00  90.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1149045000
_diffrn_orient_matrix_UB_12      0.0522260000
_diffrn_orient_matrix_UB_13      0.0729102000
_diffrn_orient_matrix_UB_21      -0.0605430000
_diffrn_orient_matrix_UB_22      -0.0247069000
_diffrn_orient_matrix_UB_23      0.0665315000
_diffrn_orient_matrix_UB_31      0.0705141000
_diffrn_orient_matrix_UB_32      -0.0767973000
_diffrn_orient_matrix_UB_33      -0.0046174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.011
_diffrn_reflns_theta_min         3.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
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            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0324
_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)+(0.0474P)²+0.8083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10846
_reflns_number_total             11287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02621f2.cif
_cod_data_source_block           pbar
_cod_original_cell_volume        2819.80(19)
_cod_database_code               7708355
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C126 H174 Co2 Mg2 N14 '
_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 99.96
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C48(H48), C45(H45), C52(H52), C44(H44), C53(H53), C49(H49), C57(H57), C56(H56)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C22(H22a,H22b), C12(H12a,H12b), C51(H51a,H51b), C50(H50a,
 H50b), C47(H47a,H47b), C46(H46a,H46b), C24(H24a,H24b), C58(H58a,H58b),
 C54(H54a,H54b), C55(H55a,H55b), C59(H59a,H59b)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C2(H2), C34(H34), C8(H8), C41(H41), C32(H32), C10(H10), C27(H27),
 C39(H39), C33(H33), C40(H40), C28(H28), C35(H35), C29(H29), C20(H20), C26(H26),
  C9(H9), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C13(H13a,H13b,H13c), C36(H36a,H36b,H36c), C5(H5a,H5b,H5c),
 C43(H43a,H43b,H43c), C15(H15a,H15b,H15c), C30(H30a,H30b,H30c), C23(H23a,H23b,
 H23c), C37(H37a,H37b,H37c), C31(H31a,H31b,H31c), C42(H42a,H42b,H42c), C25(H25a,
 H25b,H25c)
;
_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.746
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
Co1 Co 0.85340(2) 0.34029(2) 0.73164(2) 0.02004(6) Uani 1 1 d . . . . .
Mg1 Mg 0.61221(4) 0.80704(2) 0.76477(3) 0.01673(9) Uani 1 1 d . . . . .
N1 N 0.70139(10) 0.85146(6) 0.89872(7) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.75793(10) 0.89030(7) 0.74605(7) 0.0182(2) Uani 1 1 d . . . . .
N7 N 0.46430(10) 0.88069(7) 0.73040(7) 0.0202(2) Uani 1 1 d . . . . .
N5 N 0.47362(11) 0.71518(7) 0.78634(7) 0.0220(2) Uani 1 1 d . . . . .
N4 N 0.66811(12) 0.53676(8) 0.43947(8) 0.0285(3) Uani 1 1 d . . . . .
N8 N 0.19475(12) 1.04257(7) 0.68391(8) 0.0282(3) Uani 1 1 d . . . . .
N6 N 0.26254(11) 0.57594(7) 0.89965(8) 0.0261(2) Uani 1 1 d . . . . .
N3 N 0.62395(11) 0.70719(7) 0.65712(7) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.77129(11) 0.92698(8) 0.93507(8) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.68406(12) 0.80343(7) 0.95716(8) 0.0179(2) Uani 1 1 d . . . . .
C38 C 0.47579(12) 0.95789(8) 0.78309(8) 0.0214(3) Uani 1 1 d . . . . .
H38 H 0.546115 0.974446 0.831291 0.026 Uiso 1 1 calc R . . . .
C3 C 0.81379(12) 0.96123(8) 0.80313(8) 0.0191(2) Uani 1 1 d . . . . .
C16 C 0.78252(13) 0.87300(8) 0.66335(8) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.81208(12) 0.97971(8) 0.88974(8) 0.0193(2) Uani 1 1 d . . . . .
H2 H 0.842331 1.034734 0.921238 0.023 Uiso 1 1 calc R . . . .
C00H C 0.32848(12) 0.61810(8) 0.85996(8) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.76800(12) 0.74549(8) 0.97310(8) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.58232(12) 0.81166(8) 0.99537(8) 0.0192(2) Uani 1 1 d . . . . .
C34 C 0.27774(13) 0.67977(9) 0.82181(9) 0.0251(3) Uani 1 1 d . . . . .
H34 H 0.194120 0.689531 0.819592 0.030 Uiso 1 1 calc R . . . .
C8 C 0.56849(14) 0.76308(8) 1.05084(9) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.501184 0.767693 1.076005 0.029 Uiso 1 1 calc R . . . .
C41 C 0.36106(12) 0.86046(8) 0.66110(9) 0.0218(3) Uani 1 1 d . . . . .
H41 H 0.350113 0.807951 0.623243 0.026 Uiso 1 1 calc R . . . .
C32 C 0.51792(13) 0.65264(8) 0.81830(9) 0.0221(3) Uani 1 1 d . . . . .
H32 H 0.599542 0.641676 0.815694 0.027 Uiso 1 1 calc R . . . .
C17 C 0.87170(13) 0.81853(9) 0.64829(9) 0.0256(3) Uani 1 1 d . . . . .
C00P C 0.28246(12) 0.99125(8) 0.69826(9) 0.0217(3) Uani 1 1 d . . . . .
C48 C 0.91511(13) 0.23487(8) 0.67453(9) 0.0246(3) Uani 1 1 d . . . . .
H48 H 0.898383 0.186344 0.695888 0.030 Uiso 1 1 calc R . . . .
C21 C 0.71327(13) 0.90375(8) 0.59705(9) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.75227(13) 0.69926(8) 1.03023(9) 0.0250(3) Uani 1 1 d . . . . .
H10 H 0.808868 0.662015 1.042464 0.030 Uiso 1 1 calc R . . . .
C27 C 0.57826(13) 0.65619(9) 0.50301(9) 0.0253(3) Uani 1 1 d . . . . .
H27 H 0.537104 0.662738 0.449522 0.030 Uiso 1 1 calc R . . . .
C39 C 0.39131(13) 1.01344(8) 0.77057(9) 0.0235(3) Uani 1 1 d . . . . .
H39 H 0.405431 1.065623 0.809483 0.028 Uiso 1 1 calc R . . . .
C4 C 0.81579(13) 0.95965(8) 1.03203(8) 0.0217(3) Uani 1 1 d . . . . .
H4A H 0.742803 0.968669 1.053818 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.872504 1.011338 1.047541 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.860196 0.919627 1.056061 0.033 Uiso 1 1 calc GR . . . .
C33 C 0.45261(13) 0.60403(8) 0.85423(9) 0.0219(3) Uani 1 1 d . . . . .
H33 H 0.489837 0.561929 0.874778 0.026 Uiso 1 1 calc R . . . .
C14 C 0.87342(13) 0.73156(8) 0.92903(9) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.839418 0.730441 0.869208 0.030 Uiso 1 1 calc R . . . .
H14B H 0.898192 0.677289 0.930895 0.030 Uiso 1 1 calc R . . . .
C22 C 0.61910(13) 0.96410(9) 0.61052(9) 0.0262(3) Uani 1 1 d . . . . .
H22A H 0.622827 0.980349 0.670939 0.031 Uiso 1 1 calc R . . . .
H22B H 0.533030 0.936097 0.579107 0.031 Uiso 1 1 calc R . . . .
C40 C 0.27125(13) 0.91120(8) 0.64219(8) 0.0228(3) Uani 1 1 d . . . . .
H40 H 0.203188 0.893111 0.592701 0.027 Uiso 1 1 calc R . . . .
C28 C 0.70151(15) 0.58270(9) 0.59325(9) 0.0270(3) Uani 1 1 d . . . . .
H28 H 0.745510 0.538529 0.601943 0.032 Uiso 1 1 calc R . . . .
C45 C 0.83707(14) 0.36673(9) 0.61715(9) 0.0262(3) Uani 1 1 d . . . . .
H45 H 0.755552 0.385412 0.594400 0.031 Uiso 1 1 calc R . . . .
C52 C 0.86912(14) 0.31769(9) 0.84828(9) 0.0269(3) Uani 1 1 d . . . . .
H52 H 0.941081 0.287915 0.865621 0.032 Uiso 1 1 calc R . . . .
C13 C 0.36868(13) 0.86328(9) 1.00513(10) 0.0279(3) Uani 1 1 d . . . . .
H13A H 0.325733 0.806904 0.981471 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.312856 0.900644 0.985554 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.390961 0.876436 1.066607 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.13958(14) 0.59718(9) 0.91078(10) 0.0288(3) Uani 1 1 d . . . . .
H36A H 0.148434 0.655766 0.937667 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.111850 0.565945 0.946211 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.077310 0.583854 0.855798 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.88772(14) 1.02894(9) 0.77938(9) 0.0265(3) Uani 1 1 d . . . . .
H5A H 0.935704 1.003855 0.741454 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.945491 1.065648 0.830380 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.828702 1.060122 0.751270 0.040 Uiso 1 1 calc GR . . . .
C016 C 0.64921(13) 0.58955(8) 0.50921(9) 0.0238(3) Uani 1 1 d . . . . .
C44 C 0.92608(14) 0.42918(9) 0.68339(9) 0.0263(3) Uani 1 1 d . . . . .
H44 H 0.896755 0.483466 0.697885 0.032 Uiso 1 1 calc R . . . .
C12 C 0.49026(13) 0.87261(8) 0.97614(9) 0.0229(3) Uani 1 1 d . . . . .
H12A H 0.465535 0.866182 0.914738 0.027 Uiso 1 1 calc R . . . .
H12B H 0.535289 0.928814 1.003502 0.027 Uiso 1 1 calc R . . . .
C35 C 0.35229(13) 0.72526(9) 0.78802(9) 0.0249(3) Uani 1 1 d . . . . .
H35 H 0.316474 0.766172 0.764471 0.030 Uiso 1 1 calc R . . . .
C29 C 0.68718(14) 0.64144(9) 0.66206(9) 0.0268(3) Uani 1 1 d . . . . .
H29 H 0.724068 0.635377 0.716468 0.032 Uiso 1 1 calc R . . . .
C20 C 0.73157(15) 0.87651(10) 0.51548(9) 0.0313(3) Uani 1 1 d . . . . .
H20 H 0.685301 0.895768 0.470821 0.038 Uiso 1 1 calc R . . . .
C53 C 0.90829(14) 0.40344(9) 0.85833(9) 0.0269(3) Uani 1 1 d . . . . .
H53 H 1.000729 0.422091 0.882498 0.032 Uiso 1 1 calc R . . . .
C49 C 1.02070(13) 0.29519(9) 0.72860(9) 0.0250(3) Uani 1 1 d . . . . .
H49 H 1.062493 0.280787 0.781422 0.030 Uiso 1 1 calc R . . . .
C26 C 0.57037(13) 0.71124(8) 0.57634(9) 0.0252(3) Uani 1 1 d . . . . .
H26 H 0.524242 0.755008 0.569851 0.030 Uiso 1 1 calc R . . . .
C9 C 0.65364(14) 0.70792(9) 1.06908(9) 0.0274(3) Uani 1 1 d . . . . .
H9 H 0.644518 0.676843 1.107297 0.033 Uiso 1 1 calc R . . . .
C57 C 0.66356(13) 0.29583(10) 0.70915(10) 0.0308(3) Uani 1 1 d . . . . .
H57 H 0.617761 0.269884 0.648814 0.037 Uiso 1 1 calc R . . . .
C51 C 1.06902(15) 0.43252(9) 0.69484(10) 0.0316(3) Uani 1 1 d . . . . .
H51A H 1.114713 0.473959 0.747608 0.038 Uiso 1 1 calc R . . . .
H51B H 1.090679 0.449371 0.647667 0.038 Uiso 1 1 calc R . . . .
C43 C 0.08382(14) 1.01714(10) 0.60884(10) 0.0293(3) Uani 1 1 d . . . . .
H43A H 0.112210 1.007341 0.557772 0.044 Uiso 1 1 calc GR . . . .
H43B H 0.030721 1.060475 0.609440 0.044 Uiso 1 1 calc GR . . . .
H43C H 0.035432 0.966869 0.609855 0.044 Uiso 1 1 calc GR . . . .
C56 C 0.68484(14) 0.38399(10) 0.73284(10) 0.0323(3) Uani 1 1 d . . . . .
H56 H 0.652024 0.407966 0.684878 0.039 Uiso 1 1 calc R . . . .
C50 C 1.11195(14) 0.34739(9) 0.69799(10) 0.0309(3) Uani 1 1 d . . . . .
H50A H 1.114972 0.317460 0.641285 0.037 Uiso 1 1 calc R . . . .
H50B H 1.197667 0.355922 0.736482 0.037 Uiso 1 1 calc R . . . .
C47 C 0.87427(14) 0.21849(9) 0.57797(9) 0.0283(3) Uani 1 1 d . . . . .
H47A H 0.788855 0.186637 0.555316 0.034 Uiso 1 1 calc R . . . .
H47B H 0.932428 0.185649 0.553744 0.034 Uiso 1 1 calc R . . . .
C15 C 0.99320(13) 0.79727(9) 0.96795(11) 0.0303(3) Uani 1 1 d . . . . .
H15A H 1.058488 0.780891 0.940520 0.045 Uiso 1 1 calc GR . . . .
H15B H 1.024052 0.802104 1.028236 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.972281 0.850075 0.959524 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.88700(16) 0.79354(10) 0.56613(10) 0.0331(3) Uani 1 1 d . . . . .
H18 H 0.945403 0.757316 0.555700 0.040 Uiso 1 1 calc R . . . .
C46 C 0.87442(15) 0.30049(9) 0.55153(9) 0.0297(3) Uani 1 1 d . . . . .
H46A H 0.959140 0.318837 0.547707 0.036 Uiso 1 1 calc R . . . .
H46B H 0.814110 0.291893 0.495582 0.036 Uiso 1 1 calc R . . . .
C30 C 0.60854(15) 0.54283(11) 0.35368(9) 0.0344(3) Uani 1 1 d . . . . .
H30A H 0.519512 0.519526 0.336870 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.650585 0.512619 0.314421 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.616051 0.600362 0.352896 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.64528(15) 1.04242(10) 0.58139(10) 0.0327(3) Uani 1 1 d . . . . .
H23A H 0.640774 1.026880 0.521452 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.729233 1.071533 0.613628 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.582279 1.078068 0.590785 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.31177(17) 0.50725(10) 0.92987(12) 0.0382(4) Uani 1 1 d . . . . .
H37A H 0.341376 0.472015 0.886326 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.244902 0.475539 0.942535 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.381713 0.528571 0.980822 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.95207(14) 0.78821(9) 0.71984(10) 0.0295(3) Uani 1 1 d . . . . .
H24A H 0.980059 0.736533 0.695189 0.035 Uiso 1 1 calc R . . . .
H24B H 0.899317 0.776326 0.755912 0.035 Uiso 1 1 calc R . . . .
C19 C 0.81694(17) 0.82159(10) 0.49976(10) 0.0359(4) Uani 1 1 d . . . . .
H19 H 0.827127 0.803679 0.444948 0.043 Uiso 1 1 calc R . . . .
C58 C 0.64313(16) 0.24610(11) 0.77077(11) 0.0377(4) Uani 1 1 d . . . . .
H58A H 0.648588 0.187967 0.746835 0.045 Uiso 1 1 calc R . . . .
H58B H 0.558019 0.249455 0.778489 0.045 Uiso 1 1 calc R . . . .
C31 C 0.72824(18) 0.46308(10) 0.44681(11) 0.0374(4) Uani 1 1 d . . . . .
H31A H 0.809058 0.479099 0.490030 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.742000 0.436381 0.392785 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.673383 0.425090 0.462463 0.056 Uiso 1 1 calc GR . . . .
C54 C 0.82514(16) 0.47073(10) 0.87449(11) 0.0361(3) Uani 1 1 d . . . . .
H54A H 0.858734 0.520006 0.860979 0.043 Uiso 1 1 calc R . . . .
H54B H 0.827265 0.485809 0.934669 0.043 Uiso 1 1 calc R . . . .
C55 C 0.68624(16) 0.44051(11) 0.81951(11) 0.0397(4) Uani 1 1 d . . . . .
H55A H 0.640179 0.410127 0.848623 0.048 Uiso 1 1 calc R . . . .
H55B H 0.643688 0.488050 0.811167 0.048 Uiso 1 1 calc R . . . .
C59 C 0.74400(16) 0.27911(11) 0.85836(10) 0.0359(3) Uani 1 1 d . . . . .
H59A H 0.711341 0.320673 0.895752 0.043 Uiso 1 1 calc R . . . .
H59B H 0.759943 0.233628 0.884772 0.043 Uiso 1 1 calc R . . . .
C42 C 0.21196(16) 1.12558(9) 0.74171(11) 0.0354(4) Uani 1 1 d . . . . .
H42A H 0.215459 1.120977 0.798456 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.141268 1.153643 0.722165 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.290508 1.156860 0.742614 0.053 Uiso 1 1 calc GR . . . .
C25 C 1.07029(16) 0.85133(11) 0.77565(11) 0.0384(4) Uani 1 1 d . . . . .
H25A H 1.121862 0.864592 0.740174 0.058 Uiso 1 1 calc GR . . . .
H25B H 1.119771 0.827654 0.817979 0.058 Uiso 1 1 calc GR . . . .
H25C H 1.043172 0.901204 0.803708 0.058 Uiso 1 1 calc GR . . . .
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 -9 0.0799
-1 -7 10 0.0440
2 -10 6 0.0610
2 5 -10 0.1000
-4 -2 10 0.1106
-5 7 4 0.2243
-4 0 -6 0.1328
-3 -3 -7 0.1497
5 -5 4 0.0581
1 6 6 0.1593
-3 -9 7 0.0338
2 10 -5 0.1182
7 2 -6 0.1218
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 Co1 C44 103.27(6) . . ?
C48 Co1 C57 99.95(6) . . ?
C45 Co1 C48 83.62(6) . . ?
C45 Co1 C52 178.12(6) . . ?
C45 Co1 C44 40.75(6) . . ?
C45 Co1 C53 137.61(6) . . ?
C45 Co1 C49 91.47(6) . . ?
C45 Co1 C57 96.53(6) . . ?
C52 Co1 C48 98.21(6) . . ?
C52 Co1 C44 137.97(6) . . ?
C52 Co1 C53 40.69(6) . . ?
C52 Co1 C57 83.60(6) . . ?
C44 Co1 C57 126.53(6) . . ?
C53 Co1 C48 127.52(6) . . ?
C53 Co1 C44 98.88(6) . . ?
C53 Co1 C57 103.81(6) . . ?
C49 Co1 C48 40.85(6) . . ?
C49 Co1 C52 89.65(6) . . ?
C49 Co1 C44 83.82(6) . . ?
C49 Co1 C53 96.77(6) . . ?
C49 Co1 C57 138.79(6) . . ?
C56 Co1 C48 138.29(6) . . ?
C56 Co1 C45 88.03(6) . . ?
C56 Co1 C52 90.87(6) . . ?
C56 Co1 C44 96.29(6) . . ?
C56 Co1 C53 84.13(6) . . ?
C56 Co1 C49 179.07(6) . . ?
C56 Co1 C57 40.56(7) . . ?
N1 Mg1 N2 87.69(4) . . ?
N1 Mg1 N7 108.54(4) . . ?
N1 Mg1 N5 91.08(4) . . ?
N1 Mg1 N3 138.15(5) . . ?
N2 Mg1 N5 175.60(5) . . ?
N2 Mg1 N3 92.07(4) . . ?
N7 Mg1 N2 93.25(4) . . ?
N7 Mg1 N5 91.14(4) . . ?
N7 Mg1 N3 113.25(5) . . ?
N3 Mg1 N5 86.02(4) . . ?
C1 N1 Mg1 122.93(8) . . ?
C1 N1 C6 115.39(10) . . ?
C6 N1 Mg1 121.59(8) . . ?
C3 N2 Mg1 122.78(9) . . ?
C3 N2 C16 118.63(11) . . ?
C16 N2 Mg1 118.06(8) . . ?
C38 N7 Mg1 116.92(8) . . ?
C41 N7 Mg1 128.12(9) . . ?
C41 N7 C38 114.94(11) . . ?
C32 N5 Mg1 118.70(9) . . ?
C32 N5 C35 114.49(11) . . ?
C35 N5 Mg1 125.24(9) . . ?
C016 N4 C30 121.08(12) . . ?
C016 N4 C31 120.85(12) . . ?
C30 N4 C31 117.09(12) . . ?
C00P N8 C43 120.63(12) . . ?
C00P N8 C42 120.32(12) . . ?
C42 N8 C43 119.01(11) . . ?
C00H N6 C36 120.84(12) . . ?
C00H N6 C37 120.31(12) . . ?
C37 N6 C36 118.83(12) . . ?
C29 N3 Mg1 126.27(10) . . ?
C29 N3 C26 114.33(12) . . ?
C26 N3 Mg1 119.29(9) . . ?
N1 C1 C2 124.59(12) . . ?
N1 C1 C4 120.04(11) . . ?
C2 C1 C4 115.34(11) . . ?
C11 C6 N1 118.66(11) . . ?
C11 C6 C7 120.40(11) . . ?
C7 C6 N1 120.90(11) . . ?
N7 C38 H38 117.6 . . ?
N7 C38 C39 124.75(12) . . ?
C39 C38 H38 117.6 . . ?
N2 C3 C2 123.61(11) . . ?
N2 C3 C5 121.36(12) . . ?
C2 C3 C5 115.02(11) . . ?
C17 C16 N2 117.84(12) . . ?
C21 C16 N2 121.59(12) . . ?
C21 C16 C17 120.39(13) . . ?
C1 C2 C3 129.20(12) . . ?
C1 C2 H2 115.4 . . ?
C3 C2 H2 115.4 . . ?
N6 C00H C34 122.02(12) . . ?
N6 C00H C33 122.47(12) . . ?
C33 C00H C34 115.50(12) . . ?
C6 C11 C14 121.68(12) . . ?
C10 C11 C6 118.89(12) . . ?
C10 C11 C14 119.43(12) . . ?
C6 C7 C12 120.12(11) . . ?
C8 C7 C6 118.84(12) . . ?
C8 C7 C12 121.04(12) . . ?
C00H C34 H34 120.1 . . ?
C35 C34 C00H 119.74(12) . . ?
C35 C34 H34 120.1 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.98(13) . . ?
C9 C8 H8 119.5 . . ?
N7 C41 H41 117.4 . . ?
N7 C41 C40 125.12(12) . . ?
C40 C41 H41 117.4 . . ?
N5 C32 H32 117.3 . . ?
N5 C32 C33 125.35(12) . . ?
C33 C32 H32 117.3 . . ?
C16 C17 C24 121.21(13) . . ?
C18 C17 C16 119.01(14) . . ?
C18 C17 C24 119.77(13) . . ?
N8 C00P C39 122.40(13) . . ?
N8 C00P C40 122.02(12) . . ?
C40 C00P C39 115.58(12) . . ?
Co1 C48 H48 114.9 . . ?
C49 C48 Co1 69.23(8) . . ?
C49 C48 H48 114.9 . . ?
C49 C48 C47 123.27(13) . . ?
C47 C48 Co1 110.94(9) . . ?
C47 C48 H48 114.9 . . ?
C16 C21 C22 122.42(12) . . ?
C20 C21 C16 118.43(14) . . ?
C20 C21 C22 119.14(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.02(12) . . ?
C9 C10 H10 119.5 . . ?
C016 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C016 119.61(13) . . ?
C38 C39 C00P 119.89(12) . . ?
C38 C39 H39 120.1 . . ?
C00P C39 H39 120.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00H C33 H33 120.2 . . ?
C32 C33 C00H 119.68(12) . . ?
C32 C33 H33 120.2 . . ?
C11 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
C11 C14 C15 114.66(12) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 113.05(12) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C41 C40 C00P 119.70(12) . . ?
C41 C40 H40 120.1 . . ?
C00P C40 H40 120.1 . . ?
C016 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C016 119.80(13) . . ?
Co1 C45 H45 113.7 . . ?
C44 C45 Co1 70.05(8) . . ?
C44 C45 H45 113.7 . . ?
C44 C45 C46 124.11(13) . . ?
C46 C45 Co1 114.21(9) . . ?
C46 C45 H45 113.7 . . ?
Co1 C52 H52 112.9 . . ?
C53 C52 Co1 69.69(8) . . ?
C53 C52 H52 112.9 . . ?
C53 C52 C59 126.63(14) . . ?
C59 C52 Co1 114.08(10) . . ?
C59 C52 H52 112.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C016 C27 122.31(13) . . ?
N4 C016 C28 122.23(13) . . ?
C27 C016 C28 115.45(13) . . ?
Co1 C44 H44 115.2 . . ?
C45 C44 Co1 69.20(8) . . ?
C45 C44 H44 115.2 . . ?
C45 C44 C51 121.09(13) . . ?
C51 C44 Co1 112.62(10) . . ?
C51 C44 H44 115.2 . . ?
C7 C12 C13 115.41(11) . . ?
C7 C12 H12A 108.4 . . ?
C7 C12 H12B 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
N5 C35 C34 125.02(13) . . ?
N5 C35 H35 117.5 . . ?
C34 C35 H35 117.5 . . ?
N3 C29 C28 125.25(13) . . ?
N3 C29 H29 117.4 . . ?
C28 C29 H29 117.4 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.48(14) . . ?
C19 C20 H20 119.3 . . ?
Co1 C53 H53 114.8 . . ?
C52 C53 Co1 69.62(8) . . ?
C52 C53 H53 114.8 . . ?
C52 C53 C54 124.11(14) . . ?
C54 C53 Co1 109.72(10) . . ?
C54 C53 H53 114.8 . . ?
Co1 C49 H49 113.3 . . ?
C48 C49 Co1 69.92(8) . . ?
C48 C49 H49 113.3 . . ?
C48 C49 C50 125.38(13) . . ?
C50 C49 Co1 114.27(9) . . ?
C50 C49 H49 113.3 . . ?
N3 C26 C27 125.46(13) . . ?
N3 C26 H26 117.3 . . ?
C27 C26 H26 117.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.81(12) . . ?
C10 C9 H9 120.1 . . ?
Co1 C57 H57 115.1 . . ?
C56 C57 Co1 68.98(8) . . ?
C56 C57 H57 115.1 . . ?
C56 C57 C58 122.28(14) . . ?
C58 C57 Co1 111.85(10) . . ?
C58 C57 H57 115.1 . . ?
C44 C51 H51A 109.3 . . ?
C44 C51 H51B 109.3 . . ?
C44 C51 C50 111.45(12) . . ?
H51A C51 H51B 108.0 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Co1 C56 H56 113.2 . . ?
C57 C56 Co1 70.46(8) . . ?
C57 C56 H56 113.2 . . ?
C57 C56 C55 126.01(15) . . ?
C55 C56 Co1 113.40(10) . . ?
C55 C56 H56 113.2 . . ?
C49 C50 C51 111.39(12) . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C48 C47 C46 110.97(11) . . ?
H47A C47 H47B 108.0 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.16(15) . . ?
C19 C18 H18 119.4 . . ?
C45 C46 C47 109.76(12) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C24 H24A 108.9 . . ?
C17 C24 H24B 108.9 . . ?
C17 C24 C25 113.20(12) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.48(14) . . ?
C18 C19 H19 120.3 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C57 C58 C59 111.12(13) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 C55 110.77(13) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C56 C55 C54 109.74(13) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C52 C59 C58 110.92(12) . . ?
C52 C59 H59A 109.5 . . ?
C52 C59 H59B 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
N8 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
N8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C48 2.0404(14) . ?
Co1 C45 2.0300(13) . ?
Co1 C52 2.0382(14) . ?
Co1 C44 2.0413(14) . ?
Co1 C53 2.0392(14) . ?
Co1 C49 2.0312(13) . ?
Co1 C57 2.0485(15) . ?
Co1 C56 2.0290(14) . ?
Mg1 N1 2.1250(11) . ?
Mg1 N2 2.1543(11) . ?
Mg1 N7 2.1484(11) . ?
Mg1 N5 2.2167(12) . ?
Mg1 N3 2.1796(12) . ?
N1 C1 1.3381(16) . ?
N1 C6 1.4372(16) . ?
N2 C3 1.3200(17) . ?
N2 C16 1.4379(17) . ?
N7 C38 1.3532(17) . ?
N7 C41 1.3506(17) . ?
N5 C32 1.3490(18) . ?
N5 C35 1.3500(18) . ?
N4 C016 1.3548(18) . ?
N4 C30 1.4490(19) . ?
N4 C31 1.4531(19) . ?
N8 C00P 1.3466(17) . ?
N8 C43 1.4572(18) . ?
N8 C42 1.4562(19) . ?
N6 C00H 1.3505(17) . ?
N6 C36 1.4549(18) . ?
N6 C37 1.4458(18) . ?
N3 C29 1.3479(19) . ?
N3 C26 1.3496(19) . ?
C1 C2 1.4009(18) . ?
C1 C4 1.5176(17) . ?
C6 C11 1.4069(17) . ?
C6 C7 1.4084(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.3703(19) . ?
C3 C2 1.4102(18) . ?
C3 C5 1.5183(18) . ?
C16 C17 1.4080(19) . ?
C16 C21 1.4040(19) . ?
C2 H2 0.9300 . ?
C00H C34 1.4119(19) . ?
C00H C33 1.4111(19) . ?
C11 C10 1.3932(19) . ?
C11 C14 1.5134(19) . ?
C7 C8 1.3933(18) . ?
C7 C12 1.5151(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.3691(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.3682(19) . ?
C17 C18 1.392(2) . ?
C17 C24 1.511(2) . ?
C00P C39 1.4162(18) . ?
C00P C40 1.4142(19) . ?
C48 H48 0.9800 . ?
C48 C49 1.421(2) . ?
C48 C47 1.512(2) . ?
C21 C22 1.511(2) . ?
C21 C20 1.399(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(2) . ?
C27 H27 0.9300 . ?
C27 C016 1.412(2) . ?
C27 C26 1.372(2) . ?
C39 H39 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C33 H33 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5290(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5278(19) . ?
C40 H40 0.9300 . ?
C28 H28 0.9300 . ?
C28 C016 1.412(2) . ?
C28 C29 1.373(2) . ?
C45 H45 0.9800 . ?
C45 C44 1.417(2) . ?
C45 C46 1.518(2) . ?
C52 H52 0.9800 . ?
C52 C53 1.418(2) . ?
C52 C59 1.523(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.5258(19) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C51 1.514(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.383(2) . ?
C53 H53 0.9800 . ?
C53 C54 1.513(2) . ?
C49 H49 0.9800 . ?
C49 C50 1.526(2) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C57 H57 0.9800 . ?
C57 C56 1.413(2) . ?
C57 C58 1.511(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.538(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C55 1.524(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.533(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.382(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.535(2) . ?
C19 H19 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.540(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.533(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
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
1.0000 6.9998 -8.9999 -0.1757 -0.8323 -0.4255
-1.0000 -6.9997 9.9999 0.2486 0.8988 0.4209
2.0001 -9.9999 5.9998 0.1450 0.5252 0.8813
2.0000 4.9997 -9.9999 -0.2382 -0.9099 -0.1968
-4.0000 -1.9996 10.0000 0.1650 0.9569 -0.1747
-5.0001 7.0003 4.0001 0.0827 0.3959 -0.9086
-4.0001 -0.0000 -5.9999 -0.8971 -0.1570 -0.2544
-3.0000 -3.0001 -6.9999 -1.0118 -0.2100 0.0512
5.0001 -5.0001 3.9998 0.6050 0.0869 0.7181
1.0000 6.0002 6.0000 0.8657 0.1904 -0.4180
-3.0000 -8.9998 6.9999 -0.3044 0.8697 0.4473
2.0000 9.9998 -4.9999 0.3875 -0.7008 -0.6038
7.0001 1.9996 -6.0001 0.4713 -0.8724 0.3677
