#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:38:16 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709171.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_7709171
loop_
_publ_author_name
'Weller, Ruth'
'Balmer, Markus'
'Hänisch, Carsten von'
'Gunnar Werncke, C.'
_publ_section_title
;
 Synthesis of the open-shell 3d-transition metal(II) bis(phosphinidenide)
 [Mn{P(sIDipp)}₂].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1765
_journal_page_last               1768
_journal_paper_doi               10.1039/d1dt03805b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C54 H76 Mn N4 P2'
_chemical_formula_sum            'C54 H76 Mn N4 P2'
_chemical_formula_weight         898.06
_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             2021-09-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.589(2)
_cell_angle_beta                 103.611(2)
_cell_angle_gamma                96.697(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7707(5)
_cell_length_b                   10.8284(6)
_cell_length_c                   12.2278(6)
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.29
_cell_volume                     1266.00(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0851 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.9410. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             483
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0469
_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/[σ²(Fo²)+(0.0304P)²+0.9774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3517
_reflns_number_total             4814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03805b2.cif
_cod_data_source_block           1_mn_psidipp2
_cod_depositor_comments
'Adding full bibliography for 7709171--7709174.cif.'
_cod_database_code               7709171
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.939
_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:
 C00F(H00F), C00G(H00G), C00J(H00J), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M)
2.d Idealised Me refined as rotating group:
 C00N(H00B,H00D,H00E), C00P(H00H,H00N,H00P), C00Q(H00Q,H00R,H00S), C00R(H00T,
 H00U,H00V), C00S(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00U(H00,HB,HC), C00V(H1,HD,
 HE)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.500000 1.000000 0.500000 0.01471(15) Uani 1 2 d S . P . .
P1 P 0.44598(6) 0.80074(6) 0.31224(5) 0.01186(15) Uani 1 1 d . . . . .
N1 N 0.20355(17) 0.64241(18) 0.16163(16) 0.0095(4) Uani 1 1 d . . . . .
N2 N 0.18652(17) 0.79993(18) 0.32788(16) 0.0093(4) Uani 1 1 d . . . . .
C005 C 0.2530(2) 0.5846(2) 0.05969(19) 0.0106(5) Uani 1 1 d . . . . .
C006 C 0.2205(2) 0.8775(2) 0.45685(19) 0.0093(5) Uani 1 1 d . . . . .
C007 C 0.1986(2) 1.0098(2) 0.4949(2) 0.0119(5) Uani 1 1 d . . . . .
C1 C 0.2766(2) 0.7491(2) 0.2695(2) 0.0101(5) Uani 1 1 d . . . . .
C009 C 0.2745(2) 0.6572(2) -0.0115(2) 0.0126(5) Uani 1 1 d . . . . .
C00A C 0.2223(2) 1.0821(2) 0.6201(2) 0.0160(5) Uani 1 1 d . . . . .
H00A H 0.208854 1.171672 0.648954 0.019 Uiso 1 1 calc R U . . .
C00B C 0.2712(2) 0.4520(2) 0.0312(2) 0.0129(5) Uani 1 1 d . . . . .
C00C C 0.2839(2) 0.8945(2) 0.6635(2) 0.0156(5) Uani 1 1 d . . . . .
H00C H 0.313633 0.857289 0.722094 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0553(2) 0.7119(2) 0.2667(2) 0.0124(5) Uani 1 1 d . . . . .
H3A H -0.013189 0.765320 0.264953 0.015 Uiso 1 1 calc R U . . .
H3B H 0.037482 0.650095 0.307396 0.015 Uiso 1 1 calc R U . . .
C2 C 0.0627(2) 0.6350(2) 0.1396(2) 0.0128(5) Uani 1 1 d . . . . .
H2A H 0.013009 0.540223 0.105593 0.015 Uiso 1 1 calc R U . . .
H2B H 0.029459 0.678907 0.083442 0.015 Uiso 1 1 calc R U . . .
C00F C 0.2688(2) 0.6690(2) 0.4983(2) 0.0141(5) Uani 1 1 d . . . . .
H00F H 0.255899 0.632727 0.408140 0.017 Uiso 1 1 calc R U . . .
C00G C 0.2512(2) 0.7987(2) 0.0150(2) 0.0164(5) Uani 1 1 d . . . . .
H00G H 0.225048 0.828468 0.091869 0.020 Uiso 1 1 calc R U . . .
C00H C 0.2600(2) 0.8163(2) 0.5397(2) 0.0109(5) Uani 1 1 d . . . . .
C00I C 0.2651(2) 1.0243(3) 0.7024(2) 0.0182(6) Uani 1 1 d . . . . .
H00I H 0.281943 1.075267 0.787445 0.022 Uiso 1 1 calc R U . . .
C00J C 0.1486(2) 1.0689(2) 0.4010(2) 0.0152(5) Uani 1 1 d . . . . .
H00J H 0.081239 0.995353 0.329714 0.018 Uiso 1 1 calc R U . . .
C00K C 0.3183(2) 0.3953(2) -0.0677(2) 0.0189(6) Uani 1 1 d . . . . .
H00K H 0.333334 0.306430 -0.087616 0.023 Uiso 1 1 calc R U . . .
C00L C 0.3436(2) 0.4661(3) -0.1375(2) 0.0199(6) Uani 1 1 d . . . . .
H00L H 0.377210 0.426499 -0.203855 0.024 Uiso 1 1 calc R U . . .
C00M C 0.3199(2) 0.5942(3) -0.1108(2) 0.0184(6) Uani 1 1 d . . . . .
H00M H 0.334811 0.640719 -0.161009 0.022 Uiso 1 1 calc R U . . .
C00N C 0.1592(2) 0.5870(2) 0.5218(2) 0.0214(6) Uani 1 1 d . . . . .
H00B H 0.171906 0.618298 0.610095 0.032 Uiso 1 1 calc R U . . .
H00D H 0.161590 0.490948 0.488838 0.032 Uiso 1 1 calc R U . . .
H00E H 0.074227 0.599306 0.481634 0.032 Uiso 1 1 calc R U . . .
C00O C 0.2432(2) 0.3737(2) 0.1077(2) 0.0145(5) Uani 1 1 d . . . . .
H00O H 0.168056 0.402577 0.137274 0.017 Uiso 1 1 calc R U . . .
C00P C 0.3603(2) 0.4088(3) 0.2203(2) 0.0215(6) Uani 1 1 d . . . . .
H00H H 0.434489 0.377490 0.194422 0.032 Uiso 1 1 calc R U . . .
H00N H 0.337045 0.364454 0.272378 0.032 Uiso 1 1 calc R U . . .
H00P H 0.384522 0.506968 0.266406 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.2042(3) 0.2210(2) 0.0364(2) 0.0215(6) Uani 1 1 d . . . . .
H00Q H 0.130400 0.199053 -0.036775 0.032 Uiso 1 1 calc R U . . .
H00R H 0.178526 0.177396 0.088049 0.032 Uiso 1 1 calc R U . . .
H00S H 0.278639 0.188447 0.012027 0.032 Uiso 1 1 calc R U . . .
C00R C 0.0832(3) 1.1859(3) 0.4484(3) 0.0250(6) Uani 1 1 d . . . . .
H00T H 0.013738 1.157324 0.479355 0.038 Uiso 1 1 calc R U . . .
H00U H 0.045310 1.213213 0.381647 0.038 Uiso 1 1 calc R U . . .
H00V H 0.148361 1.262502 0.514565 0.038 Uiso 1 1 calc R U . . .
C00S C 0.2577(3) 1.1137(3) 0.3539(3) 0.0267(6) Uani 1 1 d . . . . .
H00W H 0.324942 1.186967 0.421483 0.040 Uiso 1 1 calc R U . . .
H00X H 0.221333 1.145818 0.290117 0.040 Uiso 1 1 calc R U . . .
H00Y H 0.296815 1.037128 0.319691 0.040 Uiso 1 1 calc R U . . .
C00T C 0.1384(2) 0.8006(3) -0.0882(2) 0.0241(6) Uani 1 1 d . . . . .
H00Z H 0.162312 0.773760 -0.164441 0.036 Uiso 1 1 calc R U . . .
H H 0.121864 0.892031 -0.066506 0.036 Uiso 1 1 calc R U . . .
HA H 0.059191 0.737281 -0.099245 0.036 Uiso 1 1 calc R U . . .
C00U C 0.4013(2) 0.6501(3) 0.5604(2) 0.0250(6) Uani 1 1 d . . . . .
H00 H 0.470124 0.696076 0.539161 0.037 Uiso 1 1 calc R U . . .
HB H 0.401156 0.553412 0.532551 0.037 Uiso 1 1 calc R U . . .
HC H 0.417751 0.688590 0.649269 0.037 Uiso 1 1 calc R U . . .
C00V C 0.3760(2) 0.8990(3) 0.0363(2) 0.0236(6) Uani 1 1 d . . . . .
H1 H 0.445928 0.897805 0.103390 0.035 Uiso 1 1 calc R U . . .
HD H 0.358890 0.990196 0.057473 0.035 Uiso 1 1 calc R U . . .
HE H 0.402883 0.873212 -0.038428 0.035 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P1 180.0 2_676 . ?
C1 P1 Mn1 104.68(8) . . ?
C005 N1 C2 119.37(17) . . ?
C1 N1 C005 123.47(18) . . ?
C1 N1 C2 112.07(18) . . ?
C006 N2 C3 117.77(17) . . ?
C1 N2 C006 123.15(18) . . ?
C1 N2 C3 111.49(17) . . ?
C009 C005 N1 120.3(2) . . ?
C009 C005 C00B 122.0(2) . . ?
C00B C005 N1 117.6(2) . . ?
C007 C006 N2 117.4(2) . . ?
C00H C006 N2 119.9(2) . . ?
C00H C006 C007 122.3(2) . . ?
C006 C007 C00J 120.4(2) . . ?
C00A C007 C006 117.5(2) . . ?
C00A C007 C00J 122.1(2) . . ?
N1 C1 P1 123.79(16) . . ?
N1 C1 N2 105.60(18) . . ?
N2 C1 P1 130.61(17) . . ?
C005 C009 C00G 123.0(2) . . ?
C00M C009 C005 117.4(2) . . ?
C00M C009 C00G 119.7(2) . . ?
C007 C00A H00A 119.7 . . ?
C00I C00A C007 120.5(2) . . ?
C00I C00A H00A 119.7 . . ?
C005 C00B C00O 121.1(2) . . ?
C00K C00B C005 117.9(2) . . ?
C00K C00B C00O 121.1(2) . . ?
C00H C00C H00C 119.4 . . ?
C00I C00C H00C 119.4 . . ?
C00I C00C C00H 121.2(2) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
N2 C3 C2 102.27(17) . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
N1 C2 C3 101.90(17) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C00H C00F H00F 108.0 . . ?
C00H C00F C00N 110.24(19) . . ?
C00H C00F C00U 112.6(2) . . ?
C00N C00F H00F 108.0 . . ?
C00U C00F H00F 108.0 . . ?
C00U C00F C00N 109.8(2) . . ?
C009 C00G H00G 107.8 . . ?
C009 C00G C00T 111.1(2) . . ?
C009 C00G C00V 111.5(2) . . ?
C00T C00G H00G 107.8 . . ?
C00V C00G H00G 107.8 . . ?
C00V C00G C00T 110.7(2) . . ?
C006 C00H C00F 122.6(2) . . ?
C00C C00H C006 117.3(2) . . ?
C00C C00H C00F 120.0(2) . . ?
C00A C00I H00I 119.4 . . ?
C00C C00I C00A 121.1(2) . . ?
C00C C00I H00I 119.4 . . ?
C007 C00J H00J 107.4 . . ?
C007 C00J C00R 113.4(2) . . ?
C007 C00J C00S 111.52(19) . . ?
C00R C00J H00J 107.4 . . ?
C00R C00J C00S 109.5(2) . . ?
C00S C00J H00J 107.4 . . ?
C00B C00K H00K 119.4 . . ?
C00L C00K C00B 121.2(2) . . ?
C00L C00K H00K 119.4 . . ?
C00K C00L H00L 120.1 . . ?
C00M C00L C00K 119.9(2) . . ?
C00M C00L H00L 120.1 . . ?
C009 C00M H00M 119.2 . . ?
C00L C00M C009 121.6(2) . . ?
C00L C00M H00M 119.2 . . ?
C00F C00N H00B 109.5 . . ?
C00F C00N H00D 109.5 . . ?
C00F C00N H00E 109.5 . . ?
H00B C00N H00D 109.5 . . ?
H00B C00N H00E 109.5 . . ?
H00D C00N H00E 109.5 . . ?
C00B C00O H00O 107.5 . . ?
C00B C00O C00P 110.86(19) . . ?
C00B C00O C00Q 113.56(19) . . ?
C00P C00O H00O 107.5 . . ?
C00Q C00O H00O 107.5 . . ?
C00Q C00O C00P 109.7(2) . . ?
C00O C00P H00H 109.5 . . ?
C00O C00P H00N 109.5 . . ?
C00O C00P H00P 109.5 . . ?
H00H C00P H00N 109.5 . . ?
H00H C00P H00P 109.5 . . ?
H00N C00P H00P 109.5 . . ?
C00O C00Q H00Q 109.5 . . ?
C00O C00Q H00R 109.5 . . ?
C00O C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00J C00R H00T 109.5 . . ?
C00J C00R H00U 109.5 . . ?
C00J C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 109.5 . . ?
C00J C00S H00W 109.5 . . ?
C00J C00S H00X 109.5 . . ?
C00J C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00G C00T H00Z 109.5 . . ?
C00G C00T H 109.5 . . ?
C00G C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00F C00U H00 109.5 . . ?
C00F C00U HB 109.5 . . ?
C00F C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00G C00V H1 109.5 . . ?
C00G C00V HD 109.5 . . ?
C00G C00V HE 109.5 . . ?
H1 C00V HD 109.5 . . ?
H1 C00V HE 109.5 . . ?
HD C00V HE 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
Mn1 P1 2.4206(6) 2_676 ?
Mn1 P1 2.4206(6) . ?
P1 C1 1.738(2) . ?
N1 C005 1.439(3) . ?
N1 C1 1.386(3) . ?
N1 C2 1.464(3) . ?
N2 C006 1.432(3) . ?
N2 C1 1.389(3) . ?
N2 C3 1.467(3) . ?
C005 C009 1.402(3) . ?
C005 C00B 1.403(3) . ?
C006 C007 1.409(3) . ?
C006 C00H 1.408(3) . ?
C007 C00A 1.396(3) . ?
C007 C00J 1.523(3) . ?
C009 C00G 1.515(3) . ?
C009 C00M 1.397(3) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.382(3) . ?
C00B C00K 1.391(3) . ?
C00B C00O 1.522(3) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.393(3) . ?
C00C C00I 1.372(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C00F H00F 1.0000 . ?
C00F C00H 1.517(3) . ?
C00F C00N 1.536(3) . ?
C00F C00U 1.524(3) . ?
C00G H00G 1.0000 . ?
C00G C00T 1.539(3) . ?
C00G C00V 1.533(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 1.0000 . ?
C00J C00R 1.524(3) . ?
C00J C00S 1.527(3) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.383(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.377(3) . ?
C00M H00M 0.9500 . ?
C00N H00B 0.9800 . ?
C00N H00D 0.9800 . ?
C00N H00E 0.9800 . ?
C00O H00O 1.0000 . ?
C00O C00P 1.528(3) . ?
C00O C00Q 1.524(3) . ?
C00P H00H 0.9800 . ?
C00P H00N 0.9800 . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?
C00U H00 0.9800 . ?
C00U HB 0.9800 . ?
C00U HC 0.9800 . ?
C00V H1 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C1 N1 175.66(17) . . . . ?
Mn1 P1 C1 N2 -3.4(2) . . . . ?
N1 C005 C009 C00G 1.5(3) . . . . ?
N1 C005 C009 C00M -178.66(19) . . . . ?
N1 C005 C00B C00K 179.6(2) . . . . ?
N1 C005 C00B C00O -1.6(3) . . . . ?
N2 C006 C007 C00A 175.31(19) . . . . ?
N2 C006 C007 C00J -3.7(3) . . . . ?
N2 C006 C00H C00C -176.10(19) . . . . ?
N2 C006 C00H C00F 0.1(3) . . . . ?
N2 C3 C2 N1 24.7(2) . . . . ?
C005 N1 C1 P1 -16.3(3) . . . . ?
C005 N1 C1 N2 162.99(19) . . . . ?
C005 N1 C2 C3 -177.26(19) . . . . ?
C005 C009 C00G C00T -114.3(2) . . . . ?
C005 C009 C00G C00V 121.6(2) . . . . ?
C005 C009 C00M C00L -0.4(3) . . . . ?
C005 C00B C00K C00L -1.4(3) . . . . ?
C005 C00B C00O C00P -83.8(3) . . . . ?
C005 C00B C00O C00Q 152.2(2) . . . . ?
C006 N2 C1 P1 -22.8(3) . . . . ?
C006 N2 C1 N1 157.98(19) . . . . ?
C006 N2 C3 C2 -172.68(19) . . . . ?
C006 C007 C00A C00I -0.2(3) . . . . ?
C006 C007 C00J C00R 158.6(2) . . . . ?
C006 C007 C00J C00S -77.3(3) . . . . ?
C007 C006 C00H C00C -3.4(3) . . . . ?
C007 C006 C00H C00F 172.8(2) . . . . ?
C007 C00A C00I C00C -0.8(3) . . . . ?
C1 N1 C005 C009 -71.0(3) . . . . ?
C1 N1 C005 C00B 112.5(2) . . . . ?
C1 N1 C2 C3 -21.6(2) . . . . ?
C1 N2 C006 C007 120.2(2) . . . . ?
C1 N2 C006 C00H -66.8(3) . . . . ?
C1 N2 C3 C2 -22.0(2) . . . . ?
C009 C005 C00B C00K 3.1(3) . . . . ?
C009 C005 C00B C00O -178.1(2) . . . . ?
C00A C007 C00J C00R -20.4(3) . . . . ?
C00A C007 C00J C00S 103.8(2) . . . . ?
C00B C005 C009 C00G 177.9(2) . . . . ?
C00B C005 C009 C00M -2.2(3) . . . . ?
C00B C00K C00L C00M -1.2(4) . . . . ?
C3 N2 C006 C007 -92.9(2) . . . . ?
C3 N2 C006 C00H 80.2(3) . . . . ?
C3 N2 C1 P1 -171.62(18) . . . . ?
C3 N2 C1 N1 9.2(2) . . . . ?
C2 N1 C005 C009 81.8(3) . . . . ?
C2 N1 C005 C00B -94.8(2) . . . . ?
C2 N1 C1 P1 -170.75(16) . . . . ?
C2 N1 C1 N2 8.5(2) . . . . ?
C00G C009 C00M C00L 179.4(2) . . . . ?
C00H C006 C007 C00A 2.4(3) . . . . ?
C00H C006 C007 C00J -176.6(2) . . . . ?
C00H C00C C00I C00A -0.2(4) . . . . ?
C00I C00C C00H C006 2.2(3) . . . . ?
C00I C00C C00H C00F -174.1(2) . . . . ?
C00J C007 C00A C00I 178.7(2) . . . . ?
C00K C00B C00O C00P 95.0(3) . . . . ?
C00K C00B C00O C00Q -29.1(3) . . . . ?
C00K C00L C00M C009 2.1(4) . . . . ?
C00M C009 C00G C00T 65.9(3) . . . . ?
C00M C009 C00G C00V -58.2(3) . . . . ?
C00N C00F C00H C006 -109.3(2) . . . . ?
C00N C00F C00H C00C 66.8(3) . . . . ?
C00O C00B C00K C00L 179.8(2) . . . . ?
C00U C00F C00H C006 127.7(2) . . . . ?
C00U C00F C00H C00C -56.2(3) . . . . ?
