# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_halse72_0m
_database_code_depnum_ccdc_archive 'CCDC 2480284'
loop_
_audit_author_name
_audit_author_address
'Bikash Kumar Shaw'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Mn N12, 2(C21 H22 P)'
_chemical_formula_sum            'C50 H40 Mn N12 P2'
_chemical_formula_weight         925.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.557(6)
_cell_length_b                   7.499(2)
_cell_length_c                   21.216(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.519(14)
_cell_angle_gamma                90
_cell_volume                     2416.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.154
_cell_measurement_theta_min      2.683
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.7391
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.255
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            116479
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4138
_reflns_number_total             5326
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.194
_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)+(0.0580P)²+2.3343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_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. Restrained planarity
 N008, C00R, N00X, C00Q, N00T
 with sigma of 0.1
 N008, C2, N00Y, C1, N00T
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C00Q) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N00Y) \\sim Ueq, Uanis(N00X) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C00R) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1) = Uanis(C00Q)
4. Others
 Sof(C1)=Sof(N00Y)=Sof(C2)=1-FVAR(1)
 Sof(C00Q)=Sof(C00R)=Sof(N00X)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00K(H00F,H00G)
5.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E), C00H(H00H),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00S(H00S), C00U(H00U), C00V(H00V)
5.c Idealised Me refined as rotating group:
 C00W(H00I,H00K,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn01 Mn 1.000000 0.000000 0.500000 0.0426(2) Uani 1 2 d S . P A .
P002 P 0.48207(4) 0.33661(10) 0.68274(3) 0.0427(2) Uani 1 1 d . . . . .
N003 N 1.09820(18) 0.8227(3) 0.56615(14) 0.0596(7) Uani 1 1 d . . . . .
N004 N 1.07827(18) 0.2463(3) 0.53328(14) 0.0594(7) Uani 1 1 d . . . . .
C005 C 0.42361(18) 0.1828(4) 0.62384(13) 0.0439(6) Uani 1 1 d . . . . .
C006 C 0.40931(17) 0.4868(3) 0.71216(13) 0.0407(6) Uani 1 1 d . . . . .
C007 C 0.40805(19) 0.4929(4) 0.77764(14) 0.0473(6) Uani 1 1 d . . . . .
H007 H 0.442598 0.411595 0.806961 0.057 Uiso 1 1 calc R U . . .
N008 N 0.9243(2) 0.0355(4) 0.57401(16) 0.0695(8) Uani 1 1 d . . . . .
C009 C 0.33330(19) 0.1921(4) 0.59880(14) 0.0485(6) Uani 1 1 d . . . . .
H009 H 0.299386 0.282784 0.613103 0.058 Uiso 1 1 calc R U . . .
C00A C 0.35814(19) 0.6066(4) 0.66966(14) 0.0492(6) Uani 1 1 d . . . . .
H00A H 0.359041 0.603322 0.625041 0.059 Uiso 1 1 calc R U . . .
C00B C 0.54706(19) 0.2129(4) 0.74878(15) 0.0522(7) Uani 1 1 d . . . . .
H00B H 0.596893 0.157447 0.733872 0.063 Uiso 1 1 calc R U . . .
H00C H 0.572162 0.297765 0.783662 0.063 Uiso 1 1 calc R U . . .
C00C C 0.55394(19) 0.4714(4) 0.64601(14) 0.0480(6) Uani 1 1 d . . . . .
C00D C 0.3559(2) 0.6187(5) 0.79976(15) 0.0560(7) Uani 1 1 d . . . . .
H00D H 0.355281 0.623688 0.844396 0.067 Uiso 1 1 calc R U . . .
C00E C 0.3061(2) 0.7300(4) 0.69217(15) 0.0543(7) Uani 1 1 d . . . . .
H00E H 0.270944 0.810615 0.662961 0.065 Uiso 1 1 calc R U . . .
C00F C 1.1118(2) 0.3818(4) 0.54529(17) 0.0584(8) Uani 1 1 d . . . . .
C00G C 1.1221(2) 0.6791(4) 0.56297(18) 0.0593(8) Uani 1 1 d . . . . .
C00H C 0.4730(2) 0.0472(5) 0.60276(16) 0.0567(7) Uani 1 1 d . . . . .
H00H H 0.534523 0.038766 0.619889 0.068 Uiso 1 1 calc R U . . .
N00I N 1.1583(2) 0.5242(4) 0.5599(3) 0.1179(19) Uani 1 1 d . . . . .
C00J C 0.2927(2) 0.0695(5) 0.55309(15) 0.0575(8) Uani 1 1 d . . . . .
H00J H 0.231047 0.075955 0.536187 0.069 Uiso 1 1 calc R U . . .
C00K C 0.4982(2) 0.0661(5) 0.77735(17) 0.0629(8) Uani 1 1 d . . . . .
H00F H 0.440649 0.112377 0.782848 0.075 Uiso 1 1 calc R U . . .
H00G H 0.486949 -0.036176 0.747200 0.075 Uiso 1 1 calc R U . . .
C00L C 0.3424(2) -0.0631(5) 0.53194(16) 0.0614(8) Uani 1 1 d . . . . .
H00L H 0.314728 -0.146241 0.500180 0.074 Uiso 1 1 calc R U . . .
C00M C 0.3051(2) 0.7364(4) 0.75744(16) 0.0575(8) Uani 1 1 d . . . . .
H00M H 0.269539 0.821747 0.772901 0.069 Uiso 1 1 calc R U . . .
C00N C 0.4317(2) -0.0737(5) 0.55708(17) 0.0643(9) Uani 1 1 d . . . . .
H00N H 0.465211 -0.165162 0.542806 0.077 Uiso 1 1 calc R U . . .
C00O C 0.5621(2) 0.4485(5) 0.58265(17) 0.0649(9) Uani 1 1 d . . . . .
H00O H 0.525600 0.365294 0.555441 0.078 Uiso 1 1 calc R U . . .
C00P C 0.6066(3) 0.5949(5) 0.68484(18) 0.0719(10) Uani 1 1 d . . . . .
H00P H 0.600301 0.613515 0.727890 0.086 Uiso 1 1 calc R U . . .
C00Q C 0.7645(6) 0.1055(12) 0.6544(4) 0.0613(15) Uani 0.803(16) 1 d . U P A 1
C00R C 0.8811(9) 0.0430(14) 0.6089(4) 0.0575(19) Uani 0.803(16) 1 d . U P A 1
C00S C 0.6241(3) 0.5480(6) 0.5591(2) 0.0808(12) Uani 1 1 d . . . . .
H00S H 0.629655 0.532934 0.515700 0.097 Uiso 1 1 calc R U . . .
N00T N 0.6961(3) 0.1466(7) 0.6588(2) 0.1151(16) Uani 1 1 d . . . . .
C00U C 0.6764(3) 0.6665(6) 0.5981(2) 0.0866(13) Uani 1 1 d . . . . .
H00U H 0.718844 0.732911 0.581752 0.104 Uiso 1 1 calc R U . . .
C00V C 0.6688(3) 0.6918(7) 0.6610(2) 0.0954(15) Uani 1 1 d . . . . .
H00V H 0.705818 0.774897 0.687831 0.114 Uiso 1 1 calc R U . . .
C00W C 0.5518(4) 0.0041(7) 0.8422(2) 0.1048(17) Uani 1 1 d . . . . .
H00I H 0.608526 -0.042744 0.836707 0.157 Uiso 1 1 calc R U . . .
H00K H 0.519609 -0.089770 0.859479 0.157 Uiso 1 1 calc R U . . .
H00Q H 0.561911 0.104923 0.872336 0.157 Uiso 1 1 calc R U . . .
N00X N 0.8411(3) 0.0395(13) 0.6556(2) 0.107(3) Uani 0.803(16) 1 d . U P A 1
C1 C 0.752(3) 0.144(6) 0.643(2) 0.0613(15) Uani 0.197(16) 1 d . U P A 2
N00Y N 0.824(3) 0.183(4) 0.635(3) 0.18(2) Uani 0.197(16) 1 d . U P A 2
C2 C 0.872(3) 0.095(7) 0.6021(19) 0.074(12) Uani 0.197(16) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn01 N003 2.267(3) 3_766 ?
Mn01 N003 2.267(3) 1_545 ?
Mn01 N004 2.240(3) 3_756 ?
Mn01 N004 2.240(3) . ?
Mn01 N008 2.174(3) 3_756 ?
Mn01 N008 2.174(3) . ?
P002 C005 1.796(3) . ?
P002 C006 1.802(3) . ?
P002 C00B 1.798(3) . ?
P002 C00C 1.805(3) . ?
N003 C00G 1.146(4) . ?
N004 C00F 1.145(4) . ?
C005 C009 1.392(4) . ?
C005 C00H 1.404(4) . ?
C006 C007 1.394(4) . ?
C006 C00A 1.394(4) . ?
C007 H007 0.9500 . ?
C007 C00D 1.390(4) . ?
N008 C00R 1.104(13) . ?
N008 C2 1.20(5) . ?
C009 H009 0.9500 . ?
C009 C00J 1.385(4) . ?
C00A H00A 0.9500 . ?
C00A C00E 1.381(4) . ?
C00B H00B 0.9900 . ?
C00B H00C 0.9900 . ?
C00B C00K 1.535(4) . ?
C00C C00O 1.388(5) . ?
C00C C00P 1.384(5) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.379(5) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.389(4) . ?
C00F N00I 1.290(4) . ?
C00G N00I 1.298(4) . ?
C00H H00H 0.9500 . ?
C00H C00N 1.379(5) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.392(5) . ?
C00K H00F 0.9900 . ?
C00K H00G 0.9900 . ?
C00K C00W 1.520(6) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.379(5) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00S 1.395(5) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.390(5) . ?
C00Q N00T 1.132(10) . ?
C00Q N00X 1.286(9) . ?
C00R N00X 1.279(13) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.358(6) . ?
N00T C1 1.00(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.378(6) . ?
C00V H00V 0.9500 . ?
C00W H00I 0.9800 . ?
C00W H00K 0.9800 . ?
C00W H00Q 0.9800 . ?
C1 N00Y 1.21(5) . ?
N00Y C2 1.30(6) . ?

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
N003 Mn01 N003 180.00(14) 1_545 3_766 ?
N004 Mn01 N003 87.66(10) . 3_766 ?
N004 Mn01 N003 92.34(10) . 1_545 ?
N004 Mn01 N003 87.66(10) 3_756 1_545 ?
N004 Mn01 N003 92.34(10) 3_756 3_766 ?
N004 Mn01 N004 180.0 . 3_756 ?
N008 Mn01 N003 91.30(12) . 1_545 ?
N008 Mn01 N003 88.70(12) . 3_766 ?
N008 Mn01 N003 88.70(12) 3_756 1_545 ?
N008 Mn01 N003 91.30(12) 3_756 3_766 ?
N008 Mn01 N004 90.80(12) 3_756 3_756 ?
N008 Mn01 N004 90.80(12) . . ?
N008 Mn01 N004 89.20(12) . 3_756 ?
N008 Mn01 N004 89.20(12) 3_756 . ?
N008 Mn01 N008 180.00(17) 3_756 . ?
C005 P002 C006 112.40(13) . . ?
C005 P002 C00B 108.97(15) . . ?
C005 P002 C00C 109.08(13) . . ?
C006 P002 C00C 107.10(13) . . ?
C00B P002 C006 110.01(14) . . ?
C00B P002 C00C 109.22(14) . . ?
C00G N003 Mn01 134.3(3) . 1_565 ?
C00F N004 Mn01 172.6(3) . . ?
C009 C005 P002 123.4(2) . . ?
C009 C005 C00H 119.4(3) . . ?
C00H C005 P002 117.2(2) . . ?
C007 C006 P002 120.7(2) . . ?
C00A C006 P002 119.5(2) . . ?
C00A C006 C007 119.6(3) . . ?
C006 C007 H007 120.2 . . ?
C00D C007 C006 119.6(3) . . ?
C00D C007 H007 120.2 . . ?
C00R N008 Mn01 174.1(6) . . ?
C2 N008 Mn01 160.2(16) . . ?
C005 C009 H009 119.9 . . ?
C00J C009 C005 120.2(3) . . ?
C00J C009 H009 119.9 . . ?
C006 C00A H00A 119.9 . . ?
C00E C00A C006 120.2(3) . . ?
C00E C00A H00A 119.9 . . ?
P002 C00B H00B 108.3 . . ?
P002 C00B H00C 108.3 . . ?
H00B C00B H00C 107.4 . . ?
C00K C00B P002 115.8(2) . . ?
C00K C00B H00B 108.3 . . ?
C00K C00B H00C 108.3 . . ?
C00O C00C P002 123.0(3) . . ?
C00P C00C P002 117.4(2) . . ?
C00P C00C C00O 119.5(3) . . ?
C007 C00D H00D 119.7 . . ?
C00M C00D C007 120.6(3) . . ?
C00M C00D H00D 119.7 . . ?
C00A C00E H00E 119.9 . . ?
C00A C00E C00M 120.2(3) . . ?
C00M C00E H00E 119.9 . . ?
N004 C00F N00I 173.2(3) . . ?
N003 C00G N00I 173.3(4) . . ?
C005 C00H H00H 120.1 . . ?
C00N C00H C005 119.8(3) . . ?
C00N C00H H00H 120.1 . . ?
C00F N00I C00G 121.8(3) . . ?
C009 C00J H00J 120.0 . . ?
C009 C00J C00L 119.9(3) . . ?
C00L C00J H00J 120.0 . . ?
C00B C00K H00F 109.5 . . ?
C00B C00K H00G 109.5 . . ?
H00F C00K H00G 108.1 . . ?
C00W C00K C00B 110.8(3) . . ?
C00W C00K H00F 109.5 . . ?
C00W C00K H00G 109.5 . . ?
C00J C00L H00L 120.0 . . ?
C00N C00L C00J 120.0(3) . . ?
C00N C00L H00L 120.0 . . ?
C00D C00M C00E 119.9(3) . . ?
C00D C00M H00M 120.1 . . ?
C00E C00M H00M 120.1 . . ?
C00H C00N H00N 119.7 . . ?
C00L C00N C00H 120.7(3) . . ?
C00L C00N H00N 119.7 . . ?
C00C C00O H00O 120.1 . . ?
C00C C00O C00S 119.7(4) . . ?
C00S C00O H00O 120.1 . . ?
C00C C00P H00P 119.9 . . ?
C00C C00P C00V 120.1(4) . . ?
C00V C00P H00P 119.9 . . ?
N00T C00Q N00X 171.1(8) . . ?
N008 C00R N00X 170.9(10) . . ?
C00O C00S H00S 119.9 . . ?
C00U C00S C00O 120.1(4) . . ?
C00U C00S H00S 119.9 . . ?
C00S C00U H00U 119.5 . . ?
C00S C00U C00V 120.9(4) . . ?
C00V C00U H00U 119.5 . . ?
C00P C00V H00V 120.2 . . ?
C00U C00V C00P 119.6(4) . . ?
C00U C00V H00V 120.2 . . ?
C00K C00W H00I 109.5 . . ?
C00K C00W H00K 109.5 . . ?
C00K C00W H00Q 109.5 . . ?
H00I C00W H00K 109.5 . . ?
H00I C00W H00Q 109.5 . . ?
H00K C00W H00Q 109.5 . . ?
C00R N00X C00Q 125.5(7) . . ?
N00T C1 N00Y 162(6) . . ?
C1 N00Y C2 128(4) . . ?
N008 C2 N00Y 170(5) . . ?

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
Mn01 N008 C2 N00Y -72(17) . . . . ?
P002 C005 C009 C00J 179.5(2) . . . . ?
P002 C005 C00H C00N -179.3(3) . . . . ?
P002 C006 C007 C00D 175.4(2) . . . . ?
P002 C006 C00A C00E -176.0(2) . . . . ?
P002 C00B C00K C00W -165.5(3) . . . . ?
P002 C00C C00O C00S -174.9(3) . . . . ?
P002 C00C C00P C00V 174.4(4) . . . . ?
C005 P002 C006 C007 120.6(2) . . . . ?
C005 P002 C006 C00A -63.7(3) . . . . ?
C005 P002 C00B C00K -50.1(3) . . . . ?
C005 P002 C00C C00O -2.2(3) . . . . ?
C005 P002 C00C C00P -178.1(3) . . . . ?
C005 C009 C00J C00L -0.2(5) . . . . ?
C005 C00H C00N C00L -0.1(5) . . . . ?
C006 P002 C005 C009 6.6(3) . . . . ?
C006 P002 C005 C00H -173.3(2) . . . . ?
C006 P002 C00B C00K 73.5(3) . . . . ?
C006 P002 C00C C00O -124.1(3) . . . . ?
C006 P002 C00C C00P 60.0(3) . . . . ?
C006 C007 C00D C00M 0.4(5) . . . . ?
C006 C00A C00E C00M 0.6(5) . . . . ?
C007 C006 C00A C00E -0.3(4) . . . . ?
C007 C00D C00M C00E -0.2(5) . . . . ?
C009 C005 C00H C00N 0.7(5) . . . . ?
C009 C00J C00L C00N 0.8(5) . . . . ?
C00A C006 C007 C00D -0.2(4) . . . . ?
C00A C00E C00M C00D -0.3(5) . . . . ?
C00B P002 C005 C009 128.8(3) . . . . ?
C00B P002 C005 C00H -51.1(3) . . . . ?
C00B P002 C006 C007 -1.0(3) . . . . ?
C00B P002 C006 C00A 174.6(2) . . . . ?
C00B P002 C00C C00O 116.8(3) . . . . ?
C00B P002 C00C C00P -59.1(3) . . . . ?
C00C P002 C005 C009 -112.0(3) . . . . ?
C00C P002 C005 C00H 68.1(3) . . . . ?
C00C P002 C006 C007 -119.6(2) . . . . ?
C00C P002 C006 C00A 56.1(3) . . . . ?
C00C P002 C00B C00K -169.2(2) . . . . ?
C00C C00O C00S C00U 0.2(6) . . . . ?
C00C C00P C00V C00U 1.3(7) . . . . ?
C00H C005 C009 C00J -0.6(4) . . . . ?
C00J C00L C00N C00H -0.6(5) . . . . ?
C00O C00C C00P C00V -1.7(6) . . . . ?
C00O C00S C00U C00V -0.6(7) . . . . ?
C00P C00C C00O C00S 0.9(5) . . . . ?
C00S C00U C00V C00P -0.1(8) . . . . ?
N00T C1 N00Y C2 177(10) . . . . ?
C1 N00Y C2 N008 175(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_halse67_0m
_database_code_depnum_ccdc_archive 'CCDC 2480285'
loop_
_audit_author_name
_audit_author_address
'Bikash Kumar Shaw'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Fe N12, 2(C21 H22 P)'
_chemical_formula_sum            'C50 H44 Fe N12 P2'
_chemical_formula_weight         930.76
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4288(7)
_cell_length_b                   7.3833(3)
_cell_length_c                   21.1645(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.184(2)
_cell_angle_gamma                90
_cell_volume                     2347.42(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.226
_cell_measurement_theta_min      2.930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.9692.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            136417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4447
_reflns_number_total             5376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0194(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.168
_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)+(0.0513P)²+4.9222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C15(H15), C18(H18), C13(H13), C19(H19), C14(H14),
 C22(H22), C20(H20), C6(H6), C21(H21), C10(H10), C9(H9), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe1 Fe 1.000000 0.000000 0.500000 0.02014(16) Uani 1 2 d S . P . .
P1 P 0.48131(4) 0.33809(9) 0.68157(3) 0.02140(17) Uani 1 1 d . . . . .
N1 N 1.09341(15) 0.8265(3) 0.56797(11) 0.0275(5) Uani 1 1 d . . . . .
N3 N 1.07512(15) 0.2430(3) 0.53310(11) 0.0279(5) Uani 1 1 d . . . . .
N4 N 0.92380(16) 0.0378(4) 0.56966(12) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.35557(16) 0.6109(4) 0.66944(12) 0.0243(5) Uani 1 1 d . . . . .
H16 H 0.355193 0.608287 0.624496 0.029 Uiso 1 1 calc R U . . .
C11 C 0.40839(16) 0.4883(3) 0.71184(12) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.40941(17) 0.4938(3) 0.77819(12) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.445313 0.411366 0.807379 0.028 Uiso 1 1 calc R U . . .
C17 C 0.42169(16) 0.1835(3) 0.62190(12) 0.0226(5) Uani 1 1 d . . . . .
C15 C 0.30387(17) 0.7359(4) 0.69283(12) 0.0265(5) Uani 1 1 d . . . . .
H15 H 0.267540 0.818080 0.663829 0.032 Uiso 1 1 calc R U . . .
C18 C 0.32960(17) 0.1909(4) 0.59783(12) 0.0245(5) Uani 1 1 d . . . . .
H18 H 0.295288 0.281220 0.612840 0.029 Uiso 1 1 calc R U . . .
C1 C 1.12014(17) 0.6811(4) 0.56481(14) 0.0303(6) Uani 1 1 d . . . . .
C23 C 0.54768(17) 0.2100(4) 0.74696(13) 0.0267(5) Uani 1 1 d . . . . .
H23A H 0.596884 0.152411 0.731384 0.032 Uiso 1 1 calc R U . . .
H23B H 0.574659 0.294859 0.782203 0.032 Uiso 1 1 calc R U . . .
C13 C 0.35744(18) 0.6209(4) 0.80089(12) 0.0281(5) Uani 1 1 d . . . . .
H13 H 0.357929 0.625104 0.845832 0.034 Uiso 1 1 calc R U . . .
C19 C 0.28844(18) 0.0650(4) 0.55171(13) 0.0279(5) Uani 1 1 d . . . . .
H19 H 0.225876 0.069970 0.535014 0.033 Uiso 1 1 calc R U . . .
C14 C 0.30493(18) 0.7415(4) 0.75867(13) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.269667 0.827977 0.774673 0.035 Uiso 1 1 calc R U . . .
C2 C 1.11014(17) 0.3804(4) 0.54632(14) 0.0296(6) Uani 1 1 d . . . . .
N2 N 1.15847(18) 0.5245(4) 0.5622(2) 0.0568(10) Uani 1 1 d . . . . .
C22 C 0.47194(18) 0.0477(4) 0.60007(13) 0.0282(5) Uani 1 1 d . . . . .
H22 H 0.534486 0.041274 0.616739 0.034 Uiso 1 1 calc R U . . .
C5 C 0.55263(17) 0.4773(3) 0.64518(13) 0.0246(5) Uani 1 1 d . . . . .
N6 N 0.6951(2) 0.1589(5) 0.65548(16) 0.0520(8) Uani 1 1 d . . . . .
C3 C 0.88189(18) 0.0476(4) 0.60760(13) 0.0312(6) Uani 1 1 d . . . . .
C20 C 0.33840(19) -0.0681(4) 0.52994(13) 0.0304(6) Uani 1 1 d . . . . .
H20 H 0.309970 -0.153482 0.498378 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6064(2) 0.6028(4) 0.68555(14) 0.0378(7) Uani 1 1 d . . . . .
H6 H 0.599916 0.620982 0.728678 0.045 Uiso 1 1 calc R U . . .
C24 C 0.49775(19) 0.0621(4) 0.77545(14) 0.0306(6) Uani 1 1 d . . . . .
H24A H 0.439355 0.109249 0.779861 0.037 Uiso 1 1 calc R U . . .
H24B H 0.486964 -0.043196 0.745727 0.037 Uiso 1 1 calc R U . . .
C21 C 0.42995(19) -0.0761(4) 0.55436(13) 0.0316(6) Uani 1 1 d . . . . .
H21 H 0.463835 -0.167506 0.539490 0.038 Uiso 1 1 calc R U . . .
C4 C 0.76440(19) 0.1117(4) 0.65233(14) 0.0335(6) Uani 1 1 d . . . . .
N5 N 0.8436(2) 0.0448(6) 0.65590(14) 0.0586(10) Uani 1 1 d . . . . .
C10 C 0.5615(2) 0.4545(4) 0.58183(14) 0.0338(6) Uani 1 1 d . . . . .
H10 H 0.525185 0.369322 0.554190 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6239(2) 0.5565(5) 0.55886(16) 0.0410(7) Uani 1 1 d . . . . .
H9 H 0.629113 0.542533 0.515265 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6696(2) 0.7013(5) 0.66214(17) 0.0501(9) Uani 1 1 d . . . . .
H7 H 0.707100 0.785091 0.689588 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6775(2) 0.6767(5) 0.59892(17) 0.0464(8) Uani 1 1 d . . . . .
H8 H 0.720671 0.744011 0.583160 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5522(3) 0.0025(5) 0.84189(18) 0.0504(9) Uani 1 1 d . . . . .
H25A H 0.609854 -0.044828 0.837356 0.076 Uiso 1 1 calc R U . . .
H25B H 0.519933 -0.092325 0.859412 0.076 Uiso 1 1 calc R U . . .
H25C H 0.561835 0.106421 0.871466 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 N1 2.200(2) 1_545 ?
Fe1 N1 2.200(2) 3_766 ?
Fe1 N3 2.164(2) . ?
Fe1 N3 2.164(2) 3_756 ?
Fe1 N4 2.103(2) . ?
Fe1 N4 2.103(2) 3_756 ?
P1 C11 1.798(3) . ?
P1 C17 1.793(3) . ?
P1 C23 1.792(3) . ?
P1 C5 1.802(3) . ?
N1 C1 1.158(4) . ?
N3 C2 1.154(4) . ?
N4 C3 1.142(4) . ?
C16 H16 0.9500 . ?
C16 C11 1.398(3) . ?
C16 C15 1.383(4) . ?
C11 C12 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C17 C18 1.397(3) . ?
C17 C22 1.409(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C1 N2 1.305(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.537(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(4) . ?
C14 H14 0.9500 . ?
C2 N2 1.298(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(4) . ?
C5 C6 1.398(4) . ?
C5 C10 1.389(4) . ?
N6 C4 1.141(4) . ?
C3 N5 1.292(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.529(4) . ?
C21 H21 0.9500 . ?
C4 N5 1.304(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
N1 Fe1 N1 180.00(11) 3_766 1_545 ?
N3 Fe1 N1 92.77(8) 3_756 3_766 ?
N3 Fe1 N1 87.23(8) . 3_766 ?
N3 Fe1 N1 92.77(8) . 1_545 ?
N3 Fe1 N1 87.23(8) 3_756 1_545 ?
N3 Fe1 N3 180.0 3_756 . ?
N4 Fe1 N1 90.37(9) 3_756 3_766 ?
N4 Fe1 N1 89.63(9) 3_756 1_545 ?
N4 Fe1 N1 90.37(9) . 1_545 ?
N4 Fe1 N1 89.63(9) . 3_766 ?
N4 Fe1 N3 90.38(9) . . ?
N4 Fe1 N3 89.62(9) 3_756 . ?
N4 Fe1 N3 90.38(9) 3_756 3_756 ?
N4 Fe1 N3 89.62(9) . 3_756 ?
N4 Fe1 N4 180.00(14) 3_756 . ?
C11 P1 C5 107.04(12) . . ?
C17 P1 C11 112.41(11) . . ?
C17 P1 C5 109.10(12) . . ?
C23 P1 C11 110.12(12) . . ?
C23 P1 C17 108.62(13) . . ?
C23 P1 C5 109.51(12) . . ?
C1 N1 Fe1 133.7(2) . 1_565 ?
C2 N3 Fe1 173.9(2) . . ?
C3 N4 Fe1 176.0(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 120.1(2) . . ?
C16 C11 P1 119.39(19) . . ?
C16 C11 C12 119.7(2) . . ?
C12 C11 P1 120.66(19) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C18 C17 P1 123.23(19) . . ?
C18 C17 C22 119.9(2) . . ?
C22 C17 P1 116.87(19) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.2 . . ?
N1 C1 N2 174.1(3) . . ?
P1 C23 H23A 108.4 . . ?
P1 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 P1 115.38(18) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
N3 C2 N2 173.1(3) . . ?
C2 N2 C1 119.8(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.7(2) . . ?
C21 C22 H22 120.1 . . ?
C6 C5 P1 116.9(2) . . ?
C10 C5 P1 123.2(2) . . ?
C10 C5 C6 119.7(3) . . ?
N4 C3 N5 171.6(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.2(2) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N6 C4 N5 172.1(3) . . ?
C3 N5 C4 122.6(3) . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
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_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
P1 C11 C12 C13 175.0(2) . . . . ?
P1 C17 C18 C19 -179.7(2) . . . . ?
P1 C17 C22 C21 179.7(2) . . . . ?
P1 C23 C24 C25 -163.1(2) . . . . ?
P1 C5 C6 C7 173.4(3) . . . . ?
P1 C5 C10 C9 -174.3(2) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C11 P1 C17 C18 5.3(3) . . . . ?
C11 P1 C17 C22 -173.53(19) . . . . ?
C11 P1 C23 C24 72.2(2) . . . . ?
C11 P1 C5 C6 60.0(2) . . . . ?
C11 P1 C5 C10 -125.6(2) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C17 P1 C11 C16 -63.6(2) . . . . ?
C17 P1 C11 C12 121.6(2) . . . . ?
C17 P1 C23 C24 -51.3(2) . . . . ?
C17 P1 C5 C6 -178.2(2) . . . . ?
C17 P1 C5 C10 -3.8(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C17 C22 C21 C20 -0.3(4) . . . . ?
C15 C16 C11 P1 -175.4(2) . . . . ?
C15 C16 C11 C12 -0.6(4) . . . . ?
C18 C17 C22 C21 0.8(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C23 P1 C11 C16 175.1(2) . . . . ?
C23 P1 C11 C12 0.4(2) . . . . ?
C23 P1 C17 C18 127.4(2) . . . . ?
C23 P1 C17 C22 -51.4(2) . . . . ?
C23 P1 C5 C6 -59.4(3) . . . . ?
C23 P1 C5 C10 115.0(2) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?
C5 P1 C11 C16 56.1(2) . . . . ?
C5 P1 C11 C12 -118.6(2) . . . . ?
C5 P1 C17 C18 -113.3(2) . . . . ?
C5 P1 C17 C22 67.9(2) . . . . ?
C5 P1 C23 C24 -170.3(2) . . . . ?
C5 C6 C7 C8 1.2(6) . . . . ?
C5 C10 C9 C8 1.3(5) . . . . ?
C6 C5 C10 C9 0.0(4) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C10 C5 C6 C7 -1.2(5) . . . . ?
C10 C9 C8 C7 -1.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_halse65_0m
_database_code_depnum_ccdc_archive 'CCDC 2480288'
loop_
_audit_author_name
_audit_author_address
'Bikash Kumar Shaw'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Cu N12, 2(C21 H22 P)'
_chemical_formula_sum            'C50 H44 Cu N12 P2'
_chemical_formula_weight         938.45
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3571(11)
_cell_length_b                   7.2877(6)
_cell_length_c                   21.1224(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.040(2)
_cell_angle_gamma                90
_cell_volume                     2312.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.303
_cell_measurement_theta_min      2.964
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9371.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.665
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88420
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5003
_reflns_number_total             5763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.209
_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)+(0.0165P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.500000 0.500000 1.000000 0.01509(8) Uani 1 2 d S . P . .
P1 P 0.48261(3) 0.34070(7) 0.68193(2) 0.01452(10) Uani 1 1 d . . . . .
N1 N 0.43200(11) 0.7314(2) 0.97338(8) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.39417(12) 1.3137(2) 0.92049(9) 0.0236(4) Uani 1 1 d . . . . .
N3 N 0.57335(11) 0.5436(3) 0.93586(8) 0.0227(3) Uani 1 1 d . . . . .
N4 N 0.80123(14) 0.6641(3) 0.84433(11) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.39428(13) 0.8672(3) 0.96097(10) 0.0224(4) Uani 1 1 d . . . . .
N6 N 0.34215(13) 1.0084(3) 0.94696(14) 0.0434(6) Uani 1 1 d . . . . .
C3 C 0.37396(13) 1.1676(3) 0.93302(10) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.61498(13) 0.5502(3) 0.89658(9) 0.0208(4) Uani 1 1 d . . . . .
N5 N 0.65283(13) 0.5456(4) 0.84732(9) 0.0379(5) Uani 1 1 d . . . . .
C6 C 0.73220(13) 0.6146(3) 0.84912(9) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.68355(15) 0.6771(4) 0.59882(11) 0.0320(5) Uani 1 1 d . . . . .
H7 H 0.727866 0.743175 0.582939 0.038 Uiso 1 1 calc R U . . .
C8 C 0.67568(16) 0.6994(4) 0.66275(11) 0.0335(5) Uani 1 1 d . . . . .
H8 H 0.714259 0.781311 0.690328 0.040 Uiso 1 1 calc R U . . .
C9 C 0.61142(14) 0.6020(3) 0.68633(10) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.605391 0.618202 0.729841 0.030 Uiso 1 1 calc R U . . .
C10 C 0.55573(12) 0.4802(3) 0.64563(9) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.42406(12) 0.1838(3) 0.62273(9) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.47461(13) 0.0471(3) 0.60043(9) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.537069 0.040713 0.616667 0.024 Uiso 1 1 calc R U . . .
C13 C 0.43323(14) -0.0784(3) 0.55469(10) 0.0234(4) Uani 1 1 d . . . . .
H13 H 0.467529 -0.170594 0.539466 0.028 Uiso 1 1 calc R U . . .
C14 C 0.34190(14) -0.0705(3) 0.53095(9) 0.0225(4) Uani 1 1 d . . . . .
H14 H 0.313920 -0.156846 0.499532 0.027 Uiso 1 1 calc R U . . .
C15 C 0.33189(12) 0.1915(3) 0.59925(9) 0.0177(4) Uani 1 1 d . . . . .
H15 H 0.297209 0.282724 0.614570 0.021 Uiso 1 1 calc R U . . .
C16 C 0.29145(13) 0.0639(3) 0.55315(9) 0.0209(4) Uani 1 1 d . . . . .
H16 H 0.228983 0.068874 0.536821 0.025 Uiso 1 1 calc R U . . .
C17 C 0.54824(12) 0.2112(3) 0.74732(9) 0.0172(3) Uani 1 1 d . . . . .
H17A H 0.597604 0.151669 0.731513 0.021 Uiso 1 1 calc R U . . .
H17B H 0.575015 0.297522 0.782159 0.021 Uiso 1 1 calc R U . . .
C18 C 0.49719(13) 0.0627(3) 0.77650(10) 0.0217(4) Uani 1 1 d . . . . .
H18A H 0.438818 0.111694 0.781347 0.026 Uiso 1 1 calc R U . . .
H18B H 0.486268 -0.044291 0.747000 0.026 Uiso 1 1 calc R U . . .
C19 C 0.55056(17) 0.0023(4) 0.84240(12) 0.0355(5) Uani 1 1 d . . . . .
H19A H 0.609369 -0.040888 0.837816 0.053 Uiso 1 1 calc R U . . .
H19B H 0.519040 -0.097341 0.859267 0.053 Uiso 1 1 calc R U . . .
H19C H 0.557564 0.106292 0.872441 0.053 Uiso 1 1 calc R U . . .
C20 C 0.40937(12) 0.4934(2) 0.71269(9) 0.0145(3) Uani 1 1 d . . . . .
C21 C 0.40993(12) 0.4999(3) 0.77899(9) 0.0164(3) Uani 1 1 d . . . . .
H21 H 0.445765 0.416935 0.807958 0.020 Uiso 1 1 calc R U . . .
C22 C 0.35738(13) 0.6294(3) 0.80212(9) 0.0197(4) Uani 1 1 d . . . . .
H22 H 0.357565 0.634704 0.847091 0.024 Uiso 1 1 calc R U . . .
C23 C 0.30484(13) 0.7504(3) 0.75991(9) 0.0197(4) Uani 1 1 d . . . . .
H23 H 0.269447 0.838576 0.776079 0.024 Uiso 1 1 calc R U . . .
C24 C 0.30386(13) 0.7429(3) 0.69386(9) 0.0193(4) Uani 1 1 d . . . . .
H24 H 0.267285 0.825045 0.664991 0.023 Uiso 1 1 calc R U . . .
C25 C 0.35613(12) 0.6160(3) 0.67025(9) 0.0176(3) Uani 1 1 d . . . . .
H25 H 0.355928 0.611960 0.625263 0.021 Uiso 1 1 calc R U . . .
C26 C 0.62735(14) 0.5596(3) 0.55835(10) 0.0267(4) Uani 1 1 d . . . . .
H26 H 0.632234 0.547041 0.514456 0.032 Uiso 1 1 calc R U . . .
C27 C 0.56356(13) 0.4595(3) 0.58154(10) 0.0222(4) Uani 1 1 d . . . . .
H27 H 0.525456 0.377252 0.553764 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 N1 2.0012(17) 3_667 ?
Cu1 N1 2.0012(17) . ?
Cu1 N3 1.9601(17) . ?
Cu1 N3 1.9601(17) 3_667 ?
P1 C10 1.8003(19) . ?
P1 C11 1.7918(19) . ?
P1 C17 1.7982(18) . ?
P1 C20 1.7972(18) . ?
N1 C1 1.149(3) . ?
N2 C3 1.155(3) . ?
N3 C4 1.149(3) . ?
N4 C6 1.144(3) . ?
C1 N6 1.299(3) . ?
N6 C3 1.316(3) . ?
C4 N5 1.294(3) . ?
N5 C6 1.312(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C26 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(3) . ?
C10 C27 1.392(3) . ?
C11 C12 1.403(3) . ?
C11 C15 1.400(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.539(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.399(2) . ?
C20 C25 1.402(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?

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
N1 Cu1 N1 180.0 . 3_667 ?
N3 Cu1 N1 89.38(7) . 3_667 ?
N3 Cu1 N1 89.38(7) 3_667 . ?
N3 Cu1 N1 90.62(7) 3_667 3_667 ?
N3 Cu1 N1 90.62(7) . . ?
N3 Cu1 N3 180.0 3_667 . ?
C11 P1 C10 109.26(9) . . ?
C11 P1 C17 108.69(9) . . ?
C11 P1 C20 112.74(8) . . ?
C17 P1 C10 108.91(9) . . ?
C20 P1 C10 107.30(9) . . ?
C20 P1 C17 109.87(9) . . ?
C1 N1 Cu1 176.82(17) . . ?
C4 N3 Cu1 172.87(18) . . ?
N1 C1 N6 172.4(2) . . ?
C1 N6 C3 120.63(19) . . ?
N2 C3 N6 173.8(2) . . ?
N3 C4 N5 172.1(2) . . ?
C4 N5 C6 122.51(19) . . ?
N4 C6 N5 172.2(2) . . ?
C8 C7 H7 119.8 . . ?
C26 C7 H7 119.8 . . ?
C26 C7 C8 120.3(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 P1 116.92(14) . . ?
C27 C10 P1 122.76(15) . . ?
C27 C10 C9 120.09(18) . . ?
C12 C11 P1 117.06(14) . . ?
C15 C11 P1 123.01(14) . . ?
C15 C11 C12 119.92(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.84(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.40(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C16 120.00(18) . . ?
C16 C14 H14 120.0 . . ?
C11 C15 H15 120.3 . . ?
C16 C15 C11 119.38(18) . . ?
C16 C15 H15 120.3 . . ?
C14 C16 C15 120.45(18) . . ?
C14 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
P1 C17 H17A 108.5 . . ?
P1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 P1 115.22(13) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.28(17) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 120.61(14) . . ?
C21 C20 C25 119.95(17) . . ?
C25 C20 P1 119.28(14) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.38(17) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.43(17) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.15(18) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.06(18) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.03(17) . . ?
C24 C25 H25 120.0 . . ?
C7 C26 H26 119.9 . . ?
C7 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C10 C27 H27 120.1 . . ?
C26 C27 C10 119.7(2) . . ?
C26 C27 H27 120.1 . . ?

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
P1 C10 C27 C26 -173.90(16) . . . . ?
P1 C11 C12 C13 179.96(15) . . . . ?
P1 C11 C15 C16 -179.96(15) . . . . ?
P1 C17 C18 C19 -163.34(16) . . . . ?
P1 C20 C21 C22 175.13(14) . . . . ?
P1 C20 C25 C24 -175.63(15) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C7 C26 C27 C10 0.9(3) . . . . ?
C8 C7 C26 C27 -1.4(4) . . . . ?
C8 C9 C10 P1 173.37(18) . . . . ?
C8 C9 C10 C27 -1.3(3) . . . . ?
C9 C10 C27 C26 0.4(3) . . . . ?
C10 P1 C11 C12 66.88(17) . . . . ?
C10 P1 C11 C15 -113.94(16) . . . . ?
C10 P1 C17 C18 -170.79(14) . . . . ?
C10 P1 C20 C21 -117.65(16) . . . . ?
C10 P1 C20 C25 57.67(17) . . . . ?
C11 P1 C10 C9 -175.63(16) . . . . ?
C11 P1 C10 C27 -1.2(2) . . . . ?
C11 P1 C17 C18 -51.84(16) . . . . ?
C11 P1 C20 C21 122.01(15) . . . . ?
C11 P1 C20 C25 -62.68(17) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C15 C16 C14 0.4(3) . . . . ?
C12 C11 C15 C16 -0.8(3) . . . . ?
C12 C13 C14 C16 -0.1(3) . . . . ?
C13 C14 C16 C15 0.0(3) . . . . ?
C15 C11 C12 C13 0.7(3) . . . . ?
C17 P1 C10 C9 -57.04(18) . . . . ?
C17 P1 C10 C27 117.43(17) . . . . ?
C17 P1 C11 C12 -51.85(17) . . . . ?
C17 P1 C11 C15 127.34(16) . . . . ?
C17 P1 C20 C21 0.62(18) . . . . ?
C17 P1 C20 C25 175.93(15) . . . . ?
C20 P1 C10 C9 61.85(18) . . . . ?
C20 P1 C10 C27 -123.68(17) . . . . ?
C20 P1 C11 C12 -173.91(14) . . . . ?
C20 P1 C11 C15 5.27(19) . . . . ?
C20 P1 C17 C18 71.95(16) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?
C26 C7 C8 C9 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_halse66_0m
_database_code_depnum_ccdc_archive 'CCDC 2480286'
loop_
_audit_author_name
_audit_author_address
'Bikash Kumar Shaw'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Co N12, 2(C21 H22 P)'
_chemical_formula_sum            'C50 H44 Co N12 P2'
_chemical_formula_weight         933.84
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4178(9)
_cell_length_b                   7.3443(4)
_cell_length_c                   21.1830(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.242(2)
_cell_angle_gamma                90
_cell_volume                     2334.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.715
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0719 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.9641.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.656
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.288
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            141500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5058
_reflns_number_total             5811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.145
_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)+(0.0226P)²+4.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C00H(H00B,H00F), C00M(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E),
 C00K(H00K), C00L(H00L), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00X(H00I,H00J,H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co01 Co 1.000000 0.500000 0.500000 0.01656(9) Uani 1 2 d S . P . .
P002 P 0.48202(3) 0.83597(7) 0.68163(2) 0.01855(11) Uani 1 1 d . . . . .
N003 N 0.92448(12) 0.5332(3) 0.56813(9) 0.0270(4) Uani 1 1 d . . . . .
N004 N 0.92526(11) 0.2616(2) 0.46644(9) 0.0238(3) Uani 1 1 d . . . . .
N005 N 0.90723(12) -0.3265(2) 0.43417(9) 0.0240(3) Uani 1 1 d . . . . .
C006 C 0.40906(12) 0.9862(3) 0.71220(9) 0.0183(3) Uani 1 1 d . . . . .
C007 C 0.41011(13) 0.9910(3) 0.77830(9) 0.0214(4) Uani 1 1 d . . . . .
H007 H 0.446329 0.908175 0.807335 0.026 Uiso 1 1 calc R U . . .
C008 C 0.88275(14) 0.5420(3) 0.60630(10) 0.0263(4) Uani 1 1 d . . . . .
C009 C 0.35568(13) 1.1088(3) 0.66972(9) 0.0217(4) Uani 1 1 d . . . . .
H009 H 0.355247 1.106447 0.624806 0.026 Uiso 1 1 calc R U . . .
C00A C 0.35784(14) 1.1176(3) 0.80133(10) 0.0255(4) Uani 1 1 d . . . . .
H00A H 0.358478 1.121376 0.846262 0.031 Uiso 1 1 calc R U . . .
C00B C 0.42243(12) 0.6816(3) 0.62169(9) 0.0194(4) Uani 1 1 d . . . . .
C00C C 0.30468(14) 1.2387(3) 0.75898(10) 0.0256(4) Uani 1 1 d . . . . .
H00C H 0.269153 1.325024 0.774999 0.031 Uiso 1 1 calc R U . . .
C00D C 0.30345(14) 1.2335(3) 0.69325(10) 0.0240(4) Uani 1 1 d . . . . .
H00D H 0.266675 1.315731 0.664325 0.029 Uiso 1 1 calc R U . . .
C00E C 0.33011(13) 0.6888(3) 0.59774(9) 0.0214(4) Uani 1 1 d . . . . .
H00E H 0.295778 0.779312 0.612871 0.026 Uiso 1 1 calc R U . . .
N00F N 0.84449(15) 0.5385(4) 0.65480(10) 0.0477(6) Uani 1 1 d . . . . .
C00G C 0.88061(13) -0.1801(3) 0.43609(11) 0.0277(4) Uani 1 1 d . . . . .
C00H C 0.54869(13) 0.7060(3) 0.74668(10) 0.0234(4) Uani 1 1 d . . . . .
H00B H 0.597595 0.647686 0.730843 0.028 Uiso 1 1 calc R U . . .
H00F H 0.576128 0.790592 0.781993 0.028 Uiso 1 1 calc R U . . .
C00I C 0.89059(14) 0.1234(3) 0.45336(11) 0.0276(4) Uani 1 1 d . . . . .
C00J C 0.55376(13) 0.9766(3) 0.64573(10) 0.0224(4) Uani 1 1 d . . . . .
C00K C 0.47262(13) 0.5464(3) 0.59953(10) 0.0251(4) Uani 1 1 d . . . . .
H00K H 0.535287 0.540564 0.615971 0.030 Uiso 1 1 calc R U . . .
C00L C 0.28892(14) 0.5626(3) 0.55161(10) 0.0249(4) Uani 1 1 d . . . . .
H00L H 0.226231 0.567143 0.535140 0.030 Uiso 1 1 calc R U . . .
C00M C 0.49848(15) 0.5576(3) 0.77499(11) 0.0287(4) Uani 1 1 d . . . . .
H00G H 0.440051 0.605259 0.779290 0.034 Uiso 1 1 calc R U . . .
H00H H 0.487625 0.451758 0.745273 0.034 Uiso 1 1 calc R U . . .
N00N N 0.84218(14) -0.0219(3) 0.43747(16) 0.0583(8) Uani 1 1 d . . . . .
N00O N 0.69706(15) 0.6607(4) 0.65497(12) 0.0469(6) Uani 1 1 d . . . . .
C00P C 0.43052(15) 0.4219(3) 0.55365(11) 0.0290(4) Uani 1 1 d . . . . .
H00P H 0.464442 0.330429 0.538605 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.76569(15) 0.6094(3) 0.65153(10) 0.0297(5) Uani 1 1 d . . . . .
C00R C 0.33885(15) 0.4298(3) 0.52946(10) 0.0272(4) Uani 1 1 d . . . . .
H00R H 0.310336 0.344357 0.497768 0.033 Uiso 1 1 calc R U . . .
C00S C 0.62401(16) 1.0585(4) 0.55913(12) 0.0365(5) Uani 1 1 d . . . . .
H00S H 0.628718 1.045840 0.515411 0.044 Uiso 1 1 calc R U . . .
C00T C 0.56171(15) 0.9555(3) 0.58205(11) 0.0295(4) Uani 1 1 d . . . . .
H00T H 0.524770 0.871045 0.554230 0.035 Uiso 1 1 calc R U . . .
C00U C 0.60786(17) 1.1011(3) 0.68622(11) 0.0352(5) Uani 1 1 d . . . . .
H00U H 0.601772 1.118075 0.729456 0.042 Uiso 1 1 calc R U . . .
C00V C 0.67844(18) 1.1778(4) 0.59953(13) 0.0428(6) Uani 1 1 d . . . . .
H00V H 0.721675 1.245587 0.583910 0.051 Uiso 1 1 calc R U . . .
C00W C 0.67093(19) 1.2006(4) 0.66303(13) 0.0456(7) Uani 1 1 d . . . . .
H00W H 0.708788 1.283971 0.690701 0.055 Uiso 1 1 calc R U . . .
C00X C 0.5528(2) 0.4974(4) 0.84146(14) 0.0467(7) Uani 1 1 d . . . . .
H00I H 0.611391 0.454141 0.837345 0.070 Uiso 1 1 calc R U . . .
H00J H 0.521437 0.398746 0.858083 0.070 Uiso 1 1 calc R U . . .
H00M H 0.560379 0.600602 0.871534 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co01 N003 2.0659(18) . ?
Co01 N003 2.0660(18) 3_766 ?
Co01 N004 2.1267(17) . ?
Co01 N004 2.1267(17) 3_766 ?
Co01 N005 2.1679(17) 3_756 ?
Co01 N005 2.1679(17) 1_565 ?
P002 C006 1.7990(19) . ?
P002 C00B 1.791(2) . ?
P002 C00H 1.794(2) . ?
P002 C00J 1.804(2) . ?
N003 C008 1.145(3) . ?
N004 C00I 1.151(3) . ?
N005 C00G 1.155(3) . ?
C006 C007 1.397(3) . ?
C006 C009 1.399(3) . ?
C007 H007 0.9500 . ?
C007 C00A 1.390(3) . ?
C008 N00F 1.297(3) . ?
C009 H009 0.9500 . ?
C009 C00D 1.386(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.389(3) . ?
C00B C00E 1.398(3) . ?
C00B C00K 1.404(3) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.389(3) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00L 1.390(3) . ?
N00F C00Q 1.309(3) . ?
C00G N00N 1.308(3) . ?
C00H H00B 0.9900 . ?
C00H H00F 0.9900 . ?
C00H C00M 1.536(3) . ?
C00I N00N 1.301(3) . ?
C00J C00T 1.391(3) . ?
C00J C00U 1.393(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.383(3) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.389(3) . ?
C00M H00G 0.9900 . ?
C00M H00H 0.9900 . ?
C00M C00X 1.529(3) . ?
N00O C00Q 1.141(3) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.390(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.394(3) . ?
C00S C00V 1.370(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.393(3) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.386(4) . ?
C00W H00W 0.9500 . ?
C00X H00I 0.9800 . ?
C00X H00J 0.9800 . ?
C00X H00M 0.9800 . ?

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
N003 Co01 N003 180.0 . 3_766 ?
N003 Co01 N004 91.04(7) 3_766 . ?
N003 Co01 N004 88.96(7) 3_766 3_766 ?
N003 Co01 N004 88.96(7) . . ?
N003 Co01 N004 91.04(7) . 3_766 ?
N003 Co01 N005 89.17(7) 3_766 3_756 ?
N003 Co01 N005 90.83(7) 3_766 1_565 ?
N003 Co01 N005 89.17(7) . 1_565 ?
N003 Co01 N005 90.83(7) . 3_756 ?
N004 Co01 N004 180.0 . 3_766 ?
N004 Co01 N005 92.39(6) 3_766 3_756 ?
N004 Co01 N005 87.61(6) . 3_756 ?
N004 Co01 N005 87.61(6) 3_766 1_565 ?
N004 Co01 N005 92.39(6) . 1_565 ?
N005 Co01 N005 180.00(8) 3_756 1_565 ?
C006 P002 C00J 107.14(9) . . ?
C00B P002 C006 112.46(9) . . ?
C00B P002 C00H 108.55(10) . . ?
C00B P002 C00J 109.17(9) . . ?
C00H P002 C006 110.21(9) . . ?
C00H P002 C00J 109.27(10) . . ?
C008 N003 Co01 176.44(19) . . ?
C00I N004 Co01 173.00(17) . . ?
C00G N005 Co01 135.39(17) . 1_545 ?
C007 C006 P002 120.76(15) . . ?
C007 C006 C009 119.91(18) . . ?
C009 C006 P002 119.15(14) . . ?
C006 C007 H007 120.2 . . ?
C00A C007 C006 119.59(18) . . ?
C00A C007 H007 120.2 . . ?
N003 C008 N00F 171.8(2) . . ?
C006 C009 H009 120.0 . . ?
C00D C009 C006 119.90(18) . . ?
C00D C009 H009 120.0 . . ?
C007 C00A H00A 119.8 . . ?
C00C C00A C007 120.35(19) . . ?
C00C C00A H00A 119.8 . . ?
C00E C00B P002 123.19(15) . . ?
C00E C00B C00K 119.92(18) . . ?
C00K C00B P002 116.88(15) . . ?
C00A C00C H00C 120.0 . . ?
C00D C00C C00A 120.03(19) . . ?
C00D C00C H00C 120.0 . . ?
C009 C00D C00C 120.21(19) . . ?
C009 C00D H00D 119.9 . . ?
C00C C00D H00D 119.9 . . ?
C00B C00E H00E 120.2 . . ?
C00L C00E C00B 119.52(19) . . ?
C00L C00E H00E 120.2 . . ?
C008 N00F C00Q 122.3(2) . . ?
N005 C00G N00N 174.0(2) . . ?
P002 C00H H00B 108.5 . . ?
P002 C00H H00F 108.5 . . ?
H00B C00H H00F 107.5 . . ?
C00M C00H P002 115.24(14) . . ?
C00M C00H H00B 108.5 . . ?
C00M C00H H00F 108.5 . . ?
N004 C00I N00N 172.9(2) . . ?
C00T C00J P002 122.93(16) . . ?
C00T C00J C00U 119.8(2) . . ?
C00U C00J P002 117.06(16) . . ?
C00B C00K H00K 120.1 . . ?
C00P C00K C00B 119.77(19) . . ?
C00P C00K H00K 120.1 . . ?
C00E C00L H00L 119.8 . . ?
C00R C00L C00E 120.41(19) . . ?
C00R C00L H00L 119.8 . . ?
C00H C00M H00G 109.6 . . ?
C00H C00M H00H 109.6 . . ?
H00G C00M H00H 108.1 . . ?
C00X C00M C00H 110.25(19) . . ?
C00X C00M H00G 109.6 . . ?
C00X C00M H00H 109.6 . . ?
C00I N00N C00G 119.9(2) . . ?
C00K C00P H00P 119.8 . . ?
C00K C00P C00R 120.3(2) . . ?
C00R C00P H00P 119.8 . . ?
N00O C00Q N00F 172.3(3) . . ?
C00L C00R C00P 120.03(19) . . ?
C00L C00R H00R 120.0 . . ?
C00P C00R H00R 120.0 . . ?
C00T C00S H00S 119.9 . . ?
C00V C00S H00S 119.9 . . ?
C00V C00S C00T 120.1(2) . . ?
C00J C00T C00S 119.9(2) . . ?
C00J C00T H00T 120.1 . . ?
C00S C00T H00T 120.1 . . ?
C00J C00U H00U 120.2 . . ?
C00J C00U C00W 119.7(2) . . ?
C00W C00U H00U 120.2 . . ?
C00S C00V H00V 119.7 . . ?
C00S C00V C00W 120.5(2) . . ?
C00W C00V H00V 119.7 . . ?
C00U C00W H00W 120.0 . . ?
C00V C00W C00U 119.9(2) . . ?
C00V C00W H00W 120.0 . . ?
C00M C00X H00I 109.5 . . ?
C00M C00X H00J 109.5 . . ?
C00M C00X H00M 109.5 . . ?
H00I C00X H00J 109.5 . . ?
H00I C00X H00M 109.5 . . ?
H00J C00X H00M 109.5 . . ?

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
P002 C006 C007 C00A 175.30(16) . . . . ?
P002 C006 C009 C00D -175.81(16) . . . . ?
P002 C00B C00E C00L -179.42(15) . . . . ?
P002 C00B C00K C00P 179.44(17) . . . . ?
P002 C00H C00M C00X -162.66(18) . . . . ?
P002 C00J C00T C00S -174.53(18) . . . . ?
P002 C00J C00U C00W 173.6(2) . . . . ?
C006 P002 C00B C00E 5.1(2) . . . . ?
C006 P002 C00B C00K -173.75(15) . . . . ?
C006 P002 C00H C00M 71.79(17) . . . . ?
C006 P002 C00J C00T -124.89(19) . . . . ?
C006 P002 C00J C00U 60.2(2) . . . . ?
C006 C007 C00A C00C 0.1(3) . . . . ?
C006 C009 C00D C00C 0.7(3) . . . . ?
C007 C006 C009 C00D -0.5(3) . . . . ?
C007 C00A C00C C00D 0.1(3) . . . . ?
C009 C006 C007 C00A 0.1(3) . . . . ?
C00A C00C C00D C009 -0.5(3) . . . . ?
C00B P002 C006 C007 121.69(16) . . . . ?
C00B P002 C006 C009 -63.08(18) . . . . ?
C00B P002 C00H C00M -51.78(18) . . . . ?
C00B P002 C00J C00T -2.9(2) . . . . ?
C00B P002 C00J C00U -177.75(18) . . . . ?
C00B C00E C00L C00R 0.1(3) . . . . ?
C00B C00K C00P C00R 0.0(3) . . . . ?
C00E C00B C00K C00P 0.5(3) . . . . ?
C00E C00L C00R C00P 0.3(3) . . . . ?
C00H P002 C006 C007 0.43(19) . . . . ?
C00H P002 C006 C009 175.66(15) . . . . ?
C00H P002 C00B C00E 127.35(17) . . . . ?
C00H P002 C00B C00K -51.54(18) . . . . ?
C00H P002 C00J C00T 115.72(19) . . . . ?
C00H P002 C00J C00U -59.2(2) . . . . ?
C00J P002 C006 C007 -118.35(17) . . . . ?
C00J P002 C006 C009 56.88(17) . . . . ?
C00J P002 C00B C00E -113.63(17) . . . . ?
C00J P002 C00B C00K 67.47(18) . . . . ?
C00J P002 C00H C00M -170.74(15) . . . . ?
C00J C00U C00W C00V 1.2(4) . . . . ?
C00K C00B C00E C00L -0.6(3) . . . . ?
C00K C00P C00R C00L -0.4(3) . . . . ?
C00S C00V C00W C00U 0.2(5) . . . . ?
C00T C00J C00U C00W -1.4(4) . . . . ?
C00T C00S C00V C00W -1.4(4) . . . . ?
C00U C00J C00T C00S 0.2(3) . . . . ?
C00V C00S C00T C00J 1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_halse68_0m
_database_code_depnum_ccdc_archive 'CCDC 2480287'
loop_
_audit_author_name
_audit_author_address
'Bikash Kumar Shaw'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 N12 Ni, 2(C21 H22 P)'
_chemical_formula_sum            'C50 H44 N12 Ni P2'
_chemical_formula_weight         933.62
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4003(7)
_cell_length_b                   7.3129(3)
_cell_length_c                   21.2075(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.394(2)
_cell_angle_gamma                90
_cell_volume                     2323.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.338
_cell_measurement_theta_min      2.719
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0973 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.9602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            148907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4736
_reflns_number_total             5540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.116
_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)+(0.0462P)²+5.3261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00N(H00D,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00E(H00E), C00G(H00G), C00I(H00I),
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X)
2.c Idealised Me refined as rotating group:
 C00V(H00H,H00J,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni01 Ni 1.000000 0.000000 0.500000 0.01676(12) Uani 1 2 d S . P . .
P002 P 0.48252(4) 0.33288(8) 0.68159(3) 0.01965(14) Uani 1 1 d . . . . .
N003 N 1.09022(14) 0.8248(3) 0.56286(10) 0.0238(4) Uani 1 1 d . . . . .
N004 N 0.92669(14) 0.0294(3) 0.56784(10) 0.0261(4) Uani 1 1 d . . . . .
N005 N 1.07435(14) 0.2330(3) 0.53439(10) 0.0236(4) Uani 1 1 d . . . . .
C006 C 0.42268(15) 0.1790(3) 0.62134(11) 0.0206(4) Uani 1 1 d . . . . .
C007 C 0.40915(15) 0.4833(3) 0.71213(11) 0.0192(4) Uani 1 1 d . . . . .
C008 C 0.33012(16) 0.1853(3) 0.59777(11) 0.0220(4) Uani 1 1 d . . . . .
H008 H 0.295687 0.275183 0.613309 0.026 Uiso 1 1 calc R U . . .
C009 C 0.35517(16) 0.6055(3) 0.66974(11) 0.0225(5) Uani 1 1 d . . . . .
H009 H 0.354541 0.603387 0.624849 0.027 Uiso 1 1 calc R U . . .
C00A C 0.55414(17) 0.4747(3) 0.64592(12) 0.0251(5) Uani 1 1 d . . . . .
C00B C 0.54942(16) 0.2011(3) 0.74610(12) 0.0248(5) Uani 1 1 d . . . . .
H00A H 0.597974 0.142301 0.729955 0.030 Uiso 1 1 calc R U . . .
H00B H 0.577512 0.285522 0.781466 0.030 Uiso 1 1 calc R U . . .
C00C C 0.30260(17) 0.7297(3) 0.69327(12) 0.0248(5) Uani 1 1 d . . . . .
H00C H 0.265366 0.811732 0.664338 0.030 Uiso 1 1 calc R U . . .
C00D C 1.11735(16) 0.6780(3) 0.56181(13) 0.0270(5) Uani 1 1 d . . . . .
C00E C 0.41071(16) 0.4874(3) 0.77836(11) 0.0225(5) Uani 1 1 d . . . . .
H00E H 0.447474 0.404717 0.807321 0.027 Uiso 1 1 calc R U . . .
C00F C 1.10868(16) 0.3725(3) 0.54685(13) 0.0269(5) Uani 1 1 d . . . . .
C00G C 0.35795(17) 0.6136(4) 0.80142(12) 0.0269(5) Uani 1 1 d . . . . .
H00G H 0.358739 0.617101 0.846332 0.032 Uiso 1 1 calc R U . . .
N00H N 1.15668(17) 0.5196(3) 0.56169(19) 0.0549(10) Uani 1 1 d . . . . .
C00I C 0.47282(17) 0.0441(4) 0.59873(12) 0.0262(5) Uani 1 1 d . . . . .
H00I H 0.535665 0.038586 0.614980 0.031 Uiso 1 1 calc R U . . .
N00J N 0.69891(19) 0.1600(4) 0.65397(15) 0.0484(7) Uani 1 1 d . . . . .
N00K N 0.84594(18) 0.0324(5) 0.65393(13) 0.0468(7) Uani 1 1 d . . . . .
C00L C 0.76742(18) 0.1062(4) 0.65057(13) 0.0309(6) Uani 1 1 d . . . . .
C00M C 0.28879(17) 0.0591(4) 0.55142(12) 0.0256(5) Uani 1 1 d . . . . .
H00M H 0.225942 0.063400 0.535073 0.031 Uiso 1 1 calc R U . . .
C00N C 0.49922(19) 0.0524(4) 0.77442(13) 0.0306(5) Uani 1 1 d . . . . .
H00D H 0.440408 0.099845 0.778151 0.037 Uiso 1 1 calc R U . . .
H00F H 0.488931 -0.054652 0.745054 0.037 Uiso 1 1 calc R U . . .
C00O C 0.30403(17) 0.7349(4) 0.75907(12) 0.0275(5) Uani 1 1 d . . . . .
H00O H 0.268261 0.821076 0.775073 0.033 Uiso 1 1 calc R U . . .
C00P C 0.88478(17) 0.0378(4) 0.60565(12) 0.0264(5) Uani 1 1 d . . . . .
C00Q C 0.43064(19) -0.0808(4) 0.55280(13) 0.0310(6) Uani 1 1 d . . . . .
H00Q H 0.464587 -0.172106 0.537539 0.037 Uiso 1 1 calc R U . . .
C00R C 0.33875(18) -0.0731(4) 0.52889(12) 0.0282(5) Uani 1 1 d . . . . .
H00R H 0.310081 -0.158522 0.497071 0.034 Uiso 1 1 calc R U . . .
C00S C 0.6088(2) 0.5988(4) 0.68667(14) 0.0382(7) Uani 1 1 d . . . . .
H00S H 0.602905 0.615116 0.729937 0.046 Uiso 1 1 calc R U . . .
C00T C 0.56177(19) 0.4556(4) 0.58208(13) 0.0320(6) Uani 1 1 d . . . . .
H00T H 0.524534 0.371707 0.553971 0.038 Uiso 1 1 calc R U . . .
C00U C 0.6240(2) 0.5597(5) 0.55942(15) 0.0389(7) Uani 1 1 d . . . . .
H00U H 0.628338 0.548434 0.515618 0.047 Uiso 1 1 calc R U . . .
C00V C 0.5533(3) -0.0060(5) 0.84121(17) 0.0476(8) Uani 1 1 d . . . . .
H00H H 0.611702 -0.051498 0.837479 0.071 Uiso 1 1 calc R U . . .
H00J H 0.521296 -0.102999 0.858330 0.071 Uiso 1 1 calc R U . . .
H00K H 0.561411 0.099178 0.870645 0.071 Uiso 1 1 calc R U . . .
C00W C 0.6789(2) 0.6778(5) 0.60012(16) 0.0458(8) Uani 1 1 d . . . . .
H00W H 0.722197 0.746105 0.584641 0.055 Uiso 1 1 calc R U . . .
C00X C 0.6721(2) 0.6991(5) 0.66370(16) 0.0499(9) Uani 1 1 d . . . . .
H00X H 0.710477 0.781796 0.691594 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni01 N003 2.119(2) 1_545 ?
Ni01 N003 2.119(2) 3_766 ?
Ni01 N004 2.035(2) . ?
Ni01 N004 2.036(2) 3_756 ?
Ni01 N005 2.088(2) 3_756 ?
Ni01 N005 2.088(2) . ?
P002 C006 1.789(2) . ?
P002 C007 1.801(2) . ?
P002 C00A 1.803(3) . ?
P002 C00B 1.791(2) . ?
N003 C00D 1.154(3) . ?
N004 C00P 1.142(3) . ?
N005 C00F 1.151(3) . ?
C006 C008 1.398(3) . ?
C006 C00I 1.404(3) . ?
C007 C009 1.397(3) . ?
C007 C00E 1.400(3) . ?
C008 H008 0.9500 . ?
C008 C00M 1.391(3) . ?
C009 H009 0.9500 . ?
C009 C00C 1.384(3) . ?
C00A C00S 1.393(4) . ?
C00A C00T 1.393(4) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00N 1.535(4) . ?
C00C H00C 0.9500 . ?
C00C C00O 1.391(3) . ?
C00D N00H 1.307(3) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.391(4) . ?
C00F N00H 1.302(3) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.392(4) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.383(4) . ?
N00J C00L 1.144(4) . ?
N00K C00L 1.311(4) . ?
N00K C00P 1.300(3) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.388(4) . ?
C00N H00D 0.9900 . ?
C00N H00F 0.9900 . ?
C00N C00V 1.528(4) . ?
C00O H00O 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.389(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00X 1.395(4) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.394(4) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.367(5) . ?
C00V H00H 0.9800 . ?
C00V H00J 0.9800 . ?
C00V H00K 0.9800 . ?
C00W H00W 0.9500 . ?
C00W C00X 1.385(5) . ?
C00X H00X 0.9500 . ?

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
N003 Ni01 N003 180.00(10) 3_766 1_545 ?
N004 Ni01 N003 90.54(9) . 1_545 ?
N004 Ni01 N003 89.46(9) . 3_766 ?
N004 Ni01 N003 90.54(9) 3_756 3_766 ?
N004 Ni01 N003 89.46(9) 3_756 1_545 ?
N004 Ni01 N004 180.0 . 3_756 ?
N004 Ni01 N005 89.09(9) 3_756 . ?
N004 Ni01 N005 90.91(9) 3_756 3_756 ?
N004 Ni01 N005 90.91(9) . . ?
N004 Ni01 N005 89.09(9) . 3_756 ?
N005 Ni01 N003 92.69(8) . 1_545 ?
N005 Ni01 N003 87.31(8) . 3_766 ?
N005 Ni01 N003 92.69(8) 3_756 3_766 ?
N005 Ni01 N003 87.31(8) 3_756 1_545 ?
N005 Ni01 N005 180.0 . 3_756 ?
C006 P002 C007 112.24(11) . . ?
C006 P002 C00A 109.02(11) . . ?
C006 P002 C00B 108.50(12) . . ?
C007 P002 C00A 107.17(11) . . ?
C00B P002 C007 110.58(11) . . ?
C00B P002 C00A 109.28(12) . . ?
C00D N003 Ni01 137.5(2) . 1_565 ?
C00P N004 Ni01 177.0(2) . . ?
C00F N005 Ni01 171.4(2) . . ?
C008 C006 P002 123.27(18) . . ?
C008 C006 C00I 119.8(2) . . ?
C00I C006 P002 116.91(18) . . ?
C009 C007 P002 119.25(18) . . ?
C009 C007 C00E 120.1(2) . . ?
C00E C007 P002 120.50(18) . . ?
C006 C008 H008 120.2 . . ?
C00M C008 C006 119.5(2) . . ?
C00M C008 H008 120.2 . . ?
C007 C009 H009 120.1 . . ?
C00C C009 C007 119.9(2) . . ?
C00C C009 H009 120.1 . . ?
C00S C00A P002 117.0(2) . . ?
C00T C00A P002 123.2(2) . . ?
C00T C00A C00S 119.6(2) . . ?
P002 C00B H00A 108.5 . . ?
P002 C00B H00B 108.5 . . ?
H00A C00B H00B 107.5 . . ?
C00N C00B P002 115.29(18) . . ?
C00N C00B H00A 108.5 . . ?
C00N C00B H00B 108.5 . . ?
C009 C00C H00C 119.8 . . ?
C009 C00C C00O 120.3(2) . . ?
C00O C00C H00C 119.8 . . ?
N003 C00D N00H 173.8(3) . . ?
C007 C00E H00E 120.3 . . ?
C00G C00E C007 119.4(2) . . ?
C00G C00E H00E 120.3 . . ?
N005 C00F N00H 173.0(3) . . ?
C00E C00G H00G 119.8 . . ?
C00E C00G C00O 120.4(2) . . ?
C00O C00G H00G 119.8 . . ?
C00F N00H C00D 119.7(2) . . ?
C006 C00I H00I 120.0 . . ?
C00Q C00I C006 119.9(2) . . ?
C00Q C00I H00I 120.0 . . ?
C00P N00K C00L 122.1(2) . . ?
N00J C00L N00K 172.2(3) . . ?
C008 C00M H00M 119.8 . . ?
C00R C00M C008 120.4(2) . . ?
C00R C00M H00M 119.8 . . ?
C00B C00N H00D 109.6 . . ?
C00B C00N H00F 109.6 . . ?
H00D C00N H00F 108.1 . . ?
C00V C00N C00B 110.2(2) . . ?
C00V C00N H00D 109.6 . . ?
C00V C00N H00F 109.6 . . ?
C00C C00O C00G 119.9(2) . . ?
C00C C00O H00O 120.1 . . ?
C00G C00O H00O 120.1 . . ?
N004 C00P N00K 171.6(3) . . ?
C00I C00Q H00Q 119.9 . . ?
C00I C00Q C00R 120.2(2) . . ?
C00R C00Q H00Q 119.9 . . ?
C00M C00R C00Q 120.1(2) . . ?
C00M C00R H00R 119.9 . . ?
C00Q C00R H00R 119.9 . . ?
C00A C00S H00S 120.1 . . ?
C00A C00S C00X 119.8(3) . . ?
C00X C00S H00S 120.1 . . ?
C00A C00T H00T 120.0 . . ?
C00A C00T C00U 120.0(3) . . ?
C00U C00T H00T 120.0 . . ?
C00T C00U H00U 119.9 . . ?
C00W C00U C00T 120.1(3) . . ?
C00W C00U H00U 119.9 . . ?
C00N C00V H00H 109.5 . . ?
C00N C00V H00J 109.5 . . ?
C00N C00V H00K 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00H C00V H00K 109.5 . . ?
H00J C00V H00K 109.5 . . ?
C00U C00W H00W 119.6 . . ?
C00U C00W C00X 120.7(3) . . ?
C00X C00W H00W 119.6 . . ?
C00S C00X H00X 120.1 . . ?
C00W C00X C00S 119.8(3) . . ?
C00W C00X H00X 120.1 . . ?

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
P002 C006 C008 C00M -179.26(18) . . . . ?
P002 C006 C00I C00Q 179.1(2) . . . . ?
P002 C007 C009 C00C -175.99(19) . . . . ?
P002 C007 C00E C00G 175.54(19) . . . . ?
P002 C00A C00S C00X 173.5(3) . . . . ?
P002 C00A C00T C00U -174.6(2) . . . . ?
P002 C00B C00N C00V -161.4(2) . . . . ?
C006 P002 C007 C009 -62.5(2) . . . . ?
C006 P002 C007 C00E 122.15(19) . . . . ?
C006 P002 C00A C00S -177.6(2) . . . . ?
C006 P002 C00A C00T -2.6(3) . . . . ?
C006 P002 C00B C00N -52.3(2) . . . . ?
C006 C008 C00M C00R 0.4(4) . . . . ?
C006 C00I C00Q C00R 0.0(4) . . . . ?
C007 P002 C006 C008 4.3(2) . . . . ?
C007 P002 C006 C00I -174.08(18) . . . . ?
C007 P002 C00A C00S 60.7(2) . . . . ?
C007 P002 C00A C00T -124.3(2) . . . . ?
C007 P002 C00B C00N 71.2(2) . . . . ?
C007 C009 C00C C00O 0.8(4) . . . . ?
C007 C00E C00G C00O 0.0(4) . . . . ?
C008 C006 C00I C00Q 0.7(4) . . . . ?
C008 C00M C00R C00Q 0.3(4) . . . . ?
C009 C007 C00E C00G 0.2(4) . . . . ?
C009 C00C C00O C00G -0.6(4) . . . . ?
C00A P002 C006 C008 -114.2(2) . . . . ?
C00A P002 C006 C00I 67.3(2) . . . . ?
C00A P002 C007 C009 57.2(2) . . . . ?
C00A P002 C007 C00E -118.2(2) . . . . ?
C00A P002 C00B C00N -171.07(19) . . . . ?
C00A C00S C00X C00W 1.5(6) . . . . ?
C00A C00T C00U C00W 1.3(5) . . . . ?
C00B P002 C006 C008 126.8(2) . . . . ?
C00B P002 C006 C00I -51.6(2) . . . . ?
C00B P002 C007 C009 176.24(19) . . . . ?
C00B P002 C007 C00E 0.8(2) . . . . ?
C00B P002 C00A C00S -59.1(3) . . . . ?
C00B P002 C00A C00T 115.9(2) . . . . ?
C00E C007 C009 C00C -0.6(4) . . . . ?
C00E C00G C00O C00C 0.2(4) . . . . ?
C00I C006 C008 C00M -0.9(4) . . . . ?
C00I C00Q C00R C00M -0.5(4) . . . . ?
C00S C00A C00T C00U 0.3(4) . . . . ?
C00T C00A C00S C00X -1.7(5) . . . . ?
C00T C00U C00W C00X -1.5(5) . . . . ?
C00U C00W C00X C00S 0.1(6) . . . . ?

