# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1520528'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_audit_creation_method           'Jana2006 Version : 31/01/2016'
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C21 H38 Mn1 N3 O2 P2'
_chemical_formula_weight         481.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P -2xab;-2ybc;-2zac'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z

_cell_length_a                   11.717(3)
_cell_length_b                   14.835(4)
_cell_length_c                   28.548(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4962(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      30.09
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.2889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2048

_exptl_absorpt_coefficient_mu    0.682
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.89
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            33947
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_full        30.14
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             7196
_reflns_number_gt                5714
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_gt          0.0465
_refine_ls_R_factor_all          0.0517
_refine_ls_wR_factor_ref         0.0476
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_goodness_of_fit_gt    2.41
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         7196
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_number_constraints    148
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0469
_refine_ls_shift/su_mean         0.0060
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.512610(19) 0.351620(15) 0.129986(8) Uani 0.02170(7) 8 1 d . . .
P1 P 0.62210(4) 0.46742(3) 0.147489(15) Uani 0.02809(13) 8 1 d . . .
P2 P 0.35859(3) 0.27577(3) 0.111781(14) Uani 0.02167(11) 8 1 d . . .
O1 O 0.59322(13) 0.22713(10) 0.20281(5) Uani 0.0579(5) 8 1 d . . .
O2 O 0.67195(10) 0.26315(8) 0.06431(4) Uani 0.0371(4) 8 1 d . . .
N1 N 0.44478(11) 0.44362(8) 0.08353(4) Uani 0.0208(4) 8 1 d . . .
N2 N 0.59274(12) 0.54036(9) 0.10197(5) Uani 0.0309(4) 8 1 d . . .
N3 N 0.29321(11) 0.34504(8) 0.07164(5) Uani 0.0262(4) 8 1 d . . .
C1 C 0.49787(13) 0.52344(10) 0.07534(5) Uani 0.0251(5) 8 1 d . . .
C2 C 0.45671(15) 0.58428(11) 0.04137(6) Uani 0.0309(5) 8 1 d . . .
C3 C 0.36069(15) 0.56203(12) 0.01686(6) Uani 0.0333(5) 8 1 d . . .
C4 C 0.30238(15) 0.48312(11) 0.02589(5) Uani 0.0301(5) 8 1 d . . .
C5 C 0.34660(13) 0.42483(10) 0.05999(5) Uani 0.0231(4) 8 1 d . . .
C6 C 0.59217(19) 0.53918(13) 0.19937(6) Uani 0.0457(7) 8 1 d . . .
C7 C 0.4769(2) 0.58498(17) 0.19549(8) Uani 0.0629(9) 8 1 d . . .
C8 C 0.5985(3) 0.48441(18) 0.24449(7) Uani 0.0742(11) 8 1 d . . .
C9 C 0.78012(16) 0.45941(14) 0.14697(7) Uani 0.0441(7) 8 1 d . . .
C10 C 0.82828(18) 0.44866(17) 0.09772(8) Uani 0.0600(9) 8 1 d . . .
C11 C 0.81965(19) 0.37965(19) 0.17710(10) Uani 0.0708(10) 8 1 d . . .
C12 C 0.24544(15) 0.25399(14) 0.15603(6) Uani 0.0384(6) 8 1 d . . .
C13 C 0.1751(2) 0.33839(18) 0.16557(8) Uani 0.0615(9) 8 1 d . . .
C14 C 0.2956(2) 0.21911(18) 0.20189(7) Uani 0.0587(9) 8 1 d . . .
C15 C 0.36115(14) 0.16710(10) 0.07970(6) Uani 0.0294(5) 8 1 d . . .
C16 C 0.41202(18) 0.17663(14) 0.03111(7) Uani 0.0471(7) 8 1 d . . .
C17 C 0.4229(2) 0.09515(14) 0.10786(9) Uani 0.0651(9) 8 1 d . . .
C18 C 0.64870(18) 0.62879(13) 0.09714(8) Uani 0.0483(7) 8 1 d . . .
C19 C 0.18547(14) 0.32223(12) 0.04844(7) Uani 0.0366(6) 8 1 d . . .
C20 C 0.56062(15) 0.27733(12) 0.17430(6) Uani 0.0348(6) 8 1 d . . .
C21 C 0.60748(13) 0.30021(10) 0.08906(6) Uani 0.0245(4) 8 1 d . . .
H1c2 H 0.495419 0.640215 0.035593 Uiso 0.0371 8 1 d . . .
H1c3 H 0.333275 0.601994 -0.007079 Uiso 0.04 8 1 d . . .
H1c4 H 0.233533 0.468575 0.009297 Uiso 0.0362 8 1 d . . .
H1c6 H 0.649901 0.58507 0.200288 Uiso 0.0549 8 1 d . . .
H1c7 H 0.47558 0.622373 0.168054 Uiso 0.0755 8 1 d . . .
H2c7 H 0.418152 0.540123 0.193214 Uiso 0.0755 8 1 d . . .
H3c7 H 0.464093 0.621465 0.222764 Uiso 0.0755 8 1 d . . .
H1c8 H 0.676812 0.471152 0.251565 Uiso 0.0891 8 1 d . . .
H2c8 H 0.565637 0.518473 0.2697 Uiso 0.0891 8 1 d . . .
H3c8 H 0.556996 0.429111 0.240608 Uiso 0.0891 8 1 d . . .
H1c9 H 0.808391 0.515068 0.159605 Uiso 0.0529 8 1 d . . .
H1c10 H 0.810848 0.501394 0.079594 Uiso 0.072 8 1 d . . .
H2c10 H 0.90955 0.441091 0.099405 Uiso 0.072 8 1 d . . .
H3c10 H 0.794791 0.396708 0.083121 Uiso 0.072 8 1 d . . .
H1c11 H 0.78663 0.384378 0.207776 Uiso 0.0849 8 1 d . . .
H2c11 H 0.795711 0.324244 0.162775 Uiso 0.0849 8 1 d . . .
H3c11 H 0.901357 0.380432 0.179594 Uiso 0.0849 8 1 d . . .
H1c12 H 0.196474 0.208433 0.143128 Uiso 0.0461 8 1 d . . .
H1c13 H 0.140689 0.35873 0.136938 Uiso 0.0738 8 1 d . . .
H2c13 H 0.116498 0.324786 0.187985 Uiso 0.0738 8 1 d . . .
H3c13 H 0.223766 0.384823 0.177792 Uiso 0.0738 8 1 d . . .
H1c14 H 0.337898 0.164852 0.196016 Uiso 0.0704 8 1 d . . .
H2c14 H 0.345501 0.263859 0.214951 Uiso 0.0704 8 1 d . . .
H3c14 H 0.234972 0.206663 0.223565 Uiso 0.0704 8 1 d . . .
H1c15 H 0.283347 0.148353 0.075654 Uiso 0.0353 8 1 d . . .
H1c16 H 0.36651 0.217638 0.013003 Uiso 0.0566 8 1 d . . .
H2c16 H 0.488447 0.199474 0.033544 Uiso 0.0566 8 1 d . . .
H3c16 H 0.4133 0.11881 0.016019 Uiso 0.0566 8 1 d . . .
H1c17 H 0.385218 0.087117 0.137429 Uiso 0.0781 8 1 d . . .
H2c17 H 0.422093 0.039342 0.090845 Uiso 0.0781 8 1 d . . .
H3c17 H 0.500416 0.113539 0.113105 Uiso 0.0781 8 1 d . . .
H1c18 H 0.708301 0.634121 0.120045 Uiso 0.0579 8 1 d . . .
H2c18 H 0.680733 0.634123 0.066309 Uiso 0.0579 8 1 d . . .
H3c18 H 0.593539 0.67575 0.101903 Uiso 0.0579 8 1 d . . .
H1c19 H 0.156194 0.267009 0.061209 Uiso 0.044 8 1 d . . .
H2c19 H 0.131223 0.369746 0.053459 Uiso 0.044 8 1 d . . .
H3c19 H 0.198406 0.31497 0.015446 Uiso 0.044 8 1 d . . .
H1 H 0.4207(18) 0.4041(14) 0.1723(7) Uiso 0.055(6) 8 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 P1 . . 2.2015(9) ?
Mn1 P2 . . 2.1893(9) ?
Mn1 N1 . . 2.0624(14) ?
Mn1 C20 . . 1.7696(18) ?
Mn1 C21 . . 1.7839(16) ?
Mn1 H1 . . 1.80(2) ?
P1 N2 . . 1.7257(15) ?
P1 C6 . . 1.857(2) ?
P1 C9 . . 1.855(2) ?
P2 N3 . . 1.7194(14) ?
P2 C12 . . 1.8594(19) ?
P2 C15 . . 1.8543(18) ?
O1 C20 . . 1.167(2) ?
O2 C21 . . 1.171(2) ?
N1 C1 . . 1.358(2) ?
N1 C5 . . 1.361(2) ?
N2 C1 . . 1.370(2) ?
N2 C18 . . 1.473(2) ?
N3 C5 . . 1.380(2) ?
N3 C19 . . 1.465(2) ?
C1 C2 . . 1.410(2) ?
C2 C3 . . 1.365(2) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.380(2) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.401(2) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.516(3) ?
C6 C8 . . 1.525(3) ?
C6 H1c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.523(3) ?
C9 C11 . . 1.534(4) ?
C9 H1c9 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C10 H3c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 C13 . . 1.524(3) ?
C12 C14 . . 1.526(3) ?
C12 H1c12 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?
C15 C16 . . 1.516(3) ?
C15 C17 . . 1.520(3) ?
C15 H1c15 . . 0.96 ?
C16 H1c16 . . 0.96 ?
C16 H2c16 . . 0.96 ?
C16 H3c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C18 H3c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C19 H3c19 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Mn1 P2 . . . 159.277(19) ?
P1 Mn1 N1 . . . 81.61(4) ?
P1 Mn1 C20 . . . 97.96(6) ?
P1 Mn1 C21 . . . 96.85(5) ?
P1 Mn1 H1 . . . 81.8(7) ?
P2 Mn1 N1 . . . 82.52(4) ?
P2 Mn1 C20 . . . 96.41(6) ?
P2 Mn1 C21 . . . 97.95(5) ?
P2 Mn1 H1 . . . 83.6(7) ?
N1 Mn1 C20 . . . 173.92(7) ?
N1 Mn1 C21 . . . 95.85(6) ?
N1 Mn1 H1 . . . 85.1(6) ?
C20 Mn1 C21 . . . 90.23(8) ?
C20 Mn1 H1 . . . 88.8(6) ?
C21 Mn1 H1 . . . 178.3(6) ?
Mn1 P1 N2 . . . 101.67(5) ?
Mn1 P1 C6 . . . 121.22(7) ?
Mn1 P1 C9 . . . 121.99(7) ?
N2 P1 C6 . . . 101.73(8) ?
N2 P1 C9 . . . 103.48(8) ?
C6 P1 C9 . . . 103.38(10) ?
Mn1 P2 N3 . . . 102.61(5) ?
Mn1 P2 C12 . . . 121.05(6) ?
Mn1 P2 C15 . . . 123.42(6) ?
N3 P2 C12 . . . 103.83(8) ?
N3 P2 C15 . . . 101.40(7) ?
C12 P2 C15 . . . 101.30(8) ?
Mn1 N1 C1 . . . 120.75(10) ?
Mn1 N1 C5 . . . 120.52(10) ?
C1 N1 C5 . . . 118.73(12) ?
P1 N2 C1 . . . 117.69(11) ?
P1 N2 C18 . . . 122.71(12) ?
C1 N2 C18 . . . 118.19(14) ?
P2 N3 C5 . . . 118.13(10) ?
P2 N3 C19 . . . 123.17(11) ?
C5 N3 C19 . . . 118.68(13) ?
N1 C1 N2 . . . 115.85(13) ?
N1 C1 C2 . . . 121.34(14) ?
N2 C1 C2 . . . 122.81(14) ?
C1 C2 C3 . . . 118.66(15) ?
C1 C2 H1c2 . . . 120.67 ?
C3 C2 H1c2 . . . 120.67 ?
C2 C3 C4 . . . 121.15(16) ?
C2 C3 H1c3 . . . 119.43 ?
C4 C3 H1c3 . . . 119.42 ?
C3 C4 C5 . . . 118.05(15) ?
C3 C4 H1c4 . . . 120.98 ?
C5 C4 H1c4 . . . 120.97 ?
N1 C5 N3 . . . 116.09(13) ?
N1 C5 C4 . . . 121.95(14) ?
N3 C5 C4 . . . 121.96(14) ?
P1 C6 C7 . . . 111.53(15) ?
P1 C6 C8 . . . 111.03(15) ?
P1 C6 H1c6 . . . 107.18 ?
C7 C6 C8 . . . 110.11(19) ?
C7 C6 H1c6 . . . 108.16 ?
C8 C6 H1c6 . . . 108.69 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
C6 C8 H1c8 . . . 109.47 ?
C6 C8 H2c8 . . . 109.47 ?
C6 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
P1 C9 C10 . . . 112.56(14) ?
P1 C9 C11 . . . 110.25(14) ?
P1 C9 H1c9 . . . 106.63 ?
C10 C9 C11 . . . 108.95(18) ?
C10 C9 H1c9 . . . 108 ?
C11 C9 H1c9 . . . 110.4 ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.47 ?
C9 C10 H3c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 109.47 ?
H1c10 C10 H3c10 . . . 109.47 ?
H2c10 C10 H3c10 . . . 109.47 ?
C9 C11 H1c11 . . . 109.47 ?
C9 C11 H2c11 . . . 109.47 ?
C9 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
P2 C12 C13 . . . 111.37(15) ?
P2 C12 C14 . . . 111.55(13) ?
P2 C12 H1c12 . . . 106.73 ?
C13 C12 C14 . . . 109.50(17) ?
C13 C12 H1c12 . . . 108.89 ?
C14 C12 H1c12 . . . 108.7 ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C12 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
C12 C14 H1c14 . . . 109.47 ?
C12 C14 H2c14 . . . 109.47 ?
C12 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?
P2 C15 C16 . . . 112.15(12) ?
P2 C15 C17 . . . 110.92(13) ?
P2 C15 H1c15 . . . 107.21 ?
C16 C15 C17 . . . 111.24(16) ?
C16 C15 H1c15 . . . 106.86 ?
C17 C15 H1c15 . . . 108.2 ?
C15 C16 H1c16 . . . 109.47 ?
C15 C16 H2c16 . . . 109.47 ?
C15 C16 H3c16 . . . 109.47 ?
H1c16 C16 H2c16 . . . 109.47 ?
H1c16 C16 H3c16 . . . 109.47 ?
H2c16 C16 H3c16 . . . 109.47 ?
C15 C17 H1c17 . . . 109.47 ?
C15 C17 H2c17 . . . 109.47 ?
C15 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
N2 C18 H1c18 . . . 109.47 ?
N2 C18 H2c18 . . . 109.47 ?
N2 C18 H3c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 109.47 ?
H1c18 C18 H3c18 . . . 109.47 ?
H2c18 C18 H3c18 . . . 109.47 ?
N3 C19 H1c19 . . . 109.47 ?
N3 C19 H2c19 . . . 109.47 ?
N3 C19 H3c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 109.47 ?
H1c19 C19 H3c19 . . . 109.47 ?
H2c19 C19 H3c19 . . . 109.47 ?
Mn1 C20 O1 . . . 178.55(16) ?
Mn1 C21 O2 . . . 175.98(14) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

