# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ap_1_52
_database_code_depnum_ccdc_archive 'CCDC 1876919'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2016-08-20
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'ap_1_52_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.4224(7)
_cell_length_b                   12.7223(7)
_cell_length_c                   16.9771(10)
_cell_angle_alpha                80.067(3)
_cell_angle_beta                 75.461(3)
_cell_angle_gamma                77.245(3)
_cell_volume                     2311.2(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C47 H47 Co1 N2 O1 P4 
# Dc =      1.21 Fooo =    876.00 Mu =      5.44 M =    838.73
# Found Formula = C47 H47.00 Co1 N2 O1 P4 
# Dc =      1.21 FOOO =    876.00 Mu =      5.44 M =    838.73

_chemical_formula_sum            'C47 H47.00 Co1 N2 O1 P4'
_chemical_formula_moiety         'C47 H47.00 Co1 N2 O1 P4'
_chemical_compound_source        ?
_chemical_formula_weight         838.73


_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.270

_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.544

# Sheldrick geometric approximatio 0.89 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            13466
_reflns_number_total             13466
_diffrn_reflns_av_R_equivalents  0.052
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13466 
# Theoretical number of reflections is about 27069 


_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         30.042
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        30.042
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.76
_refine_diff_density_max         0.94


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         13466
_refine_ls_number_restraints     14
_refine_ls_number_parameters     511
_oxford_refine_ls_R_factor_ref   0.0600
_refine_ls_wR_factor_ref         0.1144
_refine_ls_goodness_of_fit_ref   0.9939
_refine_ls_shift/su_max          0.0120280
_refine_ls_shift/su_mean         0.0002453


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13466
_refine_ls_R_factor_all          0.0600
_refine_ls_wR_factor_all         0.1144

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10016
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.1027

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 1.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.65678(2) 0.686405(19) 0.268008(14) 0.0150 1.0000 Uani . . . . . .
P1 P 0.83096(4) 0.70785(4) 0.26113(3) 0.0157 1.0000 Uani . . . . . .
P2 P 0.67962(4) 0.70667(4) 0.13957(3) 0.0168 1.0000 Uani . . . . . .
P3 P 0.58694(4) 0.81416(4) 0.34313(3) 0.0168 1.0000 Uani . . . . . .
P4 P 0.66647(5) 0.52713(4) 0.33650(3) 0.0242 1.0000 Uani . . . . . .
O1 O 0.93675(12) 0.59483(10) 0.25241(8) 0.0211 1.0000 Uani . . . . . .
N1 N 0.85839(14) 0.76610(13) 0.33448(10) 0.0210 1.0000 Uani . . . . . .
N2 N 0.89712(14) 0.79762(13) 0.18720(10) 0.0207 1.0000 Uani . . . . . .
C1 C 0.9504(2) 0.83569(18) 0.30729(13) 0.0296 1.0000 Uani . . . . . .
C2 C 0.9678(2) 0.86248(18) 0.21465(13) 0.0302 1.0000 Uani . . . . . .
C3 C 0.78819(18) 0.75987(15) 0.41627(11) 0.0214 1.0000 Uani . . . . . .
C4 C 0.8486(2) 0.73369(18) 0.48111(13) 0.0304 1.0000 Uani . . . . . .
C5 C 0.7817(2) 0.7273(2) 0.56165(14) 0.0367 1.0000 Uani . . . . . .
C6 C 0.6548(2) 0.74639(19) 0.57763(13) 0.0340 1.0000 Uani . . . . . .
C7 C 0.5935(2) 0.77390(16) 0.51389(12) 0.0264 1.0000 Uani . . . . . .
C8 C 0.65867(18) 0.78216(14) 0.43214(11) 0.0198 1.0000 Uani . . . . . .
C9 C 0.63015(17) 0.94892(14) 0.30392(11) 0.0204 1.0000 Uani . . . . . .
C10 C 0.6558(2) 0.98142(16) 0.21991(12) 0.0287 1.0000 Uani . . . . . .
C11 C 0.6988(3) 1.07775(18) 0.18798(14) 0.0395 1.0000 Uani . . . . . .
C12 C 0.7159(3) 1.14323(18) 0.23935(15) 0.0403 1.0000 Uani . . . . . .
C13 C 0.6900(2) 1.11275(17) 0.32284(14) 0.0335 1.0000 Uani . . . . . .
C14 C 0.6487(2) 1.01603(16) 0.35504(12) 0.0253 1.0000 Uani . . . . . .
C15 C 0.42229(17) 0.85029(16) 0.39189(11) 0.0219 1.0000 Uani . . . . . .
C16 C 0.3691(2) 0.94589(18) 0.42719(13) 0.0296 1.0000 Uani . . . . . .
C17 C 0.2451(2) 0.9654(2) 0.46628(14) 0.0362 1.0000 Uani . . . . . .
C18 C 0.1728(2) 0.8898(2) 0.47072(14) 0.0370 1.0000 Uani . . . . . .
C19 C 0.2231(2) 0.7958(2) 0.43465(16) 0.0376 1.0000 Uani . . . . . .
C20 C 0.34707(19) 0.77673(18) 0.39514(14) 0.0304 1.0000 Uani . . . . . .
C21 C 0.80899(17) 0.76893(14) 0.07453(11) 0.0195 1.0000 Uani . . . . . .
C22 C 0.82115(19) 0.78141(17) -0.01064(12) 0.0267 1.0000 Uani . . . . . .
C23 C 0.9092(2) 0.83178(18) -0.06596(13) 0.0324 1.0000 Uani . . . . . .
C24 C 0.9895(2) 0.87153(17) -0.03618(13) 0.0328 1.0000 Uani . . . . . .
C25 C 0.9834(2) 0.85966(17) 0.04697(13) 0.0289 1.0000 Uani . . . . . .
C26 C 0.89476(17) 0.80789(14) 0.10431(11) 0.0203 1.0000 Uani . . . . . .
C27 C 0.70964(17) 0.57858(15) 0.09547(11) 0.0210 1.0000 Uani . . . . . .
C28 C 0.6142(2) 0.5294(2) 0.09254(18) 0.0443 1.0000 Uani . . . . . .
C29 C 0.6366(2) 0.4266(2) 0.0682(2) 0.0516 1.0000 Uani . . . . . .
C30 C 0.7549(2) 0.37104(19) 0.04714(15) 0.0381 1.0000 Uani . . . . . .
C31 C 0.8507(2) 0.41652(18) 0.05175(15) 0.0345 1.0000 Uani . . . . . .
C32 C 0.82872(19) 0.51976(17) 0.07540(14) 0.0290 1.0000 Uani . . . . . .
C33 C 0.54749(18) 0.78495(17) 0.09628(12) 0.0270 1.0000 Uani D . . . . .
C34 C 0.4595(2) 0.8558(2) 0.14100(17) 0.0361 0.828(3) Uani . . P 1 3 .
C35 C 0.3623(3) 0.9204(3) 0.1089(2) 0.0528 0.828(3) Uani . . P 1 3 .
C36 C 0.3486(3) 0.9128(3) 0.03441(17) 0.0581 1.0000 Uani D . . . . .
C37 C 0.4342(3) 0.8326(3) -0.01231(19) 0.0533 0.828(3) Uani . . P 1 3 .
C38 C 0.5314(2) 0.7692(3) 0.01931(17) 0.0363 0.828(3) Uani . . P 1 3 .
C39 C 1.05897(17) 0.59445(17) 0.25111(13) 0.0258 1.0000 Uani . U . . . .
C40 C 1.1383(3) 0.6302(3) 0.17798(17) 0.0307(6) 0.828(3) Uiso . . P 1 3 .
C41 C 1.2586(3) 0.6334(3) 0.17856(19) 0.0386(7) 0.828(3) Uiso . . P 1 3 .
C42 C 1.3004(3) 0.6025(3) 0.25030(19) 0.0395(7) 0.828(3) Uiso . . P 1 3 .
C43 C 1.2230(3) 0.5676(3) 0.3213(2) 0.0360(7) 0.828(3) Uiso . . P 1 3 .
C44 C 1.10036(19) 0.56252(18) 0.32311(14) 0.0300 1.0000 Uani . U . . . .
C341 C 0.5569(12) 0.8767(6) 0.0362(4) 0.037(3) 0.172(3) Uiso D . P 1 4 .
C351 C 0.4606(8) 0.9418(9) 0.0042(6) 0.055(4) 0.172(3) Uiso D . P 1 4 .
C371 C 0.3306(14) 0.8241(6) 0.0963(4) 0.059(5) 0.172(3) Uiso D . P 1 4 .
C381 C 0.4306(8) 0.7613(9) 0.1266(6) 0.046(4) 0.172(3) Uiso D . P 1 4 .
C401 C 1.1349(10) 0.5849(10) 0.1770(7) 0.0194(15) 0.172(3) Uiso . U P 1 4 .
C411 C 1.2594(13) 0.5694(11) 0.1722(8) 0.033(3) 0.172(3) Uiso . . P 1 4 .
C421 C 1.3035(12) 0.5461(12) 0.2467(8) 0.030(3) 0.172(3) Uiso . . P 1 4 .
C431 C 1.2207(10) 0.5323(11) 0.3239(7) 0.0176(15) 0.172(3) Uiso . U P 1 4 .
C450 C 0.6955(8) 0.4148(6) 0.2816(4) 0.0440(19) 0.400(9) Uiso . . P 1 1 .
C451 C 0.7589(5) 0.4117(3) 0.2792(2) 0.0345(11) 0.600(9) Uiso . . P 1 2 .
C460 C 0.7431(4) 0.4972(4) 0.4249(3) 0.0223(9) 0.600(9) Uiso . . P 1 2 .
C461 C 0.7596(7) 0.4790(6) 0.4071(5) 0.0303(16) 0.400(9) Uiso . . P 1 1 .
C470 C 0.5153(6) 0.5013(6) 0.4055(4) 0.0336(15) 0.400(9) Uiso . . P 1 1 .
C471 C 0.5311(4) 0.4711(4) 0.3792(3) 0.0368(11) 0.600(9) Uiso . . P 1 2 .
H1 H 0.536(3) 0.666(2) 0.2667(17) 0.043(7) 1.0000 Uiso . . . . . .
H11 H 1.0287 0.7998 0.3230 0.0373 1.0000 Uiso R . . . . .
H12 H 0.9223 0.9032 0.3297 0.0356 1.0000 Uiso R . . . . .
H21 H 0.9389 0.9387 0.1999 0.0366 1.0000 Uiso R . . . . .
H22 H 1.0548 0.8431 0.1900 0.0374 1.0000 Uiso R . . . . .
H41 H 0.9348 0.7172 0.4711 0.0367 1.0000 Uiso R . . . . .
H51 H 0.8229 0.7076 0.6064 0.0436 1.0000 Uiso R . . . . .
H61 H 0.6087 0.7439 0.6307 0.0419 1.0000 Uiso R . . . . .
H71 H 0.5041 0.7886 0.5268 0.0310 1.0000 Uiso R . . . . .
H101 H 0.6451 0.9356 0.1844 0.0333 1.0000 Uiso R . . . . .
H111 H 0.7137 1.1007 0.1322 0.0484 1.0000 Uiso R . . . . .
H121 H 0.7452 1.2073 0.2180 0.0483 1.0000 Uiso R . . . . .
H131 H 0.7028 1.1565 0.3579 0.0396 1.0000 Uiso R . . . . .
H141 H 0.6339 0.9961 0.4114 0.0294 1.0000 Uiso R . . . . .
H161 H 0.4161 0.9969 0.4238 0.0346 1.0000 Uiso R . . . . .
H171 H 0.2123 1.0298 0.4900 0.0428 1.0000 Uiso R . . . . .
H181 H 0.0926 0.9003 0.4972 0.0441 1.0000 Uiso R . . . . .
H191 H 0.1746 0.7451 0.4360 0.0446 1.0000 Uiso R . . . . .
H201 H 0.3813 0.7130 0.3714 0.0369 1.0000 Uiso R . . . . .
H221 H 0.7656 0.7540 -0.0309 0.0321 1.0000 Uiso R . . . . .
H231 H 0.9126 0.8385 -0.1229 0.0381 1.0000 Uiso R . . . . .
H241 H 1.0489 0.9079 -0.0735 0.0393 1.0000 Uiso R . . . . .
H251 H 1.0389 0.8845 0.0674 0.0357 1.0000 Uiso R . . . . .
H281 H 0.5329 0.5652 0.1091 0.0554 1.0000 Uiso R . . . . .
H291 H 0.5711 0.3944 0.0664 0.0612 1.0000 Uiso R . . . . .
H301 H 0.7695 0.3024 0.0285 0.0466 1.0000 Uiso R . . . . .
H311 H 0.9285 0.3773 0.0406 0.0423 1.0000 Uiso R . . . . .
H321 H 0.8978 0.5483 0.0765 0.0353 1.0000 Uiso R . . . . .
H341 H 0.4669 0.8612 0.1926 0.0454 0.828(3) Uiso R . P 1 3 .
H351 H 0.3074 0.9696 0.1376 0.0639 0.828(3) Uiso R . P 1 3 .
H361 H 0.2862 0.9514 0.0089 0.0689 1.0000 Uiso R . . . . .
H371 H 0.4252 0.8229 -0.0641 0.0667 0.828(3) Uiso R . P 1 3 .
H381 H 0.5846 0.7136 -0.0087 0.0452 0.828(3) Uiso R . P 1 3 .
H401 H 1.1091 0.6523 0.1283 0.0379 0.828(3) Uiso R . P 1 3 .
H411 H 1.3135 0.6571 0.1291 0.0469 0.828(3) Uiso R . P 1 3 .
H421 H 1.3841 0.6042 0.2508 0.0488 0.828(3) Uiso R . P 1 3 .
H431 H 1.2520 0.5488 0.3708 0.0462 0.828(3) Uiso R . P 1 3 .
H441 H 1.0443 0.5426 0.3710 0.0353 1.0000 Uiso R . . . . .
H3411 H 0.6361 0.8956 0.0161 0.0332 0.172(3) Uiso R . P 1 4 .
H3511 H 0.4724 1.0037 -0.0362 0.0492 0.172(3) Uiso R . P 1 4 .
H3711 H 0.2499 0.8075 0.1176 0.0542 0.172(3) Uiso R . P 1 4 .
H3811 H 0.4183 0.7018 0.1682 0.0409 0.172(3) Uiso R . P 1 4 .
H4011 H 1.1044 0.5921 0.1290 0.0156 0.172(3) Uiso R . P 1 4 .
H4111 H 1.3144 0.5752 0.1209 0.0377 0.172(3) Uiso R . P 1 4 .
H4211 H 1.3914 0.5381 0.2425 0.0349 0.172(3) Uiso R . P 1 4 .
H4311 H 1.2473 0.5096 0.3746 0.0109 0.172(3) Uiso R . P 1 4 .
H4501 H 0.6989 0.3485 0.3165 0.0551 0.400(9) Uiso R . P 1 1 .
H4502 H 0.7739 0.4125 0.2419 0.0551 0.400(9) Uiso R . P 1 1 .
H4503 H 0.6336 0.4212 0.2510 0.0551 0.400(9) Uiso R . P 1 1 .
H4511 H 0.7580 0.3448 0.3137 0.0406 0.600(9) Uiso R . P 1 2 .
H4512 H 0.8419 0.4219 0.2585 0.0406 0.600(9) Uiso R . P 1 2 .
H4513 H 0.7248 0.4088 0.2334 0.0406 0.600(9) Uiso R . P 1 2 .
H4601 H 0.7405 0.4259 0.4509 0.0302 0.600(9) Uiso R . P 1 2 .
H4602 H 0.8254 0.5085 0.4078 0.0302 0.600(9) Uiso R . P 1 2 .
H4603 H 0.6996 0.5471 0.4652 0.0302 0.600(9) Uiso R . P 1 2 .
H4611 H 0.7496 0.4082 0.4323 0.0304 0.400(9) Uiso R . P 1 1 .
H4612 H 0.7337 0.5261 0.4514 0.0304 0.400(9) Uiso R . P 1 1 .
H4613 H 0.8425 0.4811 0.3832 0.0304 0.400(9) Uiso R . P 1 1 .
H4701 H 0.5222 0.4310 0.4349 0.0408 0.400(9) Uiso R . P 1 1 .
H4702 H 0.4846 0.5537 0.4448 0.0408 0.400(9) Uiso R . P 1 1 .
H4703 H 0.4531 0.5103 0.3741 0.0408 0.400(9) Uiso R . P 1 1 .
H4711 H 0.5511 0.4008 0.4079 0.0424 0.600(9) Uiso R . P 1 2 .
H4712 H 0.4748 0.5167 0.4175 0.0424 0.600(9) Uiso R . P 1 2 .
H4713 H 0.4914 0.4665 0.3375 0.0424 0.600(9) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14248(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P1 . 2.0393(5) yes
Co1 . P2 . 2.1070(5) yes
Co1 . P3 . 2.1300(5) yes
Co1 . P4 . 2.1502(5) yes
Co1 . H1 . 1.47(3) no
P1 . O1 . 1.6631(13) yes
P1 . N1 . 1.6776(16) yes
P1 . N2 . 1.6915(16) yes
P2 . C21 . 1.8510(19) yes
P2 . C27 . 1.8382(18) yes
P2 . C33 . 1.858(2) yes
P3 . C8 . 1.8391(19) yes
P3 . C9 . 1.8550(18) yes
P3 . C15 . 1.8443(19) yes
P4 . C450 . 1.765(7) yes
P4 . C461 . 1.745(7) yes
P4 . C470 . 1.888(6) yes
P4 . C451 . 1.873(4) yes
P4 . C460 . 1.865(4) yes
P4 . C471 . 1.781(4) yes
O1 . C39 . 1.390(2) yes
N1 . C1 . 1.459(2) yes
N1 . C3 . 1.417(2) yes
N2 . C2 . 1.471(2) yes
N2 . C26 . 1.397(2) yes
C1 . C2 . 1.522(3) yes
C1 . H11 . 0.988 no
C1 . H12 . 0.957 no
C2 . H21 . 0.963 no
C2 . H22 . 0.971 no
C3 . C4 . 1.397(3) yes
C3 . C8 . 1.408(3) yes
C4 . C5 . 1.387(3) yes
C4 . H41 . 0.937 no
C5 . C6 . 1.380(4) yes
C5 . H51 . 0.961 no
C6 . C7 . 1.388(3) yes
C6 . H61 . 0.922 no
C7 . C8 . 1.399(3) yes
C7 . H71 . 0.971 no
C9 . C10 . 1.390(3) yes
C9 . C14 . 1.398(3) yes
C10 . C11 . 1.393(3) yes
C10 . H101 . 0.953 no
C11 . C12 . 1.379(3) yes
C11 . H111 . 0.925 no
C12 . C13 . 1.377(3) yes
C12 . H121 . 0.930 no
C13 . C14 . 1.389(3) yes
C13 . H131 . 0.937 no
C14 . H141 . 0.929 no
C15 . C16 . 1.397(3) yes
C15 . C20 . 1.389(3) yes
C16 . C17 . 1.392(3) yes
C16 . H161 . 0.916 no
C17 . C18 . 1.380(4) yes
C17 . H171 . 0.935 no
C18 . C19 . 1.382(3) yes
C18 . H181 . 0.905 no
C19 . C20 . 1.394(3) yes
C19 . H191 . 0.932 no
C20 . H201 . 0.931 no
C21 . C22 . 1.402(3) yes
C21 . C26 . 1.418(3) yes
C22 . C23 . 1.381(3) yes
C22 . H221 . 0.944 no
C23 . C24 . 1.370(3) yes
C23 . H231 . 0.947 no
C24 . C25 . 1.379(3) yes
C24 . H241 . 0.948 no
C25 . C26 . 1.409(3) yes
C25 . H251 . 0.927 no
C27 . C28 . 1.386(3) yes
C27 . C32 . 1.390(3) yes
C28 . C29 . 1.390(3) yes
C28 . H281 . 0.935 no
C29 . C30 . 1.369(4) yes
C29 . H291 . 0.939 no
C30 . C31 . 1.370(3) yes
C30 . H301 . 0.947 no
C31 . C32 . 1.391(3) yes
C31 . H311 . 0.910 no
C32 . H321 . 0.945 no
C33 . C34 . 1.361(3) yes
C33 . C38 . 1.417(3) yes
C33 . C341 . 1.416(8) yes
C33 . C381 . 1.385(8) yes
C34 . C35 . 1.397(4) yes
C34 . H341 . 0.917 no
C35 . C36 . 1.335(4) yes
C35 . H351 . 0.894 no
C36 . C37 . 1.441(4) yes
C36 . H361 . 0.929 no
C36 . C351 . 1.360(9) yes
C36 . C371 . 1.416(9) yes
C36 . H361 . 0.929 no
C37 . C38 . 1.388(4) yes
C37 . H371 . 0.941 no
C38 . H381 . 0.937 no
C39 . C40 . 1.411(3) yes
C39 . C44 . 1.384(3) yes
C39 . C44 . 1.384(3) yes
C39 . C401 . 1.344(11) yes
C40 . C41 . 1.388(4) yes
C40 . H401 . 0.958 no
C41 . C42 . 1.382(4) yes
C41 . H411 . 0.959 no
C42 . C43 . 1.372(4) yes
C42 . H421 . 0.962 no
C43 . C44 . 1.409(4) yes
C43 . H431 . 0.953 no
C44 . H441 . 0.935 no
C44 . C431 . 1.346(12) yes
C44 . H441 . 0.935 no
C341 . C351 . 1.390(9) yes
C341 . H3411 . 0.951 no
C351 . H3511 . 0.962 no
C371 . C381 . 1.398(9) yes
C371 . H3711 . 0.958 no
C381 . H3811 . 0.951 no
C401 . C411 . 1.375(17) yes
C401 . H4011 . 0.947 no
C411 . C421 . 1.437(18) yes
C411 . H4111 . 0.939 no
C421 . C431 . 1.420(17) yes
C421 . H4211 . 0.971 no
C431 . H4311 . 0.960 no
C450 . H4501 . 0.943 no
C450 . H4502 . 0.974 no
C450 . H4503 . 0.959 no
C451 . H4511 . 0.947 no
C451 . H4512 . 0.955 no
C451 . H4513 . 0.962 no
C460 . H4601 . 0.941 no
C460 . H4602 . 0.947 no
C460 . H4603 . 0.979 no
C461 . H4611 . 0.947 no
C461 . H4612 . 0.989 no
C461 . H4613 . 0.937 no
C470 . H4701 . 0.943 no
C470 . H4702 . 0.972 no
C470 . H4703 . 0.968 no
C471 . H4711 . 0.951 no
C471 . H4712 . 0.964 no
C471 . H4713 . 0.948 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Co1 . P2 . 93.09(2) yes
P1 . Co1 . P3 . 89.20(2) yes
P2 . Co1 . P3 . 124.73(2) yes
P1 . Co1 . P4 . 98.90(2) yes
P2 . Co1 . P4 . 120.65(2) yes
P3 . Co1 . P4 . 113.41(2) yes
P1 . Co1 . H1 . 175.1(11) no
P2 . Co1 . H1 . 83.0(11) no
P3 . Co1 . H1 . 95.4(11) no
P4 . Co1 . H1 . 80.7(11) no
Co1 . P1 . O1 . 114.07(5) yes
Co1 . P1 . N1 . 119.43(6) yes
O1 . P1 . N1 . 105.27(8) yes
Co1 . P1 . N2 . 121.02(6) yes
O1 . P1 . N2 . 102.42(8) yes
N1 . P1 . N2 . 91.10(8) yes
Co1 . P2 . C21 . 119.14(6) yes
Co1 . P2 . C27 . 113.92(6) yes
C21 . P2 . C27 . 100.05(8) yes
Co1 . P2 . C33 . 117.51(6) yes
C21 . P2 . C33 . 101.97(9) yes
C27 . P2 . C33 . 101.38(9) yes
Co1 . P3 . C8 . 108.94(6) yes
Co1 . P3 . C9 . 118.75(6) yes
C8 . P3 . C9 . 98.26(8) yes
Co1 . P3 . C15 . 122.53(7) yes
C8 . P3 . C15 . 102.03(9) yes
C9 . P3 . C15 . 102.57(9) yes
Co1 . P4 . C450 . 117.9(2) yes
Co1 . P4 . C461 . 123.4(2) yes
C450 . P4 . C461 . 101.6(3) yes
Co1 . P4 . C470 . 114.1(2) yes
C450 . P4 . C470 . 97.0(3) yes
C461 . P4 . C470 . 98.2(3) yes
Co1 . P4 . C451 . 116.20(13) yes
Co1 . P4 . C460 . 118.44(13) yes
C451 . P4 . C460 . 97.94(19) yes
Co1 . P4 . C471 . 120.86(15) yes
C451 . P4 . C471 . 97.7(2) yes
C460 . P4 . C471 . 101.40(19) yes
P1 . O1 . C39 . 121.27(12) yes
P1 . N1 . C1 . 115.86(13) yes
P1 . N1 . C3 . 123.19(13) yes
C1 . N1 . C3 . 120.56(15) yes
P1 . N2 . C2 . 115.10(13) yes
P1 . N2 . C26 . 124.72(12) yes
C2 . N2 . C26 . 120.05(15) yes
N1 . C1 . C2 . 106.98(16) yes
N1 . C1 . H11 . 111.4 no
C2 . C1 . H11 . 111.5 no
N1 . C1 . H12 . 111.5 no
C2 . C1 . H12 . 106.8 no
H11 . C1 . H12 . 108.6 no
C1 . C2 . N2 . 107.86(16) yes
C1 . C2 . H21 . 110.6 no
N2 . C2 . H21 . 109.9 no
C1 . C2 . H22 . 108.3 no
N2 . C2 . H22 . 110.2 no
H21 . C2 . H22 . 109.9 no
N1 . C3 . C4 . 119.43(18) yes
N1 . C3 . C8 . 120.33(16) yes
C4 . C3 . C8 . 120.23(18) yes
C3 . C4 . C5 . 120.4(2) yes
C3 . C4 . H41 . 120.7 no
C5 . C4 . H41 . 118.8 no
C4 . C5 . C6 . 119.7(2) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 120.6(2) yes
C5 . C6 . H61 . 121.0 no
C7 . C6 . H61 . 118.4 no
C6 . C7 . C8 . 120.9(2) yes
C6 . C7 . H71 . 118.9 no
C8 . C7 . H71 . 120.2 no
P3 . C8 . C3 . 117.28(13) yes
P3 . C8 . C7 . 124.46(16) yes
C3 . C8 . C7 . 118.19(18) yes
P3 . C9 . C10 . 119.36(14) yes
P3 . C9 . C14 . 122.52(14) yes
C10 . C9 . C14 . 117.88(17) yes
C9 . C10 . C11 . 120.83(19) yes
C9 . C10 . H101 . 118.6 no
C11 . C10 . H101 . 120.5 no
C10 . C11 . C12 . 120.5(2) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 118.4 no
C11 . C12 . C13 . 119.5(2) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 120.3(2) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.98(19) yes
C9 . C14 . H141 . 120.2 no
C13 . C14 . H141 . 118.9 no
P3 . C15 . C16 . 124.08(16) yes
P3 . C15 . C20 . 117.90(15) yes
C16 . C15 . C20 . 118.00(18) yes
C15 . C16 . C17 . 120.9(2) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 120.1(2) yes
C16 . C17 . H171 . 118.9 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 119.9(2) yes
C17 . C18 . H181 . 121.3 no
C19 . C18 . H181 . 118.8 no
C18 . C19 . C20 . 119.8(2) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . C15 . 121.2(2) yes
C19 . C20 . H201 . 119.9 no
C15 . C20 . H201 . 118.8 no
P2 . C21 . C22 . 117.57(15) yes
P2 . C21 . C26 . 125.00(14) yes
C22 . C21 . C26 . 117.40(17) yes
C21 . C22 . C23 . 123.6(2) yes
C21 . C22 . H221 . 117.8 no
C23 . C22 . H221 . 118.7 no
C22 . C23 . C24 . 118.4(2) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 121.8 no
C23 . C24 . C25 . 120.58(19) yes
C23 . C24 . H241 . 119.1 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 121.9(2) yes
C24 . C25 . H251 . 121.0 no
C26 . C25 . H251 . 117.1 no
C21 . C26 . C25 . 118.15(18) yes
C21 . C26 . N2 . 123.95(16) yes
C25 . C26 . N2 . 117.90(17) yes
P2 . C27 . C28 . 121.26(15) yes
P2 . C27 . C32 . 120.65(15) yes
C28 . C27 . C32 . 117.40(18) yes
C27 . C28 . C29 . 121.4(2) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 119.4 no
C28 . C29 . C30 . 120.2(2) yes
C28 . C29 . H291 . 120.5 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . C31 . 119.6(2) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 120.8 no
C30 . C31 . C32 . 120.4(2) yes
C30 . C31 . H311 . 118.9 no
C32 . C31 . H311 . 120.6 no
C31 . C32 . C27 . 121.0(2) yes
C31 . C32 . H321 . 117.3 no
C27 . C32 . H321 . 121.7 no
P2 . C33 . C34 . 119.62(16) yes
P2 . C33 . C38 . 121.99(16) yes
C34 . C33 . C38 . 118.3(2) yes
P2 . C33 . C341 . 122.9(5) yes
P2 . C33 . C381 . 120.9(6) yes
C341 . C33 . C381 . 116.0(8) yes
C33 . C34 . C35 . 121.3(2) yes
C33 . C34 . H341 . 117.9 no
C35 . C34 . H341 . 120.8 no
C34 . C35 . C36 . 121.8(3) yes
C34 . C35 . H351 . 120.8 no
C36 . C35 . H351 . 117.4 no
C35 . C36 . C37 . 118.5(2) yes
C35 . C36 . H361 . 127.4 no
C37 . C36 . H361 . 113.9 no
C351 . C36 . C371 . 122.0(9) yes
C351 . C36 . H361 . 115.7 no
C371 . C36 . H361 . 122.1 no
C36 . C37 . C38 . 119.5(3) yes
C36 . C37 . H371 . 120.8 no
C38 . C37 . H371 . 119.7 no
C33 . C38 . C37 . 120.1(2) yes
C33 . C38 . H381 . 119.4 no
C37 . C38 . H381 . 120.4 no
O1 . C39 . C40 . 120.25(19) yes
O1 . C39 . C44 . 119.10(18) yes
C40 . C39 . C44 . 120.6(2) yes
O1 . C39 . C44 . 119.10(18) yes
O1 . C39 . C401 . 113.9(5) yes
C44 . C39 . C401 . 122.1(5) yes
C39 . C40 . C41 . 119.5(3) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 120.2 no
C40 . C41 . C42 . 120.3(3) yes
C40 . C41 . H411 . 120.2 no
C42 . C41 . H411 . 119.5 no
C41 . C42 . C43 . 120.0(3) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 119.5 no
C42 . C43 . C44 . 121.4(3) yes
C42 . C43 . H431 . 119.3 no
C44 . C43 . H431 . 119.3 no
C43 . C44 . C39 . 118.2(2) yes
C43 . C44 . H441 . 123.4 no
C39 . C44 . H441 . 118.3 no
C39 . C44 . C431 . 122.5(5) yes
C39 . C44 . H441 . 118.3 no
C431 . C44 . H441 . 117.0 no
C33 . C341 . C351 . 125.8(11) yes
C33 . C341 . H3411 . 117.1 no
C351 . C341 . H3411 . 117.2 no
C341 . C351 . C36 . 115.7(11) yes
C341 . C351 . H3511 . 122.1 no
C36 . C351 . H3511 . 122.2 no
C36 . C371 . C381 . 120.0(12) yes
C36 . C371 . H3711 . 119.9 no
C381 . C371 . H3711 . 120.2 no
C371 . C381 . C33 . 120.5(12) yes
C371 . C381 . H3811 . 119.8 no
C33 . C381 . H3811 . 119.7 no
C39 . C401 . C411 . 117.8(10) yes
C39 . C401 . H4011 . 121.7 no
C411 . C401 . H4011 . 120.4 no
C401 . C411 . C421 . 119.0(12) yes
C401 . C411 . H4111 . 120.3 no
C421 . C411 . H4111 . 120.7 no
C411 . C421 . C431 . 120.5(12) yes
C411 . C421 . H4211 . 118.2 no
C431 . C421 . H4211 . 121.2 no
C421 . C431 . C44 . 115.6(10) yes
C421 . C431 . H4311 . 123.1 no
C44 . C431 . H4311 . 121.1 no
P4 . C450 . H4501 . 111.9 no
P4 . C450 . H4502 . 110.0 no
H4501 . C450 . H4502 . 108.0 no
P4 . C450 . H4503 . 110.7 no
H4501 . C450 . H4503 . 109.3 no
H4502 . C450 . H4503 . 106.7 no
P4 . C451 . H4511 . 110.7 no
P4 . C451 . H4512 . 110.2 no
H4511 . C451 . H4512 . 109.3 no
P4 . C451 . H4513 . 109.8 no
H4511 . C451 . H4513 . 108.7 no
H4512 . C451 . H4513 . 108.1 no
P4 . C460 . H4601 . 111.2 no
P4 . C460 . H4602 . 110.8 no
H4601 . C460 . H4602 . 110.5 no
P4 . C460 . H4603 . 109.1 no
H4601 . C460 . H4603 . 107.8 no
H4602 . C460 . H4603 . 107.3 no
P4 . C461 . H4611 . 111.1 no
P4 . C461 . H4612 . 108.9 no
H4611 . C461 . H4612 . 106.5 no
P4 . C461 . H4613 . 111.8 no
H4611 . C461 . H4613 . 110.9 no
H4612 . C461 . H4613 . 107.4 no
P4 . C470 . H4701 . 112.3 no
P4 . C470 . H4702 . 110.5 no
H4701 . C470 . H4702 . 108.2 no
P4 . C470 . H4703 . 110.7 no
H4701 . C470 . H4703 . 108.6 no
H4702 . C470 . H4703 . 106.2 no
P4 . C471 . H4711 . 110.3 no
P4 . C471 . H4712 . 109.6 no
H4711 . C471 . H4712 . 108.2 no
P4 . C471 . H4713 . 110.6 no
H4711 . C471 . H4713 . 109.6 no
H4712 . C471 . H4713 . 108.5 no


# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.186 0.226 0.246 207 51 ' '
2 -0.186 0.774 0.754 207 51 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.875
1 1 0 2.258
2 1 0 3.808
0 0 1 1.249
1 0 1 2.009
1 1 1 2.260
0 0 2 2.498
0 0 3 3.749
1 0 3 3.802
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL ap_1_52_0m in P-1
CELL   11.4220   12.7220   16.9770     80.07     75.46     77.25
SPGR P-1
# Solvent Accessible Volume =       413
# Electrons Found in S.A.V. =       102
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.063 0.103 0.315 !       5.51 eA-3
C102 0.126 0.289 0.239 !       5.00 eA-3
C103 0.188 0.079 0.283 !       4.83 eA-3
C104 0.266 0.131 0.250 !       4.80 eA-3
C105 0.014 0.211 0.293 !       4.36 eA-3
C106 0.231 0.253 0.218 !       4.07 eA-3
C107 0.281 0.340 0.181 !       3.69 eA-3
C108 0.348 0.265 0.201 !       3.29 eA-3
C109 0.358 0.149 0.235 !       3.13 eA-3
C110 0.139 0.182 0.263 !       2.63 eA-3
Q111 0.253 0.557 0.166 !       1.27 eA-3
Q112 0.308 0.533 0.229 !       0.96 eA-3
Q113 0.138 0.561 0.171 !       0.95 eA-3
C114 1.005 0.069 0.351 !       0.89 eA-3
Q115 0.327 0.858 0.044 !       0.86 eA-3
Q116 0.343 0.861 0.129 !       0.85 eA-3
Q117 0.763 0.425 0.279 !       0.75 eA-3
Q118 0.629 0.096 0.186 !       0.69 eA-3
Q119 0.436 0.818 0.136 !       0.66 eA-3
Q120 0.624 0.743 0.313 !       0.62 eA-3
Q121 0.664 0.410 0.284 !       0.60 eA-3
Q122 0.937 0.838 0.076 !       0.59 eA-3
Q123 0.656 0.463 0.019 !       0.56 eA-3
Q124 0.657 0.144 0.279 !       0.52 eA-3
Q125 0.666 0.135 0.219 !       0.51 eA-3
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and n-pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          SQUEEZE
