# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_32018601_0m
_database_code_depnum_ccdc_archive 'CCDC 2108175'
loop_
_audit_author_name
_audit_author_address
'Laura Valencia Matarranz'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H26 Co N6 O3, 2(F6 P), H2 O'
_chemical_formula_sum            'C15 H28 Co F12 N6 O4 P2'
_chemical_formula_weight         705.30
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4836(7)
_cell_length_b                   19.3332(13)
_cell_length_c                   13.5320(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.614(2)
_cell_angle_gamma                90
_cell_volume                     2704.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.253
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             6736
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.530
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.034
_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)+(0.0577P)²+7.9402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O2W(H2WA,H2WB)
2.b Rotating group:
 O1W(H1WA)
2.c Ternary CH refined with riding coordinates:
 N3(H3A)
2.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B)
2.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.f X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6C,H6D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.77429(3) 0.43489(2) 0.68737(3) 0.01228(10) Uani 1 1 d . . . . .
C1 C 0.6444(3) 0.29529(15) 0.7132(2) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.5829(3) 0.24244(16) 0.7564(3) 0.0271(7) Uani 1 1 d . . . . .
H2 H 0.573165 0.197955 0.726247 0.033 Uiso 1 1 calc R . . . .
C3 C 0.5359(3) 0.25590(17) 0.8445(3) 0.0310(7) Uani 1 1 d . . . . .
H3 H 0.493245 0.220671 0.875571 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5518(3) 0.32125(17) 0.8866(2) 0.0273(7) Uani 1 1 d . . . . .
H4 H 0.521499 0.331382 0.947377 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6131(3) 0.37177(15) 0.8384(2) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.6269(3) 0.44416(15) 0.8777(2) 0.0221(6) Uani 1 1 d . . . . .
H6A H 0.543487 0.468714 0.858924 0.026 Uiso 1 1 calc R . . . .
H6B H 0.647685 0.442882 0.951760 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8561(3) 0.47833(17) 0.9055(2) 0.0227(6) Uani 1 1 d . . . . .
H7A H 0.841764 0.477367 0.975943 0.027 Uiso 1 1 calc R . . . .
H7B H 0.907383 0.520173 0.896487 0.027 Uiso 1 1 calc R . . . .
C8 C 0.9326(3) 0.41447(17) 0.8852(2) 0.0228(6) Uani 1 1 d . . . . .
H8A H 1.016413 0.413277 0.931382 0.027 Uiso 1 1 calc R . . . .
H8B H 0.883617 0.372080 0.895810 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0217(3) 0.35740(15) 0.7469(2) 0.0205(6) Uani 1 1 d . . . . .
H9A H 1.084571 0.339112 0.803685 0.025 Uiso 1 1 calc R . . . .
H9B H 1.070034 0.371609 0.693393 0.025 Uiso 1 1 calc R . . . .
C10 C 0.9247(3) 0.30098(14) 0.7075(2) 0.0199(5) Uani 1 1 d . . . . .
H10A H 0.970294 0.262707 0.679461 0.024 Uiso 1 1 calc R . . . .
H10B H 0.885307 0.282257 0.763447 0.024 Uiso 1 1 calc R . . . .
C11 C 0.7035(3) 0.28548(15) 0.6202(2) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.725860 0.236188 0.613039 0.025 Uiso 1 1 calc R . . . .
H11B H 0.640936 0.299281 0.560373 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6915(3) 0.55564(15) 0.8226(2) 0.0225(6) Uani 1 1 d . . . . .
H12A H 0.716469 0.581742 0.885771 0.027 Uiso 1 1 calc R . . . .
H12B H 0.596458 0.559114 0.802353 0.027 Uiso 1 1 calc R . . . .
C13 C 0.7582(3) 0.58611(15) 0.7417(2) 0.0216(6) Uani 1 1 d . . . . .
C14 C 0.8648(3) 0.33473(14) 0.5311(2) 0.0186(5) Uani 1 1 d . . . . .
H14A H 0.790186 0.328982 0.476304 0.022 Uiso 1 1 calc R . . . .
H14B H 0.928342 0.297839 0.524534 0.022 Uiso 1 1 calc R . . . .
C15 C 0.9263(3) 0.40479(13) 0.52233(19) 0.0144(5) Uani 1 1 d . . . . .
N1 N 0.6581(2) 0.35926(12) 0.75295(17) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.7292(2) 0.48270(12) 0.83815(17) 0.0174(5) Uani 1 1 d . . . . .
N3 N 0.9543(2) 0.41793(13) 0.78053(17) 0.0174(5) Uani 1 1 d . . . . .
H3A H 1.009475 0.459426 0.774577 0.021 Uiso 1 1 calc R . . . .
N4 N 0.8210(2) 0.32843(12) 0.62840(17) 0.0156(4) Uani 1 1 d . . . . .
N5 N 0.7687(3) 0.65417(14) 0.7403(2) 0.0349(7) Uani 1 1 d . . . . .
H5A H 0.802254 0.674495 0.692356 0.042 Uiso 1 1 calc R . . . .
H5B H 0.742205 0.679191 0.787242 0.042 Uiso 1 1 calc R . . . .
N6 N 1.0149(2) 0.40985(12) 0.46391(18) 0.0186(5) Uani 1 1 d . . . . .
H6C H 1.051360 0.450051 0.456129 0.022 Uiso 1 1 calc R . . . .
H6D H 1.037567 0.373027 0.432748 0.022 Uiso 1 1 calc R . . . .
O1 O 0.7935(2) 0.54807(10) 0.67798(15) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.88974(19) 0.45456(10) 0.56856(14) 0.0167(4) Uani 1 1 d . . . . .
P1 P 0.24192(8) 0.55764(4) 0.78813(6) 0.02351(17) Uani 1 1 d . . . . .
P2 P 0.23529(8) 0.24776(4) 0.50906(6) 0.02507(18) Uani 1 1 d . . . . .
F1 F 0.3717(2) 0.55587(14) 0.7414(2) 0.0520(7) Uani 1 1 d . . . . .
F2 F 0.2885(3) 0.49218(12) 0.85598(18) 0.0521(7) Uani 1 1 d . . . . .
F3 F 0.1115(2) 0.55812(13) 0.8332(2) 0.0506(6) Uani 1 1 d . . . . .
F4 F 0.1948(2) 0.62346(11) 0.72166(16) 0.0412(5) Uani 1 1 d . . . . .
F5 F 0.3104(2) 0.60722(11) 0.87510(15) 0.0416(5) Uani 1 1 d . . . . .
F6 F 0.1755(2) 0.50645(11) 0.69993(15) 0.0344(5) Uani 1 1 d . . . . .
F7 F 0.3496(3) 0.21542(14) 0.5862(2) 0.0588(7) Uani 1 1 d . . . . .
F8 F 0.3251(2) 0.30781(12) 0.48578(18) 0.0447(6) Uani 1 1 d . . . . .
F9 F 0.1877(2) 0.28727(16) 0.59474(18) 0.0548(7) Uani 1 1 d . . . . .
F10 F 0.1190(2) 0.27181(11) 0.42609(15) 0.0341(4) Uani 1 1 d . . . . .
F11 F 0.1431(3) 0.18316(17) 0.5325(2) 0.0755(10) Uani 1 1 d . . . . .
F12 F 0.2785(3) 0.19983(16) 0.4230(2) 0.0671(9) Uani 1 1 d . . . . .
O1W O 0.6170(2) 0.44607(12) 0.56961(17) 0.0241(5) Uani 1 1 d . . . . .
H1WA H 0.545092 0.447385 0.594030 0.036 Uiso 1 1 d GR . . . .
O2W O 0.3552(2) 0.44894(12) 0.57124(17) 0.0247(4) Uani 1 1 d . . . . .
H2WA H 0.313082 0.462979 0.617720 0.037 Uiso 1 1 d G . . . .
H2WB H 0.318756 0.411821 0.543229 0.037 Uiso 1 1 d G . . . .
H1WB H 0.629(5) 0.475(3) 0.533(4) 0.050(14) Uiso 1 1 d . . . . .


_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
Co1 N1 2.184(2) . ?
Co1 N2 2.359(2) . ?
Co1 N3 2.113(2) . ?
Co1 N4 2.290(2) . ?
Co1 O1 2.203(2) . ?
Co1 O2 2.2010(19) . ?
Co1 O1W 2.104(2) . ?
C1 C2 1.388(4) . ?
C1 C11 1.504(4) . ?
C1 N1 1.347(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.496(4) . ?
C5 N1 1.341(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.478(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(4) . ?
C7 N2 1.484(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.473(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(4) . ?
C9 N3 1.477(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.489(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.475(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(4) . ?
C12 N2 1.470(4) . ?
C13 N5 1.321(4) . ?
C13 O1 1.236(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(4) . ?
C14 N4 1.470(3) . ?
C15 N6 1.320(3) . ?
C15 O2 1.243(3) . ?
N3 H3A 1.0000 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6C 0.8800 . ?
N6 H6D 0.8800 . ?
P1 F1 1.593(2) . ?
P1 F2 1.592(2) . ?
P1 F3 1.588(2) . ?
P1 F4 1.589(2) . ?
P1 F5 1.593(2) . ?
P1 F6 1.616(2) . ?
P2 F7 1.580(3) . ?
P2 F8 1.560(2) . ?
P2 F9 1.539(2) . ?
P2 F10 1.583(2) . ?
P2 F11 1.642(3) . ?
P2 F12 1.612(3) . ?
O1W H1WA 0.8721 . ?
O1W H1WB 0.78(5) . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8697 . ?

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 Co1 N2 72.84(8) . . ?
N1 Co1 N4 72.91(8) . . ?
N1 Co1 O1 138.68(8) . . ?
N1 Co1 O2 145.54(8) . . ?
N3 Co1 N1 99.03(9) . . ?
N3 Co1 N2 80.38(9) . . ?
N3 Co1 N4 81.17(9) . . ?
N3 Co1 O1 96.16(9) . . ?
N3 Co1 O2 85.25(8) . . ?
N4 Co1 N2 137.66(8) . . ?
O1 Co1 N2 72.19(8) . . ?
O1 Co1 N4 147.74(8) . . ?
O2 Co1 N2 141.10(8) . . ?
O2 Co1 N4 74.04(7) . . ?
O2 Co1 O1 73.70(7) . . ?
O1W Co1 N1 87.52(9) . . ?
O1W Co1 N2 111.70(9) . . ?
O1W Co1 N3 167.63(9) . . ?
O1W Co1 N4 90.85(9) . . ?
O1W Co1 O1 85.53(9) . . ?
O1W Co1 O2 83.47(8) . . ?
C2 C1 C11 123.0(3) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 C11 114.7(2) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.0(3) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 116.6(2) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C6 C5 112.1(2) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.4(2) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N3 C8 C7 107.9(2) . . ?
N3 C8 H8A 110.1 . . ?
N3 C8 H8B 110.1 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
N3 C9 C10 110.4(2) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C10 C9 111.1(2) . . ?
N4 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
C1 C11 H11A 109.9 . . ?
C1 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N4 C11 C1 108.8(2) . . ?
N4 C11 H11A 109.9 . . ?
N4 C11 H11B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
N2 C12 C13 109.3(2) . . ?
N5 C13 C12 116.6(3) . . ?
O1 C13 C12 120.1(3) . . ?
O1 C13 N5 123.2(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N4 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
N4 C14 C15 110.2(2) . . ?
N6 C15 C14 117.7(2) . . ?
O2 C15 C14 118.8(2) . . ?
O2 C15 N6 123.5(2) . . ?
C1 N1 Co1 118.83(18) . . ?
C5 N1 Co1 121.99(19) . . ?
C5 N1 C1 118.7(2) . . ?
C6 N2 Co1 112.21(17) . . ?
C6 N2 C7 112.3(2) . . ?
C7 N2 Co1 102.71(16) . . ?
C12 N2 Co1 109.87(17) . . ?
C12 N2 C6 110.0(2) . . ?
C12 N2 C7 109.6(2) . . ?
Co1 N3 H3A 107.4 . . ?
C8 N3 Co1 108.32(17) . . ?
C8 N3 C9 114.7(2) . . ?
C8 N3 H3A 107.4 . . ?
C9 N3 Co1 111.39(17) . . ?
C9 N3 H3A 107.4 . . ?
C10 N4 Co1 104.06(16) . . ?
C11 N4 Co1 107.90(16) . . ?
C11 N4 C10 110.7(2) . . ?
C14 N4 Co1 110.77(16) . . ?
C14 N4 C10 111.9(2) . . ?
C14 N4 C11 111.2(2) . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C15 N6 H6C 120.0 . . ?
C15 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?
C13 O1 Co1 120.65(19) . . ?
C15 O2 Co1 119.18(17) . . ?
F1 P1 F6 89.15(13) . . ?
F2 P1 F1 90.68(16) . . ?
F2 P1 F5 89.73(12) . . ?
F2 P1 F6 89.54(12) . . ?
F3 P1 F1 178.84(15) . . ?
F3 P1 F2 89.06(16) . . ?
F3 P1 F4 90.38(14) . . ?
F3 P1 F5 91.34(14) . . ?
F3 P1 F6 89.72(13) . . ?
F4 P1 F1 89.90(14) . . ?
F4 P1 F2 179.21(15) . . ?
F4 P1 F5 89.74(12) . . ?
F4 P1 F6 91.01(12) . . ?
F5 P1 F1 89.79(14) . . ?
F5 P1 F6 178.70(14) . . ?
F7 P2 F10 173.53(15) . . ?
F7 P2 F11 88.70(15) . . ?
F7 P2 F12 88.63(16) . . ?
F8 P2 F7 90.64(14) . . ?
F8 P2 F10 93.29(13) . . ?
F8 P2 F11 178.56(18) . . ?
F8 P2 F12 91.71(16) . . ?
F9 P2 F7 90.24(16) . . ?
F9 P2 F8 93.73(15) . . ?
F9 P2 F10 94.63(13) . . ?
F9 P2 F11 87.55(19) . . ?
F9 P2 F12 174.45(18) . . ?
F10 P2 F11 87.26(14) . . ?
F10 P2 F12 86.11(13) . . ?
F12 P2 F11 87.00(19) . . ?
Co1 O1W H1WA 109.5 . . ?
Co1 O1W H1WB 112(4) . . ?
H1WA O1W H1WB 117.6 . . ?
H2WA O2W H2WB 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
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C11 N4 Co1 -44.2(3) . . . . ?
C1 C11 N4 C10 69.1(3) . . . . ?
C1 C11 N4 C14 -165.9(2) . . . . ?
C2 C1 C11 N4 -144.7(3) . . . . ?
C2 C1 N1 Co1 173.6(2) . . . . ?
C2 C1 N1 C5 1.4(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C4 C5 C6 N2 161.0(3) . . . . ?
C4 C5 N1 Co1 -172.5(2) . . . . ?
C4 C5 N1 C1 -0.6(4) . . . . ?
C5 C6 N2 Co1 22.0(3) . . . . ?
C5 C6 N2 C7 -93.1(3) . . . . ?
C5 C6 N2 C12 144.7(3) . . . . ?
C6 C5 N1 Co1 10.0(3) . . . . ?
C6 C5 N1 C1 -178.1(3) . . . . ?
C7 C8 N3 Co1 -51.7(3) . . . . ?
C7 C8 N3 C9 -176.8(2) . . . . ?
C8 C7 N2 Co1 -34.3(3) . . . . ?
C8 C7 N2 C6 86.5(3) . . . . ?
C8 C7 N2 C12 -151.0(2) . . . . ?
C9 C10 N4 Co1 -41.0(2) . . . . ?
C9 C10 N4 C11 -156.7(2) . . . . ?
C9 C10 N4 C14 78.7(3) . . . . ?
C10 C9 N3 Co1 -36.4(3) . . . . ?
C10 C9 N3 C8 87.1(3) . . . . ?
C11 C1 C2 C3 177.4(3) . . . . ?
C11 C1 N1 Co1 -5.0(3) . . . . ?
C11 C1 N1 C5 -177.2(3) . . . . ?
C12 C13 O1 Co1 -4.8(4) . . . . ?
C13 C12 N2 Co1 -29.9(3) . . . . ?
C13 C12 N2 C6 -153.9(2) . . . . ?
C13 C12 N2 C7 82.2(3) . . . . ?
C14 C15 O2 Co1 14.5(3) . . . . ?
C15 C14 N4 Co1 27.2(3) . . . . ?
C15 C14 N4 C10 -88.5(3) . . . . ?
C15 C14 N4 C11 147.1(2) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
N1 C1 C11 N4 33.9(3) . . . . ?
N1 C5 C6 N2 -21.5(4) . . . . ?
N2 C7 C8 N3 59.8(3) . . . . ?
N2 C12 C13 N5 -159.1(3) . . . . ?
N2 C12 C13 O1 24.7(4) . . . . ?
N3 C9 C10 N4 53.8(3) . . . . ?
N4 C14 C15 N6 152.7(2) . . . . ?
N4 C14 C15 O2 -28.6(3) . . . . ?
N5 C13 O1 Co1 179.3(3) . . . . ?
N6 C15 O2 Co1 -166.8(2) . . . . ?

_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_32037901_0m
_database_code_depnum_ccdc_archive 'CCDC 2108176'
loop_
_audit_author_name
_audit_author_address
'Laura Valencia Matarranz'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H24 N6 Ni O2, 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 N6 Ni O10'
_chemical_formula_weight         578.01
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2809(6)
_cell_length_b                   10.4879(6)
_cell_length_c                   11.4557(7)
_cell_angle_alpha                66.997(2)
_cell_angle_beta                 78.831(2)
_cell_angle_gamma                85.433(2)
_cell_volume                     1115.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1254 before and 0.0384 after correction. The Ratio of minimum to maximum transmission is 0.8601. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.185
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      115.92
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5358
_reflns_number_total             5553
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.030
_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)+(0.0364P)²+1.6665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6C,H6D)
;
_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
Ni1 Ni 0.24981(2) 0.67817(2) 0.37904(2) 0.00954(6) Uani 1 1 d . . . . .
C1 C 0.03340(16) 0.74667(17) 0.23825(16) 0.0133(3) Uani 1 1 d . . . . .
C2 C -0.02746(18) 0.7889(2) 0.13119(18) 0.0198(4) Uani 1 1 d . . . . .
H2 H -0.118218 0.815650 0.136548 0.024 Uiso 1 1 calc R . . . .
C3 C 0.0481(2) 0.7912(2) 0.01551(19) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.008739 0.819289 -0.059238 0.028 Uiso 1 1 calc R . . . .
C4 C 0.18096(19) 0.7526(2) 0.00901(17) 0.0199(4) Uani 1 1 d . . . . .
H4 H 0.233060 0.753378 -0.069419 0.024 Uiso 1 1 calc R . . . .
C5 C 0.23575(17) 0.71274(18) 0.11975(16) 0.0136(3) Uani 1 1 d . . . . .
C6 C 0.37814(17) 0.66708(19) 0.12642(16) 0.0157(3) Uani 1 1 d . . . . .
H6A H 0.388832 0.572319 0.126685 0.019 Uiso 1 1 calc R . . . .
H6B H 0.436269 0.729451 0.048579 0.019 Uiso 1 1 calc R . . . .
C7 C 0.49813(17) 0.79398(19) 0.21519(18) 0.0175(3) Uani 1 1 d . . . . .
H7A H 0.563783 0.812998 0.134825 0.021 Uiso 1 1 calc R . . . .
H7B H 0.546662 0.778951 0.286197 0.021 Uiso 1 1 calc R . . . .
C8 C 0.40398(18) 0.91729(19) 0.20013(18) 0.0185(3) Uani 1 1 d . . . . .
H8A H 0.453822 1.000692 0.185608 0.022 Uiso 1 1 calc R . . . .
H8B H 0.359752 0.936901 0.125402 0.022 Uiso 1 1 calc R . . . .
C9 C 0.18002(18) 0.96442(18) 0.31113(18) 0.0175(3) Uani 1 1 d . . . . .
H9A H 0.145916 0.973484 0.233134 0.021 Uiso 1 1 calc R . . . .
H9B H 0.196482 1.058316 0.306098 0.021 Uiso 1 1 calc R . . . .
C10 C 0.08046(18) 0.88865(18) 0.43143(17) 0.0160(3) Uani 1 1 d . . . . .
H10A H 0.112017 0.889008 0.507651 0.019 Uiso 1 1 calc R . . . .
H10B H -0.005380 0.938686 0.425941 0.019 Uiso 1 1 calc R . . . .
C11 C -0.03664(16) 0.73428(19) 0.37100(17) 0.0150(3) Uani 1 1 d . . . . .
H11A H -0.102831 0.809749 0.363185 0.018 Uiso 1 1 calc R . . . .
H11B H -0.084180 0.644876 0.414842 0.018 Uiso 1 1 calc R . . . .
C12 C 0.48971(16) 0.53766(18) 0.30752(16) 0.0149(3) Uani 1 1 d . . . . .
H12A H 0.548047 0.551555 0.360881 0.018 Uiso 1 1 calc R . . . .
H12B H 0.545256 0.507330 0.242125 0.018 Uiso 1 1 calc R . . . .
C13 C 0.38624(17) 0.42806(18) 0.39198(16) 0.0136(3) Uani 1 1 d . . . . .
C14 C 0.02427(17) 0.65690(19) 0.58731(16) 0.0156(3) Uani 1 1 d . . . . .
H14A H -0.019959 0.570997 0.599505 0.019 Uiso 1 1 calc R . . . .
H14B H -0.037700 0.708410 0.630911 0.019 Uiso 1 1 calc R . . . .
C15 C 0.15097(17) 0.62105(17) 0.64498(16) 0.0138(3) Uani 1 1 d . . . . .
N1 N 0.16179(14) 0.70991(15) 0.23058(14) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.42109(13) 0.66802(15) 0.24366(13) 0.0120(3) Uani 1 1 d . . . . .
N3 N 0.30408(15) 0.88158(15) 0.32016(14) 0.0148(3) Uani 1 1 d . . . . .
H3A H 0.346134 0.890769 0.388219 0.018 Uiso 1 1 calc R . . . .
N4 N 0.05976(14) 0.74233(15) 0.44912(14) 0.0122(3) Uani 1 1 d . . . . .
N5 N 0.13467(16) 0.57320(17) 0.77163(15) 0.0191(3) Uani 1 1 d . . . . .
H5A H 0.203986 0.547877 0.810260 0.023 Uiso 1 1 calc R . . . .
H5B H 0.054467 0.566552 0.817610 0.023 Uiso 1 1 calc R . . . .
N6 N 0.42497(16) 0.29780(16) 0.42560(16) 0.0201(3) Uani 1 1 d . . . . .
H6C H 0.369755 0.231041 0.477756 0.024 Uiso 1 1 calc R . . . .
H6D H 0.506068 0.277526 0.395915 0.024 Uiso 1 1 calc R . . . .
O1 O 0.27234(12) 0.46349(13) 0.43092(12) 0.0155(2) Uani 1 1 d . . . . .
O2 O 0.26200(12) 0.63326(13) 0.57374(12) 0.0151(2) Uani 1 1 d . . . . .
O3 O 0.62128(16) 0.17053(17) 0.28295(15) 0.0313(3) Uani 1 1 d . . . . .
O4 O 0.84155(14) 0.09768(16) 0.29627(14) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.68535(17) -0.05442(17) 0.29702(18) 0.0333(4) Uani 1 1 d . . . . .
O6 O 0.67339(18) 0.00353(18) 0.47692(14) 0.0344(4) Uani 1 1 d . . . . .
O7 O -0.32441(15) 0.53105(16) 1.03582(14) 0.0262(3) Uani 1 1 d . . . . .
O8 O -0.27165(19) 0.76736(18) 0.96271(18) 0.0376(4) Uani 1 1 d . . . . .
O9 O -0.2915(3) 0.6671(2) 0.8145(2) 0.0731(9) Uani 1 1 d . . . . .
O10 O -0.11403(19) 0.6096(2) 0.9257(3) 0.0588(6) Uani 1 1 d . . . . .
Cl1 Cl 0.70500(4) 0.05478(4) 0.33792(4) 0.01719(9) Uani 1 1 d . . . . .
Cl2 Cl -0.25371(5) 0.64622(5) 0.93264(4) 0.01988(10) Uani 1 1 d . . . . .


_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
Ni1 N1 1.9819(14) . ?
Ni1 N2 2.1350(14) . ?
Ni1 N3 2.0583(15) . ?
Ni1 N4 2.1260(14) . ?
Ni1 O1 2.0978(12) . ?
Ni1 O2 2.1191(12) . ?
C1 C2 1.386(2) . ?
C1 C11 1.511(2) . ?
C1 N1 1.341(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C6 1.510(2) . ?
C5 N1 1.338(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.497(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C7 N2 1.486(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.482(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(3) . ?
C9 N3 1.482(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.495(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.485(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(2) . ?
C12 N2 1.472(2) . ?
C13 N6 1.317(2) . ?
C13 O1 1.252(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(2) . ?
C14 N4 1.470(2) . ?
C15 N5 1.317(2) . ?
C15 O2 1.252(2) . ?
N3 H3A 1.0000 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6C 0.8800 . ?
N6 H6D 0.8800 . ?
O3 Cl1 1.4343(15) . ?
O4 Cl1 1.4402(15) . ?
O5 Cl1 1.4370(15) . ?
O6 Cl1 1.4452(15) . ?
O7 Cl2 1.4407(15) . ?
O8 Cl2 1.4308(17) . ?
O9 Cl2 1.4101(19) . ?
O10 Cl2 1.452(2) . ?

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 Ni1 N2 81.52(6) . . ?
N1 Ni1 N3 95.03(6) . . ?
N1 Ni1 N4 80.63(6) . . ?
N1 Ni1 O1 95.64(5) . . ?
N1 Ni1 O2 156.64(5) . . ?
N3 Ni1 N2 84.34(6) . . ?
N3 Ni1 N4 85.60(6) . . ?
N3 Ni1 O1 158.33(5) . . ?
N3 Ni1 O2 93.03(5) . . ?
N4 Ni1 N2 158.62(5) . . ?
O1 Ni1 N2 78.65(5) . . ?
O1 Ni1 N4 114.74(5) . . ?
O1 Ni1 O2 84.49(5) . . ?
O2 Ni1 N2 121.14(5) . . ?
O2 Ni1 N4 78.18(5) . . ?
C2 C1 C11 124.24(15) . . ?
N1 C1 C2 120.97(16) . . ?
N1 C1 C11 114.77(14) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.15(17) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.27(17) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.46(17) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 123.91(15) . . ?
N1 C5 C4 120.70(16) . . ?
N1 C5 C6 115.37(14) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C6 C5 112.50(13) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
N2 C7 C8 109.54(14) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
N3 C8 C7 107.82(14) . . ?
N3 C8 H8A 110.1 . . ?
N3 C8 H8B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
N3 C9 H9A 110.3 . . ?
N3 C9 H9B 110.3 . . ?
N3 C9 C10 107.12(14) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N4 C10 C9 112.51(14) . . ?
N4 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C11 C1 110.69(13) . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
N2 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
N2 C12 C13 108.64(13) . . ?
N6 C13 C12 116.82(15) . . ?
O1 C13 C12 120.08(15) . . ?
O1 C13 N6 123.01(16) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
N4 C14 H14A 110.0 . . ?
N4 C14 H14B 110.0 . . ?
N4 C14 C15 108.53(13) . . ?
N5 C15 C14 116.04(15) . . ?
O2 C15 C14 120.54(15) . . ?
O2 C15 N5 123.38(16) . . ?
C1 N1 Ni1 118.91(11) . . ?
C5 N1 Ni1 119.01(11) . . ?
C5 N1 C1 121.44(15) . . ?
C6 N2 Ni1 109.09(10) . . ?
C7 N2 Ni1 104.65(10) . . ?
C7 N2 C6 112.24(13) . . ?
C12 N2 Ni1 106.48(10) . . ?
C12 N2 C6 110.30(13) . . ?
C12 N2 C7 113.67(13) . . ?
Ni1 N3 H3A 108.4 . . ?
C8 N3 Ni1 108.39(11) . . ?
C8 N3 H3A 108.4 . . ?
C9 N3 Ni1 106.64(11) . . ?
C9 N3 C8 116.26(14) . . ?
C9 N3 H3A 108.4 . . ?
C10 N4 Ni1 103.93(10) . . ?
C11 N4 Ni1 109.30(10) . . ?
C11 N4 C10 111.39(13) . . ?
C14 N4 Ni1 108.27(10) . . ?
C14 N4 C10 109.50(13) . . ?
C14 N4 C11 113.92(14) . . ?
C15 N5 H5A 120.0 . . ?
C15 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C13 N6 H6C 120.0 . . ?
C13 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?
C13 O1 Ni1 113.50(11) . . ?
C15 O2 Ni1 113.18(11) . . ?
O3 Cl1 O4 109.38(10) . . ?
O3 Cl1 O5 109.86(10) . . ?
O3 Cl1 O6 109.98(10) . . ?
O4 Cl1 O6 109.25(9) . . ?
O5 Cl1 O4 109.42(10) . . ?
O5 Cl1 O6 108.93(10) . . ?
O7 Cl2 O10 106.38(12) . . ?
O8 Cl2 O7 110.31(10) . . ?
O8 Cl2 O10 107.40(12) . . ?
O9 Cl2 O7 110.62(12) . . ?
O9 Cl2 O8 112.69(14) . . ?
O9 Cl2 O10 109.18(18) . . ?

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
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C11 N4 Ni1 -25.12(16) . . . . ?
C1 C11 N4 C10 89.16(16) . . . . ?
C1 C11 N4 C14 -146.37(14) . . . . ?
C2 C1 C11 N4 -157.40(17) . . . . ?
C2 C1 N1 Ni1 170.77(14) . . . . ?
C2 C1 N1 C5 0.1(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 179.39(18) . . . . ?
C3 C4 C5 N1 0.9(3) . . . . ?
C4 C5 C6 N2 164.07(17) . . . . ?
C4 C5 N1 Ni1 -171.46(14) . . . . ?
C4 C5 N1 C1 -0.8(3) . . . . ?
C5 C6 N2 Ni1 15.90(17) . . . . ?
C5 C6 N2 C7 -99.61(17) . . . . ?
C5 C6 N2 C12 132.53(15) . . . . ?
C6 C5 N1 Ni1 9.9(2) . . . . ?
C6 C5 N1 C1 -179.39(15) . . . . ?
C7 C8 N3 Ni1 -40.61(16) . . . . ?
C7 C8 N3 C9 -160.66(14) . . . . ?
C8 C7 N2 Ni1 -42.09(15) . . . . ?
C8 C7 N2 C6 76.09(17) . . . . ?
C8 C7 N2 C12 -157.86(14) . . . . ?
C9 C10 N4 Ni1 35.03(15) . . . . ?
C9 C10 N4 C11 -82.54(17) . . . . ?
C9 C10 N4 C14 150.53(14) . . . . ?
C10 C9 N3 Ni1 44.89(15) . . . . ?
C10 C9 N3 C8 165.86(14) . . . . ?
C11 C1 C2 C3 -177.88(18) . . . . ?
C11 C1 N1 Ni1 -10.72(19) . . . . ?
C11 C1 N1 C5 178.57(15) . . . . ?
C12 C13 O1 Ni1 -4.0(2) . . . . ?
C13 C12 N2 Ni1 35.88(15) . . . . ?
C13 C12 N2 C6 -82.36(16) . . . . ?
C13 C12 N2 C7 150.56(14) . . . . ?
C14 C15 O2 Ni1 -8.1(2) . . . . ?
C15 C14 N4 Ni1 32.96(15) . . . . ?
C15 C14 N4 C10 -79.74(16) . . . . ?
C15 C14 N4 C11 154.78(14) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
N1 C1 C11 N4 24.1(2) . . . . ?
N1 C5 C6 N2 -17.3(2) . . . . ?
N2 C7 C8 N3 56.87(18) . . . . ?
N2 C12 C13 N6 160.30(15) . . . . ?
N2 C12 C13 O1 -22.9(2) . . . . ?
N3 C9 C10 N4 -55.55(18) . . . . ?
N4 C14 C15 N5 164.72(15) . . . . ?
N4 C14 C15 O2 -17.5(2) . . . . ?
N5 C15 O2 Ni1 169.47(14) . . . . ?
N6 C13 O1 Ni1 172.62(14) . . . . ?

_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_32025901_0r
_database_code_depnum_ccdc_archive 'CCDC 2108178'
loop_
_audit_author_name
_audit_author_address
'Laura Valencia Matarranz'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H40 N6 Ni O2, 2(F6 P)'
_chemical_formula_sum            'C23 H40 F12 N6 Ni O2 P2'
_chemical_formula_weight         781.26
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.9022(6)
_cell_length_b                   12.0154(4)
_cell_length_c                   16.8911(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3227.40(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0724 before and 0.0445 after correction. The Ratio of minimum to maximum transmission is 0.9253. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48068
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7622
_reflns_number_total             8011
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8011
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.033
_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)+(0.0302P)²+0.9384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C11(H11A,H11B), C9(H9A,H9B), C10(H10A,H10B),
 C18(H18A,H18B), C12(H12A,H12B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C3(H3A), C4(H4), C2(H2)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_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
Ni1 Ni 0.42558(2) 0.44742(2) 0.55417(2) 0.01025(6) Uani 1 1 d . . . . .
P1 P 0.24598(4) 0.98700(5) 0.48561(4) 0.01532(12) Uani 1 1 d . . . . .
P2 P 0.54902(4) 0.92382(5) 0.69390(4) 0.01509(12) Uani 1 1 d . . . . .
F4 F 0.32784(9) 0.96235(11) 0.53912(8) 0.0199(3) Uani 1 1 d . . . . .
F1 F 0.16400(10) 1.01237(13) 0.43285(10) 0.0255(3) Uani 1 1 d . . . . .
F5 F 0.18778(9) 0.92693(12) 0.55044(11) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.34334(10) 0.40470(14) 0.46397(9) 0.0152(3) Uani 1 1 d . . . . .
F3 F 0.25936(9) 0.87136(13) 0.44074(9) 0.0242(3) Uani 1 1 d . . . . .
F6 F 0.23381(9) 1.10318(12) 0.53081(10) 0.0257(4) Uani 1 1 d . . . . .
O1 O 0.45975(11) 0.58609(13) 0.48648(10) 0.0153(3) Uani 1 1 d . . . . .
F2 F 0.30378(10) 1.04895(14) 0.42164(10) 0.0286(4) Uani 1 1 d . . . . .
F7 F 0.47244(11) 0.88768(16) 0.63927(10) 0.0372(4) Uani 1 1 d . . . . .
N1 N 0.36189(12) 0.35728(16) 0.63139(11) 0.0120(4) Uani 1 1 d . . . . .
F11 F 0.51023(14) 0.85312(18) 0.76532(11) 0.0480(5) Uani 1 1 d . . . . .
N4 N 0.47091(12) 0.28748(16) 0.52083(11) 0.0112(4) Uani 1 1 d . . . . .
F10 F 0.62565(11) 0.95611(18) 0.75021(12) 0.0433(5) Uani 1 1 d . . . . .
F12 F 0.59833(14) 0.81585(17) 0.66478(13) 0.0515(6) Uani 1 1 d . . . . .
N5 N 0.44027(12) 0.77404(16) 0.48085(11) 0.0139(4) Uani 1 1 d . . . . .
H5 H 0.410742 0.829032 0.501120 0.017 Uiso 1 1 calc R . . . .
N2 N 0.38076(13) 0.57756(16) 0.62730(12) 0.0141(4) Uani 1 1 d . . . . .
N6 N 0.33730(13) 0.31129(16) 0.34807(11) 0.0136(4) Uani 1 1 d . . . . .
H6 H 0.364406 0.266194 0.315919 0.016 Uiso 1 1 calc R . . . .
N3 N 0.53357(13) 0.45612(16) 0.62103(11) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.575322 0.504135 0.592867 0.018 Uiso 1 1 calc R . . . .
F9 F 0.49865(16) 1.02973(17) 0.72232(12) 0.0535(6) Uani 1 1 d . . . . .
F8 F 0.58818(16) 0.9926(2) 0.62280(12) 0.0591(7) Uani 1 1 d . . . . .
C1 C 0.36898(14) 0.24668(18) 0.63005(13) 0.0123(4) Uani 1 1 d . . . . .
C19 C 0.37376(14) 0.33680(18) 0.41643(13) 0.0123(4) Uani 1 1 d . . . . .
C5 C 0.31540(14) 0.40993(19) 0.68598(13) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.28213(16) 0.2359(2) 0.74452(14) 0.0185(5) Uani 1 1 d . . . . .
H3A H 0.254648 0.193353 0.784246 0.022 Uiso 1 1 calc R . . . .
C13 C 0.42423(15) 0.6737(2) 0.50884(13) 0.0143(4) Uani 1 1 d . . . . .
C8 C 0.50957(16) 0.5108(2) 0.69577(14) 0.0190(5) Uani 1 1 d . . . . .
H8A H 0.560489 0.535293 0.724633 0.023 Uiso 1 1 calc R . . . .
H8B H 0.478255 0.458074 0.729814 0.023 Uiso 1 1 calc R . . . .
C20 C 0.25376(15) 0.35364(19) 0.32201(14) 0.0148(4) Uani 1 1 d . . . . .
C7 C 0.45472(17) 0.6105(2) 0.67619(14) 0.0188(5) Uani 1 1 d . . . . .
H7A H 0.434914 0.645350 0.725927 0.023 Uiso 1 1 calc R . . . .
H7B H 0.488448 0.666305 0.646998 0.023 Uiso 1 1 calc R . . . .
C11 C 0.42037(14) 0.20030(17) 0.56232(15) 0.0145(4) Uani 1 1 d . . . . .
H11A H 0.458802 0.142347 0.582978 0.017 Uiso 1 1 calc R . . . .
H11B H 0.382110 0.164491 0.523731 0.017 Uiso 1 1 calc R . . . .
C9 C 0.56794(14) 0.3418(2) 0.62701(14) 0.0164(4) Uani 1 1 d . . . . .
H9A H 0.536166 0.298770 0.667037 0.020 Uiso 1 1 calc R . . . .
H9B H 0.627671 0.344536 0.643434 0.020 Uiso 1 1 calc R . . . .
C10 C 0.56021(13) 0.2865(2) 0.54611(15) 0.0160(4) Uani 1 1 d . . . . .
H10A H 0.594999 0.326981 0.506977 0.019 Uiso 1 1 calc R . . . .
H10B H 0.580771 0.208804 0.549113 0.019 Uiso 1 1 calc R . . . .
C18 C 0.45822(15) 0.28157(19) 0.43470(13) 0.0144(4) Uani 1 1 d . . . . .
H18A H 0.457733 0.203024 0.417000 0.017 Uiso 1 1 calc R . . . .
H18B H 0.504223 0.320914 0.406839 0.017 Uiso 1 1 calc R . . . .
C14 C 0.50256(15) 0.80466(19) 0.41894(13) 0.0145(4) Uani 1 1 d . . . . .
C23 C 0.24992(17) 0.4803(2) 0.32789(16) 0.0212(5) Uani 1 1 d . . . . .
H23A H 0.252612 0.502600 0.383645 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.197155 0.506902 0.304644 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.297526 0.512737 0.299167 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.27459(16) 0.3513(2) 0.74493(14) 0.0173(5) Uani 1 1 d . . . . .
H4 H 0.242514 0.388478 0.784338 0.021 Uiso 1 1 calc R . . . .
C16 C 0.47587(19) 0.7535(2) 0.34026(14) 0.0253(6) Uani 1 1 d . . . . .
H16A H 0.473981 0.672284 0.345367 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.516457 0.774030 0.299118 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.420025 0.781269 0.325725 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.35688(16) 0.66807(19) 0.57279(12) 0.0160(5) Uani 1 1 d . . . . .
H12A H 0.353674 0.739669 0.601634 0.019 Uiso 1 1 calc R . . . .
H12B H 0.301266 0.652615 0.548844 0.019 Uiso 1 1 calc R . . . .
C2 C 0.32914(15) 0.18215(19) 0.68702(14) 0.0165(4) Uani 1 1 d . . . . .
H2 H 0.333984 0.103348 0.686567 0.020 Uiso 1 1 calc R . . . .
C15 C 0.59004(17) 0.7653(2) 0.44401(17) 0.0259(6) Uani 1 1 d . . . . .
H15A H 0.604149 0.797434 0.495666 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.631512 0.789441 0.404668 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.590519 0.683954 0.447754 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.30961(17) 0.53445(19) 0.67576(14) 0.0189(5) Uani 1 1 d . . . . .
H6A H 0.255753 0.553423 0.649638 0.023 Uiso 1 1 calc R . . . .
H6B H 0.310328 0.570650 0.728409 0.023 Uiso 1 1 calc R . . . .
C22 C 0.24481(18) 0.3219(2) 0.23499(15) 0.0250(6) Uani 1 1 d . . . . .
H22A H 0.285433 0.364275 0.203418 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.187672 0.339063 0.216978 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.255567 0.242131 0.228648 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.18598(18) 0.2999(3) 0.37213(18) 0.0292(6) Uani 1 1 d . . . . .
H21A H 0.188831 0.218878 0.366209 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.130671 0.326381 0.354785 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.194584 0.319775 0.427819 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.50118(17) 0.93125(19) 0.41461(16) 0.0210(5) Uani 1 1 d . . . . .
H17A H 0.444925 0.956343 0.399048 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.542379 0.956600 0.375413 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.515358 0.962252 0.466590 0.031 Uiso 1 1 calc GR . . . .


_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
Ni1 O2 2.0724(16) . ?
Ni1 O1 2.0925(16) . ?
Ni1 N1 1.9748(19) . ?
Ni1 N4 2.1284(19) . ?
Ni1 N2 2.116(2) . ?
Ni1 N3 2.058(2) . ?
P1 F4 1.6122(15) . ?
P1 F1 1.6083(16) . ?
P1 F5 1.6053(17) . ?
P1 F3 1.5970(15) . ?
P1 F6 1.6028(16) . ?
P1 F2 1.6021(17) . ?
P2 F7 1.5884(17) . ?
P2 F11 1.5991(19) . ?
P2 F10 1.5938(18) . ?
P2 F12 1.5937(18) . ?
P2 F9 1.5784(18) . ?
P2 F8 1.585(2) . ?
O2 C19 1.243(3) . ?
O1 C13 1.253(3) . ?
N1 C1 1.334(3) . ?
N1 C5 1.341(3) . ?
N4 C11 1.495(3) . ?
N4 C10 1.483(3) . ?
N4 C18 1.470(3) . ?
N5 H5 0.8800 . ?
N5 C13 1.320(3) . ?
N5 C14 1.487(3) . ?
N2 C7 1.491(3) . ?
N2 C12 1.475(3) . ?
N2 C6 1.489(3) . ?
N6 H6 0.8800 . ?
N6 C19 1.328(3) . ?
N6 C20 1.489(3) . ?
N3 H3 1.0000 . ?
N3 C8 1.473(3) . ?
N3 C9 1.481(3) . ?
C1 C11 1.512(3) . ?
C1 C2 1.389(3) . ?
C19 C18 1.529(3) . ?
C5 C4 1.381(3) . ?
C5 C6 1.509(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.392(3) . ?
C3 C2 1.385(3) . ?
C13 C12 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.518(4) . ?
C20 C23 1.526(3) . ?
C20 C22 1.525(3) . ?
C20 C21 1.515(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C14 C16 1.525(3) . ?
C14 C15 1.529(3) . ?
C14 C17 1.523(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 H4 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 H2 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O2 Ni1 O1 87.67(7) . . ?
O2 Ni1 N4 78.20(7) . . ?
O2 Ni1 N2 113.55(7) . . ?
O1 Ni1 N4 119.11(7) . . ?
O1 Ni1 N2 79.52(7) . . ?
N1 Ni1 O2 91.49(7) . . ?
N1 Ni1 O1 158.55(7) . . ?
N1 Ni1 N4 81.56(7) . . ?
N1 Ni1 N2 81.20(7) . . ?
N1 Ni1 N3 95.36(8) . . ?
N2 Ni1 N4 159.33(7) . . ?
N3 Ni1 O2 160.49(7) . . ?
N3 Ni1 O1 92.45(7) . . ?
N3 Ni1 N4 84.75(8) . . ?
N3 Ni1 N2 85.60(8) . . ?
F1 P1 F4 179.47(9) . . ?
F5 P1 F4 90.03(8) . . ?
F5 P1 F1 89.76(9) . . ?
F3 P1 F4 89.92(8) . . ?
F3 P1 F1 90.57(8) . . ?
F3 P1 F5 90.54(8) . . ?
F3 P1 F6 179.28(9) . . ?
F3 P1 F2 90.44(9) . . ?
F6 P1 F4 89.46(8) . . ?
F6 P1 F1 90.05(8) . . ?
F6 P1 F5 89.83(9) . . ?
F2 P1 F4 90.01(8) . . ?
F2 P1 F1 90.19(9) . . ?
F2 P1 F5 179.02(10) . . ?
F2 P1 F6 89.19(9) . . ?
F7 P2 F11 89.85(11) . . ?
F7 P2 F10 178.06(12) . . ?
F7 P2 F12 88.58(11) . . ?
F10 P2 F11 88.51(11) . . ?
F12 P2 F11 89.44(13) . . ?
F12 P2 F10 90.35(11) . . ?
F9 P2 F7 90.47(11) . . ?
F9 P2 F11 90.18(13) . . ?
F9 P2 F10 90.59(12) . . ?
F9 P2 F12 178.98(13) . . ?
F9 P2 F8 90.53(14) . . ?
F8 P2 F7 90.21(12) . . ?
F8 P2 F11 179.29(15) . . ?
F8 P2 F10 91.42(12) . . ?
F8 P2 F12 89.85(14) . . ?
C19 O2 Ni1 113.08(14) . . ?
C13 O1 Ni1 112.77(14) . . ?
C1 N1 Ni1 119.46(15) . . ?
C1 N1 C5 121.9(2) . . ?
C5 N1 Ni1 118.58(15) . . ?
C11 N4 Ni1 109.06(13) . . ?
C10 N4 Ni1 104.80(14) . . ?
C10 N4 C11 111.96(18) . . ?
C18 N4 Ni1 105.01(14) . . ?
C18 N4 C11 110.87(18) . . ?
C18 N4 C10 114.58(18) . . ?
C13 N5 H5 116.3 . . ?
C13 N5 C14 127.35(19) . . ?
C14 N5 H5 116.3 . . ?
C7 N2 Ni1 104.71(15) . . ?
C12 N2 Ni1 105.50(13) . . ?
C12 N2 C7 110.68(18) . . ?
C12 N2 C6 113.83(19) . . ?
C6 N2 Ni1 108.64(13) . . ?
C6 N2 C7 112.79(19) . . ?
C19 N6 H6 117.7 . . ?
C19 N6 C20 124.6(2) . . ?
C20 N6 H6 117.7 . . ?
Ni1 N3 H3 108.8 . . ?
C8 N3 Ni1 106.06(15) . . ?
C8 N3 H3 108.8 . . ?
C8 N3 C9 116.78(19) . . ?
C9 N3 Ni1 107.35(14) . . ?
C9 N3 H3 108.8 . . ?
N1 C1 C11 115.19(19) . . ?
N1 C1 C2 120.4(2) . . ?
C2 C1 C11 124.4(2) . . ?
O2 C19 N6 122.9(2) . . ?
O2 C19 C18 119.76(19) . . ?
N6 C19 C18 117.3(2) . . ?
N1 C5 C4 121.0(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 124.0(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
O1 C13 N5 124.9(2) . . ?
O1 C13 C12 119.6(2) . . ?
N5 C13 C12 115.5(2) . . ?
N3 C8 H8A 110.0 . . ?
N3 C8 H8B 110.0 . . ?
N3 C8 C7 108.31(19) . . ?
H8A C8 H8B 108.4 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
N6 C20 C23 110.93(19) . . ?
N6 C20 C22 106.4(2) . . ?
N6 C20 C21 108.91(19) . . ?
C22 C20 C23 107.9(2) . . ?
C21 C20 C23 111.1(2) . . ?
C21 C20 C22 111.5(2) . . ?
N2 C7 C8 111.36(19) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N4 C11 C1 112.77(17) . . ?
N4 C11 H11A 109.0 . . ?
N4 C11 H11B 109.0 . . ?
C1 C11 H11A 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N3 C9 H9A 110.0 . . ?
N3 C9 H9B 110.0 . . ?
N3 C9 C10 108.27(19) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N4 C10 C9 109.38(19) . . ?
N4 C10 H10A 109.8 . . ?
N4 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N4 C18 C19 107.40(18) . . ?
N4 C18 H18A 110.2 . . ?
N4 C18 H18B 110.2 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N5 C14 C16 109.1(2) . . ?
N5 C14 C15 109.58(19) . . ?
N5 C14 C17 105.75(18) . . ?
C16 C14 C15 111.7(2) . . ?
C17 C14 C16 110.9(2) . . ?
C17 C14 C15 109.6(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C12 C13 107.12(18) . . ?
N2 C12 H12A 110.3 . . ?
N2 C12 H12B 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C6 C5 111.18(19) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Ni1 O2 C19 N6 -169.33(17) . . . . ?
Ni1 O2 C19 C18 8.7(3) . . . . ?
Ni1 O1 C13 N5 173.79(19) . . . . ?
Ni1 O1 C13 C12 -6.4(3) . . . . ?
Ni1 N1 C1 C11 -5.7(3) . . . . ?
Ni1 N1 C1 C2 175.77(17) . . . . ?
Ni1 N1 C5 C4 -175.21(18) . . . . ?
Ni1 N1 C5 C6 6.7(3) . . . . ?
Ni1 N4 C11 C1 -14.9(2) . . . . ?
Ni1 N4 C10 C9 41.0(2) . . . . ?
Ni1 N4 C18 C19 -39.30(19) . . . . ?
Ni1 N2 C7 C8 -34.6(2) . . . . ?
Ni1 N2 C12 C13 -40.8(2) . . . . ?
Ni1 N2 C6 C5 24.8(2) . . . . ?
Ni1 N3 C8 C7 -45.0(2) . . . . ?
Ni1 N3 C9 C10 41.9(2) . . . . ?
O2 C19 C18 N4 22.4(3) . . . . ?
O1 C13 C12 N2 33.5(3) . . . . ?
N1 C1 C11 N4 14.0(3) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
N1 C5 C4 C3 -1.3(4) . . . . ?
N1 C5 C6 N2 -21.6(3) . . . . ?
N5 C13 C12 N2 -146.7(2) . . . . ?
N6 C19 C18 N4 -159.48(19) . . . . ?
N3 C8 C7 N2 55.3(3) . . . . ?
N3 C9 C10 N4 -57.2(2) . . . . ?
C1 N1 C5 C4 1.9(3) . . . . ?
C1 N1 C5 C6 -176.2(2) . . . . ?
C19 N6 C20 C23 52.1(3) . . . . ?
C19 N6 C20 C22 169.3(2) . . . . ?
C19 N6 C20 C21 -70.4(3) . . . . ?
C5 N1 C1 C11 177.2(2) . . . . ?
C5 N1 C1 C2 -1.3(3) . . . . ?
C13 N5 C14 C16 65.7(3) . . . . ?
C13 N5 C14 C15 -56.9(3) . . . . ?
C13 N5 C14 C17 -174.9(2) . . . . ?
C8 N3 C9 C10 160.72(19) . . . . ?
C20 N6 C19 O2 -4.4(3) . . . . ?
C20 N6 C19 C18 177.5(2) . . . . ?
C7 N2 C12 C13 71.9(2) . . . . ?
C7 N2 C6 C5 -90.8(2) . . . . ?
C11 N4 C10 C9 -77.1(2) . . . . ?
C11 N4 C18 C19 78.3(2) . . . . ?
C11 C1 C2 C3 -178.2(2) . . . . ?
C9 N3 C8 C7 -164.49(19) . . . . ?
C10 N4 C11 C1 100.6(2) . . . . ?
C10 N4 C18 C19 -153.73(18) . . . . ?
C18 N4 C11 C1 -130.0(2) . . . . ?
C18 N4 C10 C9 155.52(19) . . . . ?
C14 N5 C13 O1 -0.5(4) . . . . ?
C14 N5 C13 C12 179.7(2) . . . . ?
C4 C5 C6 N2 160.4(2) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C12 N2 C7 C8 -147.79(19) . . . . ?
C12 N2 C6 C5 142.0(2) . . . . ?
C2 C1 C11 N4 -167.5(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C6 N2 C7 C8 83.4(2) . . . . ?
C6 N2 C12 C13 -159.84(19) . . . . ?
C6 C5 C4 C3 176.6(2) . . . . ?

_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_32019001_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2108177'
loop_
_audit_author_name
_audit_author_address
'Laura Valencia Matarranz'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H40 Co N6 O2), 4(F6 P)'
_chemical_formula_sum            'C46 H80 Co2 F24 N12 O4 P4'
_chemical_formula_weight         1562.96
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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 1 21/n 1'
_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                   11.7343(11)
_cell_length_b                   33.137(3)
_cell_length_c                   17.0102(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.496(3)
_cell_angle_gamma                90
_cell_volume                     6614.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.9297. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.223
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            124186
_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         28.358
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14316
_reflns_number_total             16519
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         16519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+30.0618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3a), N9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,
 H11b), C12(H12a,H12b), C18(H18a,H18b), C29(H29a,H29b), C30(H30a,H30b),
 C31(H31a,H31b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b),
  C41(H41a,H41b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C25(H25), C26(H26), C27(H27), N5(H5), N6(H6),
 N11(H11), N12(H12)
2.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C21(H21a,H21b,
 H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C38(H38a,H38b,H38c), C39(H39a,
 H39b,H39c), C40(H40a,H40b,H40c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c),
 C46(H46a,H46b,H46c)
;
_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
Co1 Co 0.82711(3) 0.41134(2) 0.66911(2) 0.01238(10) Uani 1 1 d . . . . .
Co2 Co 0.67234(3) 0.71329(2) 0.70804(2) 0.01392(10) Uani 1 1 d . . . . .
C1 C 0.9239(3) 0.32959(9) 0.63631(17) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.9259(3) 0.28871(10) 0.61886(19) 0.0200(6) Uani 1 1 d . . . . .
H2 H 0.996116 0.275031 0.611515 0.024 Uiso 1 1 calc R . . . .
C3 C 0.8230(3) 0.26815(10) 0.6123(2) 0.0227(7) Uani 1 1 d . . . . .
H3 H 0.822329 0.239989 0.601891 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7216(3) 0.28892(10) 0.62110(19) 0.0199(6) Uani 1 1 d . . . . .
H4 H 0.650540 0.275489 0.615238 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7260(3) 0.32993(9) 0.63871(17) 0.0157(6) Uani 1 1 d . . . . .
C6 C 0.6220(3) 0.35581(10) 0.64791(19) 0.0182(6) Uani 1 1 d . . . . .
H6A H 0.558703 0.344878 0.615445 0.022 Uiso 1 1 calc R . . . .
H6B H 0.597802 0.355798 0.703529 0.022 Uiso 1 1 calc R . . . .
C7 C 0.6605(3) 0.40040(9) 0.53671(17) 0.0171(6) Uani 1 1 d . . . . .
H7A H 0.584373 0.399348 0.511246 0.021 Uiso 1 1 calc R . . . .
H7B H 0.705975 0.377410 0.517062 0.021 Uiso 1 1 calc R . . . .
C8 C 0.7190(3) 0.43978(10) 0.51596(19) 0.0216(6) Uani 1 1 d . . . . .
H8A H 0.739078 0.439473 0.459554 0.026 Uiso 1 1 calc R . . . .
H8B H 0.665496 0.462421 0.524540 0.026 Uiso 1 1 calc R . . . .
C9 C 0.9328(3) 0.44246(10) 0.51985(19) 0.0214(6) Uani 1 1 d . . . . .
H9A H 0.984661 0.464874 0.534415 0.026 Uiso 1 1 calc R . . . .
H9B H 0.916456 0.444498 0.462794 0.026 Uiso 1 1 calc R . . . .
C10 C 0.9916(3) 0.40246(10) 0.53687(17) 0.0176(6) Uani 1 1 d . . . . .
H10A H 0.945932 0.380059 0.514415 0.021 Uiso 1 1 calc R . . . .
H10B H 1.067543 0.402103 0.512042 0.021 Uiso 1 1 calc R . . . .
C11 C 1.0295(3) 0.35500(9) 0.64423(19) 0.0177(6) Uani 1 1 d . . . . .
H11A H 1.058025 0.353919 0.699132 0.021 Uiso 1 1 calc R . . . .
H11B H 1.089631 0.344243 0.609571 0.021 Uiso 1 1 calc R . . . .
C12 C 0.5659(3) 0.42621(10) 0.65533(19) 0.0205(6) Uani 1 1 d . . . . .
H12A H 0.493744 0.412238 0.667812 0.025 Uiso 1 1 calc R . . . .
H12B H 0.549310 0.447565 0.616191 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6165(3) 0.44481(10) 0.72937(19) 0.0181(6) Uani 1 1 d . . . . .
C14 C 0.5855(3) 0.49224(12) 0.8408(2) 0.0277(8) Uani 1 1 d . . . . .
C15 C 0.6446(4) 0.46591(15) 0.9018(2) 0.0390(10) Uani 1 1 d . . . . .
H15A H 0.596678 0.442476 0.913442 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.657289 0.481533 0.950052 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.718033 0.456729 0.881418 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.6630(3) 0.52631(13) 0.8122(3) 0.0342(9) Uani 1 1 d . . . . .
H16A H 0.729103 0.514748 0.785551 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.688875 0.542399 0.857280 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.620537 0.543576 0.775486 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.4769(3) 0.50923(15) 0.8758(3) 0.0401(11) Uani 1 1 d . . . . .
H17A H 0.436599 0.525376 0.836124 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.496116 0.526287 0.921111 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.427898 0.486989 0.892845 0.060 Uiso 1 1 calc GR . . . .
C18 C 1.0872(3) 0.42463(10) 0.65915(19) 0.0192(6) Uani 1 1 d . . . . .
H18A H 1.099417 0.448284 0.624681 0.023 Uiso 1 1 calc R . . . .
H18B H 1.161158 0.410730 0.666814 0.023 Uiso 1 1 calc R . . . .
C19 C 1.0409(3) 0.43823(9) 0.73790(18) 0.0166(6) Uani 1 1 d . . . . .
C20 C 1.0740(3) 0.47690(12) 0.8617(2) 0.0255(7) Uani 1 1 d . . . . .
C21 C 1.1782(3) 0.49879(14) 0.8943(3) 0.0372(9) Uani 1 1 d . . . . .
H21A H 1.240068 0.479370 0.902963 0.056 Uiso 1 1 calc GR . . . .
H21B H 1.158963 0.511754 0.944207 0.056 Uiso 1 1 calc GR . . . .
H21C H 1.202809 0.519342 0.856618 0.056 Uiso 1 1 calc GR . . . .
C22 C 1.0409(4) 0.44318(14) 0.9181(2) 0.0345(9) Uani 1 1 d . . . . .
H22A H 0.973802 0.429002 0.897367 0.052 Uiso 1 1 calc GR . . . .
H22B H 1.023285 0.454713 0.969617 0.052 Uiso 1 1 calc GR . . . .
H22C H 1.104419 0.424138 0.923506 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.9761(4) 0.50600(14) 0.8495(3) 0.0388(10) Uani 1 1 d . . . . .
H23A H 0.999689 0.527623 0.813812 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.954334 0.517648 0.900113 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.910935 0.491589 0.826521 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.5732(3) 0.79411(10) 0.66975(18) 0.0173(6) Uani 1 1 d . . . . .
C25 C 0.5702(3) 0.83499(10) 0.65247(19) 0.0213(6) Uani 1 1 d . . . . .
H25 H 0.499513 0.848676 0.646335 0.026 Uiso 1 1 calc R . . . .
C26 C 0.6725(3) 0.85551(10) 0.64433(19) 0.0221(6) Uani 1 1 d . . . . .
H26 H 0.672601 0.883717 0.634341 0.026 Uiso 1 1 calc R . . . .
C27 C 0.7744(3) 0.83474(10) 0.65082(18) 0.0203(6) Uani 1 1 d . . . . .
H27 H 0.845074 0.848168 0.643405 0.024 Uiso 1 1 calc R . . . .
C28 C 0.7712(3) 0.79389(9) 0.66838(18) 0.0166(6) Uani 1 1 d . . . . .
C29 C 0.8765(3) 0.76841(10) 0.67720(19) 0.0190(6) Uani 1 1 d . . . . .
H29A H 0.935829 0.778154 0.640785 0.023 Uiso 1 1 calc R . . . .
H29B H 0.906637 0.770744 0.731553 0.023 Uiso 1 1 calc R . . . .
C30 C 0.8359(3) 0.71866(10) 0.57473(19) 0.0189(6) Uani 1 1 d . . . . .
H30A H 0.911613 0.718437 0.549446 0.023 Uiso 1 1 calc R . . . .
H30B H 0.790407 0.740741 0.550989 0.023 Uiso 1 1 calc R . . . .
C31 C 0.7765(3) 0.67854(10) 0.5604(2) 0.0214(6) Uani 1 1 d . . . . .
H31A H 0.757709 0.676009 0.503742 0.026 Uiso 1 1 calc R . . . .
H31B H 0.829096 0.656283 0.574542 0.026 Uiso 1 1 calc R . . . .
C32 C 0.5618(3) 0.67883(10) 0.5603(2) 0.0226(6) Uani 1 1 d . . . . .
H32A H 0.509639 0.656414 0.573587 0.027 Uiso 1 1 calc R . . . .
H32B H 0.579371 0.676889 0.503619 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5026(3) 0.71896(10) 0.57633(19) 0.0202(6) Uani 1 1 d . . . . .
H33A H 0.546287 0.741183 0.552018 0.024 Uiso 1 1 calc R . . . .
H33B H 0.425368 0.718676 0.552403 0.024 Uiso 1 1 calc R . . . .
C34 C 0.4680(3) 0.76857(10) 0.67979(19) 0.0192(6) Uani 1 1 d . . . . .
H34A H 0.440716 0.770794 0.734531 0.023 Uiso 1 1 calc R . . . .
H34B H 0.406800 0.778407 0.644225 0.023 Uiso 1 1 calc R . . . .
C35 C 0.9334(3) 0.69874(10) 0.69764(19) 0.0194(6) Uani 1 1 d . . . . .
H35A H 1.006875 0.712986 0.705279 0.023 Uiso 1 1 calc R . . . .
H35B H 0.946775 0.674865 0.663972 0.023 Uiso 1 1 calc R . . . .
C36 C 0.8867(3) 0.68563(9) 0.77637(18) 0.0163(6) Uani 1 1 d . . . . .
C37 C 0.9255(3) 0.64936(10) 0.90255(19) 0.0194(6) Uani 1 1 d . . . . .
C38 C 0.8678(4) 0.67957(13) 0.9564(2) 0.0318(8) Uani 1 1 d . . . . .
H38A H 0.917204 0.703166 0.963410 0.048 Uiso 1 1 calc GR . . . .
H38B H 0.853914 0.666997 1.007534 0.048 Uiso 1 1 calc GR . . . .
H38C H 0.795119 0.688037 0.932844 0.048 Uiso 1 1 calc GR . . . .
C39 C 0.8501(3) 0.61300(12) 0.8845(2) 0.0300(8) Uani 1 1 d . . . . .
H39A H 0.781701 0.621910 0.855904 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.827837 0.599999 0.933746 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.892269 0.593727 0.852116 0.045 Uiso 1 1 calc GR . . . .
C40 C 1.0368(3) 0.63550(14) 0.9399(2) 0.0320(8) Uani 1 1 d . . . . .
H40A H 1.074062 0.616013 0.905270 0.048 Uiso 1 1 calc GR . . . .
H40B H 1.021283 0.622742 0.990710 0.048 Uiso 1 1 calc GR . . . .
H40C H 1.086976 0.658818 0.947989 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.4129(3) 0.69882(10) 0.70088(19) 0.0200(6) Uani 1 1 d . . . . .
H41A H 0.400469 0.674304 0.668667 0.024 Uiso 1 1 calc R . . . .
H41B H 0.338684 0.712563 0.707545 0.024 Uiso 1 1 calc R . . . .
C42 C 0.4623(3) 0.68739(9) 0.78048(19) 0.0172(6) Uani 1 1 d . . . . .
C43 C 0.4349(3) 0.65112(11) 0.9078(2) 0.0226(7) Uani 1 1 d . . . . .
C44 C 0.3364(4) 0.6269(2) 0.9396(3) 0.0566(15) Uani 1 1 d . . . . .
H44A H 0.268822 0.644154 0.943002 0.085 Uiso 1 1 calc GR . . . .
H44B H 0.356254 0.616713 0.992063 0.085 Uiso 1 1 calc GR . . . .
H44C H 0.320410 0.604148 0.904438 0.085 Uiso 1 1 calc GR . . . .
C45 C 0.5397(4) 0.62511(14) 0.8988(3) 0.0420(11) Uani 1 1 d . . . . .
H45A H 0.524352 0.603821 0.860138 0.063 Uiso 1 1 calc GR . . . .
H45B H 0.559438 0.612853 0.949544 0.063 Uiso 1 1 calc GR . . . .
H45C H 0.603370 0.641789 0.880847 0.063 Uiso 1 1 calc GR . . . .
C46 C 0.4584(5) 0.68604(14) 0.9639(2) 0.0429(11) Uani 1 1 d . . . . .
H46A H 0.518982 0.703077 0.942568 0.064 Uiso 1 1 calc GR . . . .
H46B H 0.482420 0.675393 1.015196 0.064 Uiso 1 1 calc GR . . . .
H46C H 0.388942 0.702111 0.970094 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.8255(2) 0.34938(8) 0.64766(14) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.6483(2) 0.39722(8) 0.62295(15) 0.0149(5) Uani 1 1 d . . . . .
N3 N 0.8246(2) 0.44659(8) 0.56404(15) 0.0174(5) Uani 1 1 d . . . . .
H3A H 0.821359 0.475373 0.581539 0.021 Uiso 1 1 calc R . . . .
N4 N 1.0041(2) 0.39695(8) 0.62267(15) 0.0147(5) Uani 1 1 d . . . . .
N5 N 0.5490(2) 0.46755(9) 0.77199(17) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.476370 0.468221 0.758737 0.027 Uiso 1 1 calc R . . . .
N6 N 1.1080(2) 0.45958(9) 0.78447(17) 0.0201(5) Uani 1 1 d . . . . .
H6 H 1.178181 0.463946 0.768783 0.024 Uiso 1 1 calc R . . . .
N7 N 0.6725(2) 0.77427(8) 0.67933(15) 0.0156(5) Uani 1 1 d . . . . .
N8 N 0.8498(2) 0.72584(8) 0.65981(15) 0.0156(5) Uani 1 1 d . . . . .
N9 N 0.6697(2) 0.67452(8) 0.60704(16) 0.0184(5) Uani 1 1 d . . . . .
H9 H 0.669598 0.646310 0.627934 0.022 Uiso 1 1 calc R . . . .
N10 N 0.4938(2) 0.72595(8) 0.66164(15) 0.0166(5) Uani 1 1 d . . . . .
N11 N 0.9573(2) 0.66860(8) 0.82688(16) 0.0186(5) Uani 1 1 d . . . . .
H11 H 1.030107 0.668597 0.814768 0.022 Uiso 1 1 calc R . . . .
N12 N 0.3977(2) 0.66743(9) 0.83003(18) 0.0227(6) Uani 1 1 d . . . . .
H12 H 0.326253 0.663357 0.815999 0.027 Uiso 1 1 calc R . . . .
O1 O 0.71930(19) 0.43915(8) 0.74570(14) 0.0219(5) Uani 1 1 d . . . . .
O2 O 0.94089(18) 0.42932(7) 0.75572(13) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.78257(19) 0.68970(8) 0.78957(14) 0.0218(5) Uani 1 1 d . . . . .
O4 O 0.56330(19) 0.69638(8) 0.79602(14) 0.0232(5) Uani 1 1 d . . . . .
P1 P 0.15861(9) 0.87311(3) 0.66027(8) 0.0370(3) Uani 1 1 d . . . . .
P2 P 0.17497(8) 0.75693(3) 0.85983(7) 0.0338(3) Uani 1 1 d . . . . .
P3 P 0.17737(10) 0.60120(3) 0.70658(7) 0.0373(3) Uani 1 1 d . . . . .
P4 P -0.32236(9) 0.55969(3) 0.54593(6) 0.0287(2) Uani 1 1 d . . . . .
F1 F 0.2875(3) 0.86360(12) 0.6800(2) 0.0711(10) Uani 1 1 d . . . . .
F2 F 0.1915(5) 0.90274(19) 0.5946(4) 0.131(2) Uani 1 1 d . . . . .
F3 F 0.1635(3) 0.90847(16) 0.7189(4) 0.128(3) Uani 1 1 d . . . . .
F4 F 0.0283(3) 0.88165(15) 0.6406(4) 0.123(2) Uani 1 1 d . . . . .
F5 F 0.1163(7) 0.8434(3) 0.7219(4) 0.183(4) Uani 1 1 d . . . . .
F6 F 0.1569(4) 0.83790(14) 0.5983(3) 0.0976(16) Uani 1 1 d . . . . .
F7 F 0.1652(4) 0.7395(2) 0.9393(2) 0.122(2) Uani 1 1 d . . . . .
F8 F 0.0529(4) 0.76652(18) 0.8496(4) 0.135(3) Uani 1 1 d . . . . .
F9 F 0.1741(4) 0.80719(13) 0.8759(3) 0.0863(12) Uani 1 1 d . . . . .
F10 F 0.1988(9) 0.7721(2) 0.7640(4) 0.186(4) Uani 1 1 d . . . . .
F11 F 0.2976(4) 0.76590(19) 0.8666(3) 0.122(2) Uani 1 1 d . . . . .
F12 F 0.1767(2) 0.71804(12) 0.8192(3) 0.0831(14) Uani 1 1 d . . . . .
F13 F 0.1800(2) 0.64159(12) 0.7489(2) 0.0700(11) Uani 1 1 d . . . . .
F14 F 0.2713(5) 0.61296(15) 0.6494(3) 0.120(2) Uani 1 1 d . . . . .
F15 F 0.2675(10) 0.5835(3) 0.7670(8) 0.254(6) Uani 1 1 d . . . . .
F16 F 0.1727(4) 0.55576(14) 0.6795(3) 0.0988(15) Uani 1 1 d . . . . .
F17 F 0.0886(6) 0.61273(15) 0.6476(4) 0.143(3) Uani 1 1 d . . . . .
F18 F 0.0826(10) 0.5868(3) 0.7617(8) 0.252(6) Uani 1 1 d . . . . .
F19 F -0.2272(3) 0.53644(8) 0.49787(18) 0.0530(8) Uani 1 1 d . . . . .
F20 F -0.2280(2) 0.58206(7) 0.59746(17) 0.0420(6) Uani 1 1 d . . . . .
F21 F -0.3207(3) 0.59576(8) 0.48457(18) 0.0582(9) Uani 1 1 d . . . . .
F22 F -0.4185(3) 0.58269(9) 0.5950(2) 0.0579(8) Uani 1 1 d . . . . .
F23 F -0.4170(3) 0.53703(9) 0.4963(2) 0.0658(10) Uani 1 1 d . . . . .
F24 F -0.3240(2) 0.52351(7) 0.60921(14) 0.0361(5) Uani 1 1 d . . . . .


_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
Co1 N1 2.085(3) . ?
Co1 N2 2.282(3) . ?
Co1 N3 2.135(3) . ?
Co1 N4 2.279(3) . ?
Co1 O1 2.043(2) . ?
Co1 O2 2.067(2) . ?
Co2 N7 2.079(3) . ?
Co2 N8 2.283(3) . ?
Co2 N9 2.145(3) . ?
Co2 N10 2.271(3) . ?
Co2 O3 2.044(2) . ?
Co2 O4 2.055(2) . ?
C1 C2 1.387(4) . ?
C1 C11 1.503(4) . ?
C1 N1 1.344(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.501(4) . ?
C5 N1 1.341(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.470(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(4) . ?
C7 N2 1.479(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.496(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(5) . ?
C9 N3 1.488(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.477(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.468(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(4) . ?
C12 N2 1.473(4) . ?
C13 N5 1.315(4) . ?
C13 O1 1.250(4) . ?
C14 C15 1.519(6) . ?
C14 C16 1.531(6) . ?
C14 C17 1.520(5) . ?
C14 N5 1.488(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 N4 1.472(4) . ?
C19 N6 1.318(4) . ?
C19 O2 1.249(4) . ?
C20 C21 1.522(5) . ?
C20 C22 1.525(6) . ?
C20 C23 1.513(5) . ?
C20 N6 1.491(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.387(4) . ?
C24 C34 1.508(4) . ?
C24 N7 1.346(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C28 C29 1.503(4) . ?
C28 N7 1.344(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N8 1.474(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.520(5) . ?
C30 N8 1.474(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N9 1.496(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(5) . ?
C32 N9 1.495(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N10 1.474(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 N10 1.478(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.515(4) . ?
C35 N8 1.474(4) . ?
C36 N11 1.316(4) . ?
C36 O3 1.251(4) . ?
C37 C38 1.520(5) . ?
C37 C39 1.524(5) . ?
C37 C40 1.519(5) . ?
C37 N11 1.487(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.516(4) . ?
C41 N10 1.472(4) . ?
C42 N12 1.317(4) . ?
C42 O4 1.248(4) . ?
C43 C44 1.510(5) . ?
C43 C45 1.511(5) . ?
C43 C46 1.524(6) . ?
C43 N12 1.491(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N3 H3A 1.0000 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N9 H9 1.0000 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
P1 F1 1.578(3) . ?
P1 F2 1.539(5) . ?
P1 F3 1.540(4) . ?
P1 F4 1.588(4) . ?
P1 F5 1.524(6) . ?
P1 F6 1.573(4) . ?
P2 F7 1.476(4) . ?
P2 F8 1.476(4) . ?
P2 F9 1.688(4) . ?
P2 F10 1.730(6) . ?
P2 F11 1.473(4) . ?
P2 F12 1.462(3) . ?
P3 F13 1.520(3) . ?
P3 F14 1.526(4) . ?
P3 F15 1.582(8) . ?
P3 F16 1.575(5) . ?
P3 F17 1.489(5) . ?
P3 F18 1.536(8) . ?
P4 F19 1.589(3) . ?
P4 F20 1.590(3) . ?
P4 F21 1.587(3) . ?
P4 F22 1.602(3) . ?
P4 F23 1.579(3) . ?
P4 F24 1.611(3) . ?

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 Co1 N2 74.39(10) . . ?
N1 Co1 N3 113.09(10) . . ?
N1 Co1 N4 74.96(9) . . ?
N3 Co1 N2 79.53(10) . . ?
N3 Co1 N4 80.22(10) . . ?
N4 Co1 N2 132.51(9) . . ?
O1 Co1 N1 123.42(10) . . ?
O1 Co1 N2 74.90(9) . . ?
O1 Co1 N3 106.43(10) . . ?
O1 Co1 N4 152.43(9) . . ?
O1 Co1 O2 79.35(9) . . ?
O2 Co1 N1 114.42(10) . . ?
O2 Co1 N2 152.91(9) . . ?
O2 Co1 N3 116.29(10) . . ?
O2 Co1 N4 73.89(9) . . ?
N7 Co2 N8 74.69(10) . . ?
N7 Co2 N9 113.21(10) . . ?
N7 Co2 N10 75.00(10) . . ?
N9 Co2 N8 80.12(10) . . ?
N9 Co2 N10 79.94(10) . . ?
N10 Co2 N8 133.07(9) . . ?
O3 Co2 N7 121.97(10) . . ?
O3 Co2 N8 74.91(9) . . ?
O3 Co2 N9 108.62(10) . . ?
O3 Co2 N10 152.00(9) . . ?
O3 Co2 O4 78.22(9) . . ?
O4 Co2 N7 115.95(10) . . ?
O4 Co2 N8 152.48(9) . . ?
O4 Co2 N9 114.52(10) . . ?
O4 Co2 N10 74.06(10) . . ?
C2 C1 C11 123.5(3) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C11 115.0(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 123.5(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.9(3) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C6 C5 109.3(2) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N2 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
N2 C7 C8 109.9(2) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C8 C7 112.1(3) . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N3 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
N3 C9 C10 111.8(3) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N4 C10 C9 109.7(2) . . ?
N4 C10 H10A 109.7 . . ?
N4 C10 H10B 109.7 . . ?
C1 C11 H11A 109.6 . . ?
C1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N4 C11 C1 110.1(2) . . ?
N4 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N2 C12 H12A 109.9 . . ?
N2 C12 H12B 109.9 . . ?
N2 C12 C13 108.8(2) . . ?
N5 C13 C12 117.2(3) . . ?
O1 C13 C12 119.5(3) . . ?
O1 C13 N5 123.2(3) . . ?
C15 C14 C16 111.8(3) . . ?
C15 C14 C17 108.9(4) . . ?
C17 C14 C16 110.7(3) . . ?
N5 C14 C15 110.4(3) . . ?
N5 C14 C16 108.8(3) . . ?
N5 C14 C17 106.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N4 C18 H18A 110.0 . . ?
N4 C18 H18B 110.0 . . ?
N4 C18 C19 108.4(2) . . ?
N6 C19 C18 118.2(3) . . ?
O2 C19 C18 119.2(3) . . ?
O2 C19 N6 122.6(3) . . ?
C21 C20 C22 109.2(3) . . ?
C23 C20 C21 110.7(3) . . ?
C23 C20 C22 110.9(3) . . ?
N6 C20 C21 106.5(3) . . ?
N6 C20 C22 110.1(3) . . ?
N6 C20 C23 109.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C34 123.5(3) . . ?
N7 C24 C25 121.6(3) . . ?
N7 C24 C34 114.9(3) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(3) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C29 123.1(3) . . ?
N7 C28 C27 121.8(3) . . ?
N7 C28 C29 115.1(3) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N8 C29 C28 110.2(2) . . ?
N8 C29 H29A 109.6 . . ?
N8 C29 H29B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N8 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
N8 C30 C31 110.2(3) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N9 C31 C30 112.2(3) . . ?
N9 C31 H31A 109.2 . . ?
N9 C31 H31B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
N9 C32 H32A 109.2 . . ?
N9 C32 H32B 109.2 . . ?
N9 C32 C33 111.9(3) . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N10 C33 C32 110.4(3) . . ?
N10 C33 H33A 109.6 . . ?
N10 C33 H33B 109.6 . . ?
C24 C34 H34A 109.6 . . ?
C24 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
N10 C34 C24 110.1(3) . . ?
N10 C34 H34A 109.6 . . ?
N10 C34 H34B 109.6 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
N8 C35 H35A 110.0 . . ?
N8 C35 H35B 110.0 . . ?
N8 C35 C36 108.4(2) . . ?
N11 C36 C35 118.0(3) . . ?
O3 C36 C35 119.3(3) . . ?
O3 C36 N11 122.7(3) . . ?
C38 C37 C39 112.4(3) . . ?
C40 C37 C38 109.4(3) . . ?
C40 C37 C39 109.9(3) . . ?
N11 C37 C38 110.8(3) . . ?
N11 C37 C39 108.3(3) . . ?
N11 C37 C40 105.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
N10 C41 H41A 110.0 . . ?
N10 C41 H41B 110.0 . . ?
N10 C41 C42 108.3(2) . . ?
N12 C42 C41 118.6(3) . . ?
O4 C42 C41 119.0(3) . . ?
O4 C42 N12 122.4(3) . . ?
C44 C43 C45 111.0(4) . . ?
C44 C43 C46 108.3(4) . . ?
C45 C43 C46 110.7(4) . . ?
N12 C43 C44 107.0(3) . . ?
N12 C43 C45 110.4(3) . . ?
N12 C43 C46 109.3(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 N1 Co1 119.9(2) . . ?
C5 N1 Co1 120.0(2) . . ?
C5 N1 C1 119.8(3) . . ?
C6 N2 Co1 106.69(18) . . ?
C6 N2 C7 112.1(2) . . ?
C6 N2 C12 111.1(2) . . ?
C7 N2 Co1 103.31(18) . . ?
C12 N2 Co1 110.00(18) . . ?
C12 N2 C7 113.2(2) . . ?
Co1 N3 H3A 105.8 . . ?
C8 N3 Co1 112.36(19) . . ?
C8 N3 H3A 105.8 . . ?
C9 N3 Co1 111.5(2) . . ?
C9 N3 C8 114.6(3) . . ?
C9 N3 H3A 105.8 . . ?
C10 N4 Co1 103.49(18) . . ?
C11 N4 Co1 107.15(18) . . ?
C11 N4 C10 112.5(2) . . ?
C11 N4 C18 110.6(2) . . ?
C18 N4 Co1 109.02(18) . . ?
C18 N4 C10 113.6(2) . . ?
C13 N5 C14 125.3(3) . . ?
C13 N5 H5 117.4 . . ?
C14 N5 H5 117.4 . . ?
C19 N6 C20 125.0(3) . . ?
C19 N6 H6 117.5 . . ?
C20 N6 H6 117.5 . . ?
C24 N7 Co2 120.1(2) . . ?
C28 N7 Co2 120.4(2) . . ?
C28 N7 C24 119.6(3) . . ?
C29 N8 Co2 107.16(18) . . ?
C30 N8 Co2 103.29(18) . . ?
C30 N8 C29 111.9(2) . . ?
C35 N8 Co2 109.75(18) . . ?
C35 N8 C29 110.8(2) . . ?
C35 N8 C30 113.4(2) . . ?
Co2 N9 H9 106.0 . . ?
C31 N9 Co2 111.42(19) . . ?
C31 N9 H9 106.0 . . ?
C32 N9 Co2 112.0(2) . . ?
C32 N9 C31 114.8(3) . . ?
C32 N9 H9 106.0 . . ?
C33 N10 Co2 103.96(19) . . ?
C33 N10 C34 111.8(3) . . ?
C34 N10 Co2 107.13(18) . . ?
C41 N10 Co2 109.05(19) . . ?
C41 N10 C33 113.6(3) . . ?
C41 N10 C34 110.8(3) . . ?
C36 N11 C37 126.0(3) . . ?
C36 N11 H11 117.0 . . ?
C37 N11 H11 117.0 . . ?
C42 N12 C43 125.8(3) . . ?
C42 N12 H12 117.1 . . ?
C43 N12 H12 117.1 . . ?
C13 O1 Co1 121.9(2) . . ?
C19 O2 Co1 119.8(2) . . ?
C36 O3 Co2 122.2(2) . . ?
C42 O4 Co2 120.5(2) . . ?
F1 P1 F4 178.7(3) . . ?
F2 P1 F1 92.0(3) . . ?
F2 P1 F3 88.7(4) . . ?
F2 P1 F4 88.9(3) . . ?
F2 P1 F6 89.3(4) . . ?
F3 P1 F1 89.1(2) . . ?
F3 P1 F4 91.8(2) . . ?
F3 P1 F6 177.8(3) . . ?
F5 P1 F1 92.4(4) . . ?
F5 P1 F2 175.2(4) . . ?
F5 P1 F3 93.2(4) . . ?
F5 P1 F4 86.6(4) . . ?
F5 P1 F6 88.8(4) . . ?
F6 P1 F1 90.1(2) . . ?
F6 P1 F4 89.1(2) . . ?
F7 P2 F8 96.3(3) . . ?
F7 P2 F9 103.8(3) . . ?
F7 P2 F10 172.3(4) . . ?
F8 P2 F9 78.4(3) . . ?
F8 P2 F10 89.5(4) . . ?
F9 P2 F10 82.4(3) . . ?
F11 P2 F7 95.2(3) . . ?
F11 P2 F8 155.8(4) . . ?
F11 P2 F9 78.2(3) . . ?
F11 P2 F10 81.3(4) . . ?
F12 P2 F7 95.1(3) . . ?
F12 P2 F8 98.7(3) . . ?
F12 P2 F9 161.1(3) . . ?
F12 P2 F10 78.9(3) . . ?
F12 P2 F11 101.4(3) . . ?
F13 P3 F14 93.7(2) . . ?
F13 P3 F15 90.4(4) . . ?
F13 P3 F16 168.7(3) . . ?
F13 P3 F18 89.8(4) . . ?
F14 P3 F15 91.5(6) . . ?
F14 P3 F16 94.7(3) . . ?
F14 P3 F18 176.5(4) . . ?
F16 P3 F15 81.8(4) . . ?
F17 P3 F13 96.0(2) . . ?
F17 P3 F14 90.6(4) . . ?
F17 P3 F15 173.1(4) . . ?
F17 P3 F16 91.5(3) . . ?
F17 P3 F18 89.1(6) . . ?
F18 P3 F15 88.4(8) . . ?
F18 P3 F16 81.9(4) . . ?
F19 P4 F20 91.17(17) . . ?
F19 P4 F22 179.36(18) . . ?
F19 P4 F24 89.73(14) . . ?
F20 P4 F22 88.92(17) . . ?
F20 P4 F24 89.47(14) . . ?
F21 P4 F19 90.79(18) . . ?
F21 P4 F20 89.93(16) . . ?
F21 P4 F22 89.84(19) . . ?
F21 P4 F24 179.21(16) . . ?
F22 P4 F24 89.63(16) . . ?
F23 P4 F19 89.3(2) . . ?
F23 P4 F20 178.9(2) . . ?
F23 P4 F21 91.08(18) . . ?
F23 P4 F22 90.6(2) . . ?
F23 P4 F24 89.52(16) . . ?

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
C1 C2 C3 C4 1.8(5) . . . . ?
C1 C11 N4 Co1 38.1(3) . . . . ?
C1 C11 N4 C10 -74.9(3) . . . . ?
C1 C11 N4 C18 156.9(2) . . . . ?
C2 C1 C11 N4 151.1(3) . . . . ?
C2 C1 N1 Co1 -177.4(2) . . . . ?
C2 C1 N1 C5 -3.0(4) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C4 C5 C6 N2 -148.9(3) . . . . ?
C4 C5 N1 Co1 177.3(2) . . . . ?
C4 C5 N1 C1 2.8(4) . . . . ?
C5 C6 N2 Co1 -40.5(3) . . . . ?
C5 C6 N2 C7 71.9(3) . . . . ?
C5 C6 N2 C12 -160.4(2) . . . . ?
C6 C5 N1 Co1 -1.8(3) . . . . ?
C6 C5 N1 C1 -176.3(3) . . . . ?
C7 C8 N3 Co1 -19.9(3) . . . . ?
C7 C8 N3 C9 108.8(3) . . . . ?
C8 C7 N2 Co1 -49.8(3) . . . . ?
C8 C7 N2 C6 -164.3(3) . . . . ?
C8 C7 N2 C12 69.1(3) . . . . ?
C9 C10 N4 Co1 48.4(3) . . . . ?
C9 C10 N4 C11 163.7(3) . . . . ?
C9 C10 N4 C18 -69.6(3) . . . . ?
C10 C9 N3 Co1 26.1(3) . . . . ?
C10 C9 N3 C8 -103.0(3) . . . . ?
C11 C1 C2 C3 -179.5(3) . . . . ?
C11 C1 N1 Co1 2.7(3) . . . . ?
C11 C1 N1 C5 177.2(3) . . . . ?
C12 C13 N5 C14 -172.3(3) . . . . ?
C12 C13 O1 Co1 7.6(4) . . . . ?
C13 C12 N2 Co1 -21.1(3) . . . . ?
C13 C12 N2 C6 96.8(3) . . . . ?
C13 C12 N2 C7 -136.1(3) . . . . ?
C15 C14 N5 C13 -56.1(5) . . . . ?
C16 C14 N5 C13 67.1(5) . . . . ?
C17 C14 N5 C13 -173.9(4) . . . . ?
C18 C19 N6 C20 176.9(3) . . . . ?
C18 C19 O2 Co1 -17.4(4) . . . . ?
C19 C18 N4 Co1 26.1(3) . . . . ?
C19 C18 N4 C10 140.9(3) . . . . ?
C19 C18 N4 C11 -91.5(3) . . . . ?
C21 C20 N6 C19 179.8(3) . . . . ?
C22 C20 N6 C19 61.6(4) . . . . ?
C23 C20 N6 C19 -60.5(5) . . . . ?
C24 C25 C26 C27 2.2(5) . . . . ?
C24 C34 N10 Co2 37.6(3) . . . . ?
C24 C34 N10 C33 -75.7(3) . . . . ?
C24 C34 N10 C41 156.4(3) . . . . ?
C25 C24 C34 N10 154.2(3) . . . . ?
C25 C24 N7 Co2 178.4(2) . . . . ?
C25 C24 N7 C28 -3.2(5) . . . . ?
C25 C26 C27 C28 -2.4(5) . . . . ?
C26 C27 C28 C29 -179.7(3) . . . . ?
C26 C27 C28 N7 -0.2(5) . . . . ?
C27 C28 C29 N8 -154.3(3) . . . . ?
C27 C28 N7 Co2 -178.6(2) . . . . ?
C27 C28 N7 C24 3.0(4) . . . . ?
C28 C29 N8 Co2 -37.2(3) . . . . ?
C28 C29 N8 C30 75.4(3) . . . . ?
C28 C29 N8 C35 -156.9(3) . . . . ?
C29 C28 N7 Co2 0.9(4) . . . . ?
C29 C28 N7 C24 -177.5(3) . . . . ?
C30 C31 N9 Co2 -22.9(3) . . . . ?
C30 C31 N9 C32 105.8(3) . . . . ?
C31 C30 N8 Co2 -48.9(3) . . . . ?
C31 C30 N8 C29 -163.9(3) . . . . ?
C31 C30 N8 C35 69.8(3) . . . . ?
C32 C33 N10 Co2 48.5(3) . . . . ?
C32 C33 N10 C34 163.7(3) . . . . ?
C32 C33 N10 C41 -70.0(3) . . . . ?
C33 C32 N9 Co2 21.4(3) . . . . ?
C33 C32 N9 C31 -107.0(3) . . . . ?
C34 C24 C25 C26 -179.8(3) . . . . ?
C34 C24 N7 Co2 -1.2(4) . . . . ?
C34 C24 N7 C28 177.2(3) . . . . ?
C35 C36 N11 C37 -172.2(3) . . . . ?
C35 C36 O3 Co2 0.3(4) . . . . ?
C36 C35 N8 Co2 -24.1(3) . . . . ?
C36 C35 N8 C29 94.1(3) . . . . ?
C36 C35 N8 C30 -139.1(3) . . . . ?
C38 C37 N11 C36 -59.9(4) . . . . ?
C39 C37 N11 C36 63.9(4) . . . . ?
C40 C37 N11 C36 -178.4(3) . . . . ?
C41 C42 N12 C43 175.0(3) . . . . ?
C41 C42 O4 Co2 -15.0(4) . . . . ?
C42 C41 N10 Co2 26.5(3) . . . . ?
C42 C41 N10 C33 141.9(3) . . . . ?
C42 C41 N10 C34 -91.2(3) . . . . ?
C44 C43 N12 C42 -174.1(4) . . . . ?
C45 C43 N12 C42 -53.1(5) . . . . ?
C46 C43 N12 C42 68.9(4) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N1 C1 C11 N4 -29.1(4) . . . . ?
N1 C5 C6 N2 30.2(4) . . . . ?
N2 C7 C8 N3 48.9(3) . . . . ?
N2 C12 C13 N5 -171.4(3) . . . . ?
N2 C12 C13 O1 10.9(4) . . . . ?
N3 C9 C10 N4 -52.3(3) . . . . ?
N4 C18 C19 N6 172.4(3) . . . . ?
N4 C18 C19 O2 -8.5(4) . . . . ?
N5 C13 O1 Co1 -169.9(3) . . . . ?
N6 C19 O2 Co1 161.7(2) . . . . ?
N7 C24 C25 C26 0.6(5) . . . . ?
N7 C24 C34 N10 -26.2(4) . . . . ?
N7 C28 C29 N8 26.2(4) . . . . ?
N8 C30 C31 N9 50.6(4) . . . . ?
N8 C35 C36 N11 -165.6(3) . . . . ?
N8 C35 C36 O3 17.5(4) . . . . ?
N9 C32 C33 N10 -48.8(4) . . . . ?
N10 C41 C42 N12 171.4(3) . . . . ?
N10 C41 C42 O4 -10.2(4) . . . . ?
N11 C36 O3 Co2 -176.4(2) . . . . ?
N12 C42 O4 Co2 163.3(2) . . . . ?
O1 C13 N5 C14 5.3(6) . . . . ?
O2 C19 N6 C20 -2.2(5) . . . . ?
O3 C36 N11 C37 4.6(5) . . . . ?
O4 C42 N12 C43 -3.3(5) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.473
1 1 0 1.841
4 1 0 6.985
0 2 0 1.229
1 2 0 2.127
-1 0 1 2.100
1 0 1 2.117
-1 1 1 2.188
0 1 1 1.346
0 2 1 1.716
0 3 1 2.198
-1 0 3 3.978

_platon_squeeze_details          
;
TITL shelxt_a.res in P2(1)/n
CELL   11.7343   33.1370   17.0102     90.00     90.50     90.00
SPGR P21/n
# Solvent Accessible Volume =       417
# Electrons Found in S.A.V. =       145
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.175 0.986 0.816 !      13.67 eA-3
C102 0.562 0.020 0.850 !       9.88 eA-3
Q103 0.174 0.758 0.624 !       7.02 eA-3
C104 0.828 0.318 0.449 !       5.95 eA-3
Q105 0.075 0.058 0.798 !       2.25 eA-3
Q106 0.168 0.616 0.678 !       2.16 eA-3
Q107 0.581 0.719 0.375 !       1.89 eA-3
Q108 0.816 0.067-0.003 !       1.48 eA-3
Q109 0.262 0.779 0.876 !       1.28 eA-3
Q110 0.939 0.237 0.187 !       1.26 eA-3
Q111 0.533 0.743 0.345 !       1.09 eA-3
Q112 0.395 0.252 0.562 !       1.05 eA-3
Q113 0.050 0.857 0.666 !       1.03 eA-3
Q114 0.843 0.250 0.110 !       0.97 eA-3
Q115 0.781 0.916 0.183 !       0.95 eA-3
Q116 0.096 0.582 0.686 !       0.94 eA-3
Q117 0.312 0.759 0.840 !       0.94 eA-3
Q118 0.981 0.099 0.830 !       0.94 eA-3
Q119 0.300 0.763 0.897 !       0.91 eA-3
Q120 0.079 0.955 0.050 !       0.90 eA-3
Q121 0.812 0.125 0.423 !       0.87 eA-3
Q122 0.173 0.774 0.857 !       0.87 eA-3
Q123 0.827 0.287 0.176 !       0.86 eA-3
Q124 0.829 0.261 0.218 !       0.86 eA-3
Q125 0.171 0.616 0.780 !       0.86 eA-3
Q126 0.172 0.713 0.554 !       0.82 eA-3
Q127 0.675 0.782 0.411 !       0.80 eA-3
Q128 0.327 0.254 0.551 !       0.70 eA-3
Q129 0.092 0.860 0.740 !       0.69 eA-3
Q130 0.920 0.413 0.235 !       0.67 eA-3
Q131 0.033 0.885 0.612 !       0.67 eA-3
Q132 0.673 0.945 0.173 !       0.65 eA-3
Q133 0.241 0.973 0.847 !       0.64 eA-3
Q134 0.861 0.129 0.245 !       0.64 eA-3
Q135 0.816 0.094 0.354 !       0.63 eA-3
Q136 0.379 0.555 0.082 !       0.61 eA-3
Q137 0.308 0.891 0.626 !       0.60 eA-3
Q138 0.610 0.600 0.093 !       0.60 eA-3
Q139 0.261 0.978 0.801 !       0.60 eA-3
Q140 0.783 0.917 0.269 !       0.59 eA-3
Q141 0.987 0.891 0.372 !       0.58 eA-3
Q142 0.674 0.586 0.175 !       0.57 eA-3
Q143 0.207 0.758 0.842 !       0.57 eA-3
Q144 0.187 0.776 0.745 !       0.57 eA-3
Q145 0.155 0.832 0.727 !       0.56 eA-3
Q146 0.861 0.231 0.163 !       0.56 eA-3
Q147 0.156 0.568 0.732 !       0.55 eA-3
Q148 0.813 0.041 0.989 !       0.54 eA-3
Q149 0.766 0.146 0.378 !       0.54 eA-3
Q150 0.189 0.303 0.431 !       0.53 eA-3
Q151 0.229 0.963 0.803 !       0.52 eA-3
Q152 0.296 0.071 0.762 !       0.52 eA-3
Q153 0.457 0.967 0.224 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.067 0.476 0.335 20 8 ' '
2 0.122 0.006 0.845 34 12 ' '
3 0.171 0.721 0.573 50 16 ' '
4 0.328 0.221 0.927 50 16 ' '
5 0.378 0.506 0.655 35 12 ' '
6 0.433 0.976 0.165 20 8 ' '
7 0.567 0.024 0.835 20 8 ' '
8 0.622 0.494 0.345 34 12 ' '
9 0.671 0.779 0.073 50 16 ' '
10 0.828 0.279 0.427 50 16 ' '
11 0.878 -0.006 0.155 35 12 ' '
12 0.933 0.524 0.665 20 8 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
