Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and allyl functions - impact of the oxidation state on secondary ligand interactions.
Weller, Ruth; Ruppach, Lutz; Shlyaykher, Alena; Tambornino, Frank; Werncke, C. Gunnar; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10947–10963; doi:10.1039/d1dt01543e

data_7707913
_publ_section_title
;
 Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and
 allyl functions - impact of the oxidation state on secondary ligand
 interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10963
_journal_paper_doi               10.1039/d1dt01543e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H55 Mn1 N2 Si2, C12 H24 K O6'
_chemical_formula_sum            'C52 H79 K Mn N2 O6 Si2'
_chemical_formula_weight         978.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.315(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0249(6)
_cell_length_b                   14.7896(6)
_cell_length_c                   14.3462(6)
_cell_measurement_reflns_used    19146
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.88
_cell_measurement_theta_min      4.18
_cell_volume                     2709.8(2)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
 2939 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         75.967
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.2838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.529(12)
_refine_ls_extinction_coef       0.00062(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         8993
_refine_ls_number_restraints     3659
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1371
_reflns_d_resolution_high        0.794
_reflns_d_resolution_low         14.822
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              14
_reflns_limit_l_min              -18
_reflns_number_gt                5672
_reflns_number_total             11326
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            d1dt01543e2.cif
_cod_data_source_block           k18c6_mnl1l
_cod_depositor_comments
'Adding full bibliography for 7707896--7707917.cif.'
_cod_database_code               7707913
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.692
_shelx_estimated_absorpt_t_min   0.528
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.471(12)
 0.529(12)
2. 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
3. Restrained distances
 Mn1-N2 \\sim Mn1-N4
 with sigma of 0.02
 Si2-N2 \\sim Si4-N4
 with sigma of 0.02
 Si2-C2 \\sim Si4-C5
 with sigma of 0.02
 Si2-C4 \\sim Si4-C8
 with sigma of 0.02
 Si2-C01W \\sim Si4-C3BA
 with sigma of 0.02
 C007-C00C \\sim C0-C1AA
 with sigma of 0.02
 C007-C00H \\sim C0-C2AA
 with sigma of 0.02
 Mn2-N2 \\sim Mn2-N4
 with sigma of 0.02
 Mn2-C2 \\sim Mn2-C5
 with sigma of 0.02
 C00A-N2 \\sim C00B-N4
 with sigma of 0.02
 C00A-C00H \\sim C00B-C2AA
 with sigma of 0.02
 C00A-C00I \\sim C00B-C00J
 with sigma of 0.02
 C00C-C00R \\sim C1AA-C4AA
 with sigma of 0.02
 C00H-C00L \\sim C2AA-C3AA
 with sigma of 0.02
 C00I-C00R \\sim C00J-C4AA
 with sigma of 0.02
 C00I-C011 \\sim C00J-C4DA
 with sigma of 0.02
 C00L-C01A \\sim C3AA-C6AA
 with sigma of 0.02
 C00L-C01H \\sim C3AA-C7AA
 with sigma of 0.02
 C00V-C011 \\sim C5AA-C4DA
 with sigma of 0.02
 C011-C01V \\sim C4DA-C8AA
 with sigma of 0.02
 C019-C4 \\sim C5DA-C8
 with sigma of 0.02
 C019-C01T \\sim C5DA-C2BA
 with sigma of 0.02
 C4-C01P \\sim C8-C1BA
 with sigma of 0.02
 C01O-C01P \\sim C0BA-C1BA
 with sigma of 0.02
 C01O-C01Y \\sim C0BA-C01Z
 with sigma of 0.02
 C01T-C01Y \\sim C2BA-C01Z
 with sigma of 0.02
 Mn1-Si2 \\sim Mn1-Si4
 with sigma of 0.04
 Mn1-C00A \\sim Mn1-C00B
 with sigma of 0.04
 Si2-Mn2 \\sim Si4-Mn2
 with sigma of 0.04
 Si2-C00A \\sim Si4-C00B
 with sigma of 0.04
 Si2-C019 \\sim Si4-C5DA
 with sigma of 0.04
 Si2-C01P \\sim Si4-C1BA
 with sigma of 0.04
 C007-C00A \\sim C0-C00B
 with sigma of 0.04
 C007-C00L \\sim C0-C3AA
 with sigma of 0.04
 C007-C00R \\sim C0-C4AA
 with sigma of 0.04
 Mn2-C00A \\sim Mn2-C00B
 with sigma of 0.04
 C00A-C00L \\sim C00B-C3AA
 with sigma of 0.04
 C00A-C00R \\sim C00B-C4AA
 with sigma of 0.04
 C00A-C011 \\sim C00B-C4DA
 with sigma of 0.04
 N2-C00H \\sim N4-C2AA
 with sigma of 0.04
 N2-C00I \\sim N4-C00J
 with sigma of 0.04
 N2-C2 \\sim N4-C5
 with sigma of 0.04
 N2-C4 \\sim N4-C8
 with sigma of 0.04
 N2-C01W \\sim N4-C3BA
 with sigma of 0.04
 C00C-C00H \\sim C1AA-C2AA
 with sigma of 0.04
 C00C-C00I \\sim C1AA-C00J
 with sigma of 0.04
 C00H-C00I \\sim C2AA-C00J
 with sigma of 0.04
 C00H-C01A \\sim C2AA-C6AA
 with sigma of 0.04
 C00H-C01H \\sim C2AA-C7AA
 with sigma of 0.04
 C00I-C00V \\sim C00J-C5AA
 with sigma of 0.04
 C00I-C01V \\sim C00J-C8AA
 with sigma of 0.04
 C00R-C011 \\sim C4AA-C4DA
 with sigma of 0.04
 C2-C4 \\sim C5-C8
 with sigma of 0.04
 C2-C01W \\sim C5-C3BA
 with sigma of 0.04
 C00V-C01V \\sim C5AA-C8AA
 with sigma of 0.04
 C019-C01P \\sim C5DA-C1BA
 with sigma of 0.04
 C019-C01Y \\sim C5DA-C01Z
 with sigma of 0.04
 C01A-C01H \\sim C6AA-C7AA
 with sigma of 0.04
 C4-C01O \\sim C8-C0BA
 with sigma of 0.04
 C4-C01T \\sim C8-C2BA
 with sigma of 0.04
 C4-C01W \\sim C8-C3BA
 with sigma of 0.04
 C01O-C01T \\sim C0BA-C2BA
 with sigma of 0.04
 C01P-C01Y \\sim C1BA-C01Z
 with sigma of 0.04
 Mn1-N1 \\sim Mn1-N3
 with sigma of 0.02
 Mn1-C1 \\sim Mn1-C6
 with sigma of 0.02
 Si1-N1 \\sim Si3-N3
 with sigma of 0.02
 Si1-C3 \\sim Si3-C7
 with sigma of 0.02
 Si1-C1 \\sim Si3-C6
 with sigma of 0.02
 Si1-C014 \\sim Si3-C0AA
 with sigma of 0.02
 N1-Mn2 \\sim N3-Mn2
 with sigma of 0.02
 N1-C009 \\sim N3-C7DA
 with sigma of 0.02
 C006-C009 \\sim C6DA-C7DA
 with sigma of 0.02
 C006-C00D \\sim C6DA-C00E
 with sigma of 0.02
 C006-C00M \\sim C6DA-C6BA
 with sigma of 0.02
 C009-C00K \\sim C7DA-C5BA
 with sigma of 0.02
 C00D-C00U \\sim C00E-C9BA
 with sigma of 0.02
 C00D-C01U \\sim C00E-C7CA
 with sigma of 0.02
 C00G-C00K \\sim C4BA-C5BA
 with sigma of 0.02
 C00G-C00O \\sim C4BA-C7BA
 with sigma of 0.02
 C00K-C01I \\sim C5BA-C2CA
 with sigma of 0.02
 C00M-C00O \\sim C6BA-C7BA
 with sigma of 0.02
 C00T-C01D \\sim C8BA-C1CA
 with sigma of 0.02
 C3-C01M \\sim C7-C4CA
 with sigma of 0.02
 C3-C01R \\sim C7-C6CA
 with sigma of 0.02
 C01I-C01K \\sim C2CA-C3CA
 with sigma of 0.02
 C01I-C020 \\sim C2CA-C0CA
 with sigma of 0.02
 Mn1-Si1 \\sim Mn1-Si3
 with sigma of 0.04
 Mn1-C009 \\sim Mn1-C7DA
 with sigma of 0.04
 Si1-Mn2 \\sim Si3-Mn2
 with sigma of 0.04
 Si1-C009 \\sim Si3-C7DA
 with sigma of 0.04
 Si1-C01M \\sim Si3-C4CA
 with sigma of 0.04
 Si1-C01R \\sim Si3-C6CA
 with sigma of 0.04
 N1-C006 \\sim N3-C6DA
 with sigma of 0.04
 N1-C00K \\sim N3-C5BA
 with sigma of 0.04
 N1-C3 \\sim N3-C7
 with sigma of 0.04
 N1-C1 \\sim N3-C6
 with sigma of 0.04
 N1-C014 \\sim N3-C0AA
 with sigma of 0.04
 C006-C00K \\sim C6DA-C5BA
 with sigma of 0.04
 C006-C00O \\sim C6DA-C7BA
 with sigma of 0.04
 C006-C00U \\sim C6DA-C9BA
 with sigma of 0.04
 C006-C01U \\sim C6DA-C7CA
 with sigma of 0.04
 Mn2-C009 \\sim Mn2-C7DA
 with sigma of 0.04
 C009-C00D \\sim C7DA-C00E
 with sigma of 0.04
 C009-C00G \\sim C7DA-C4BA
 with sigma of 0.04
 C009-C00M \\sim C7DA-C6BA
 with sigma of 0.04
 C009-C01I \\sim C7DA-C2CA
 with sigma of 0.04
 C00D-C00M \\sim C00E-C6BA
 with sigma of 0.04
 C00G-C00M \\sim C4BA-C6BA
 with sigma of 0.04
 C00G-C01I \\sim C4BA-C2CA
 with sigma of 0.04
 C00K-C00O \\sim C5BA-C7BA
 with sigma of 0.04
 C00K-C01K \\sim C5BA-C3CA
 with sigma of 0.04
 C00K-C020 \\sim C5BA-C0CA
 with sigma of 0.04
 C00T-C01M \\sim C8BA-C4CA
 with sigma of 0.04
 C00T-C01N \\sim C8BA-C5CA
 with sigma of 0.04
 C00U-C01U \\sim C9BA-C7CA
 with sigma of 0.04
 C3-C1 \\sim C7-C6
 with sigma of 0.04
 C3-C014 \\sim C7-C0AA
 with sigma of 0.04
 C3-C01D \\sim C7-C1CA
 with sigma of 0.04
 C3-C01N \\sim C7-C5CA
 with sigma of 0.04
 C1-C014 \\sim C6-C0AA
 with sigma of 0.04
 C01D-C01M \\sim C1CA-C4CA
 with sigma of 0.04
 C01D-C01N \\sim C1CA-C5CA
 with sigma of 0.04
 C01K-C020 \\sim C3CA-C0CA
 with sigma of 0.04
 C01M-C01N \\sim C4CA-C5CA
 with sigma of 0.04
 C01M-C01R \\sim C4CA-C6CA
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Mn2 \\sim Mn1 \\sim N1 \\sim N2 \\sim C1 \\sim Si1 \\sim C009 \\sim Si2 \\sim
C00A \\sim C014 \\sim C3 \\sim C2 \\sim C006 \\sim C00K \\sim C4 \\sim C01W
\\sim C00H \\sim C00I \\sim H01A \\sim H01B \\sim H01C \\sim C01M \\sim C01R
\\sim C00D \\sim C00M \\sim C00G \\sim C01I \\sim C019 \\sim C01P \\sim H01Z
\\sim HK \\sim HL \\sim C007 \\sim C00L \\sim C00R \\sim C011 \\sim C01N \\sim
H01O \\sim H01R \\sim C00T \\sim H00D \\sim C00U \\sim C01U \\sim H00M \\sim
C00O \\sim H00G \\sim C01K \\sim C020 \\sim C01T \\sim C01O \\sim H01S \\sim
H007 \\sim C00C \\sim H00L \\sim C01A \\sim C01H \\sim H00R \\sim C00V \\sim
H011 \\sim C01V \\sim H01N \\sim C01D \\sim H00T \\sim H00A \\sim H00B \\sim
H00E \\sim H01U \\sim H01V \\sim H01W \\sim H00O \\sim H01K \\sim H01L \\sim
H01M \\sim H01T \\sim C01Y \\sim H00C \\sim H01D \\sim H01E \\sim H01F \\sim
H01G \\sim H01H \\sim H01I \\sim H00F \\sim H00H \\sim H00I \\sim H01X \\sim
H01Y \\sim HJ \\sim H01P \\sim H01: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C5 \\sim C0 \\sim H0 \\sim C00B \\sim C1AA \\sim H1AA \\sim C2AA \\sim C00J
\\sim C3AA \\sim H3AA \\sim C4AA \\sim H4AA \\sim C5AA \\sim H5AA \\sim H5AB
\\sim H5AC \\sim C4DA \\sim H4DA \\sim C6AA \\sim H6AA \\sim H6AB \\sim H6AC
\\sim C7AA \\sim H7AA \\sim H7AB \\sim H7AC \\sim C8AA \\sim H8AA \\sim H8AB
\\sim H8AC \\sim Si4 \\sim N4 \\sim C5DA \\sim C8 \\sim C0BA \\sim C1BA \\sim
H1BA \\sim C2BA \\sim H2BA \\sim C3BA \\sim H3BA \\sim H3BB \\sim H3BC \\sim
C01Z \\sim H1 \\sim Si3 \\sim N3 \\sim C6DA \\sim C7DA \\sim C00E \\sim H00J
\\sim C4BA \\sim C5BA \\sim C6BA \\sim C7BA \\sim C8BA \\sim C9BA \\sim H9BA
\\sim H9BB \\sim H9BC \\sim C7 \\sim C6 \\sim C0AA \\sim H0AA \\sim H0AB \\sim
H0AC \\sim C1CA \\sim C2CA \\sim H2CA \\sim C3CA \\sim H3CA \\sim H3CB \\sim
H3CC \\sim C4CA \\sim C5CA \\sim C6CA \\sim C7CA \\sim H7CA \\sim H7CB \\sim
H7CC \\sim C0CA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Si2 \\sim C2 \\sim C019 \\sim C4 \\sim C01O \\sim C01P \\sim H01S \\sim C01T
\\sim H01T \\sim C01W \\sim H01Z \\sim HK \\sim HL \\sim C01Y \\sim H01 \\sim
C5 \\sim Si4 \\sim C5DA \\sim C8 \\sim C0BA \\sim C1BA \\sim H1BA \\sim C2BA
\\sim H2BA \\sim C3BA \\sim H3BA \\sim H3BB \\sim H3BC \\sim C01Z \\sim H1:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C007 \\sim H007 \\sim C00A \\sim C00C \\sim H00C \\sim C00H \\sim C00I \\sim
C00L \\sim H00L \\sim C00R \\sim H00R \\sim C00V \\sim H00F \\sim H00H \\sim
H00I \\sim C011 \\sim C01A \\sim H01D \\sim H01E \\sim H01F \\sim C01H \\sim
H01G \\sim H01H \\sim H01I \\sim C01V \\sim H01X \\sim H01Y \\sim HJ \\sim C0
\\sim H0 \\sim C00B \\sim C1AA \\sim H1AA \\sim C2AA \\sim C00J \\sim C3AA
\\sim H3AA \\sim C4AA \\sim H4AA \\sim C5AA \\sim H5AA \\sim H5AB \\sim H5AC
\\sim C4DA \\sim H4DA \\sim C6AA \\sim H6AA \\sim H6AB \\sim H6AC \\sim C7AA
\\sim H7AA \\sim H7AB \\sim H7AC \\sim C8AA \\sim H8AA \\sim H8AB \\sim H8AC
\\sim H011: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O00F \\sim O01X \\sim O00Q \\sim O015 \\sim O00Y \\sim O00J \\sim O01S \\sim
O00E \\sim O016 \\sim O00N \\sim O012 \\sim O00Z: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C7 \\sim C6CA \\sim C8BA \\sim C1CA \\sim C5CA \\sim C4CA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C01C \\sim C01G \\sim C01Q \\sim C8CA \\sim C9CA \\sim C1DA \\sim C0DA \\sim
C11 \\sim C13 \\sim C2DA \\sim C38 \\sim C35: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1AA \\sim C0 \\sim C2AA \\sim C00B \\sim C00J \\sim C4AA: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Mn2) \\sim Ueq, Uanis(Mn1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Si1) \\sim Ueq, Uanis(C009) \\sim Ueq,
Uanis(Si2) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C006) \\sim Ueq, Uanis(C00K) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C00H) \\sim Ueq, Uanis(C00I)
\\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C00D) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(C00G) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C007) \\sim Ueq,
Uanis(C00L) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C00C) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C4DA) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(Si4)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C5DA) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq,
Uanis(C3BA) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(Si3) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C6DA) \\sim Ueq, Uanis(C7DA) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C4BA) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq,
Uanis(C7BA) \\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C9BA) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1CA) \\sim Ueq,
Uanis(C2CA) \\sim Ueq, Uanis(C3CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq,
Uanis(C5CA) \\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C0CA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Si2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(Si4)
\\sim Ueq, Uanis(C5DA) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C3BA) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C007) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C00C) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00I) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C0)
\\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C00J) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C5AA) \\sim Ueq, Uanis(C4DA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O00F) \\sim Ueq, Uanis(O01X) \\sim Ueq, Uanis(O00Q) \\sim Ueq,
Uanis(O015) \\sim Ueq, Uanis(O00Y) \\sim Ueq, Uanis(O00J) \\sim Ueq,
Uanis(O01S) \\sim Ueq, Uanis(O00E) \\sim Ueq, Uanis(O016) \\sim Ueq,
Uanis(O00N) \\sim Ueq, Uanis(O012) \\sim Ueq, Uanis(O00Z) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C1CA)
\\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C006) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(C009) \\sim Ueq,
Uanis(C00A) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C00D) \\sim Ueq,
Uanis(C00G) \\sim Ueq, Uanis(C00H) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(C00K) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C014)
\\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C4DA) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C2BA) \\sim Ueq, Uanis(C5DA) \\sim Ueq, Uanis(C3BA) \\sim Ueq,
Uanis(C6DA) \\sim Ueq, Uanis(C7DA) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C4BA) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq,
Uanis(C7BA) \\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C9BA) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1CA) \\sim Ueq,
Uanis(C2CA) \\sim Ueq, Uanis(C3CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq,
Uanis(C5CA) \\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C0CA) \\sim Ueq, Uanis(C8CA) \\sim Ueq, Uanis(C9CA) \\sim Ueq,
Uanis(C1DA) \\sim Ueq, Uanis(C0DA) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C2DA) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C3DA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C01C) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C8CA) \\sim Ueq, Uanis(C9CA) \\sim Ueq, Uanis(C1DA) \\sim Ueq,
Uanis(C0DA) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C2DA)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1AA) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C00B)
\\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7DA) = Uanis(C5BA) = Uanis(C4BA) = Uanis(C7BA) = Uanis(C6BA) =
Uanis(C6DA)
Uanis(N3) = Uanis(N4)
Uanis(C7) = Uanis(C6CA) = Uanis(C8BA) = Uanis(C4CA) = Uanis(C5CA) = Uanis(C1CA)
Uanis(C8CA) = Uanis(C13) = Uanis(C01G) = Uanis(C2DA)
Uanis(C6) = Uanis(C1)
Uanis(C35) = Uanis(C01B)
5. Rigid body (RIGU) restrains
 Mn2, Mn1, N1, N2, C1, Si1, C009, Si2, C00A, C014, C3, C2, C006, C00K, C4,
 C01W, C00H, C00I, H01A, H01B, H01C, C01M, C01R, C00D, C00M, C00G, C01I, C019,
 C01P, H01Z, HK, HL, C007, C00L, C00R, C011, C01N, H01O, H01R, C00T, H00D, C00U,
  C01U, H00M, C00O, H00G, C01K, C020, C01T, C01O, H01S, H007, C00C, H00L, C01A,
 C01H, H00R, C00V, H011, C01V, H01N, C01D, H00T, H00A, H00B, H00E, H01U, H01V,
 H01W, H00O, H01K, H01L, H01M, H01T, C01Y, H00C, H01D, H01E, H01F, H01G, H01H,
 H01I, H00F, H00H, H00I, H01X, H01Y, HJ, H01P, H01
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C0, H0, C00B, C1AA, H1AA, C2AA, C00J, C3AA, H3AA, C4AA, H4AA, C5AA, H5AA,
 H5AB, H5AC, C4DA, H4DA, C6AA, H6AA, H6AB, H6AC, C7AA, H7AA, H7AB, H7AC, C8AA,
 H8AA, H8AB, H8AC, Si4, N4, C5DA, C8, C0BA, C1BA, H1BA, C2BA, H2BA, C3BA, H3BA,
 H3BB, H3BC, C01Z, H1, Si3, N3, C6DA, C7DA, C00E, H00J, C4BA, C5BA, C6BA, C7BA,
 C8BA, C9BA, H9BA, H9BB, H9BC, C7, C6, C0AA, H0AA, H0AB, H0AC, C1CA, C2CA, H2CA,
  C3CA, H3CA, H3CB, H3CC, C4CA, C5CA, C6CA, C7CA, H7CA, H7CB, H7CC, C0CA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si2, C2, C019, C4, C01O, C01P, H01S, C01T, H01T, C01W, H01Z, HK, HL, C01Y,
 H01, C5, Si4, C5DA, C8, C0BA, C1BA, H1BA, C2BA, H2BA, C3BA, H3BA, H3BB, H3BC,
 C01Z, H1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C007, H007, C00A, C00C, H00C, C00H, C00I, C00L, H00L, C00R, H00R, C00V, H00F,
 H00H, H00I, C011, C01A, H01D, H01E, H01F, C01H, H01G, H01H, H01I, C01V, H01X,
 H01Y, HJ, C0, H0, C00B, C1AA, H1AA, C2AA, C00J, C3AA, H3AA, C4AA, H4AA, C5AA,
 H5AA, H5AB, H5AC, C4DA, H4DA, C6AA, H6AA, H6AB, H6AC, C7AA, H7AA, H7AB, H7AC,
 C8AA, H8AA, H8AB, H8AC, H011
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00F, O01X, O00Q, O015, O00Y, O00J, O01S, O00E, O016, O00N, O012, O00Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C6CA, C8BA, C1CA, C5CA, C4CA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00P, C00W, C013, C017, C018, C01B, C01F, C01J, C01L, C16, C18, C3DA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C006, C007, C009, C00A, C00C, C00D, C00G, C00H, C00I, C00K, C00L, C00M, C00O,
 C00P, C00R, C2, C00U, C00V, C00W, C1, C011, C013, C014, C017, C018, C019, C01A,
  C01B, C01C, C4, C01F, C01G, C01H, C01I, C01J, C01K, C01L, C01N, C01M, C3,
 C01R, C00T, C01D, C01O, C01P, C01Q, C01T, C01U, C01V, C01W, C01Y, C020, C5, C0,
  C00B, C1AA, C2AA, C00J, C3AA, C4AA, C5AA, C4DA, C6AA, C7AA, C8AA, C8, C1BA,
 C0BA, C01Z, C2BA, C5DA, C3BA, C6DA, C7DA, C00E, C4BA, C5BA, C6BA, C7BA, C8BA,
 C9BA, C7, C6, C0AA, C1CA, C2CA, C3CA, C4CA, C5CA, C6CA, C7CA, C0CA, C8CA, C9CA,
  C1DA, C0DA, C11, C13, C16, C2DA, C18, C38, C35, C3DA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1AA, C0, C2AA, C00B, C00J, C4AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(Mn1)=Sof(Si1)=Sof(Si2)=Sof(N1)=Sof(C006)=Sof(C007)=Sof(H007)=Sof(C009)=
 Sof(C00A)=Sof(N2)=Sof(C00C)=Sof(H00C)=Sof(C00D)=Sof(H00D)=Sof(C00G)=Sof(H00G)=
 Sof(C00H)=Sof(C00I)=Sof(C00K)=Sof(C00L)=Sof(H00L)=Sof(C00M)=Sof(H00M)=
 Sof(C00O)=Sof(H00O)=Sof(C00R)=Sof(H00R)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C00U)=Sof(H00A)=Sof(H00B)=Sof(H00E)=Sof(C00V)=Sof(H00F)=Sof(H00H)=
 Sof(H00I)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C011)=Sof(H011)=Sof(C014)=Sof(H01A)=
 Sof(H01B)=Sof(H01C)=Sof(C019)=Sof(H019)=Sof(C01A)=Sof(H01D)=Sof(H01E)=
 Sof(H01F)=Sof(C4)=Sof(C01H)=Sof(H01G)=Sof(H01H)=Sof(H01I)=Sof(C01I)=Sof(H01J)=
 Sof(C01K)=Sof(H01K)=Sof(H01L)=Sof(H01M)=Sof(C01N)=Sof(H01N)=Sof(C01M)=
 Sof(H01O)=Sof(C3)=Sof(C01R)=Sof(H01R)=Sof(C00T)=Sof(H00T)=Sof(C01D)=Sof(H01P)=
 Sof(C01O)=Sof(H01Q)=Sof(C01P)=Sof(H01S)=Sof(C01T)=Sof(H01T)=Sof(C01U)=
 Sof(H01U)=Sof(H01V)=Sof(H01W)=Sof(C01V)=Sof(H01X)=Sof(H01Y)=Sof(HJ)=Sof(C01W)=
 Sof(H01Z)=Sof(HK)=Sof(HL)=Sof(C01Y)=Sof(H01)=Sof(C020)=Sof(H02A)=Sof(H02B)=
 Sof(H02C)=1-FVAR(1)
 Sof(Mn2)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C0)=Sof(H0)=Sof(C00B)=Sof(C1AA)=
 Sof(H1AA)=Sof(C2AA)=Sof(C00J)=Sof(C3AA)=Sof(H3AA)=Sof(C4AA)=Sof(H4AA)=
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4DA)=Sof(H4DA)=Sof(C6AA)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(Si4)=Sof(N4)=Sof(C8)=Sof(C1BA)=
 Sof(H1BA)=Sof(C0BA)=Sof(H0BA)=Sof(C01Z)=Sof(H1)=Sof(C2BA)=Sof(H2BA)=Sof(C5DA)=
 Sof(H5DA)=Sof(C3BA)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(Si3)=Sof(N3)=Sof(C6DA)=
 Sof(C7DA)=Sof(C00E)=Sof(H00J)=Sof(C4BA)=Sof(H4BA)=Sof(C5BA)=Sof(C6BA)=
 Sof(H6BA)=Sof(C7BA)=Sof(H7BA)=Sof(C8BA)=Sof(H8BA)=Sof(C9BA)=Sof(H9BA)=
 Sof(H9BB)=Sof(H9BC)=Sof(C7)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C0AA)=
 Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1CA)=Sof(H1CA)=Sof(C2CA)=Sof(H2CA)=
 Sof(C3CA)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=Sof(C4CA)=Sof(H4CA)=Sof(C5CA)=
 Sof(H5CA)=Sof(C6CA)=Sof(H6CA)=Sof(C7CA)=Sof(H7CA)=Sof(H7CB)=Sof(H7CC)=
 Sof(C0CA)=Sof(H0CA)=Sof(H0CB)=Sof(H0CC)=FVAR(1)
 Fixed Sof: K1(0.5) O00E(0.5) O00F(0.5) O00J(0.5) O00N(0.5) C00P(0.5)
 H00K(0.5) H00N(0.5) O00Q(0.5) C00W(0.5) H00P(0.5) H00Q(0.5) O00Y(0.5)
 O00Z(0.5) O012(0.5) C013(0.5) H2(0.5) H(0.5) O015(0.5) O016(0.5) C017(0.5)
 H3(0.5) HA(0.5) C018(0.5) H4(0.5) HB(0.5) C01B(0.5) H5(0.5) HC(0.5) C01C(0.5)
 H9(0.5) HD(0.5) C01F(0.5) H6(0.5) HE(0.5) C01G(0.5) H10(0.5) HF(0.5) C01J(0.5)
 H7(0.5) HG(0.5) C01L(0.5) H8(0.5) HH(0.5) C01Q(0.5) H11(0.5) HI(0.5) O01S(0.5)
 O01X(0.5) C8CA(0.5) H8CA(0.5) H8CB(0.5) C9CA(0.5) H9CA(0.5) H9CB(0.5)
 C1DA(0.5) H1DA(0.5) H1DB(0.5) C0DA(0.5) H0DA(0.5) H0DB(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C2DA(0.5)
 H2DA(0.5) H2DB(0.5) C18(0.5) H18A(0.5) H18B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) C3DA(0.5) H3DA(0.5) H3DB(0.5) K2(0.5)
7.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00L(H00L), C011(H011), C01I(H01J), C3AA(H3AA), C4DA(H4DA),
 C00E(H00J), C2CA(H2CA)
7.b Secondary CH2 refined with riding coordinates:
 C00P(H00K,H00N), C00W(H00P,H00Q), C1(H1A,H1B), C013(H2,H), C017(H3,HA),
 C018(H4,HB), C01B(H5,HC), C01C(H9,HD), C01F(H6,HE), C01G(H10,HF), C01J(H7,HG),
 C01L(H8,HH), C01Q(H11,HI), C5(H5A,H5B), C8CA(H8CA,H8CB), C9CA(H9CA,H9CB),
 C1DA(H1DA,H1DB), C0DA(H0DA,H0DB), C11(H11A,H11B), C13(H13A,H13B), C16(H16A,
 H16B), C2DA(H2DA,H2DB), C18(H18A,H18B), C38(H38A,H38B), C35(H35A,H35B),
 C3DA(H3DA,H3DB)
7.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00G(H00G), C00M(H00M), C00O(H00O), C00R(H00R),
 C019(H019), C01N(H01N), C01M(H01O), C01R(H01R), C00T(H00T), C01D(H01P),
 C01O(H01Q), C01P(H01S), C01T(H01T), C01Y(H01), C0(H0), C1AA(H1AA), C4AA(H4AA),
 C1BA(H1BA), C0BA(H0BA), C01Z(H1), C2BA(H2BA), C5DA(H5DA), C4BA(H4BA),
 C6BA(H6BA), C7BA(H7BA), C8BA(H8BA), C1CA(H1CA), C4CA(H4CA), C5CA(H5CA),
 C6CA(H6CA)
7.d Fitted hexagon refined as free rotating group:
 C01N(C01M,C3,C01R,C00T,C01D), C8(C1BA,C0BA,C01Z,C2BA,C5DA)
7.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C00U(H00A,H00B,H00E), C00V(H00F,H00H,H00I), C014(H01A,H01B,
 H01C), C01A(H01D,H01E,H01F), C01H(H01G,H01H,H01I), C01K(H01K,H01L,H01M),
 C01U(H01U,H01V,H01W), C01V(H01X,H01Y,HJ), C01W(H01Z,HK,HL), C020(H02A,H02B,
 H02C), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC), C7AA(H7AA,H7AB,H7AC),
 C8AA(H8AA,H8AB,H8AC), C3BA(H3BA,H3BB,H3BC), C9BA(H9BA,H9BB,H9BC), C6(H6A,H6B,
 H6C), C0AA(H0AA,H0AB,H0AC), C3CA(H3CA,H3CB,H3CC), C7CA(H7CA,H7CB,H7CC),
 C0CA(H0CA,H0CB,H0CC)
;
_shelx_res_checksum              59725
_shelx_hkl_checksum              85606
_olex2_submission_special_instructions 'No special instructions were received'