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

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

data_mf1354
_database_code_depnum_ccdc_archive 'CCDC 1522307'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C24 H54 Co N3 P Si2'
_chemical_formula_sum            'C24 H54 Co N3 P Si2'
_chemical_formula_weight         530.79
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.9373(5)
_cell_length_b                   11.4001(5)
_cell_length_c                   12.5228(6)
_cell_angle_alpha                81.580(2)
_cell_angle_beta                 84.062(2)
_cell_angle_gamma                80.956(2)
_cell_volume                     1520.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.16
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9091.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.1595
_exptl_crystal_description       block
_exptl_crystal_F_000             579.3516
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40788
_diffrn_reflns_theta_full        31.3032
_diffrn_reflns_theta_max         31.30
_diffrn_reflns_theta_min         2.29
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7749
_reflns_number_total             9904
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5882
_refine_diff_density_min         -0.4746
_refine_diff_density_rms         0.1130
_refine_ls_d_res_high            0.6840
_refine_ls_d_res_low             8.8849
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     291
_refine_ls_number_reflns         9904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.0251
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0881
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C2(H2a,H2b), C8(H8a,H8b), C4(H4a,H4b), C6(H6a,H6b), C21(H21a,
 H21b), C9(H9a,H9b), C10(H10a,H10b)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C18(H18a,H18b,H18c), C16(H16a,H16b,
 H16c), C3(H3a,H3b,H3c), C17(H17a,H17b,H17c), C13(H13a,H13b,H13c), C1(H1a,H1b,
 H1c), C14(H14a,H14b,H14c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C22(H22a,
 H22b,H22c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Co01 Co 0.251485(17) 0.361099(17) 0.331597(16) 0.01081(5) Uani 1.000000 .
P1 P 0.31091(3) 0.22211(3) 0.12594(3) 0.01084(8) Uani 1.000000 .
Si1 Si 0.04266(4) 0.29615(4) 0.20613(3) 0.01285(8) Uani 1.000000 .
Si2 Si 0.26030(4) 0.18302(4) 0.57042(4) 0.01761(9) Uani 1.000000 .
N1 N 0.42947(11) 0.36037(11) 0.29132(10) 0.0122(2) Uani 1.000000 .
N3 N 0.26849(11) 0.55206(11) 0.34494(10) 0.0123(2) Uani 1.000000 .
N2 N 0.20233(10) 0.28611(11) 0.20441(10) 0.0114(2) Uani 1.000000 .
C5 C 0.38403(13) 0.52008(13) 0.40235(12) 0.0151(3) Uani 1.000000 .
C7 C 0.50095(12) 0.28254(12) 0.23346(12) 0.0117(3) Uani 1.000000 .
C2 C 0.16846(14) 0.61462(14) 0.41507(13) 0.0172(3) Uani 1.000000 .
C8 C 0.64146(13) 0.25572(14) 0.23582(13) 0.0157(3) Uani 1.000000 .
C4 C 0.29493(14) 0.62671(13) 0.23967(12) 0.0155(3) Uani 1.000000 .
C19 C -0.01814(14) 0.32277(15) 0.06860(13) 0.0199(3) Uani 1.000000 .
C20 C -0.03514(14) 0.42984(14) 0.27181(14) 0.0199(3) Uani 1.000000 .
C6 C 0.48619(13) 0.44605(13) 0.33820(12) 0.0147(3) Uani 1.000000 .
C12 C 0.30963(14) 0.30610(14) -0.01129(12) 0.0168(3) Uani 1.000000 .
C15 C 0.29905(14) 0.06717(13) 0.10730(12) 0.0155(3) Uani 1.000000 .
C21 C 0.16969(14) 0.29749(14) 0.47900(12) 0.0161(3) Uani 1.000000 .
C11 C 0.46121(13) 0.21029(13) 0.16830(12) 0.0139(3) Uani 1.000000 .
C18 C -0.01600(14) 0.16047(14) 0.28534(13) 0.0186(3) Uani 1.000000 .
C9 C 0.68273(14) 0.18183(15) 0.14265(15) 0.0226(3) Uani 1.000000 .
C10 C 0.56991(14) 0.12012(15) 0.13198(15) 0.0210(3) Uani 1.000000 .
C16 C 0.19216(15) 0.05018(14) 0.04335(14) 0.0204(3) Uani 1.000000 .
C3 C 0.18155(16) 0.67379(15) 0.17795(14) 0.0228(3) Uani 1.000000 .
C17 C 0.29889(16) -0.01268(14) 0.21665(14) 0.0218(3) Uani 1.000000 .
C13 C 0.32273(17) 0.43708(14) -0.00599(14) 0.0250(4) Uani 1.000000 .
C1 C 0.18927(16) 0.73637(15) 0.44148(15) 0.0234(3) Uani 1.000000 .
C14 C 0.40988(17) 0.25376(16) -0.09310(14) 0.0255(4) Uani 1.000000 .
C23 C 0.17474(18) 0.15301(19) 0.70807(15) 0.0331(4) Uani 1.000000 .
C24 C 0.41135(16) 0.22997(17) 0.59444(15) 0.0287(4) Uani 1.000000 .
C22 C 0.2994(2) 0.03793(17) 0.51333(18) 0.0410(5) Uani 1.000000 .
H5a H 0.41307(13) 0.59285(13) 0.41433(12) 0.0182(3) Uiso 1.000000 R
H5b H 0.36581(13) 0.47486(13) 0.47252(12) 0.0182(3) Uiso 1.000000 R
H2a H 0.09170(14) 0.62568(14) 0.37997(13) 0.0206(4) Uiso 1.000000 R
H2b H 0.15701(14) 0.56250(14) 0.48274(13) 0.0206(4) Uiso 1.000000 R
H8a H 0.67820(13) 0.32913(14) 0.22439(13) 0.0188(3) Uiso 1.000000 R
H8b H 0.66441(13) 0.21039(14) 0.30438(13) 0.0188(3) Uiso 1.000000 R
H4a H 0.33257(14) 0.69417(13) 0.25309(12) 0.0186(3) Uiso 1.000000 R
H4b H 0.35493(14) 0.57931(13) 0.19470(12) 0.0186(3) Uiso 1.000000 R
H19a H 0.0126(9) 0.3913(6) 0.0270(4) 0.0298(5) Uiso 1.000000 GR
H19b H 0.0092(9) 0.2536(4) 0.0322(4) 0.0298(5) Uiso 1.000000 GR
H19c H -0.10728(15) 0.3370(10) 0.07621(14) 0.0298(5) Uiso 1.000000 GR
H20a H 0.0012(7) 0.4307(6) 0.3382(5) 0.0298(5) Uiso 1.000000 GR
H20b H -0.0240(9) 0.50188(15) 0.2239(4) 0.0298(5) Uiso 1.000000 GR
H20c H -0.1222(2) 0.4252(5) 0.2868(8) 0.0298(5) Uiso 1.000000 GR
H6a H 0.54844(13) 0.40419(13) 0.38551(12) 0.0176(3) Uiso 1.000000 R
H6b H 0.52622(13) 0.49786(13) 0.28135(12) 0.0176(3) Uiso 1.000000 R
H12 H 0.22857(14) 0.30505(14) -0.03767(12) 0.0201(4) Uiso 1.000000 R
H15 H 0.37586(14) 0.03832(13) 0.06551(12) 0.0186(3) Uiso 1.000000 R
H21a H 0.14070(14) 0.36562(14) 0.51779(12) 0.0193(3) Uiso 1.000000 R
H21b H 0.09670(14) 0.26504(14) 0.46561(12) 0.0193(3) Uiso 1.000000 R
H18a H 0.0016(9) 0.0951(3) 0.2431(4) 0.0279(5) Uiso 1.000000 GR
H18b H 0.0244(8) 0.1390(6) 0.3514(4) 0.0279(5) Uiso 1.000000 GR
H18c H -0.1041(2) 0.1780(3) 0.3020(8) 0.0279(5) Uiso 1.000000 GR
H9a H 0.70292(14) 0.23300(15) 0.07625(15) 0.0271(4) Uiso 1.000000 R
H9b H 0.75479(14) 0.12305(15) 0.15932(15) 0.0271(4) Uiso 1.000000 R
H10a H 0.57268(14) 0.04403(15) 0.17857(15) 0.0252(4) Uiso 1.000000 R
H10b H 0.56543(14) 0.10704(15) 0.05776(15) 0.0252(4) Uiso 1.000000 R
H16a H 0.11432(16) 0.0712(10) 0.0839(5) 0.0306(5) Uiso 1.000000 GR
H16b H 0.1948(7) 0.1008(8) -0.0250(4) 0.0306(5) Uiso 1.000000 GR
H16c H 0.2005(6) -0.0320(3) 0.0312(9) 0.0306(5) Uiso 1.000000 GR
H3a H 0.20694(17) 0.7111(10) 0.1071(4) 0.0342(5) Uiso 1.000000 GR
H3b H 0.1381(6) 0.6086(2) 0.1715(9) 0.0342(5) Uiso 1.000000 GR
H3c H 0.1277(6) 0.7316(8) 0.2162(5) 0.0342(5) Uiso 1.000000 GR
H17a H 0.3700(6) -0.0048(8) 0.2525(4) 0.0327(5) Uiso 1.000000 GR
H17b H 0.2245(5) 0.0113(7) 0.2607(4) 0.0327(5) Uiso 1.000000 GR
H17c H 0.3020(11) -0.09464(18) 0.20541(15) 0.0327(5) Uiso 1.000000 GR
H13a H 0.2559(7) 0.4713(3) 0.0410(8) 0.0375(5) Uiso 1.000000 GR
H13b H 0.4006(5) 0.44050(17) 0.0216(9) 0.0375(5) Uiso 1.000000 GR
H13c H 0.3199(11) 0.4814(3) -0.0773(2) 0.0375(5) Uiso 1.000000 GR
H1a H 0.1962(11) 0.7907(3) 0.37566(17) 0.0351(5) Uiso 1.000000 GR
H1b H 0.1203(6) 0.7677(5) 0.4881(8) 0.0351(5) Uiso 1.000000 GR
H1c H 0.2643(6) 0.7271(2) 0.4773(9) 0.0351(5) Uiso 1.000000 GR
H14a H 0.49051(17) 0.2581(10) -0.0713(6) 0.0382(5) Uiso 1.000000 GR
H14b H 0.4017(7) 0.1716(4) -0.0957(7) 0.0382(5) Uiso 1.000000 GR
H14c H 0.4002(7) 0.2988(7) -0.1635(2) 0.0382(5) Uiso 1.000000 GR
H23a H 0.1569(11) 0.2257(3) 0.7405(5) 0.0496(6) Uiso 1.000000 GR
H23b H 0.0984(6) 0.1246(12) 0.70045(18) 0.0496(6) Uiso 1.000000 GR
H23c H 0.2254(5) 0.0935(9) 0.7533(4) 0.0496(6) Uiso 1.000000 GR
H24a H 0.4616(5) 0.2398(12) 0.5271(2) 0.0431(6) Uiso 1.000000 GR
H24b H 0.39506(17) 0.3045(6) 0.6241(10) 0.0431(6) Uiso 1.000000 GR
H24c H 0.4545(6) 0.1696(6) 0.6444(9) 0.0431(6) Uiso 1.000000 GR
H22a H 0.2242(2) 0.0082(7) 0.5044(12) 0.0614(8) Uiso 1.000000 GR
H22b H 0.3460(12) 0.0503(3) 0.4443(6) 0.0614(8) Uiso 1.000000 GR
H22c H 0.3482(12) -0.0193(5) 0.5619(6) 0.0614(8) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 N1 1.9588(12) . ?
Co01 N3 2.2455(12) . ?
Co01 N2 2.0681(11) . ?
Co01 C21 2.0503(15) . ?
P1 N2 1.6137(12) . ?
P1 C12 1.8409(15) . ?
P1 C15 1.8414(15) . ?
P1 C11 1.7584(14) . ?
Si1 N2 1.7302(12) . ?
Si1 C19 1.8765(16) . ?
Si1 C20 1.8809(16) . ?
Si1 C18 1.8759(16) . ?
Si2 C21 1.8403(16) . ?
Si2 C23 1.8863(19) . ?
Si2 C24 1.8800(17) . ?
Si2 C22 1.868(2) . ?
N1 C7 1.3328(18) . ?
N1 C6 1.4551(17) . ?
N3 C5 1.4876(18) . ?
N3 C2 1.4887(19) . ?
N3 C4 1.4886(19) . ?
C5 C6 1.524(2) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C7 C8 1.5216(19) . ?
C7 C11 1.3842(19) . ?
C2 C1 1.529(2) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C8 C9 1.528(2) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C4 C3 1.514(2) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C12 C13 1.534(2) . ?
C12 C14 1.533(2) . ?
C12 H12 0.9800 . ?
C15 C16 1.535(2) . ?
C15 C17 1.529(2) . ?
C15 H15 0.9800 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C11 C10 1.522(2) . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C9 C10 1.539(2) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?

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
N3 Co01 N1 79.67(5) . . ?
N2 Co01 N1 100.30(5) . . ?
N2 Co01 N3 130.32(5) . . ?
C21 Co01 N1 127.01(5) . . ?
C21 Co01 N3 104.76(5) . . ?
C21 Co01 N2 113.27(5) . . ?
C12 P1 N2 109.46(7) . . ?
C15 P1 N2 116.22(7) . . ?
C15 P1 C12 104.85(7) . . ?
C11 P1 N2 114.49(6) . . ?
C11 P1 C12 108.01(7) . . ?
C11 P1 C15 103.07(7) . . ?
C19 Si1 N2 114.48(7) . . ?
C20 Si1 N2 109.99(6) . . ?
C20 Si1 C19 103.78(7) . . ?
C18 Si1 N2 111.87(6) . . ?
C18 Si1 C19 108.89(7) . . ?
C18 Si1 C20 107.30(8) . . ?
C23 Si2 C21 112.18(8) . . ?
C24 Si2 C21 111.83(8) . . ?
C24 Si2 C23 106.26(9) . . ?
C22 Si2 C21 111.42(8) . . ?
C22 Si2 C23 107.89(10) . . ?
C22 Si2 C24 106.96(10) . . ?
C7 N1 Co01 125.12(9) . . ?
C6 N1 Co01 115.22(9) . . ?
C6 N1 C7 119.41(11) . . ?
C5 N3 Co01 94.10(8) . . ?
C2 N3 Co01 115.47(9) . . ?
C2 N3 C5 109.67(11) . . ?
C4 N3 Co01 114.57(9) . . ?
C4 N3 C5 109.28(11) . . ?
C4 N3 C2 112.11(11) . . ?
P1 N2 Co01 118.74(6) . . ?
Si1 N2 Co01 111.11(6) . . ?
Si1 N2 P1 130.02(7) . . ?
C6 C5 N3 111.82(11) . . ?
H5a C5 N3 109.25(7) . . ?
H5a C5 C6 109.25(7) . . ?
H5b C5 N3 109.25(8) . . ?
H5b C5 C6 109.25(8) . . ?
H5b C5 H5a 107.9 . . ?
C8 C7 N1 123.36(12) . . ?
C11 C7 N1 126.67(13) . . ?
C11 C7 C8 109.89(12) . . ?
C1 C2 N3 116.47(12) . . ?
H2a C2 N3 108.17(7) . . ?
H2a C2 C1 108.17(9) . . ?
H2b C2 N3 108.17(8) . . ?
H2b C2 C1 108.17(9) . . ?
H2b C2 H2a 107.3 . . ?
C9 C8 C7 103.84(11) . . ?
H8a C8 C7 110.99(8) . . ?
H8a C8 C9 110.99(9) . . ?
H8b C8 C7 110.99(8) . . ?
H8b C8 C9 110.99(9) . . ?
H8b C8 H8a 109.0 . . ?
C3 C4 N3 114.15(13) . . ?
H4a C4 N3 108.72(7) . . ?
H4a C4 C3 108.72(9) . . ?
H4b C4 N3 108.72(7) . . ?
H4b C4 C3 108.72(9) . . ?
H4b C4 H4a 107.6 . . ?
H19a C19 Si1 109.5 . . ?
H19b C19 Si1 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 Si1 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 Si1 109.5 . . ?
H20b C20 Si1 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 Si1 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C5 C6 N1 107.99(11) . . ?
H6a C6 N1 110.11(8) . . ?
H6a C6 C5 110.11(8) . . ?
H6b C6 N1 110.11(8) . . ?
H6b C6 C5 110.11(8) . . ?
H6b C6 H6a 108.4 . . ?
C13 C12 P1 109.45(11) . . ?
C14 C12 P1 114.13(11) . . ?
C14 C12 C13 109.77(13) . . ?
H12 C12 P1 107.76(5) . . ?
H12 C12 C13 107.76(9) . . ?
H12 C12 C14 107.76(9) . . ?
C16 C15 P1 116.52(11) . . ?
C17 C15 P1 110.06(10) . . ?
C17 C15 C16 111.19(13) . . ?
H15 C15 P1 106.11(5) . . ?
H15 C15 C16 106.11(8) . . ?
H15 C15 C17 106.11(9) . . ?
Si2 C21 Co01 119.40(8) . . ?
H21a C21 Co01 107.47(4) . . ?
H21a C21 Si2 107.47(5) . . ?
H21b C21 Co01 107.47(4) . . ?
H21b C21 Si2 107.47(5) . . ?
H21b C21 H21a 107.0 . . ?
C7 C11 P1 126.58(11) . . ?
C10 C11 P1 123.51(10) . . ?
C10 C11 C7 109.84(12) . . ?
H18a C18 Si1 109.5 . . ?
H18b C18 Si1 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Si1 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C10 C9 C8 104.39(13) . . ?
H9a C9 C8 110.88(9) . . ?
H9a C9 C10 110.88(10) . . ?
H9b C9 C8 110.88(8) . . ?
H9b C9 C10 110.88(9) . . ?
H9b C9 H9a 108.9 . . ?
C9 C10 C11 102.48(12) . . ?
H10a C10 C11 111.27(9) . . ?
H10a C10 C9 111.27(10) . . ?
H10b C10 C11 111.27(8) . . ?
H10b C10 C9 111.27(9) . . ?
H10b C10 H10a 109.2 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H3a C3 C4 109.5 . . ?
H3b C3 C4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H23a C23 Si2 109.5 . . ?
H23b C23 Si2 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 Si2 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 Si2 109.5 . . ?
H24b C24 Si2 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 Si2 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H22a C22 Si2 109.5 . . ?
H22b C22 Si2 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 Si2 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?

_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_mf1308
_database_code_depnum_ccdc_archive 'CCDC 1502796'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H62 Co N3 P Si'
_chemical_formula_sum            'C33 H62 Co N3 P Si'
_chemical_formula_weight         618.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Co Co 0.3494 0.9721 '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                   9.9978(5)
_cell_length_b                   20.9247(11)
_cell_length_c                   16.7898(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.751(2)
_cell_angle_gamma                90
_cell_volume                     3504.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.7580.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5907
_reflns_number_total             7191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.067
_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)+(0.0732P)²+1.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C30(H30A,H30B), C5(H5A,H5B), C8(H8A,H8B), C6(H6A,H6B), C4(H4A,
 H4B), C10(H10A,H10B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C1(H1A,H1B,
 H1C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.64279(3) 0.35143(2) 0.67400(2) 0.01552(11) Uani 1 1 d . . . . .
P1 P 0.69514(5) 0.43686(3) 0.81638(3) 0.01598(14) Uani 1 1 d . . . . .
Si1 Si 0.75706(6) 0.41221(3) 0.50355(4) 0.01925(16) Uani 1 1 d . . . . .
N3 N 0.49685(18) 0.27138(9) 0.64793(11) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.71322(18) 0.36208(9) 0.79275(11) 0.0159(4) Uani 1 1 d . . . . .
N1 N 0.47952(18) 0.40460(9) 0.67851(12) 0.0193(4) Uani 1 1 d . . . . .
C18 C 0.7192(2) 0.30562(11) 0.84060(13) 0.0155(4) Uani 1 1 d . . . . .
C23 C 0.6287(2) 0.29054(11) 0.89892(13) 0.0180(5) Uani 1 1 d . . . . .
C11 C 0.5289(2) 0.46459(11) 0.80108(14) 0.0186(5) Uani 1 1 d . . . . .
C22 C 0.6377(2) 0.23045(12) 0.93628(14) 0.0220(5) Uani 1 1 d . . . . .
H22 H 0.5782 0.2206 0.9748 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4455(2) 0.44246(11) 0.73807(14) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.8186(2) 0.25969(11) 0.82309(13) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.7522(2) 0.45596(11) 0.92057(14) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.6779 0.4449 0.9533 0.024 Uiso 1 1 calc R . . . .
C15 C 0.7944(2) 0.48101(11) 0.74646(14) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.7669 0.4631 0.6940 0.024 Uiso 1 1 calc R . . . .
C20 C 0.8220(2) 0.20085(11) 0.86152(14) 0.0219(5) Uani 1 1 d . . . . .
H20 H 0.8865 0.1710 0.8493 0.026 Uiso 1 1 calc R . . . .
C27 C 0.9256(2) 0.27476(12) 0.76566(14) 0.0207(5) Uani 1 1 d . . . . .
H27 H 0.8917 0.3092 0.7303 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5071(2) 0.24599(12) 0.56527(14) 0.0213(5) Uani 1 1 d . . . . .
H2A H 0.5112 0.2818 0.5288 0.026 Uiso 1 1 calc R . . . .
H2B H 0.4262 0.2221 0.5502 0.026 Uiso 1 1 calc R . . . .
C30 C 0.7851(2) 0.35915(11) 0.59136(14) 0.0194(5) Uani 1 1 d . . . . .
H30A H 0.8678 0.3728 0.6198 0.023 Uiso 1 1 calc R . . . .
H30B H 0.8007 0.3165 0.5714 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5176(2) 0.33440(12) 0.92328(14) 0.0208(5) Uani 1 1 d . . . . .
H24 H 0.5288 0.3756 0.8967 0.025 Uiso 1 1 calc R . . . .
C21 C 0.7316(2) 0.18559(12) 0.91768(14) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.7343 0.1458 0.9424 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3642(2) 0.30440(11) 0.65065(14) 0.0210(5) Uani 1 1 d . . . . .
H5A H 0.3340 0.3019 0.7043 0.025 Uiso 1 1 calc R . . . .
H5B H 0.2985 0.2830 0.6149 0.025 Uiso 1 1 calc R . . . .
C14 C 0.8727(2) 0.41608(12) 0.95277(15) 0.0251(5) Uani 1 1 d . . . . .
H14A H 0.8525 0.3715 0.9461 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.8914 0.4252 1.0084 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.9496 0.4266 0.9239 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.3043(2) 0.46909(12) 0.74629(15) 0.0236(5) Uani 1 1 d . . . . .
H8A H 0.2804 0.4992 0.7038 0.028 Uiso 1 1 calc R . . . .
H8B H 0.2386 0.4349 0.7445 0.028 Uiso 1 1 calc R . . . .
C33 C 0.9125(3) 0.42170(14) 0.44677(17) 0.0322(6) Uani 1 1 d . . . . .
H33A H 0.9862 0.4343 0.4829 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.8973 0.4538 0.4063 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.9331 0.3818 0.4222 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.7808(3) 0.52718(12) 0.93493(16) 0.0278(6) Uani 1 1 d . . . . .
H13A H 0.8635 0.5384 0.9126 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.7875 0.5356 0.9913 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.7091 0.5521 0.9100 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.3751(2) 0.37411(12) 0.62628(15) 0.0220(5) Uani 1 1 d . . . . .
H6A H 0.3979 0.3770 0.5711 0.026 Uiso 1 1 calc R . . . .
H6B H 0.2900 0.3955 0.6312 0.026 Uiso 1 1 calc R . . . .
C1 C 0.6271(3) 0.20318(12) 0.55501(16) 0.0277(6) Uani 1 1 d . . . . .
H1A H 0.6332 0.1938 0.4994 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.6167 0.1641 0.5840 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.7073 0.2246 0.5752 0.042 Uiso 1 1 calc GR . . . .
C29 C 1.0530(2) 0.29900(13) 0.81188(15) 0.0266(5) Uani 1 1 d . . . . .
H29A H 1.0311 0.3346 0.8447 0.040 Uiso 1 1 calc GR . . . .
H29B H 1.1168 0.3123 0.7749 0.040 Uiso 1 1 calc GR . . . .
H29C H 1.0909 0.2653 0.8450 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.3785(2) 0.30893(14) 0.89667(16) 0.0308(6) Uani 1 1 d . . . . .
H25A H 0.3698 0.3063 0.8395 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.3113 0.3373 0.9148 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.3669 0.2672 0.9191 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.5090(2) 0.21910(11) 0.70883(14) 0.0218(5) Uani 1 1 d . . . . .
H4A H 0.5044 0.2382 0.7612 0.026 Uiso 1 1 calc R . . . .
H4B H 0.5971 0.1999 0.7069 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7611(3) 0.55229(12) 0.73905(16) 0.0283(6) Uani 1 1 d . . . . .
H16A H 0.6656 0.5579 0.7352 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.7979 0.5692 0.6921 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.7990 0.5745 0.7852 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.9457(2) 0.46915(13) 0.75632(16) 0.0275(6) Uani 1 1 d . . . . .
H17A H 0.9818 0.4897 0.8041 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.9876 0.4863 0.7111 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.9624 0.4240 0.7599 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.5262(3) 0.34660(13) 1.01353(16) 0.0316(6) Uani 1 1 d . . . . .
H26A H 0.5070 0.3077 1.0410 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.4621 0.3787 1.0258 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.6148 0.3610 1.0303 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.4045(3) 0.16588(13) 0.70021(17) 0.0307(6) Uani 1 1 d . . . . .
H3A H 0.4126 0.1441 0.6505 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.3164 0.1840 0.7013 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.4188 0.1362 0.7435 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.7036(3) 0.49434(12) 0.53298(16) 0.0306(6) Uani 1 1 d . . . . .
H31A H 0.6293 0.4911 0.5661 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.6773 0.5185 0.4859 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.7770 0.5154 0.5619 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.4563(2) 0.50954(12) 0.85449(15) 0.0267(6) Uani 1 1 d . . . . .
H10A H 0.4706 0.4974 0.9101 0.032 Uiso 1 1 calc R . . . .
H10B H 0.4856 0.5533 0.8481 0.032 Uiso 1 1 calc R . . . .
C32 C 0.6237(3) 0.38130(14) 0.42956(16) 0.0332(6) Uani 1 1 d . . . . .
H32A H 0.6445 0.3382 0.4152 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.6197 0.4077 0.3827 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.5386 0.3822 0.4529 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.9616(3) 0.21822(14) 0.71330(16) 0.0328(6) Uani 1 1 d . . . . .
H28A H 1.0065 0.1861 0.7459 0.049 Uiso 1 1 calc GR . . . .
H28B H 1.0195 0.2325 0.6735 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.8812 0.2006 0.6877 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.3106(3) 0.5015(2) 0.8254(2) 0.0697(13) Uani 1 1 d . . . . .
H9A H 0.2641 0.4762 0.8633 0.084 Uiso 1 1 calc R . . . .
H9B H 0.2674 0.5430 0.8206 0.084 Uiso 1 1 calc R . . . .


_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 N3 2.2456(19) . ?
Co1 N2 2.0825(19) . ?
Co1 N1 1.9810(19) . ?
Co1 C30 2.058(2) . ?
P1 N2 1.6271(19) . ?
P1 C11 1.763(2) . ?
P1 C12 1.848(2) . ?
P1 C15 1.835(2) . ?
Si1 C30 1.852(2) . ?
Si1 C33 1.886(3) . ?
Si1 C31 1.876(3) . ?
Si1 C32 1.877(3) . ?
N3 C2 1.496(3) . ?
N3 C5 1.498(3) . ?
N3 C4 1.497(3) . ?
N2 C18 1.428(3) . ?
N1 C7 1.337(3) . ?
N1 C6 1.465(3) . ?
C18 C23 1.412(3) . ?
C18 C19 1.427(3) . ?
C23 C22 1.405(3) . ?
C23 C24 1.517(3) . ?
C11 C7 1.384(3) . ?
C11 C10 1.517(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.378(3) . ?
C7 C8 1.533(3) . ?
C19 C20 1.389(3) . ?
C19 C27 1.519(3) . ?
C12 H12 0.9800 . ?
C12 C14 1.534(3) . ?
C12 C13 1.533(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.531(3) . ?
C15 C17 1.531(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C27 H27 0.9800 . ?
C27 C29 1.534(3) . ?
C27 C28 1.531(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.516(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.529(3) . ?
C24 C26 1.533(3) . ?
C21 H21 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.489(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.528(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.515(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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
N2 Co1 N3 116.18(7) . . ?
N1 Co1 N3 84.25(7) . . ?
N1 Co1 N2 97.53(7) . . ?
N1 Co1 C30 126.12(9) . . ?
C30 Co1 N3 113.34(8) . . ?
C30 Co1 N2 115.58(8) . . ?
N2 P1 C11 113.56(10) . . ?
N2 P1 C12 113.98(10) . . ?
N2 P1 C15 104.76(10) . . ?
C11 P1 C12 107.25(11) . . ?
C11 P1 C15 106.55(11) . . ?
C15 P1 C12 110.50(11) . . ?
C30 Si1 C33 112.25(11) . . ?
C30 Si1 C31 111.74(11) . . ?
C30 Si1 C32 112.60(12) . . ?
C31 Si1 C33 107.15(13) . . ?
C31 Si1 C32 106.73(13) . . ?
C32 Si1 C33 105.96(13) . . ?
C2 N3 Co1 111.26(13) . . ?
C2 N3 C5 107.85(17) . . ?
C2 N3 C4 111.52(18) . . ?
C5 N3 Co1 102.42(13) . . ?
C4 N3 Co1 112.90(13) . . ?
C4 N3 C5 110.42(17) . . ?
P1 N2 Co1 107.48(9) . . ?
C18 N2 Co1 116.69(14) . . ?
C18 N2 P1 131.28(15) . . ?
C7 N1 Co1 127.73(15) . . ?
C7 N1 C6 119.96(19) . . ?
C6 N1 Co1 106.81(14) . . ?
C23 C18 N2 124.8(2) . . ?
C23 C18 C19 118.6(2) . . ?
C19 C18 N2 116.44(19) . . ?
C18 C23 C24 124.4(2) . . ?
C22 C23 C18 119.0(2) . . ?
C22 C23 C24 116.6(2) . . ?
C7 C11 P1 121.12(17) . . ?
C7 C11 C10 111.8(2) . . ?
C10 C11 P1 126.95(17) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 C23 122.2(2) . . ?
C21 C22 H22 118.9 . . ?
N1 C7 C11 126.9(2) . . ?
N1 C7 C8 124.3(2) . . ?
C11 C7 C8 108.8(2) . . ?
C18 C19 C27 121.3(2) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 C27 118.8(2) . . ?
P1 C12 H12 106.3 . . ?
C14 C12 P1 113.74(16) . . ?
C14 C12 H12 106.3 . . ?
C13 C12 P1 113.70(17) . . ?
C13 C12 H12 106.3 . . ?
C13 C12 C14 109.84(19) . . ?
P1 C15 H15 104.6 . . ?
C16 C15 P1 114.75(17) . . ?
C16 C15 H15 104.6 . . ?
C17 C15 P1 114.88(17) . . ?
C17 C15 H15 104.6 . . ?
C17 C15 C16 112.0(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C27 H27 107.8 . . ?
C19 C27 C29 110.08(19) . . ?
C19 C27 C28 113.9(2) . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 109.14(19) . . ?
N3 C2 H2A 108.6 . . ?
N3 C2 H2B 108.6 . . ?
N3 C2 C1 114.72(19) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
Co1 C30 H30A 107.2 . . ?
Co1 C30 H30B 107.2 . . ?
Si1 C30 Co1 120.56(12) . . ?
Si1 C30 H30A 107.2 . . ?
Si1 C30 H30B 107.2 . . ?
H30A C30 H30B 106.8 . . ?
C23 C24 H24 107.6 . . ?
C23 C24 C25 112.2(2) . . ?
C23 C24 C26 111.9(2) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 109.7(2) . . ?
C26 C24 H24 107.6 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 C6 110.80(18) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 C7 105.1(2) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C6 C5 108.51(18) . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C4 H4A 108.2 . . ?
N3 C4 H4B 108.2 . . ?
N3 C4 C3 116.32(19) . . ?
H4A C4 H4B 107.4 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C9 C10 C11 103.2(2) . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C9 C10 108.8(2) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?

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
Co1 N3 C2 C1 76.5(2) . . . . ?
Co1 N3 C5 C6 29.3(2) . . . . ?
Co1 N3 C4 C3 174.22(17) . . . . ?
Co1 N2 C18 C23 -105.2(2) . . . . ?
Co1 N2 C18 C19 70.1(2) . . . . ?
Co1 N1 C7 C11 16.4(4) . . . . ?
Co1 N1 C7 C8 -164.34(17) . . . . ?
Co1 N1 C6 C5 53.0(2) . . . . ?
P1 N2 C18 C23 47.5(3) . . . . ?
P1 N2 C18 C19 -137.23(19) . . . . ?
P1 C11 C7 N1 -7.2(4) . . . . ?
P1 C11 C7 C8 173.42(17) . . . . ?
P1 C11 C10 C9 -164.7(3) . . . . ?
N3 C5 C6 N1 -56.4(2) . . . . ?
N2 P1 C11 C7 -34.9(2) . . . . ?
N2 P1 C11 C10 140.5(2) . . . . ?
N2 P1 C12 C14 33.4(2) . . . . ?
N2 P1 C12 C13 160.16(16) . . . . ?
N2 P1 C15 C16 162.40(17) . . . . ?
N2 P1 C15 C17 -65.7(2) . . . . ?
N2 C18 C23 C22 173.7(2) . . . . ?
N2 C18 C23 C24 -4.5(3) . . . . ?
N2 C18 C19 C20 -173.58(19) . . . . ?
N2 C18 C19 C27 9.2(3) . . . . ?
N1 C7 C8 C9 173.4(3) . . . . ?
C18 C23 C22 C21 -0.2(3) . . . . ?
C18 C23 C24 C25 111.0(3) . . . . ?
C18 C23 C24 C26 -125.1(2) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C18 C19 C27 C29 94.4(2) . . . . ?
C18 C19 C27 C28 -142.7(2) . . . . ?
C23 C18 C19 C20 2.0(3) . . . . ?
C23 C18 C19 C27 -175.31(19) . . . . ?
C23 C22 C21 C20 1.4(3) . . . . ?
C11 P1 N2 Co1 56.64(13) . . . . ?
C11 P1 N2 C18 -97.9(2) . . . . ?
C11 P1 C12 C14 160.04(17) . . . . ?
C11 P1 C12 C13 -73.24(19) . . . . ?
C11 P1 C15 C16 41.8(2) . . . . ?
C11 P1 C15 C17 173.70(18) . . . . ?
C11 C7 C8 C9 -7.1(3) . . . . ?
C11 C10 C9 C8 -15.3(4) . . . . ?
C22 C23 C24 C25 -67.2(3) . . . . ?
C22 C23 C24 C26 56.6(3) . . . . ?
C7 N1 C6 C5 -102.8(2) . . . . ?
C7 C11 C10 C9 11.0(3) . . . . ?
C7 C8 C9 C10 14.1(4) . . . . ?
C19 C18 C23 C22 -1.4(3) . . . . ?
C19 C18 C23 C24 -179.6(2) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C12 P1 N2 Co1 179.88(9) . . . . ?
C12 P1 N2 C18 25.3(2) . . . . ?
C12 P1 C11 C7 -161.73(19) . . . . ?
C12 P1 C11 C10 13.6(2) . . . . ?
C12 P1 C15 C16 -74.42(19) . . . . ?
C12 P1 C15 C17 57.5(2) . . . . ?
C15 P1 N2 Co1 -59.22(11) . . . . ?
C15 P1 N2 C18 146.21(19) . . . . ?
C15 P1 C11 C7 79.9(2) . . . . ?
C15 P1 C11 C10 -104.7(2) . . . . ?
C15 P1 C12 C14 -84.21(19) . . . . ?
C15 P1 C12 C13 42.5(2) . . . . ?
C20 C19 C27 C29 -82.9(3) . . . . ?
C20 C19 C27 C28 40.0(3) . . . . ?
C27 C19 C20 C21 176.5(2) . . . . ?
C2 N3 C5 C6 -88.2(2) . . . . ?
C2 N3 C4 C3 -59.7(3) . . . . ?
C24 C23 C22 C21 178.1(2) . . . . ?
C5 N3 C2 C1 -171.9(2) . . . . ?
C5 N3 C4 C3 60.2(3) . . . . ?
C33 Si1 C30 Co1 170.28(13) . . . . ?
C6 N1 C7 C11 166.6(2) . . . . ?
C6 N1 C7 C8 -14.1(3) . . . . ?
C4 N3 C2 C1 -50.5(3) . . . . ?
C4 N3 C5 C6 149.75(19) . . . . ?
C31 Si1 C30 Co1 49.87(17) . . . . ?
C10 C11 C7 N1 176.8(2) . . . . ?
C10 C11 C7 C8 -2.6(3) . . . . ?
C32 Si1 C30 Co1 -70.24(17) . . . . ?

_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_mf1301
_database_code_depnum_ccdc_archive 'CCDC 1502795'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H51 Co N3 P'
_chemical_formula_sum            'C29 H51 Co N3 P'
_chemical_formula_weight         531.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   15.0712(4)
_cell_length_b                   9.4570(3)
_cell_length_c                   19.8154(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.7230(10)
_cell_angle_gamma                90
_cell_volume                     2810.18(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.9164.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16600
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5159
_reflns_number_total             6244
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.051
_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)+(0.0354P)²+0.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C16(H16), C12(H12), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C6(H6A,H6B), C4(H4A,
 H4B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C3(H3A,H3B,
 H3C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C), C1(H1A,H1B,H1C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.72799(2) 0.41577(3) 0.26053(2) 0.01126(7) Uani 1 1 d . . . . .
P1 P 0.79557(3) 0.56197(5) 0.44014(2) 0.01006(10) Uani 1 1 d . . . . .
N1 N 0.74373(9) 0.62373(16) 0.27494(7) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.73762(9) 0.47285(16) 0.15375(7) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.78650(9) 0.39836(15) 0.42431(7) 0.0112(3) Uani 1 1 d . . . . .
C20 C 0.77232(12) 0.19372(19) 0.26306(8) 0.0150(4) Uani 1 1 d . . . . .
H20 H 0.8103 0.1456 0.2368 0.018 Uiso 1 1 calc R . . . .
C21 C 0.68116(12) 0.19438(19) 0.24295(9) 0.0156(4) Uani 1 1 d . . . . .
H21 H 0.6583 0.1459 0.2042 0.019 Uiso 1 1 calc R . . . .
C11 C 0.72574(11) 0.68665(18) 0.39413(8) 0.0119(3) Uani 1 1 d . . . . .
C7 C 0.71768(11) 0.70791(19) 0.32492(8) 0.0128(4) Uani 1 1 d . . . . .
C18 C 0.75057(11) 0.33539(18) 0.36451(8) 0.0108(3) Uani 1 1 d . . . . .
C19 C 0.80853(11) 0.26442(18) 0.32241(8) 0.0117(3) Uani 1 1 d . . . . .
C22 C 0.62467(12) 0.26900(19) 0.28179(9) 0.0149(4) Uani 1 1 d . . . . .
H22 H 0.5642 0.2738 0.2672 0.018 Uiso 1 1 calc R . . . .
C10 C 0.67302(12) 0.79865(19) 0.42793(9) 0.0169(4) Uani 1 1 d . . . . .
H10A H 0.7037 0.8275 0.4711 0.020 Uiso 1 1 calc R . . . .
H10B H 0.6140 0.7646 0.4351 0.020 Uiso 1 1 calc R . . . .
C23 C 0.65700(11) 0.33763(19) 0.34291(8) 0.0125(3) Uani 1 1 d . . . . .
C24 C 0.90762(11) 0.25091(19) 0.34417(8) 0.0141(4) Uani 1 1 d . . . . .
H24 H 0.9234 0.3215 0.3796 0.017 Uiso 1 1 calc R . . . .
C5 C 0.79698(12) 0.5964(2) 0.16445(9) 0.0166(4) Uani 1 1 d . . . . .
H5A H 0.8017 0.6433 0.1214 0.020 Uiso 1 1 calc R . . . .
H5B H 0.8561 0.5651 0.1820 0.020 Uiso 1 1 calc R . . . .
C8 C 0.66794(12) 0.8458(2) 0.30892(9) 0.0168(4) Uani 1 1 d . . . . .
H8A H 0.6982 0.9027 0.2775 0.020 Uiso 1 1 calc R . . . .
H8B H 0.6075 0.8276 0.2892 0.020 Uiso 1 1 calc R . . . .
C16 C 0.77993(11) 0.5836(2) 0.53024(8) 0.0140(4) Uani 1 1 d . . . . .
H16 H 0.7845 0.6847 0.5410 0.017 Uiso 1 1 calc R . . . .
C12 C 0.91065(11) 0.6254(2) 0.43594(8) 0.0136(4) Uani 1 1 d . . . . .
H12 H 0.9508 0.5542 0.4582 0.016 Uiso 1 1 calc R . . . .
C14 C 0.93423(12) 0.6405(2) 0.36323(9) 0.0178(4) Uani 1 1 d . . . . .
H14A H 0.9183 0.5554 0.3385 0.027 Uiso 1 1 calc GR . . . .
H14B H 0.9971 0.6567 0.3635 0.027 Uiso 1 1 calc GR . . . .
H14C H 0.9021 0.7189 0.3419 0.027 Uiso 1 1 calc GR . . . .
C15 C 0.68842(12) 0.5328(2) 0.54661(9) 0.0192(4) Uani 1 1 d . . . . .
H15A H 0.6429 0.5872 0.5212 0.029 Uiso 1 1 calc GR . . . .
H15B H 0.6835 0.5443 0.5942 0.029 Uiso 1 1 calc GR . . . .
H15C H 0.6813 0.4347 0.5347 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.85276(12) 0.5064(2) 0.57557(8) 0.0185(4) Uani 1 1 d . . . . .
H17A H 0.8540 0.4087 0.5626 0.028 Uiso 1 1 calc GR . . . .
H17B H 0.8403 0.5132 0.6220 0.028 Uiso 1 1 calc GR . . . .
H17C H 0.9096 0.5489 0.5705 0.028 Uiso 1 1 calc GR . . . .
C9 C 0.66789(13) 0.9198(2) 0.37693(9) 0.0195(4) Uani 1 1 d . . . . .
H9A H 0.6138 0.9744 0.3790 0.023 Uiso 1 1 calc R . . . .
H9B H 0.7189 0.9822 0.3851 0.023 Uiso 1 1 calc R . . . .
C6 C 0.76206(12) 0.69995(19) 0.21382(9) 0.0171(4) Uani 1 1 d . . . . .
H6A H 0.8060 0.7733 0.2253 0.020 Uiso 1 1 calc R . . . .
H6B H 0.7079 0.7443 0.1933 0.020 Uiso 1 1 calc R . . . .
C3 C 0.79380(14) 0.4009(2) 0.04145(9) 0.0244(4) Uani 1 1 d . . . . .
H3A H 0.8171 0.3205 0.0195 0.037 Uiso 1 1 calc GR . . . .
H3B H 0.8352 0.4780 0.0413 0.037 Uiso 1 1 calc GR . . . .
H3C H 0.7379 0.4282 0.0176 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.77984(12) 0.3628(2) 0.11438(9) 0.0175(4) Uani 1 1 d . . . . .
H4A H 0.7433 0.2783 0.1137 0.021 Uiso 1 1 calc R . . . .
H4B H 0.8374 0.3395 0.1382 0.021 Uiso 1 1 calc R . . . .
C13 C 0.92979(13) 0.7655(2) 0.47328(10) 0.0222(4) Uani 1 1 d . . . . .
H13A H 0.8879 0.8357 0.4553 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.9892 0.7961 0.4672 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.9243 0.7527 0.5207 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.64961(12) 0.5191(2) 0.12036(9) 0.0192(4) Uani 1 1 d . . . . .
H2A H 0.6593 0.5709 0.0795 0.023 Uiso 1 1 calc R . . . .
H2B H 0.6229 0.5838 0.1505 0.023 Uiso 1 1 calc R . . . .
C27 C 0.59052(11) 0.40480(19) 0.38573(9) 0.0147(4) Uani 1 1 d . . . . .
H27 H 0.6240 0.4662 0.4190 0.018 Uiso 1 1 calc R . . . .
C29 C 0.52053(12) 0.4960(2) 0.34541(10) 0.0227(4) Uani 1 1 d . . . . .
H29A H 0.5496 0.5631 0.3186 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.4861 0.5455 0.3761 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.4819 0.4369 0.3161 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.96607(12) 0.2765(2) 0.28683(9) 0.0225(4) Uani 1 1 d . . . . .
H26A H 0.9569 0.2019 0.2540 0.034 Uiso 1 1 calc GR . . . .
H26B H 1.0276 0.2782 0.3049 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.9505 0.3655 0.2655 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.92607(13) 0.1041(2) 0.37520(10) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.8919 0.0919 0.4132 0.032 Uiso 1 1 calc GR . . . .
H25B H 0.9884 0.0955 0.3901 0.032 Uiso 1 1 calc GR . . . .
H25C H 0.9094 0.0330 0.3418 0.032 Uiso 1 1 calc GR . . . .
C1 C 0.58440(13) 0.4007(2) 0.10171(10) 0.0250(5) Uani 1 1 d . . . . .
H1A H 0.6093 0.3372 0.0708 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.5297 0.4394 0.0805 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.5728 0.3502 0.1419 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.54699(13) 0.2893(2) 0.42489(10) 0.0251(5) Uani 1 1 d . . . . .
H28A H 0.5097 0.2318 0.3938 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.5115 0.3319 0.4570 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.5924 0.2315 0.4484 0.038 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
Co1 N1 1.9981(15) . ?
Co1 N3 2.2024(14) . ?
Co1 C20 2.2026(18) . ?
Co1 C21 2.2257(18) . ?
Co1 C18 2.1908(16) . ?
Co1 C19 2.1745(17) . ?
Co1 C22 2.1586(17) . ?
Co1 C23 2.1689(16) . ?
P1 N2 1.5820(15) . ?
P1 C11 1.7714(17) . ?
P1 C16 1.8354(17) . ?
P1 C12 1.8447(17) . ?
N1 C7 1.359(2) . ?
N1 C6 1.459(2) . ?
N3 C5 1.474(2) . ?
N3 C4 1.482(2) . ?
N3 C2 1.488(2) . ?
N2 C18 1.387(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(2) . ?
C20 C19 1.414(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(2) . ?
C11 C7 1.379(2) . ?
C11 C10 1.519(2) . ?
C7 C8 1.522(2) . ?
C18 C19 1.434(2) . ?
C18 C23 1.433(2) . ?
C19 C24 1.518(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.417(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.525(3) . ?
C23 C27 1.516(2) . ?
C24 H24 0.9800 . ?
C24 C26 1.525(2) . ?
C24 C25 1.532(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(2) . ?
C16 H16 0.9800 . ?
C16 C15 1.526(2) . ?
C16 C17 1.532(2) . ?
C12 H12 0.9800 . ?
C12 C14 1.525(2) . ?
C12 C13 1.532(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.524(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.512(3) . ?
C27 H27 0.9800 . ?
C27 C29 1.526(2) . ?
C27 C28 1.526(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 N3 82.98(6) . . ?
N1 Co1 C20 154.65(6) . . ?
N1 Co1 C21 168.39(6) . . ?
N1 Co1 C18 101.65(6) . . ?
N1 Co1 C19 121.04(6) . . ?
N1 Co1 C22 133.05(6) . . ?
N1 Co1 C23 106.75(6) . . ?
N3 Co1 C20 101.93(6) . . ?
N3 Co1 C21 97.49(6) . . ?
C20 Co1 C21 36.63(6) . . ?
C18 Co1 N3 165.86(6) . . ?
C18 Co1 C20 68.25(6) . . ?
C18 Co1 C21 80.67(6) . . ?
C19 Co1 N3 128.06(6) . . ?
C19 Co1 C20 37.69(6) . . ?
C19 Co1 C21 67.64(6) . . ?
C19 Co1 C18 38.34(6) . . ?
C22 Co1 N3 117.58(6) . . ?
C22 Co1 C20 66.77(7) . . ?
C22 Co1 C21 37.06(7) . . ?
C22 Co1 C18 68.94(6) . . ?
C22 Co1 C19 80.77(7) . . ?
C22 Co1 C23 38.22(6) . . ?
C23 Co1 N3 153.03(6) . . ?
C23 Co1 C20 80.17(7) . . ?
C23 Co1 C21 67.96(6) . . ?
C23 Co1 C18 38.36(6) . . ?
C23 Co1 C19 68.95(6) . . ?
N2 P1 C11 120.92(8) . . ?
N2 P1 C16 106.55(8) . . ?
N2 P1 C12 111.84(8) . . ?
C11 P1 C16 107.41(8) . . ?
C11 P1 C12 105.87(8) . . ?
C16 P1 C12 102.73(8) . . ?
C7 N1 Co1 129.95(11) . . ?
C7 N1 C6 114.07(14) . . ?
C6 N1 Co1 113.40(11) . . ?
C5 N3 Co1 98.81(9) . . ?
C5 N3 C4 110.25(13) . . ?
C5 N3 C2 109.41(14) . . ?
C4 N3 Co1 113.98(11) . . ?
C4 N3 C2 112.52(13) . . ?
C2 N3 Co1 110.98(10) . . ?
C18 N2 P1 127.44(12) . . ?
Co1 C20 H20 131.0 . . ?
C21 C20 Co1 72.59(10) . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.61(16) . . ?
C19 C20 Co1 70.08(10) . . ?
C19 C20 H20 119.2 . . ?
Co1 C21 H21 132.8 . . ?
C20 C21 Co1 70.78(10) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 118.92(16) . . ?
C22 C21 Co1 68.86(10) . . ?
C22 C21 H21 120.5 . . ?
C7 C11 P1 126.70(13) . . ?
C7 C11 C10 109.79(15) . . ?
C10 C11 P1 123.17(12) . . ?
N1 C7 C11 129.49(16) . . ?
N1 C7 C8 121.50(14) . . ?
C11 C7 C8 108.95(14) . . ?
N2 C18 Co1 131.71(12) . . ?
N2 C18 C19 119.31(14) . . ?
N2 C18 C23 122.53(15) . . ?
C19 C18 Co1 70.22(9) . . ?
C23 C18 Co1 69.99(9) . . ?
C23 C18 C19 118.15(15) . . ?
C20 C19 Co1 72.23(10) . . ?
C20 C19 C18 119.89(15) . . ?
C20 C19 C24 118.93(15) . . ?
C18 C19 Co1 71.44(9) . . ?
C18 C19 C24 120.89(15) . . ?
C24 C19 Co1 133.92(12) . . ?
Co1 C22 H22 127.7 . . ?
C21 C22 Co1 74.08(10) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.78(16) . . ?
C23 C22 Co1 71.28(10) . . ?
C23 C22 H22 119.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C11 C10 C9 103.05(14) . . ?
H10A C10 H10B 109.1 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C18 C23 Co1 71.64(9) . . ?
C18 C23 C27 121.66(15) . . ?
C22 C23 Co1 70.50(10) . . ?
C22 C23 C18 119.54(15) . . ?
C22 C23 C27 118.71(15) . . ?
C27 C23 Co1 132.99(12) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C26 113.58(14) . . ?
C19 C24 C25 108.92(15) . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 110.34(15) . . ?
C25 C24 H24 107.9 . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 111.12(14) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 C7 104.71(14) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
P1 C16 H16 107.9 . . ?
C15 C16 P1 112.23(12) . . ?
C15 C16 H16 107.9 . . ?
C15 C16 C17 109.58(15) . . ?
C17 C16 P1 111.30(12) . . ?
C17 C16 H16 107.9 . . ?
P1 C12 H12 107.3 . . ?
C14 C12 P1 112.45(12) . . ?
C14 C12 H12 107.3 . . ?
C14 C12 C13 108.96(15) . . ?
C13 C12 P1 113.08(12) . . ?
C13 C12 H12 107.3 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 C10 103.72(15) . . ?
C8 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
N1 C6 C5 108.86(14) . . ?
N1 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N3 C4 C3 116.11(15) . . ?
N3 C4 H4A 108.3 . . ?
N3 C4 H4B 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C2 H2A 108.6 . . ?
N3 C2 H2B 108.6 . . ?
N3 C2 C1 114.84(16) . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C29 113.89(14) . . ?
C23 C27 C28 109.06(15) . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 111.18(15) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Co1 N1 C7 C11 45.8(3) . . . . ?
Co1 N1 C7 C8 -131.05(15) . . . . ?
Co1 N1 C6 C5 -20.60(17) . . . . ?
Co1 N3 C5 C6 -51.21(15) . . . . ?
Co1 N3 C4 C3 -176.06(13) . . . . ?
Co1 N3 C2 C1 -76.30(16) . . . . ?
Co1 C20 C21 C22 -51.02(15) . . . . ?
Co1 C20 C19 C18 55.28(14) . . . . ?
Co1 C20 C19 C24 -130.93(15) . . . . ?
Co1 C21 C22 C23 -55.30(15) . . . . ?
Co1 C18 C19 C20 -55.65(14) . . . . ?
Co1 C18 C19 C24 130.68(16) . . . . ?
Co1 C18 C23 C22 53.68(14) . . . . ?
Co1 C18 C23 C27 -129.75(16) . . . . ?
Co1 C19 C24 C26 -44.5(2) . . . . ?
Co1 C19 C24 C25 -167.93(13) . . . . ?
Co1 C22 C23 C18 -54.22(14) . . . . ?
Co1 C22 C23 C27 129.11(15) . . . . ?
Co1 C23 C27 C29 42.2(2) . . . . ?
Co1 C23 C27 C28 166.99(13) . . . . ?
P1 N2 C18 Co1 20.5(2) . . . . ?
P1 N2 C18 C19 109.40(17) . . . . ?
P1 N2 C18 C23 -70.9(2) . . . . ?
P1 C11 C7 N1 15.9(3) . . . . ?
P1 C11 C7 C8 -166.92(13) . . . . ?
P1 C11 C10 C9 149.99(13) . . . . ?
N1 C7 C8 C9 -169.11(16) . . . . ?
N3 C5 C6 N1 51.38(19) . . . . ?
N2 P1 C11 C7 -58.54(18) . . . . ?
N2 P1 C11 C10 128.75(14) . . . . ?
N2 P1 C16 C15 -60.58(15) . . . . ?
N2 P1 C16 C17 62.64(14) . . . . ?
N2 P1 C12 C14 75.56(15) . . . . ?
N2 P1 C12 C13 -160.50(12) . . . . ?
N2 C18 C19 Co1 -127.51(15) . . . . ?
N2 C18 C19 C20 176.84(15) . . . . ?
N2 C18 C19 C24 3.2(2) . . . . ?
N2 C18 C23 Co1 127.41(16) . . . . ?
N2 C18 C23 C22 -178.91(16) . . . . ?
N2 C18 C23 C27 -2.3(3) . . . . ?
C20 C21 C22 Co1 51.91(15) . . . . ?
C20 C21 C22 C23 -3.4(3) . . . . ?
C20 C19 C24 C26 48.2(2) . . . . ?
C20 C19 C24 C25 -75.17(19) . . . . ?
C21 C20 C19 Co1 -53.36(15) . . . . ?
C21 C20 C19 C18 1.9(3) . . . . ?
C21 C20 C19 C24 175.71(16) . . . . ?
C21 C22 C23 Co1 56.59(15) . . . . ?
C21 C22 C23 C18 2.4(3) . . . . ?
C21 C22 C23 C27 -174.29(16) . . . . ?
C11 P1 N2 C18 22.87(18) . . . . ?
C11 P1 C16 C15 70.34(15) . . . . ?
C11 P1 C16 C17 -166.45(13) . . . . ?
C11 P1 C12 C14 -58.02(15) . . . . ?
C11 P1 C12 C13 65.92(14) . . . . ?
C11 C7 C8 C9 13.43(19) . . . . ?
C11 C10 C9 C8 30.81(18) . . . . ?
C7 N1 C6 C5 175.75(14) . . . . ?
C7 C11 C10 C9 -23.81(19) . . . . ?
C7 C8 C9 C10 -27.46(18) . . . . ?
C18 C19 C24 C26 -138.04(17) . . . . ?
C18 C19 C24 C25 98.56(19) . . . . ?
C18 C23 C27 C29 136.13(17) . . . . ?
C18 C23 C27 C28 -99.05(19) . . . . ?
C19 C20 C21 Co1 52.24(15) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C19 C18 C23 Co1 -52.89(14) . . . . ?
C19 C18 C23 C22 0.8(2) . . . . ?
C19 C18 C23 C27 177.36(15) . . . . ?
C22 C23 C27 C29 -47.3(2) . . . . ?
C22 C23 C27 C28 77.5(2) . . . . ?
C10 C11 C7 N1 -170.59(16) . . . . ?
C10 C11 C7 C8 6.60(19) . . . . ?
C23 C18 C19 Co1 52.78(14) . . . . ?
C23 C18 C19 C20 -2.9(2) . . . . ?
C23 C18 C19 C24 -176.54(15) . . . . ?
C5 N3 C4 C3 -66.01(19) . . . . ?
C5 N3 C2 C1 175.70(14) . . . . ?
C16 P1 N2 C18 145.68(14) . . . . ?
C16 P1 C11 C7 179.07(15) . . . . ?
C16 P1 C11 C10 6.35(16) . . . . ?
C16 P1 C12 C14 -170.54(13) . . . . ?
C16 P1 C12 C13 -46.60(15) . . . . ?
C12 P1 N2 C18 -102.81(15) . . . . ?
C12 P1 C11 C7 69.85(17) . . . . ?
C12 P1 C11 C10 -102.86(15) . . . . ?
C12 P1 C16 C15 -178.28(13) . . . . ?
C12 P1 C16 C17 -55.07(14) . . . . ?
C6 N1 C7 C11 -153.87(18) . . . . ?
C6 N1 C7 C8 29.3(2) . . . . ?
C4 N3 C5 C6 -170.92(14) . . . . ?
C4 N3 C2 C1 52.78(19) . . . . ?
C2 N3 C5 C6 64.82(17) . . . . ?
C2 N3 C4 C3 56.4(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_mf1310
_database_code_depnum_ccdc_archive 'CCDC 1502794'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H52 N3 P'
_chemical_formula_sum            'C29 H52 N3 P'
_chemical_formula_weight         473.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.2330(10)
_cell_length_b                   17.5636(15)
_cell_length_c                   14.7023(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.445(2)
_cell_angle_gamma                90
_cell_volume                     2895.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9176.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.097
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                6718
_reflns_number_total             8522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.052
_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     308
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0405
_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)+(0.0427P)²+1.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1044
_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:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B), C5(H5A,H5B), C9(H9A,H9B), C4(H4A,H4B), C8(H8A,
 H8B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C22(H22), C21(H21)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1 P 0.26548(2) 0.34042(2) 0.63833(2) 0.00926(7) Uani 1 1 d . . . . .
N2 N 0.34529(9) 0.33061(6) 0.72833(6) 0.01243(19) Uani 1 1 d . . . . .
N1 N 0.53990(9) 0.36684(6) 0.60193(7) 0.0144(2) Uani 1 1 d . . . . .
H1 H 0.5259 0.3544 0.6568 0.017 Uiso 1 1 calc R . . . .
N3 N 0.66795(9) 0.44575(6) 0.74938(7) 0.0157(2) Uani 1 1 d . . . . .
C18 C 0.35238(10) 0.28092(7) 0.80223(7) 0.0114(2) Uani 1 1 d . . . . .
C11 C 0.34415(10) 0.32626(6) 0.53831(7) 0.0114(2) Uani 1 1 d . . . . .
C19 C 0.41083(10) 0.20945(7) 0.79834(8) 0.0130(2) Uani 1 1 d . . . . .
C12 C 0.21168(10) 0.43930(6) 0.63211(8) 0.0124(2) Uani 1 1 d . . . . .
H12 H 0.1575 0.4465 0.6812 0.015 Uiso 1 1 calc R . . . .
C7 C 0.46154(10) 0.34415(6) 0.53303(7) 0.0118(2) Uani 1 1 d . . . . .
C15 C 0.13196(10) 0.28100(7) 0.62281(8) 0.0132(2) Uani 1 1 d . . . . .
H15 H 0.0942 0.2926 0.5626 0.016 Uiso 1 1 calc R . . . .
C23 C 0.30819(10) 0.30533(7) 0.88612(8) 0.0129(2) Uani 1 1 d . . . . .
C20 C 0.42341(11) 0.16507(7) 0.87695(8) 0.0165(2) Uani 1 1 d . . . . .
H20 H 0.4622 0.1184 0.8746 0.020 Uiso 1 1 calc R . . . .
C24 C 0.25282(11) 0.38370(7) 0.89195(8) 0.0157(2) Uani 1 1 d . . . . .
H24 H 0.2111 0.3942 0.8328 0.019 Uiso 1 1 calc R . . . .
C22 C 0.32240(10) 0.25840(7) 0.96260(8) 0.0159(2) Uani 1 1 d . . . . .
H22 H 0.2929 0.2742 1.0173 0.019 Uiso 1 1 calc R . . . .
C21 C 0.37970(11) 0.18862(7) 0.95857(8) 0.0171(2) Uani 1 1 d . . . . .
H21 H 0.3887 0.1579 1.0101 0.021 Uiso 1 1 calc R . . . .
C6 C 0.64595(10) 0.41106(7) 0.58690(8) 0.0164(2) Uani 1 1 d . . . . .
H6A H 0.6237 0.4629 0.5705 0.020 Uiso 1 1 calc R . . . .
H6B H 0.6875 0.3891 0.5372 0.020 Uiso 1 1 calc R . . . .
C10 C 0.28994(11) 0.30215(7) 0.44550(8) 0.0153(2) Uani 1 1 d . . . . .
H10A H 0.2414 0.3425 0.4175 0.018 Uiso 1 1 calc R . . . .
H10B H 0.2415 0.2568 0.4502 0.018 Uiso 1 1 calc R . . . .
C5 C 0.72729(11) 0.41118(7) 0.67344(9) 0.0172(2) Uani 1 1 d . . . . .
H5A H 0.7498 0.3593 0.6891 0.021 Uiso 1 1 calc R . . . .
H5B H 0.7994 0.4394 0.6629 0.021 Uiso 1 1 calc R . . . .
C9 C 0.40028(11) 0.28637(7) 0.39129(8) 0.0174(2) Uani 1 1 d . . . . .
H9A H 0.4210 0.2328 0.3939 0.021 Uiso 1 1 calc R . . . .
H9B H 0.3855 0.3009 0.3280 0.021 Uiso 1 1 calc R . . . .
C13 C 0.31553(11) 0.49477(7) 0.64855(9) 0.0169(2) Uani 1 1 d . . . . .
H13A H 0.3578 0.4829 0.7055 0.025 Uiso 1 1 calc GR . . . .
H13B H 0.2854 0.5459 0.6505 0.025 Uiso 1 1 calc GR . . . .
H13C H 0.3686 0.4904 0.6000 0.025 Uiso 1 1 calc GR . . . .
C4 C 0.68078(12) 0.52874(7) 0.74767(9) 0.0204(3) Uani 1 1 d . . . . .
H4A H 0.6639 0.5466 0.6858 0.024 Uiso 1 1 calc R . . . .
H4B H 0.7629 0.5418 0.7653 0.024 Uiso 1 1 calc R . . . .
C27 C 0.46619(11) 0.18313(7) 0.71205(8) 0.0150(2) Uani 1 1 d . . . . .
H27 H 0.4302 0.2129 0.6611 0.018 Uiso 1 1 calc R . . . .
C14 C 0.14204(12) 0.45762(7) 0.54202(9) 0.0198(3) Uani 1 1 d . . . . .
H14A H 0.1934 0.4519 0.4926 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.1134 0.5091 0.5435 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.0757 0.4234 0.5335 0.030 Uiso 1 1 calc GR . . . .
C28 C 0.60043(11) 0.19991(7) 0.71871(9) 0.0186(2) Uani 1 1 d . . . . .
H28A H 0.6131 0.2530 0.7313 0.028 Uiso 1 1 calc GR . . . .
H28B H 0.6338 0.1871 0.6621 0.028 Uiso 1 1 calc GR . . . .
H28C H 0.6384 0.1701 0.7669 0.028 Uiso 1 1 calc GR . . . .
C17 C 0.16395(12) 0.19608(7) 0.62420(9) 0.0196(3) Uani 1 1 d . . . . .
H17A H 0.2269 0.1870 0.5841 0.029 Uiso 1 1 calc GR . . . .
H17B H 0.0951 0.1668 0.6043 0.029 Uiso 1 1 calc GR . . . .
H17C H 0.1899 0.1813 0.6850 0.029 Uiso 1 1 calc GR . . . .
C8 C 0.50067(11) 0.33476(7) 0.43688(8) 0.0155(2) Uani 1 1 d . . . . .
H8A H 0.5768 0.3087 0.4365 0.019 Uiso 1 1 calc R . . . .
H8B H 0.5068 0.3836 0.4068 0.019 Uiso 1 1 calc R . . . .
C26 C 0.16139(12) 0.39129(8) 0.96439(9) 0.0231(3) Uani 1 1 d . . . . .
H26A H 0.1033 0.3514 0.9566 0.035 Uiso 1 1 calc GR . . . .
H26B H 0.1224 0.4398 0.9582 0.035 Uiso 1 1 calc GR . . . .
H26C H 0.2011 0.3874 1.0239 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.04122(11) 0.29863(8) 0.69344(9) 0.0205(3) Uani 1 1 d . . . . .
H16A H 0.0761 0.2884 0.7534 0.031 Uiso 1 1 calc GR . . . .
H16B H -0.0281 0.2673 0.6822 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.0187 0.3513 0.6891 0.031 Uiso 1 1 calc GR . . . .
C25 C 0.35160(13) 0.44353(8) 0.90621(9) 0.0229(3) Uani 1 1 d . . . . .
H25A H 0.3940 0.4352 0.9640 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.3168 0.4935 0.9052 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.4058 0.4394 0.8584 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.70353(13) 0.41186(8) 0.83822(9) 0.0215(3) Uani 1 1 d . . . . .
H2A H 0.6902 0.3574 0.8341 0.026 Uiso 1 1 calc R . . . .
H2B H 0.6513 0.4317 0.8828 0.026 Uiso 1 1 calc R . . . .
C29 C 0.44456(13) 0.09853(8) 0.69043(10) 0.0229(3) Uani 1 1 d . . . . .
H29A H 0.4861 0.0679 0.7361 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.4733 0.0869 0.6318 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.3607 0.0879 0.6898 0.034 Uiso 1 1 calc GR . . . .
C3 C 0.59966(13) 0.56980(8) 0.81002(9) 0.0238(3) Uani 1 1 d . . . . .
H3A H 0.5181 0.5576 0.7928 0.036 Uiso 1 1 calc GR . . . .
H3B H 0.6114 0.6237 0.8050 0.036 Uiso 1 1 calc GR . . . .
H3C H 0.6181 0.5541 0.8718 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.83207(13) 0.42511(9) 0.87384(10) 0.0284(3) Uani 1 1 d . . . . .
H1A H 0.8853 0.4063 0.8303 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.8466 0.3987 0.9306 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.8453 0.4786 0.8830 0.043 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
P1 N2 1.5626(10) . ?
P1 C11 1.7780(11) . ?
P1 C12 1.8393(12) . ?
P1 C15 1.8302(12) . ?
N2 C18 1.3921(14) . ?
N1 H1 0.8600 . ?
N1 C7 1.3611(14) . ?
N1 C6 1.4501(15) . ?
N3 C5 1.4659(16) . ?
N3 C4 1.4652(16) . ?
N3 C2 1.4688(16) . ?
C18 C19 1.4194(16) . ?
C18 C23 1.4230(16) . ?
C11 C7 1.3623(16) . ?
C11 C10 1.5207(15) . ?
C19 C20 1.3941(16) . ?
C19 C27 1.5181(16) . ?
C12 H12 0.9800 . ?
C12 C13 1.5279(17) . ?
C12 C14 1.5315(16) . ?
C7 C8 1.5144(15) . ?
C15 H15 0.9800 . ?
C15 C17 1.5341(17) . ?
C15 C16 1.5297(17) . ?
C23 C24 1.5151(17) . ?
C23 C22 1.3955(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.3867(17) . ?
C24 H24 0.9800 . ?
C24 C26 1.5291(17) . ?
C24 C25 1.5334(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.3873(18) . ?
C21 H21 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.5212(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.5385(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.5337(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.5136(19) . ?
C27 H27 0.9800 . ?
C27 C28 1.5338(17) . ?
C27 C29 1.5356(17) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.524(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
N2 P1 C11 113.36(5) . . ?
N2 P1 C12 108.44(5) . . ?
N2 P1 C15 117.83(5) . . ?
C11 P1 C12 105.61(5) . . ?
C11 P1 C15 105.16(5) . . ?
C15 P1 C12 105.54(5) . . ?
C18 N2 P1 137.14(8) . . ?
C7 N1 H1 118.5 . . ?
C7 N1 C6 122.94(10) . . ?
C6 N1 H1 118.5 . . ?
C5 N3 C2 113.42(10) . . ?
C4 N3 C5 110.45(10) . . ?
C4 N3 C2 113.36(10) . . ?
N2 C18 C19 121.86(10) . . ?
N2 C18 C23 118.75(10) . . ?
C19 C18 C23 119.18(10) . . ?
C7 C11 P1 123.08(9) . . ?
C7 C11 C10 110.48(10) . . ?
C10 C11 P1 126.08(8) . . ?
C18 C19 C27 121.11(10) . . ?
C20 C19 C18 119.02(11) . . ?
C20 C19 C27 119.75(11) . . ?
P1 C12 H12 107.6 . . ?
C13 C12 P1 110.41(8) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 110.38(10) . . ?
C14 C12 P1 112.99(8) . . ?
C14 C12 H12 107.6 . . ?
N1 C7 C11 127.59(10) . . ?
N1 C7 C8 121.04(10) . . ?
C11 C7 C8 111.36(10) . . ?
P1 C15 H15 107.6 . . ?
C17 C15 P1 111.29(8) . . ?
C17 C15 H15 107.6 . . ?
C16 C15 P1 111.99(8) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 110.66(10) . . ?
C18 C23 C24 119.24(10) . . ?
C22 C23 C18 119.44(11) . . ?
C22 C23 C24 121.23(11) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.81(12) . . ?
C21 C20 H20 119.1 . . ?
C23 C24 H24 107.2 . . ?
C23 C24 C26 114.45(10) . . ?
C23 C24 C25 109.52(10) . . ?
C26 C24 H24 107.2 . . ?
C26 C24 C25 110.84(10) . . ?
C25 C24 H24 107.2 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.22(11) . . ?
C21 C22 H22 119.4 . . ?
C20 C21 C22 119.32(11) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
N1 C6 C5 109.32(10) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C11 C10 C9 102.90(9) . . ?
H10A C10 H10B 109.1 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
N3 C5 C6 111.09(10) . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C8 C9 C10 105.54(9) . . ?
C8 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
N3 C4 C3 113.59(11) . . ?
H4A C4 H4B 107.7 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C19 C27 H27 107.8 . . ?
C19 C27 C28 109.79(10) . . ?
C19 C27 C29 113.58(10) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 109.99(10) . . ?
C29 C27 H27 107.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C8 C9 102.78(9) . . ?
C7 C8 H8A 111.2 . . ?
C7 C8 H8B 111.2 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C2 H2A 108.2 . . ?
N3 C2 H2B 108.2 . . ?
N3 C2 C1 116.45(12) . . ?
H2A C2 H2B 107.3 . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N2 C18 C19 82.01(16) . . . . ?
P1 N2 C18 C23 -103.18(14) . . . . ?
P1 C11 C7 N1 7.65(18) . . . . ?
P1 C11 C7 C8 -173.27(8) . . . . ?
P1 C11 C10 C9 -170.98(9) . . . . ?
N2 P1 C11 C7 -32.22(12) . . . . ?
N2 P1 C11 C10 155.31(10) . . . . ?
N2 P1 C12 C13 50.32(9) . . . . ?
N2 P1 C12 C14 174.48(9) . . . . ?
N2 P1 C15 C17 -60.16(10) . . . . ?
N2 P1 C15 C16 64.30(10) . . . . ?
N2 C18 C19 C20 174.77(11) . . . . ?
N2 C18 C19 C27 -1.39(17) . . . . ?
N2 C18 C23 C24 1.19(16) . . . . ?
N2 C18 C23 C22 -175.40(10) . . . . ?
N1 C7 C8 C9 162.98(11) . . . . ?
N1 C6 C5 N3 -60.87(13) . . . . ?
C18 C19 C20 C21 0.44(18) . . . . ?
C18 C19 C27 C28 97.70(12) . . . . ?
C18 C19 C27 C29 -138.69(11) . . . . ?
C18 C23 C24 C26 153.62(11) . . . . ?
C18 C23 C24 C25 -81.22(13) . . . . ?
C18 C23 C22 C21 0.53(18) . . . . ?
C11 P1 N2 C18 -114.52(13) . . . . ?
C11 P1 C12 C13 -71.49(9) . . . . ?
C11 P1 C12 C14 52.67(10) . . . . ?
C11 P1 C15 C17 67.26(9) . . . . ?
C11 P1 C15 C16 -168.28(8) . . . . ?
C11 C7 C8 C9 -16.17(13) . . . . ?
C11 C10 C9 C8 -25.08(12) . . . . ?
C19 C18 C23 C24 176.14(10) . . . . ?
C19 C18 C23 C22 -0.45(16) . . . . ?
C19 C20 C21 C22 -0.38(18) . . . . ?
C12 P1 N2 C18 128.54(12) . . . . ?
C12 P1 C11 C7 86.36(10) . . . . ?
C12 P1 C11 C10 -86.11(11) . . . . ?
C12 P1 C15 C17 178.65(8) . . . . ?
C12 P1 C15 C16 -56.89(10) . . . . ?
C7 N1 C6 C5 -167.13(11) . . . . ?
C7 C11 C10 C9 15.75(13) . . . . ?
C15 P1 N2 C18 8.86(15) . . . . ?
C15 P1 C11 C7 -162.30(10) . . . . ?
C15 P1 C11 C10 25.22(11) . . . . ?
C15 P1 C12 C13 177.44(8) . . . . ?
C15 P1 C12 C14 -58.40(10) . . . . ?
C23 C18 C19 C20 -0.02(16) . . . . ?
C23 C18 C19 C27 -176.18(10) . . . . ?
C23 C22 C21 C20 -0.12(18) . . . . ?
C20 C19 C27 C28 -78.44(14) . . . . ?
C20 C19 C27 C29 45.17(15) . . . . ?
C24 C23 C22 C21 -175.99(11) . . . . ?
C22 C23 C24 C26 -29.85(16) . . . . ?
C22 C23 C24 C25 95.31(13) . . . . ?
C6 N1 C7 C11 -155.97(12) . . . . ?
C6 N1 C7 C8 25.03(17) . . . . ?
C10 C11 C7 N1 -178.84(11) . . . . ?
C10 C11 C7 C8 0.24(13) . . . . ?
C10 C9 C8 C7 25.15(12) . . . . ?
C5 N3 C4 C3 166.98(10) . . . . ?
C5 N3 C2 C1 67.31(14) . . . . ?
C4 N3 C5 C6 -84.50(12) . . . . ?
C4 N3 C2 C1 -59.69(15) . . . . ?
C27 C19 C20 C21 176.66(11) . . . . ?
C2 N3 C5 C6 146.99(11) . . . . ?
C2 N3 C4 C3 -64.47(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_mf1344
_database_code_depnum_ccdc_archive 'CCDC 1522303'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H51 Li N3 P'
_chemical_formula_sum            'C29 H51 Li N3 P'
_chemical_formula_weight         479.63
_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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   13.8468(9)
_cell_length_b                   13.3188(9)
_cell_length_c                   15.9724(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.626(4)
_cell_angle_gamma                90
_cell_volume                     2931.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    90
_cell_measurement_theta_max      33.86
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.9688.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         34.080
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                9001
_reflns_number_total             11949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         11949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+1.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6BC(0.5) H6BD(0.5) H6AA(0.5) H6AB(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) C32(0.5) H32A(0.5) H32B(0.5) C34(0.5) H34A(0.5) H34B(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C24(H24), C15(H15), C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C6(H6BC,H6BD), C6(H6AA,H6AB), C9(H9A,H9B),
 C31(H31A,H31B), C4(H4A,H4B), C2(H2A,H2B), C0AA(H0AA,H0AB), C32(H32A,H32B),
 C34(H34A,H34B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1 P 0.33730(2) 0.14681(2) 0.24346(2) 0.01871(8) Uani 1 1 d . . . . .
N2 N 0.26545(7) 0.05357(8) 0.25360(7) 0.02021(18) Uani 1 1 d . . . . .
C8 C 0.18969(9) 0.34152(9) 0.08012(7) 0.0209(2) Uani 1 1 d . . . . .
H8A H 0.1442 0.3928 0.0940 0.025 Uiso 1 1 calc R . . . .
H8B H 0.1684 0.3144 0.0250 0.025 Uiso 1 1 calc R . . . .
C18 C 0.28119(8) -0.04852(9) 0.23518(8) 0.0209(2) Uani 1 1 d . . . . .
C23 C 0.30229(8) -0.11696(9) 0.30273(8) 0.0217(2) Uani 1 1 d . . . . .
C12 C 0.35249(9) 0.21104(9) 0.34674(8) 0.0220(2) Uani 1 1 d . . . . .
H12 H 0.3818 0.1633 0.3885 0.026 Uiso 1 1 calc R . . . .
C11 C 0.29634(9) 0.23653(10) 0.16773(8) 0.0219(2) Uani 1 1 d . . . . .
C24 C 0.30510(9) -0.08115(9) 0.39341(8) 0.0228(2) Uani 1 1 d . . . . .
H24 H 0.3183 -0.0088 0.3936 0.027 Uiso 1 1 calc R . . . .
C7 C 0.19786(9) 0.25891(10) 0.14630(8) 0.0224(2) Uani 1 1 d . . . . .
N3 N -0.02468(8) 0.10681(10) 0.24218(8) 0.0297(3) Uani 1 1 d . . . . .
C10 C 0.36081(9) 0.29955(10) 0.11642(8) 0.0242(2) Uani 1 1 d . . . . .
H10A H 0.3838 0.2606 0.0711 0.029 Uiso 1 1 calc R . . . .
H10B H 0.4161 0.3259 0.1515 0.029 Uiso 1 1 calc R . . . .
C15 C 0.46230(9) 0.11376(10) 0.22434(9) 0.0246(2) Uani 1 1 d . . . . .
H15 H 0.4993 0.1766 0.2259 0.030 Uiso 1 1 calc R . . . .
C13 C 0.25311(10) 0.24118(11) 0.37267(9) 0.0274(3) Uani 1 1 d . . . . .
H13A H 0.2206 0.2833 0.3300 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.2613 0.2771 0.4250 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.2150 0.1820 0.3793 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.51101(9) 0.04645(11) 0.29437(10) 0.0309(3) Uani 1 1 d . . . . .
H17A H 0.5126 0.0808 0.3473 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.5761 0.0312 0.2825 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.4748 -0.0147 0.2970 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.26970(9) -0.08564(12) 0.15127(9) 0.0290(3) Uani 1 1 d . . . . .
N1 N 0.12319(8) 0.21479(11) 0.17676(9) 0.0372(3) Uani 1 1 d . . . . .
C6 C 0.02473(9) 0.24463(12) 0.14742(10) 0.0311(3) Uani 1 1 d . . . . .
H6BC H 0.0218 0.2652 0.0890 0.037 Uiso 0.5 1 calc R . P A 1
H6BD H 0.0055 0.3012 0.1802 0.037 Uiso 0.5 1 calc R . P A 1
H6AA H 0.0004 0.2052 0.0988 0.037 Uiso 0.5 1 calc R . P B -1
H6AB H 0.0225 0.3151 0.1320 0.037 Uiso 0.5 1 calc R . P B -1
C9 C 0.29295(10) 0.38460(10) 0.08194(10) 0.0292(3) Uani 1 1 d . . . . .
H9A H 0.3002 0.4431 0.1182 0.035 Uiso 1 1 calc R . . . .
H9B H 0.3071 0.4038 0.0259 0.035 Uiso 1 1 calc R . . . .
C22 C 0.31567(10) -0.21857(10) 0.28516(11) 0.0299(3) Uani 1 1 d . . . . .
H22 H 0.3301 -0.2633 0.3293 0.036 Uiso 1 1 calc R . . . .
C14 C 0.41871(11) 0.30317(11) 0.34710(10) 0.0301(3) Uani 1 1 d . . . . .
H14A H 0.4823 0.2828 0.3350 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.4227 0.3345 0.4015 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.3926 0.3500 0.3051 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.30774(10) -0.25380(12) 0.20297(12) 0.0363(3) Uani 1 1 d . . . . .
H21 H 0.3185 -0.3213 0.1922 0.044 Uiso 1 1 calc R . . . .
C16 C 0.47105(11) 0.06601(12) 0.13776(10) 0.0327(3) Uani 1 1 d . . . . .
H16A H 0.4456 -0.0011 0.1371 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.5381 0.0641 0.1271 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.4350 0.1052 0.0950 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.28373(10) -0.18788(13) 0.13716(11) 0.0360(3) Uani 1 1 d . . . . .
H20 H 0.2768 -0.2122 0.0823 0.043 Uiso 1 1 calc R . . . .
C25 C 0.20551(12) -0.09584(14) 0.42594(11) 0.0393(4) Uani 1 1 d . . . . .
H25A H 0.1566 -0.0638 0.3883 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.2059 -0.0666 0.4809 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.1916 -0.1663 0.4290 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.38401(13) -0.13045(15) 0.45417(10) 0.0411(4) Uani 1 1 d . . . . .
H26A H 0.3722 -0.2014 0.4567 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.3827 -0.1019 0.5092 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.4464 -0.1189 0.4346 0.062 Uiso 1 1 calc GR . . . .
C31 C -0.04827(14) 0.15240(16) 0.15657(13) 0.0142(3) Uani 0.5 1 d . . P C 1
H31A H -0.1149 0.1760 0.1504 0.017 Uiso 0.5 1 calc R . P C 1
H31B H -0.0407 0.1027 0.1133 0.017 Uiso 0.5 1 calc R . P C 1
C27 C 0.23591(13) -0.01802(17) 0.07801(10) 0.0454(5) Uani 1 1 d . . . . .
H27 H 0.2530 0.0512 0.0941 0.055 Uiso 1 1 calc R . . . .
C28 C 0.12458(16) -0.0244(3) 0.06112(13) 0.0873(12) Uani 1 1 d . . . . .
H28A H 0.1066 -0.0893 0.0385 0.131 Uiso 1 1 calc GR . . . .
H28B H 0.1019 0.0266 0.0215 0.131 Uiso 1 1 calc GR . . . .
H28C H 0.0959 -0.0145 0.1128 0.131 Uiso 1 1 calc GR . . . .
C29 C 0.28155(16) -0.04205(18) -0.00407(11) 0.0497(5) Uani 1 1 d . . . . .
H29A H 0.3509 -0.0442 0.0071 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.2637 0.0090 -0.0451 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.2584 -0.1060 -0.0253 0.075 Uiso 1 1 calc GR . . . .
C4 C -0.04030(15) 0.16838(17) 0.30819(14) 0.0170(4) Uani 0.5 1 d . . P C 1
H4A H -0.1073 0.1908 0.3018 0.020 Uiso 0.5 1 calc R . P C 1
H4B H 0.0007 0.2272 0.3064 0.020 Uiso 0.5 1 calc R . P C 1
C2 C -0.08275(16) 0.00545(16) 0.24025(15) 0.0176(4) Uani 0.5 1 d . . P C 1
H2A H -0.0710 -0.0308 0.1896 0.021 Uiso 0.5 1 calc R . P C 1
H2B H -0.0573 -0.0350 0.2879 0.021 Uiso 0.5 1 calc R . P C 1
C3 C -0.0197(5) 0.1181(5) 0.3932(4) 0.0307(9) Uani 0.5 1 d . . P C 1
H3A H -0.0706 0.0712 0.4013 0.046 Uiso 0.5 1 calc GR . P C 1
H3B H -0.0167 0.1680 0.4367 0.046 Uiso 0.5 1 calc GR . P C 1
H3C H 0.0411 0.0832 0.3953 0.046 Uiso 0.5 1 calc GR . P C 1
C1 C -0.19209(16) 0.01596(17) 0.24274(15) 0.0187(4) Uani 0.5 1 d . . P C 1
H1A H -0.2050 0.0522 0.2924 0.028 Uiso 0.5 1 calc GR . P C 1
H1B H -0.2210 -0.0495 0.2436 0.028 Uiso 0.5 1 calc GR . P C 1
H1C H -0.2191 0.0518 0.1938 0.028 Uiso 0.5 1 calc GR . P C 1
C0AA C -0.0367(2) 0.2250(3) 0.2226(2) 0.0363(6) Uani 0.5 1 d . . P C -1
H0AA H -0.1043 0.2419 0.2074 0.044 Uiso 0.5 1 calc R . P C -1
H0AB H -0.0126 0.2645 0.2713 0.044 Uiso 0.5 1 calc R . P C -1
C32 C -0.0764(3) 0.0543(3) 0.1830(2) 0.0442(8) Uani 0.5 1 d . . P C -1
H32A H -0.0598 0.0750 0.1280 0.053 Uiso 0.5 1 calc R . P C -1
H32B H -0.1449 0.0670 0.1858 0.053 Uiso 0.5 1 calc R . P C -1
C34 C -0.0659(3) 0.1025(4) 0.3299(2) 0.0476(9) Uani 0.5 1 d . . P C -1
H34A H -0.1267 0.1392 0.3252 0.057 Uiso 0.5 1 calc R . P C -1
H34B H -0.0810 0.0330 0.3409 0.057 Uiso 0.5 1 calc R . P C -1
C33 C -0.0562(4) -0.0557(3) 0.1950(3) 0.0616(13) Uani 0.5 1 d . . P C -1
H33A H 0.0126 -0.0662 0.2053 0.092 Uiso 0.5 1 calc GR . P C -1
H33B H -0.0806 -0.0915 0.1452 0.092 Uiso 0.5 1 calc GR . P C -1
H33C H -0.0875 -0.0798 0.2421 0.092 Uiso 0.5 1 calc GR . P C -1
C36 C -0.0051(6) 0.1418(7) 0.4056(5) 0.0452(16) Uani 0.5 1 d . . P C -1
H36A H 0.0579 0.1112 0.4090 0.068 Uiso 0.5 1 calc GR . P C -1
H36B H -0.0358 0.1261 0.4553 0.068 Uiso 0.5 1 calc GR . P C -1
H36C H 0.0014 0.2133 0.4009 0.068 Uiso 0.5 1 calc GR . P C -1
Li1 Li 0.12832(17) 0.0963(2) 0.24230(18) 0.0347(6) 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
P1 N2 1.6093(11) . ?
P1 C12 1.8518(13) . ?
P1 C11 1.7544(12) . ?
P1 C15 1.8402(12) . ?
P1 Li1 2.969(3) . ?
N2 C18 1.4126(16) . ?
N2 Li1 1.974(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.5222(16) . ?
C8 C9 1.5383(19) . ?
C18 C23 1.4208(18) . ?
C18 C19 1.4227(18) . ?
C23 C24 1.5218(18) . ?
C23 C22 1.3982(18) . ?
C12 H12 0.9800 . ?
C12 C13 1.5290(18) . ?
C12 C14 1.5315(19) . ?
C11 C7 1.4050(16) . ?
C11 C10 1.5219(17) . ?
C24 H24 0.9800 . ?
C24 C25 1.5331(19) . ?
C24 C26 1.536(2) . ?
C7 N1 1.3228(17) . ?
N3 C31 1.503(2) . ?
N3 C4 1.369(3) . ?
N3 C2 1.570(2) . ?
N3 C0AA 1.610(4) . ?
N3 C32 1.328(4) . ?
N3 C34 1.565(4) . ?
N3 Li1 2.123(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.5388(19) . ?
C15 H15 0.9800 . ?
C15 C17 1.5369(19) . ?
C15 C16 1.538(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.397(2) . ?
C19 C27 1.514(2) . ?
N1 C6 1.4530(17) . ?
N1 Li1 1.891(3) . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 C31 1.607(3) . ?
C6 C0AA 1.561(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.388(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.385(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C0AA 1.428(4) . ?
C31 C32 1.439(4) . ?
C31 Li1 2.785(3) . ?
C27 H27 0.9800 . ?
C27 C28 1.541(3) . ?
C27 C29 1.544(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.515(8) . ?
C4 C0AA 1.566(4) . ?
C4 C34 1.019(5) . ?
C4 C36 1.623(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.525(3) . ?
C2 C32 1.133(4) . ?
C2 C34 1.927(5) . ?
C2 C33 1.172(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C34 1.160(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C32 2.010(5) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.500(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C36 1.497(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
N2 P1 C12 106.51(6) . . ?
N2 P1 C11 115.70(6) . . ?
N2 P1 C15 115.65(6) . . ?
N2 P1 Li1 38.20(6) . . ?
C12 P1 Li1 97.80(7) . . ?
C11 P1 C12 107.48(6) . . ?
C11 P1 C15 107.11(6) . . ?
C11 P1 Li1 84.32(6) . . ?
C15 P1 C12 103.40(6) . . ?
C15 P1 Li1 151.25(8) . . ?
P1 N2 Li1 111.52(10) . . ?
C18 N2 P1 127.76(8) . . ?
C18 N2 Li1 115.17(12) . . ?
H8A C8 H8B 108.9 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C7 C8 C9 104.52(10) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
N2 C18 C23 118.94(11) . . ?
N2 C18 C19 121.69(12) . . ?
C23 C18 C19 119.22(12) . . ?
C18 C23 C24 120.39(11) . . ?
C22 C23 C18 119.34(13) . . ?
C22 C23 C24 120.19(12) . . ?
P1 C12 H12 108.0 . . ?
C13 C12 P1 109.63(9) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 110.06(11) . . ?
C14 C12 P1 112.90(9) . . ?
C14 C12 H12 108.0 . . ?
C7 C11 P1 123.57(9) . . ?
C7 C11 C10 110.99(10) . . ?
C10 C11 P1 125.44(9) . . ?
C23 C24 H24 107.3 . . ?
C23 C24 C25 110.04(11) . . ?
C23 C24 C26 114.69(11) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 109.82(13) . . ?
C26 C24 H24 107.3 . . ?
C11 C7 C8 109.08(10) . . ?
N1 C7 C8 124.67(11) . . ?
N1 C7 C11 126.23(11) . . ?
C31 N3 C2 105.33(14) . . ?
C31 N3 C0AA 54.50(15) . . ?
C31 N3 C34 139.81(19) . . ?
C31 N3 Li1 98.93(11) . . ?
C4 N3 C31 114.96(15) . . ?
C4 N3 C2 114.26(14) . . ?
C4 N3 C0AA 62.79(17) . . ?
C4 N3 C34 40.0(2) . . ?
C4 N3 Li1 105.76(14) . . ?
C2 N3 C0AA 142.51(16) . . ?
C2 N3 Li1 116.91(13) . . ?
C0AA N3 Li1 98.57(15) . . ?
C32 N3 C31 60.73(19) . . ?
C32 N3 C4 138.5(2) . . ?
C32 N3 C2 45.06(19) . . ?
C32 N3 C0AA 109.8(2) . . ?
C32 N3 C34 113.6(2) . . ?
C32 N3 Li1 115.7(2) . . ?
C34 N3 C2 75.84(19) . . ?
C34 N3 C0AA 99.7(2) . . ?
C34 N3 Li1 116.62(16) . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C11 C10 C9 103.23(10) . . ?
H10A C10 H10B 109.1 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
P1 C15 H15 106.8 . . ?
C17 C15 P1 111.82(9) . . ?
C17 C15 H15 106.8 . . ?
C17 C15 C16 110.22(11) . . ?
C16 C15 P1 113.98(9) . . ?
C16 C15 H15 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 C27 121.26(13) . . ?
C20 C19 C18 119.10(14) . . ?
C20 C19 C27 119.50(13) . . ?
C7 N1 C6 120.16(11) . . ?
C7 N1 Li1 125.87(11) . . ?
C6 N1 Li1 112.95(12) . . ?
N1 C6 H6BC 109.7 . . ?
N1 C6 H6BD 109.7 . . ?
N1 C6 H6AA 110.6 . . ?
N1 C6 H6AB 110.6 . . ?
N1 C6 C31 109.90(12) . . ?
N1 C6 C0AA 105.73(15) . . ?
H6BC C6 H6BD 108.2 . . ?
H6BC C6 H6AA 53.5 . . ?
H6BC C6 H6AB 59.0 . . ?
H6BD C6 H6AA 139.5 . . ?
H6BD C6 H6AB 51.8 . . ?
H6AA C6 H6AB 108.7 . . ?
C31 C6 H6BC 109.7 . . ?
C31 C6 H6BD 109.7 . . ?
C31 C6 H6AA 59.1 . . ?
C31 C6 H6AB 139.3 . . ?
C0AA C6 H6BC 144.5 . . ?
C0AA C6 H6BD 61.0 . . ?
C0AA C6 H6AA 110.6 . . ?
C0AA C6 H6AB 110.6 . . ?
C0AA C6 C31 53.58(15) . . ?
C8 C9 C10 105.43(10) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.14(15) . . ?
C21 C22 H22 119.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.63(14) . . ?
C20 C21 H21 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.49(14) . . ?
C21 C20 H20 119.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C31 C6 108.01(14) . . ?
N3 C31 H31A 110.1 . . ?
N3 C31 H31B 110.1 . . ?
N3 C31 Li1 48.86(9) . . ?
C6 C31 H31A 110.1 . . ?
C6 C31 H31B 110.1 . . ?
C6 C31 Li1 73.73(10) . . ?
H31A C31 H31B 108.4 . . ?
C0AA C31 N3 66.59(17) . . ?
C0AA C31 C6 61.58(17) . . ?
C0AA C31 H31A 83.9 . . ?
C0AA C31 H31B 167.4 . . ?
C0AA C31 C32 114.3(3) . . ?
C0AA C31 Li1 77.83(16) . . ?
C32 C31 N3 53.62(17) . . ?
C32 C31 C6 155.8(2) . . ?
C32 C31 H31A 92.4 . . ?
C32 C31 H31B 68.9 . . ?
C32 C31 Li1 82.06(18) . . ?
Li1 C31 H31A 156.5 . . ?
Li1 C31 H31B 90.9 . . ?
C19 C27 H27 108.0 . . ?
C19 C27 C28 109.3(2) . . ?
C19 C27 C29 114.32(14) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 109.00(14) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
N3 C4 C3 113.3(3) . . ?
N3 C4 C0AA 66.15(17) . . ?
N3 C4 C36 123.5(4) . . ?
H4A C4 H4B 107.7 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C0AA 167.3(3) . . ?
C3 C4 C36 14.7(3) . . ?
C0AA C4 H4A 82.6 . . ?
C0AA C4 H4B 61.1 . . ?
C0AA C4 C36 155.4(3) . . ?
C34 C4 N3 80.4(3) . . ?
C34 C4 H4A 86.6 . . ?
C34 C4 H4B 158.3 . . ?
C34 C4 C3 49.9(3) . . ?
C34 C4 C0AA 138.9(3) . . ?
C34 C4 C36 64.4(3) . . ?
C36 C4 H4A 111.2 . . ?
C36 C4 H4B 94.7 . . ?
N3 C2 H2A 108.4 . . ?
N3 C2 H2B 108.4 . . ?
N3 C2 C34 51.95(14) . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 N3 115.37(16) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C1 C2 C34 88.14(17) . . ?
C32 C2 N3 56.1(2) . . ?
C32 C2 H2A 65.1 . . ?
C32 C2 H2B 154.3 . . ?
C32 C2 C1 97.2(3) . . ?
C32 C2 C34 101.6(3) . . ?
C32 C2 C33 81.2(3) . . ?
C34 C2 H2A 159.4 . . ?
C34 C2 H2B 77.4 . . ?
C33 C2 N3 114.8(3) . . ?
C33 C2 H2A 18.3 . . ?
C33 C2 H2B 89.2 . . ?
C33 C2 C1 116.9(3) . . ?
C33 C2 C34 154.5(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C34 C3 C4 42.2(3) . . ?
C34 C3 H3A 69.7 . . ?
C34 C3 H3B 137.4 . . ?
C34 C3 H3C 110.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 C32 34.00(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C1 H1A 119.1 . . ?
C32 C1 H1B 126.2 . . ?
C32 C1 H1C 75.7 . . ?
N3 C0AA H0AA 110.7 . . ?
N3 C0AA H0AB 110.7 . . ?
C6 C0AA N3 105.0(2) . . ?
C6 C0AA C4 144.9(2) . . ?
C6 C0AA H0AA 110.7 . . ?
C6 C0AA H0AB 110.7 . . ?
C31 C0AA N3 58.91(16) . . ?
C31 C0AA C6 64.84(18) . . ?
C31 C0AA C4 107.9(2) . . ?
C31 C0AA H0AA 86.4 . . ?
C31 C0AA H0AB 164.5 . . ?
C4 C0AA N3 51.06(14) . . ?
C4 C0AA H0AA 102.6 . . ?
C4 C0AA H0AB 66.4 . . ?
H0AA C0AA H0AB 108.8 . . ?
N3 C32 C31 65.65(18) . . ?
N3 C32 C1 101.2(3) . . ?
N3 C32 H32A 109.6 . . ?
N3 C32 H32B 109.6 . . ?
N3 C32 C33 110.1(3) . . ?
C31 C32 C1 128.4(3) . . ?
C31 C32 H32A 51.7 . . ?
C31 C32 H32B 98.5 . . ?
C31 C32 C33 150.7(4) . . ?
C2 C32 N3 78.9(3) . . ?
C2 C32 C31 143.4(4) . . ?
C2 C32 C1 48.8(2) . . ?
C2 C32 H32A 159.9 . . ?
C2 C32 H32B 84.8 . . ?
C2 C32 C33 50.5(3) . . ?
C1 C32 H32A 140.6 . . ?
C1 C32 H32B 36.2 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C1 80.7(3) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
N3 C34 C2 52.20(15) . . ?
N3 C34 H34A 107.6 . . ?
N3 C34 H34B 107.6 . . ?
C4 C34 N3 59.6(2) . . ?
C4 C34 C2 110.2(3) . . ?
C4 C34 C3 87.9(5) . . ?
C4 C34 H34A 82.4 . . ?
C4 C34 H34B 166.5 . . ?
C4 C34 C36 77.8(5) . . ?
C2 C34 H34A 103.8 . . ?
C2 C34 H34B 58.7 . . ?
C3 C34 N3 123.8(5) . . ?
C3 C34 C2 141.6(5) . . ?
C3 C34 H34A 112.2 . . ?
C3 C34 H34B 97.1 . . ?
C3 C34 C36 10.5(7) . . ?
H34A C34 H34B 107.0 . . ?
C36 C34 N3 119.0(4) . . ?
C36 C34 C2 148.4(5) . . ?
C36 C34 H34A 107.6 . . ?
C36 C34 H34B 107.6 . . ?
C2 C33 C32 48.3(3) . . ?
C2 C33 H33A 111.2 . . ?
C2 C33 H33B 138.6 . . ?
C2 C33 H33C 63.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C36 H36A 109.4 . . ?
C4 C36 H36B 136.5 . . ?
C4 C36 H36C 74.4 . . ?
C34 C36 C4 37.9(3) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 Li1 P1 30.28(5) . . ?
N2 Li1 N3 165.95(16) . . ?
N2 Li1 C31 155.91(15) . . ?
N3 Li1 P1 163.14(14) . . ?
N3 Li1 C31 32.21(6) . . ?
N1 Li1 P1 78.36(9) . . ?
N1 Li1 N2 105.96(13) . . ?
N1 Li1 N3 87.79(11) . . ?
N1 Li1 C31 61.35(9) . . ?
C31 Li1 P1 138.64(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N2 C18 C23 106.12(12) . . . . ?
P1 N2 C18 C19 -78.40(14) . . . . ?
P1 C11 C7 C8 178.79(9) . . . . ?
P1 C11 C7 N1 -2.5(2) . . . . ?
P1 C11 C10 C9 -163.44(10) . . . . ?
N2 P1 C12 C13 -56.25(10) . . . . ?
N2 P1 C12 C14 -179.34(9) . . . . ?
N2 P1 C11 C7 30.57(14) . . . . ?
N2 P1 C11 C10 -149.00(11) . . . . ?
N2 P1 C15 C17 -57.25(12) . . . . ?
N2 P1 C15 C16 68.59(11) . . . . ?
N2 C18 C23 C24 1.66(16) . . . . ?
N2 C18 C23 C22 178.48(11) . . . . ?
N2 C18 C19 C20 -178.29(11) . . . . ?
N2 C18 C19 C27 -2.59(19) . . . . ?
C8 C7 N1 C6 -0.2(2) . . . . ?
C8 C7 N1 Li1 167.38(16) . . . . ?
C18 C23 C24 C25 92.91(14) . . . . ?
C18 C23 C24 C26 -142.70(13) . . . . ?
C18 C23 C22 C21 -0.65(18) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C18 C19 C27 C28 -92.14(19) . . . . ?
C18 C19 C27 C29 145.39(16) . . . . ?
C23 C18 C19 C20 -2.82(18) . . . . ?
C23 C18 C19 C27 172.88(13) . . . . ?
C23 C22 C21 C20 -1.7(2) . . . . ?
C12 P1 N2 C18 -126.40(11) . . . . ?
C12 P1 N2 Li1 81.50(11) . . . . ?
C12 P1 C11 C7 -88.25(13) . . . . ?
C12 P1 C11 C10 92.17(12) . . . . ?
C12 P1 C15 C17 58.76(11) . . . . ?
C12 P1 C15 C16 -175.40(10) . . . . ?
C11 P1 N2 C18 114.24(11) . . . . ?
C11 P1 N2 Li1 -37.86(12) . . . . ?
C11 P1 C12 C13 68.34(10) . . . . ?
C11 P1 C12 C14 -54.75(11) . . . . ?
C11 P1 C15 C17 172.11(10) . . . . ?
C11 P1 C15 C16 -62.05(11) . . . . ?
C11 C7 N1 C6 -178.82(15) . . . . ?
C11 C7 N1 Li1 -11.2(3) . . . . ?
C11 C10 C9 C8 -25.14(14) . . . . ?
C24 C23 C22 C21 176.18(12) . . . . ?
C7 C8 C9 C10 24.59(14) . . . . ?
C7 C11 C10 C9 16.95(15) . . . . ?
C7 N1 C6 C31 152.88(16) . . . . ?
C7 N1 C6 C0AA -150.76(19) . . . . ?
C7 N1 Li1 P1 11.92(18) . . . . ?
C7 N1 Li1 N2 -0.7(3) . . . . ?
C7 N1 Li1 N3 -177.74(15) . . . . ?
C7 N1 Li1 C31 -158.43(19) . . . . ?
N3 C31 C0AA C6 128.13(15) . . . . ?
N3 C31 C0AA C4 -14.86(16) . . . . ?
N3 C31 C32 C2 15.0(5) . . . . ?
N3 C31 C32 C1 85.1(3) . . . . ?
N3 C31 C32 C33 -87.9(7) . . . . ?
N3 C4 C3 C34 -53.2(5) . . . . ?
N3 C4 C0AA C6 -55.2(4) . . . . ?
N3 C4 C0AA C31 16.40(18) . . . . ?
N3 C4 C34 C2 -13.5(2) . . . . ?
N3 C4 C34 C3 131.8(5) . . . . ?
N3 C4 C34 C36 134.6(4) . . . . ?
N3 C4 C36 C34 -57.3(4) . . . . ?
N3 C2 C1 C32 55.7(2) . . . . ?
N3 C2 C32 C31 -13.9(5) . . . . ?
N3 C2 C32 C1 -115.8(2) . . . . ?
N3 C2 C32 C33 127.9(3) . . . . ?
N3 C2 C33 C32 -46.1(2) . . . . ?
N3 C32 C33 C2 55.5(3) . . . . ?
N3 C34 C36 C4 44.6(4) . . . . ?
C10 C11 C7 C8 -1.58(15) . . . . ?
C10 C11 C7 N1 177.17(15) . . . . ?
C15 P1 N2 C18 -12.16(13) . . . . ?
C15 P1 N2 Li1 -164.26(11) . . . . ?
C15 P1 C12 C13 -178.58(9) . . . . ?
C15 P1 C12 C14 58.33(10) . . . . ?
C15 P1 C11 C7 161.18(12) . . . . ?
C15 P1 C11 C10 -18.39(13) . . . . ?
C19 C18 C23 C24 -173.94(11) . . . . ?
C19 C18 C23 C22 2.89(17) . . . . ?
N1 C6 C31 N3 45.86(19) . . . . ?
N1 C6 C31 C0AA 95.2(2) . . . . ?
N1 C6 C31 C32 8.7(6) . . . . ?
N1 C6 C31 Li1 10.50(13) . . . . ?
N1 C6 C0AA N3 -59.2(2) . . . . ?
N1 C6 C0AA C31 -103.39(17) . . . . ?
N1 C6 C0AA C4 -17.8(5) . . . . ?
C6 N1 Li1 P1 -179.68(13) . . . . ?
C6 N1 Li1 N2 167.73(14) . . . . ?
C6 N1 Li1 N3 -9.35(18) . . . . ?
C6 N1 Li1 C31 9.96(13) . . . . ?
C6 C31 C0AA N3 -128.13(15) . . . . ?
C6 C31 C0AA C4 -143.0(2) . . . . ?
C6 C31 C32 N3 45.5(6) . . . . ?
C6 C31 C32 C2 60.5(10) . . . . ?
C6 C31 C32 C1 130.6(5) . . . . ?
C6 C31 C32 C33 -42.4(11) . . . . ?
C9 C8 C7 C11 -14.54(14) . . . . ?
C9 C8 C7 N1 166.68(15) . . . . ?
C22 C23 C24 C25 -83.89(15) . . . . ?
C22 C23 C24 C26 40.51(17) . . . . ?
C22 C21 C20 C19 1.7(2) . . . . ?
C20 C19 C27 C28 83.54(18) . . . . ?
C20 C19 C27 C29 -38.9(2) . . . . ?
C31 N3 C4 C3 177.5(3) . . . . ?
C31 N3 C4 C0AA -16.36(18) . . . . ?
C31 N3 C4 C34 139.1(3) . . . . ?
C31 N3 C4 C36 -170.5(4) . . . . ?
C31 N3 C2 C1 -73.0(2) . . . . ?
C31 N3 C2 C32 8.2(3) . . . . ?
C31 N3 C2 C34 -138.39(19) . . . . ?
C31 N3 C2 C33 67.3(3) . . . . ?
C31 N3 C0AA C6 -47.49(17) . . . . ?
C31 N3 C0AA C4 161.7(2) . . . . ?
C31 N3 C32 C2 -170.9(3) . . . . ?
C31 N3 C32 C1 -127.2(3) . . . . ?
C31 N3 C32 C33 148.6(4) . . . . ?
C31 N3 C34 C4 -66.8(4) . . . . ?
C31 N3 C34 C2 97.1(3) . . . . ?
C31 N3 C34 C3 -130.5(6) . . . . ?
C31 N3 C34 C36 -119.5(5) . . . . ?
C31 C6 C0AA N3 44.22(15) . . . . ?
C31 C6 C0AA C4 85.6(5) . . . . ?
C31 C32 C33 C2 131.2(7) . . . . ?
C27 C19 C20 C21 -175.25(14) . . . . ?
C4 N3 C31 C6 64.59(18) . . . . ?
C4 N3 C31 C0AA 17.9(2) . . . . ?
C4 N3 C31 C32 -133.3(3) . . . . ?
C4 N3 C31 Li1 112.11(17) . . . . ?
C4 N3 C2 C1 54.1(2) . . . . ?
C4 N3 C2 C32 135.3(3) . . . . ?
C4 N3 C2 C34 -11.28(19) . . . . ?
C4 N3 C2 C33 -165.6(3) . . . . ?
C4 N3 C0AA C6 150.8(2) . . . . ?
C4 N3 C0AA C31 -161.7(2) . . . . ?
C4 N3 C32 C31 95.5(3) . . . . ?
C4 N3 C32 C2 -75.4(4) . . . . ?
C4 N3 C32 C1 -31.7(4) . . . . ?
C4 N3 C32 C33 -115.8(4) . . . . ?
C4 N3 C34 C2 163.9(3) . . . . ?
C4 N3 C34 C3 -63.7(6) . . . . ?
C4 N3 C34 C36 -52.7(5) . . . . ?
C4 C3 C34 N3 50.7(4) . . . . ?
C4 C3 C34 C2 120.6(7) . . . . ?
C4 C3 C34 C36 -15(4) . . . . ?
C2 N3 C31 C6 -168.73(13) . . . . ?
C2 N3 C31 C0AA 144.60(18) . . . . ?
C2 N3 C31 C32 -6.6(2) . . . . ?
C2 N3 C31 Li1 -121.21(16) . . . . ?
C2 N3 C4 C3 55.5(3) . . . . ?
C2 N3 C4 C0AA -138.33(18) . . . . ?
C2 N3 C4 C34 17.2(3) . . . . ?
C2 N3 C4 C36 67.5(4) . . . . ?
C2 N3 C0AA C6 -114.1(3) . . . . ?
C2 N3 C0AA C31 -66.6(3) . . . . ?
C2 N3 C0AA C4 95.1(3) . . . . ?
C2 N3 C32 C31 170.9(3) . . . . ?
C2 N3 C32 C1 43.70(18) . . . . ?
C2 N3 C32 C33 -40.4(3) . . . . ?
C2 N3 C34 C4 -163.9(3) . . . . ?
C2 N3 C34 C3 132.4(6) . . . . ?
C2 N3 C34 C36 143.4(6) . . . . ?
C2 C34 C36 C4 108.8(8) . . . . ?
C3 C4 C0AA N3 90.1(15) . . . . ?
C3 C4 C0AA C6 35.0(17) . . . . ?
C3 C4 C0AA C31 106.5(15) . . . . ?
C3 C4 C34 N3 -131.8(5) . . . . ?
C3 C4 C34 C2 -145.3(6) . . . . ?
C3 C4 C34 C36 2.8(8) . . . . ?
C3 C4 C36 C34 -9(2) . . . . ?
C3 C34 C36 C4 164(4) . . . . ?
C1 C2 C32 N3 115.8(2) . . . . ?
C1 C2 C32 C31 101.9(6) . . . . ?
C1 C2 C32 C33 -116.2(3) . . . . ?
C1 C2 C33 C32 93.6(3) . . . . ?
C1 C32 C33 C2 -43.2(2) . . . . ?
C0AA N3 C31 C6 46.67(17) . . . . ?
C0AA N3 C31 C32 -151.2(3) . . . . ?
C0AA N3 C31 Li1 94.19(18) . . . . ?
C0AA N3 C4 C3 -166.1(3) . . . . ?
C0AA N3 C4 C34 155.5(3) . . . . ?
C0AA N3 C4 C36 -154.1(4) . . . . ?
C0AA N3 C2 C1 -22.2(4) . . . . ?
C0AA N3 C2 C32 59.0(4) . . . . ?
C0AA N3 C2 C34 -87.6(3) . . . . ?
C0AA N3 C2 C33 118.1(4) . . . . ?
C0AA N3 C32 C31 24.6(2) . . . . ?
C0AA N3 C32 C2 -146.3(2) . . . . ?
C0AA N3 C32 C1 -102.6(2) . . . . ?
C0AA N3 C32 C33 173.2(3) . . . . ?
C0AA N3 C34 C4 -22.0(3) . . . . ?
C0AA N3 C34 C2 141.91(16) . . . . ?
C0AA N3 C34 C3 -85.7(6) . . . . ?
C0AA N3 C34 C36 -74.7(5) . . . . ?
C0AA C6 C31 N3 -49.38(18) . . . . ?
C0AA C6 C31 C32 -86.5(6) . . . . ?
C0AA C6 C31 Li1 -84.73(17) . . . . ?
C0AA C31 C32 N3 -29.0(3) . . . . ?
C0AA C31 C32 C2 -13.9(7) . . . . ?
C0AA C31 C32 C1 56.1(4) . . . . ?
C0AA C31 C32 C33 -116.8(7) . . . . ?
C0AA C4 C3 C34 -137.7(14) . . . . ?
C0AA C4 C34 N3 35.2(4) . . . . ?
C0AA C4 C34 C2 21.7(6) . . . . ?
C0AA C4 C34 C3 167.0(5) . . . . ?
C0AA C4 C34 C36 169.8(5) . . . . ?
C0AA C4 C36 C34 -163.7(8) . . . . ?
C32 N3 C31 C6 -162.1(3) . . . . ?
C32 N3 C31 C0AA 151.2(3) . . . . ?
C32 N3 C31 Li1 -114.6(2) . . . . ?
C32 N3 C4 C3 104.3(4) . . . . ?
C32 N3 C4 C0AA -89.6(3) . . . . ?
C32 N3 C4 C34 65.9(4) . . . . ?
C32 N3 C4 C36 116.2(4) . . . . ?
C32 N3 C2 C1 -81.2(3) . . . . ?
C32 N3 C2 C34 -146.6(3) . . . . ?
C32 N3 C2 C33 59.1(4) . . . . ?
C32 N3 C0AA C6 -74.0(3) . . . . ?
C32 N3 C0AA C31 -26.5(3) . . . . ?
C32 N3 C0AA C4 135.2(2) . . . . ?
C32 N3 C34 C4 -138.7(3) . . . . ?
C32 N3 C34 C2 25.2(2) . . . . ?
C32 N3 C34 C3 157.6(6) . . . . ?
C32 N3 C34 C36 168.6(5) . . . . ?
C32 C31 C0AA N3 25.2(2) . . . . ?
C32 C31 C0AA C6 153.3(2) . . . . ?
C32 C31 C0AA C4 10.3(3) . . . . ?
C34 N3 C31 C6 105.2(3) . . . . ?
C34 N3 C31 C0AA 58.5(3) . . . . ?
C34 N3 C31 C32 -92.7(4) . . . . ?
C34 N3 C31 Li1 152.7(3) . . . . ?
C34 N3 C4 C3 38.4(4) . . . . ?
C34 N3 C4 C0AA -155.5(3) . . . . ?
C34 N3 C4 C36 50.3(4) . . . . ?
C34 N3 C2 C1 65.4(2) . . . . ?
C34 N3 C2 C32 146.6(3) . . . . ?
C34 N3 C2 C33 -154.3(3) . . . . ?
C34 N3 C0AA C6 166.5(2) . . . . ?
C34 N3 C0AA C31 -146.05(19) . . . . ?
C34 N3 C0AA C4 15.68(19) . . . . ?
C34 N3 C32 C31 135.3(2) . . . . ?
C34 N3 C32 C2 -35.6(3) . . . . ?
C34 N3 C32 C1 8.1(3) . . . . ?
C34 N3 C32 C33 -76.1(4) . . . . ?
C34 C4 C0AA N3 -38.4(5) . . . . ?
C34 C4 C0AA C6 -93.6(6) . . . . ?
C34 C4 C0AA C31 -22.0(6) . . . . ?
C34 C2 C1 C32 101.5(3) . . . . ?
C34 C2 C32 N3 26.3(2) . . . . ?
C34 C2 C32 C31 12.3(7) . . . . ?
C34 C2 C32 C1 -89.6(2) . . . . ?
C34 C2 C32 C33 154.2(3) . . . . ?
C34 C2 C33 C32 -98.6(7) . . . . ?
C33 C2 C1 C32 -83.7(4) . . . . ?
C33 C2 C32 N3 -127.9(3) . . . . ?
C33 C2 C32 C31 -141.9(7) . . . . ?
C33 C2 C32 C1 116.2(3) . . . . ?
C36 C4 C3 C34 170(3) . . . . ?
C36 C4 C0AA N3 119.0(9) . . . . ?
C36 C4 C0AA C6 63.9(11) . . . . ?
C36 C4 C0AA C31 135.4(9) . . . . ?
C36 C4 C34 N3 -134.6(4) . . . . ?
C36 C4 C34 C2 -148.1(5) . . . . ?
C36 C4 C34 C3 -2.8(8) . . . . ?
Li1 P1 N2 C18 152.11(17) . . . . ?
Li1 P1 C12 C13 -18.13(10) . . . . ?
Li1 P1 C12 C14 -141.22(10) . . . . ?
Li1 P1 C11 C7 8.15(13) . . . . ?
Li1 P1 C11 C10 -171.42(13) . . . . ?
Li1 P1 C15 C17 -77.66(17) . . . . ?
Li1 P1 C15 C16 48.18(18) . . . . ?
Li1 N2 C18 C23 -102.63(13) . . . . ?
Li1 N2 C18 C19 72.85(15) . . . . ?
Li1 N3 C31 C6 -47.52(17) . . . . ?
Li1 N3 C31 C0AA -94.19(18) . . . . ?
Li1 N3 C31 C32 114.6(2) . . . . ?
Li1 N3 C4 C3 -74.5(3) . . . . ?
Li1 N3 C4 C0AA 91.66(16) . . . . ?
Li1 N3 C4 C34 -112.8(2) . . . . ?
Li1 N3 C4 C36 -62.5(4) . . . . ?
Li1 N3 C2 C1 178.34(17) . . . . ?
Li1 N3 C2 C32 -100.4(3) . . . . ?
Li1 N3 C2 C34 112.97(19) . . . . ?
Li1 N3 C2 C33 -41.3(3) . . . . ?
Li1 N3 C0AA C6 47.4(2) . . . . ?
Li1 N3 C0AA C31 94.90(15) . . . . ?
Li1 N3 C0AA C4 -103.38(15) . . . . ?
Li1 N3 C32 C31 -85.84(18) . . . . ?
Li1 N3 C32 C2 103.2(2) . . . . ?
Li1 N3 C32 C1 146.92(15) . . . . ?
Li1 N3 C32 C33 62.8(4) . . . . ?
Li1 N3 C34 C4 82.8(3) . . . . ?
Li1 N3 C34 C2 -113.31(17) . . . . ?
Li1 N3 C34 C3 19.1(7) . . . . ?
Li1 N3 C34 C36 30.1(6) . . . . ?
Li1 N1 C6 C31 -16.3(2) . . . . ?
Li1 N1 C6 C0AA 40.1(2) . . . . ?
Li1 C31 C0AA N3 -50.21(9) . . . . ?
Li1 C31 C0AA C6 77.93(11) . . . . ?
Li1 C31 C0AA C4 -65.06(18) . . . . ?
Li1 C31 C32 N3 43.75(14) . . . . ?
Li1 C31 C32 C2 58.8(6) . . . . ?
Li1 C31 C32 C1 128.8(3) . . . . ?
Li1 C31 C32 C33 -44.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.064 0.163 0.928 13.3 0.1 ?
2 0.064 0.337 0.428 13.3 0.1 ?
3 -0.064 0.663 0.572 13.3 0.2 ?
4 -0.064 0.837 0.072 13.3 0.1 ?

_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_mf1348
_database_code_depnum_ccdc_archive 'CCDC 1522306'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C20 H43 Li N3 P Si'
_chemical_formula_sum            'C20 H43 Li N3 P Si'
_chemical_formula_weight         391.58
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9369(5)
_cell_length_b                   10.3626(6)
_cell_length_c                   13.9495(7)
_cell_angle_alpha                98.205(2)
_cell_angle_beta                 95.099(2)
_cell_angle_gamma                110.645(2)
_cell_volume                     1182.93(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1369 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.8752.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.0993
_exptl_crystal_description       block
_exptl_crystal_F_000             432.4749
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18376
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.49
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4407
_reflns_number_total             4835
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.3981
_refine_diff_density_min         -0.2634
_refine_diff_density_rms         0.0454
_refine_ls_d_res_high            0.7991
_refine_ls_d_res_low             13.6499
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.0357
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.5932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0785
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C6(H6a,H6b), C5(H5a,H5b), C10(H10a,H10b), C4(H4a,H4b), C2(H2a,
 H2b), C9(H9a,H9b)
2.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C18(H18a,H18b,H18c), C1(H1a,H1b,H1c), C17(H17a,H17b,H17c), C19(H19a,
 H19b,H19c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
P1 P 0.66344(3) 0.74663(3) 0.84166(2) 0.01054(8) Uani 1.000000 .
Si1 Si 0.40956(4) 0.81848(3) 0.72371(2) 0.01289(9) Uani 1.000000 .
N1 N 0.50278(12) 0.41707(10) 0.74495(7) 0.0136(2) Uani 1.000000 .
N3 N 0.22340(12) 0.32788(10) 0.60378(7) 0.0135(2) Uani 1.000000 .
N2 N 0.52388(12) 0.72529(10) 0.75397(7) 0.0123(2) Uani 1.000000 .
C7 C 0.65645(14) 0.47312(12) 0.78639(8) 0.0124(2) Uani 1.000000 .
C15 C 0.84211(14) 0.90999(12) 0.85220(9) 0.0149(2) Uani 1.000000 .
C11 C 0.74208(14) 0.61295(12) 0.83224(8) 0.0127(2) Uani 1.000000 .
C8 C 0.77084(15) 0.39334(13) 0.78681(9) 0.0186(3) Uani 1.000000 .
C6 C 0.43886(15) 0.27064(12) 0.69609(9) 0.0164(3) Uani 1.000000 .
C12 C 0.58829(15) 0.76185(13) 0.96004(8) 0.0148(2) Uani 1.000000 .
C5 C 0.25876(15) 0.22898(12) 0.66119(9) 0.0164(3) Uani 1.000000 .
C20 C 0.20786(15) 0.68841(14) 0.65799(10) 0.0203(3) Uani 1.000000 .
C10 C 0.91795(15) 0.63649(13) 0.86837(9) 0.0176(3) Uani 1.000000 .
C4 C 0.05003(15) 0.30801(14) 0.59787(9) 0.0186(3) Uani 1.000000 .
C13 C 0.43017(16) 0.63601(14) 0.95557(10) 0.0209(3) Uani 1.000000 .
C14 C 0.71425(16) 0.77094(14) 1.04563(9) 0.0193(3) Uani 1.000000 .
C16 C 0.90499(15) 0.91419(14) 0.75342(9) 0.0198(3) Uani 1.000000 .
C2 C 0.27347(16) 0.31001(13) 0.50585(9) 0.0188(3) Uani 1.000000 .
C9 C 0.91428(16) 0.48609(14) 0.86499(10) 0.0212(3) Uani 1.000000 .
C18 C 0.35973(16) 0.92483(13) 0.82832(10) 0.0197(3) Uani 1.000000 .
C1 C 0.26809(17) 0.42205(15) 0.44767(10) 0.0229(3) Uani 1.000000 .
C17 C 0.81022(16) 1.04406(13) 0.88665(10) 0.0206(3) Uani 1.000000 .
C19 C 0.49678(17) 0.93588(14) 0.63554(10) 0.0207(3) Uani 1.000000 .
C3 C -0.07305(17) 0.16249(15) 0.54992(11) 0.0284(3) Uani 1.000000 .
Li1 Li 0.3903(3) 0.5243(2) 0.69695(15) 0.0177(4) Uani 1.000000 .
H15 H 0.92690(14) 0.90686(12) 0.90040(9) 0.0179(3) Uiso 1.000000 R
H8a H 0.71916(15) 0.30186(13) 0.80363(9) 0.0223(3) Uiso 1.000000 R
H8b H 0.80529(15) 0.38097(13) 0.72326(9) 0.0223(3) Uiso 1.000000 R
H6a H 0.49426(15) 0.25853(12) 0.64075(9) 0.0196(3) Uiso 1.000000 R
H6b H 0.45515(15) 0.21194(12) 0.74112(9) 0.0196(3) Uiso 1.000000 R
H12 H 0.56471(15) 0.84784(13) 0.97037(8) 0.0177(3) Uiso 1.000000 R
H5a H 0.20241(15) 0.22507(12) 0.71765(9) 0.0197(3) Uiso 1.000000 R
H5b H 0.21749(15) 0.13576(12) 0.62100(9) 0.0197(3) Uiso 1.000000 R
H20a H 0.2225(2) 0.6403(7) 0.5976(4) 0.0304(4) Uiso 1.000000 GR
H20b H 0.1613(6) 0.6216(6) 0.6985(3) 0.0304(4) Uiso 1.000000 GR
H20c H 0.1370(4) 0.73705(18) 0.6444(6) 0.0304(4) Uiso 1.000000 GR
H10a H 0.98953(15) 0.68450(13) 0.82560(9) 0.0212(3) Uiso 1.000000 R
H10b H 0.95256(15) 0.69067(13) 0.93450(9) 0.0212(3) Uiso 1.000000 R
H4a H 0.02811(15) 0.32988(14) 0.66386(9) 0.0223(3) Uiso 1.000000 R
H4b H 0.03174(15) 0.37597(14) 0.56196(9) 0.0223(3) Uiso 1.000000 R
H13a H 0.3462(3) 0.6441(5) 0.9117(6) 0.0313(4) Uiso 1.000000 GR
H13b H 0.4459(4) 0.55059(15) 0.9324(7) 0.0313(4) Uiso 1.000000 GR
H13c H 0.3996(6) 0.6348(6) 1.01980(16) 0.0313(4) Uiso 1.000000 GR
H14a H 0.7473(9) 0.6922(6) 1.0333(3) 0.0290(4) Uiso 1.000000 GR
H14b H 0.8065(5) 0.8564(5) 1.0521(4) 0.0290(4) Uiso 1.000000 GR
H14c H 0.6677(4) 0.7699(10) 1.10509(15) 0.0290(4) Uiso 1.000000 GR
H16a H 0.9275(11) 0.8311(5) 0.7338(3) 0.0297(4) Uiso 1.000000 GR
H16b H 0.8246(5) 0.9186(10) 0.70494(18) 0.0297(4) Uiso 1.000000 GR
H16c H 1.0022(6) 0.9955(6) 0.7597(2) 0.0297(4) Uiso 1.000000 GR
H2a H 0.38281(16) 0.31098(13) 0.51398(9) 0.0225(3) Uiso 1.000000 R
H2b H 0.20339(16) 0.21883(13) 0.46848(9) 0.0225(3) Uiso 1.000000 R
H9a H 0.89931(16) 0.45844(14) 0.92810(10) 0.0254(3) Uiso 1.000000 R
H9b H 1.01421(16) 0.47938(14) 0.84735(10) 0.0254(3) Uiso 1.000000 R
H18a H 0.3097(11) 0.8650(2) 0.8723(4) 0.0295(4) Uiso 1.000000 GR
H18b H 0.4573(2) 0.9980(6) 0.8628(4) 0.0295(4) Uiso 1.000000 GR
H18c H 0.2868(9) 0.9656(8) 0.80323(11) 0.0295(4) Uiso 1.000000 GR
H1a H 0.3071(11) 0.4067(6) 0.3868(3) 0.0343(4) Uiso 1.000000 GR
H1b H 0.1587(2) 0.4172(7) 0.4348(6) 0.0343(4) Uiso 1.000000 GR
H1c H 0.3351(10) 0.51301(16) 0.4847(3) 0.0343(4) Uiso 1.000000 GR
H17a H 0.7247(8) 1.0481(5) 0.8418(4) 0.0310(4) Uiso 1.000000 GR
H17b H 0.7792(11) 1.0433(5) 0.9508(3) 0.0310(4) Uiso 1.000000 GR
H17c H 0.9067(4) 1.12462(13) 0.8889(7) 0.0310(4) Uiso 1.000000 GR
H19a H 0.5935(7) 1.0116(6) 0.6683(2) 0.0310(4) Uiso 1.000000 GR
H19b H 0.5220(11) 0.8829(3) 0.5814(4) 0.0310(4) Uiso 1.000000 GR
H19c H 0.4194(5) 0.9731(8) 0.6118(6) 0.0310(4) Uiso 1.000000 GR
H3a H -0.0557(9) 0.1399(5) 0.4837(3) 0.0426(5) Uiso 1.000000 GR
H3b H -0.0601(9) 0.0939(2) 0.5860(5) 0.0426(5) Uiso 1.000000 GR
H3c H -0.18052(17) 0.1624(4) 0.5500(7) 0.0426(5) Uiso 1.000000 GR


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
P1 N2 1.5994(10) . ?
P1 C15 1.8488(12) . ?
P1 C11 1.7552(12) . ?
P1 C12 1.8440(12) . ?
Si1 N2 1.7000(10) . ?
Si1 C20 1.8833(13) . ?
Si1 C18 1.8828(13) . ?
Si1 C19 1.8786(13) . ?
N1 C7 1.3259(15) . ?
N1 C6 1.4553(15) . ?
N1 Li1 1.891(2) . ?
N3 C5 1.4863(16) . ?
N3 C4 1.4823(16) . ?
N3 C2 1.4817(15) . ?
N3 Li1 2.195(2) . ?
N2 Li1 2.000(2) . ?
C7 C11 1.4003(16) . ?
C7 C8 1.5248(17) . ?
C15 C16 1.5342(17) . ?
C15 C17 1.5347(17) . ?
C15 H15 0.9800 . ?
C11 C10 1.5289(16) . ?
C8 C9 1.5296(17) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C6 C5 1.5247(17) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C12 C13 1.5372(17) . ?
C12 C14 1.5348(17) . ?
C12 H12 0.9800 . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C10 C9 1.5411(18) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C4 C3 1.5306(18) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C2 C1 1.5200(19) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?

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
C15 P1 N2 113.66(5) . . ?
C11 P1 N2 114.13(5) . . ?
C11 P1 C15 104.48(6) . . ?
C12 P1 N2 110.04(5) . . ?
C12 P1 C15 104.93(5) . . ?
C12 P1 C11 109.05(6) . . ?
C20 Si1 N2 107.25(5) . . ?
C18 Si1 N2 116.60(5) . . ?
C18 Si1 C20 104.86(6) . . ?
C19 Si1 N2 112.67(6) . . ?
C19 Si1 C20 106.16(6) . . ?
C19 Si1 C18 108.50(6) . . ?
C6 N1 C7 118.27(10) . . ?
Li1 N1 C7 122.77(10) . . ?
Li1 N1 C6 113.61(10) . . ?
C4 N3 C5 110.11(10) . . ?
C2 N3 C5 109.98(10) . . ?
C2 N3 C4 112.44(9) . . ?
Li1 N3 C5 97.88(9) . . ?
Li1 N3 C4 114.81(9) . . ?
Li1 N3 C2 110.67(9) . . ?
Si1 N2 P1 134.91(6) . . ?
Li1 N2 P1 114.11(8) . . ?
Li1 N2 Si1 105.92(8) . . ?
C11 C7 N1 126.87(11) . . ?
C8 C7 N1 124.07(10) . . ?
C8 C7 C11 109.01(10) . . ?
C16 C15 P1 109.11(8) . . ?
C17 C15 P1 113.81(9) . . ?
C17 C15 C16 110.42(10) . . ?
H15 C15 P1 107.76(4) . . ?
H15 C15 C16 107.76(7) . . ?
H15 C15 C17 107.76(7) . . ?
C7 C11 P1 125.18(9) . . ?
C10 C11 P1 123.95(9) . . ?
C10 C11 C7 110.78(10) . . ?
C9 C8 C7 104.34(10) . . ?
H8a C8 C7 110.89(7) . . ?
H8a C8 C9 110.89(7) . . ?
H8b C8 C7 110.89(6) . . ?
H8b C8 C9 110.89(7) . . ?
H8b C8 H8a 108.9 . . ?
C5 C6 N1 108.08(10) . . ?
H6a C6 N1 110.08(7) . . ?
H6a C6 C5 110.08(7) . . ?
H6b C6 N1 110.08(6) . . ?
H6b C6 C5 110.08(7) . . ?
H6b C6 H6a 108.4 . . ?
C13 C12 P1 108.99(8) . . ?
C14 C12 P1 111.72(8) . . ?
C14 C12 C13 110.97(10) . . ?
H12 C12 P1 108.35(4) . . ?
H12 C12 C13 108.35(7) . . ?
H12 C12 C14 108.35(7) . . ?
C6 C5 N3 112.94(10) . . ?
H5a C5 N3 109.00(6) . . ?
H5a C5 C6 109.00(7) . . ?
H5b C5 N3 109.00(6) . . ?
H5b C5 C6 109.00(6) . . ?
H5b C5 H5a 107.8 . . ?
H20a C20 Si1 109.5 . . ?
H20b C20 Si1 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 Si1 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C9 C10 C11 103.07(10) . . ?
H10a C10 C11 111.15(7) . . ?
H10a C10 C9 111.15(7) . . ?
H10b C10 C11 111.15(6) . . ?
H10b C10 C9 111.15(7) . . ?
H10b C10 H10a 109.1 . . ?
C3 C4 N3 116.96(11) . . ?
H4a C4 N3 108.06(6) . . ?
H4a C4 C3 108.06(8) . . ?
H4b C4 N3 108.06(6) . . ?
H4b C4 C3 108.06(7) . . ?
H4b C4 H4a 107.3 . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C1 C2 N3 114.04(11) . . ?
H2a C2 N3 108.74(6) . . ?
H2a C2 C1 108.74(7) . . ?
H2b C2 N3 108.74(6) . . ?
H2b C2 C1 108.74(7) . . ?
H2b C2 H2a 107.6 . . ?
C10 C9 C8 105.21(10) . . ?
H9a C9 C8 110.70(7) . . ?
H9a C9 C10 110.70(7) . . ?
H9b C9 C8 110.70(7) . . ?
H9b C9 C10 110.70(7) . . ?
H9b C9 H9a 108.8 . . ?
H18a C18 Si1 109.5 . . ?
H18b C18 Si1 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Si1 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H19a C19 Si1 109.5 . . ?
H19b C19 Si1 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 Si1 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H3a C3 C4 109.5 . . ?
H3b C3 C4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
N3 Li1 N1 86.91(9) . . ?
N2 Li1 N1 106.40(11) . . ?
N2 Li1 N3 165.05(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1347
_database_code_depnum_ccdc_archive 'CCDC 1522305'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C58 H104 Co2 N6 P2'
_chemical_formula_sum            'C58 H104 Co2 N6 P2'
_chemical_formula_weight         1065.33
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   27.716(7)
_cell_length_b                   10.304(3)
_cell_length_c                   25.239(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.438(5)
_cell_angle_gamma                90
_cell_volume                     6083(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.54
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0476 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9269.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.1632
_exptl_crystal_description       cube
_exptl_crystal_F_000             2316.2371
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52628
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              30
_reflns_limit_h_min              -36
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6192
_reflns_number_total             7013
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5745
_refine_diff_density_min         -0.3147
_refine_diff_density_rms         0.0619
_refine_ls_d_res_high            0.7683
_refine_ls_d_res_low             11.6958
_refine_ls_goodness_of_fit_ref   1.0502
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.0502
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+6.3826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0745
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C15(H15), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C5(H5a,H5b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C4(H4a,
 H4b), C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C22(H22)
2.d Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C17(H17a,H17b,
 H17c), C13(H13a,H13b,H13c), C16(H16a,H16b,H16c), C14(H14a,H14b,H14c), C3(H3a,
 H3b,H3c), C26(H26a,H26b,H26c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.460983(7) 0.432246(16) 0.260418(8) 0.01061(6) Uani 1.000000 1 . . .
P1 P 0.345515(15) 0.32698(3) 0.228538(16) 0.01434(8) Uani 1.000000 1 . . .
N2 N 0.37798(5) 0.40507(11) 0.20080(5) 0.0125(2) Uani 1.000000 1 . . .
N1 N 0.46287(5) 0.47011(11) 0.33705(5) 0.0135(2) Uani 1.000000 1 . . .
N3 N 0.52400(5) 0.77262(11) 0.43293(5) 0.0162(2) Uani 1.000000 1 . . .
C18 C 0.35342(5) 0.45014(13) 0.13766(6) 0.0123(2) Uani 1.000000 1 . . .
C7 C 0.41935(6) 0.44636(13) 0.34458(6) 0.0151(3) Uani 1.000000 1 . . .
C23 C 0.33402(6) 0.58093(13) 0.12318(6) 0.0146(3) Uani 1.000000 1 . . .
C6 C 0.50988(6) 0.55088(13) 0.38530(6) 0.0160(3) Uani 1.000000 1 . . .
H6a H 0.51950(6) 0.52341(13) 0.42663(6) 0.0192(3) Uiso 1.000000 1 R . .
H6b H 0.54345(6) 0.53978(13) 0.38298(6) 0.0192(3) Uiso 1.000000 1 R . .
C19 C 0.35232(5) 0.37093(13) 0.09121(6) 0.0130(2) Uani 1.000000 1 . . .
C11 C 0.36730(6) 0.38691(14) 0.30302(6) 0.0165(3) Uani 1.000000 1 . . .
C5 C 0.49230(6) 0.69466(13) 0.37547(6) 0.0166(3) Uani 1.000000 1 . . .
H5a H 0.45178(6) 0.70057(13) 0.35944(6) 0.0199(3) Uiso 1.000000 1 R . .
H5b H 0.49836(6) 0.73086(13) 0.34401(6) 0.0199(3) Uiso 1.000000 1 R . .
C21 C 0.30636(6) 0.54535(14) 0.01532(6) 0.0189(3) Uani 1.000000 1 . . .
H21 H 0.28940(6) 0.57560(14) -0.02563(6) 0.0227(3) Uiso 1.000000 1 R . .
C20 C 0.32823(6) 0.42083(14) 0.03050(6) 0.0168(3) Uani 1.000000 1 . . .
H20 H 0.32692(6) 0.36890(14) -0.00039(6) 0.0201(3) Uiso 1.000000 1 R . .
C27 C 0.37812(6) 0.23515(13) 0.10480(6) 0.0153(3) Uani 1.000000 1 . . .
H27 H 0.39528(6) 0.21781(13) 0.14962(6) 0.0183(3) Uiso 1.000000 1 R . .
C24 C 0.34196(6) 0.67564(14) 0.17370(7) 0.0184(3) Uani 1.000000 1 . . .
H24 H 0.34582(6) 0.62526(14) 0.20871(7) 0.0221(3) Uiso 1.000000 1 R . .
C22 C 0.30994(6) 0.62484(14) 0.06169(7) 0.0184(3) Uani 1.000000 1 . . .
H22 H 0.29597(6) 0.70922(14) 0.05156(7) 0.0220(3) Uiso 1.000000 1 R . .
C15 C 0.36171(7) 0.15159(14) 0.23474(7) 0.0207(3) Uani 1.000000 1 . . .
H15 H 0.34901(7) 0.11867(14) 0.19279(7) 0.0249(4) Uiso 1.000000 1 R . .
C25 C 0.39683(6) 0.75483(14) 0.19829(7) 0.0203(3) Uani 1.000000 1 . . .
H25a H 0.42877(9) 0.69700(14) 0.2134(5) 0.0304(4) Uiso 1.000000 1 GR . .
H25b H 0.39341(19) 0.8070(8) 0.16493(15) 0.0304(4) Uiso 1.000000 1 GR . .
H25c H 0.4027(3) 0.8100(8) 0.2319(4) 0.0304(4) Uiso 1.000000 1 GR . .
C12 C 0.26706(6) 0.33347(16) 0.18135(7) 0.0223(3) Uani 1.000000 1 . . .
H12 H 0.25416(6) 0.29032(16) 0.20623(7) 0.0268(4) Uiso 1.000000 1 R . .
C28 C 0.33336(6) 0.12928(14) 0.06783(7) 0.0220(3) Uani 1.000000 1 . . .
H28a H 0.3037(3) 0.1344(7) 0.0766(4) 0.0330(5) Uiso 1.000000 1 GR . .
H28b H 0.3171(4) 0.1417(7) 0.02371(8) 0.0330(5) Uiso 1.000000 1 GR . .
H28c H 0.35126(12) 0.04554(15) 0.0801(4) 0.0330(5) Uiso 1.000000 1 GR . .
C8 C 0.42191(6) 0.47733(15) 0.40560(7) 0.0209(3) Uani 1.000000 1 . . .
H8a H 0.44419(6) 0.41287(15) 0.43764(7) 0.0250(4) Uiso 1.000000 1 R . .
H8b H 0.43837(6) 0.56241(15) 0.42146(7) 0.0250(4) Uiso 1.000000 1 R . .
C29 C 0.42561(6) 0.22540(14) 0.09099(7) 0.0209(3) Uani 1.000000 1 . . .
H29a H 0.40983(11) 0.2416(11) 0.04721(13) 0.0314(4) Uiso 1.000000 1 GR . .
H29b H 0.4547(2) 0.2885(7) 0.1156(4) 0.0314(4) Uiso 1.000000 1 GR . .
H29c H 0.4420(3) 0.1400(4) 0.1015(5) 0.0314(4) Uiso 1.000000 1 GR . .
C17 C 0.42617(7) 0.13053(14) 0.27723(7) 0.0248(3) Uani 1.000000 1 . . .
H17a H 0.44523(8) 0.1764(9) 0.2605(3) 0.0373(5) Uiso 1.000000 1 GR . .
H17b H 0.43931(11) 0.1624(10) 0.31858(16) 0.0373(5) Uiso 1.000000 1 GR . .
H17c H 0.43449(8) 0.03955(18) 0.2794(4) 0.0373(5) Uiso 1.000000 1 GR . .
C9 C 0.35911(7) 0.47342(18) 0.38558(8) 0.0274(3) Uani 1.000000 1 . . .
H9a H 0.35557(7) 0.44719(18) 0.42026(8) 0.0328(4) Uiso 1.000000 1 R . .
H9b H 0.34125(7) 0.55767(18) 0.37057(8) 0.0328(4) Uiso 1.000000 1 R . .
C10 C 0.33194(7) 0.37264(17) 0.33270(7) 0.0241(3) Uani 1.000000 1 . . .
H10a H 0.29196(7) 0.39197(17) 0.30271(7) 0.0289(4) Uiso 1.000000 1 R . .
H10b H 0.33519(7) 0.28582(17) 0.34916(7) 0.0289(4) Uiso 1.000000 1 R . .
C13 C 0.24388(7) 0.47164(18) 0.17019(8) 0.0283(3) Uani 1.000000 1 . . .
H13a H 0.2641(4) 0.5195(4) 0.20883(15) 0.0424(5) Uiso 1.000000 1 GR . .
H13b H 0.2491(5) 0.5130(4) 0.1395(4) 0.0424(5) Uiso 1.000000 1 GR . .
H13c H 0.20391(14) 0.46942(19) 0.1552(6) 0.0424(5) Uiso 1.000000 1 GR . .
C4 C 0.58202(7) 0.79581(16) 0.44691(8) 0.0256(3) Uani 1.000000 1 . . .
H4a H 0.59754(7) 0.71430(16) 0.44330(8) 0.0307(4) Uiso 1.000000 1 R . .
H4b H 0.57969(7) 0.85453(16) 0.41557(8) 0.0307(4) Uiso 1.000000 1 R . .
C16 C 0.33100(8) 0.07452(16) 0.26036(9) 0.0328(4) Uani 1.000000 1 . . .
H16a H 0.3404(5) 0.1107(8) 0.2998(3) 0.0493(6) Uiso 1.000000 1 GR . .
H16b H 0.29044(9) 0.0793(11) 0.2310(3) 0.0493(6) Uiso 1.000000 1 GR . .
H16c H 0.3430(4) -0.0145(3) 0.2662(6) 0.0493(6) Uiso 1.000000 1 GR . .
C14 C 0.23936(7) 0.25961(18) 0.11888(7) 0.0283(4) Uani 1.000000 1 . . .
H14a H 0.2509(4) 0.2982(8) 0.0927(2) 0.0425(5) Uiso 1.000000 1 GR . .
H14b H 0.2514(4) 0.1705(3) 0.12681(8) 0.0425(5) Uiso 1.000000 1 GR . .
H14c H 0.19851(7) 0.2639(10) 0.0980(3) 0.0425(5) Uiso 1.000000 1 GR . .
C3 C 0.62304(7) 0.85254(17) 0.51156(8) 0.0311(4) Uani 1.000000 1 . . .
H3a H 0.6128(3) 0.9410(4) 0.5126(2) 0.0466(6) Uiso 1.000000 1 GR . .
H3b H 0.6210(4) 0.8031(8) 0.54253(10) 0.0466(6) Uiso 1.000000 1 GR . .
H3c H 0.66129(10) 0.8494(12) 0.5204(3) 0.0466(6) Uiso 1.000000 1 GR . .
C2 C 0.49451(7) 0.89616(15) 0.42509(8) 0.0261(3) Uani 1.000000 1 . . .
H2a H 0.52005(7) 0.95410(15) 0.45903(8) 0.0314(4) Uiso 1.000000 1 R . .
H2b H 0.48553(7) 0.93605(15) 0.38600(8) 0.0314(4) Uiso 1.000000 1 R . .
C26 C 0.29187(7) 0.77106(17) 0.15117(8) 0.0298(4) Uani 1.000000 1 . . .
H26a H 0.2926(3) 0.8340(8) 0.1236(5) 0.0447(6) Uiso 1.000000 1 GR . .
H26b H 0.25641(7) 0.7242(2) 0.1292(5) 0.0447(6) Uiso 1.000000 1 GR . .
H26c H 0.2954(3) 0.8145(9) 0.18672(9) 0.0447(6) Uiso 1.000000 1 GR . .
C1 C 0.43995(8) 0.8808(2) 0.42452(11) 0.0516(6) Uani 1.000000 1 . . .
H1a H 0.4129(3) 0.8312(14) 0.3884(4) 0.0774(9) Uiso 1.000000 1 GR . .
H1b H 0.44811(15) 0.8366(14) 0.4619(4) 0.0774(9) Uiso 1.000000 1 GR . .
H1c H 0.4242(4) 0.9649(2) 0.4228(8) 0.0774(9) Uiso 1.000000 1 GR . .
H H 0.5 0.537(3) 0.25 0.030(7) Uiso 1.000000 2 S T P
Ha H 0.5 0.330(2) 0.25 0.024(6) Uiso 1.000000 2 S T P


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 Co1 2.4848(6) 2_655 ?
Co1 N2 1.9803(12) . ?
Co1 N1 1.9462(13) . ?
Co1 H 1.649(17) . ?
Co1 Ha 1.631(16) . ?
P1 N2 1.6195(11) . ?
P1 C11 1.7498(15) . ?
P1 C15 1.8484(16) . ?
P1 C12 1.8366(15) . ?
N2 C18 1.4336(17) . ?
N1 C7 1.3405(18) . ?
N1 C6 1.4734(17) . ?
N3 C5 1.4673(17) . ?
N3 C4 1.4692(19) . ?
N3 C2 1.4676(18) . ?
C18 C23 1.4240(19) . ?
C18 C19 1.4153(18) . ?
C7 C11 1.390(2) . ?
C7 C8 1.5367(19) . ?
C23 C24 1.5250(19) . ?
C23 C22 1.396(2) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C5 1.5375(19) . ?
C19 C20 1.4003(19) . ?
C19 C27 1.5242(19) . ?
C11 C10 1.5267(19) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C21 H21 0.9300 . ?
C21 C20 1.382(2) . ?
C21 C22 1.388(2) . ?
C20 H20 0.9300 . ?
C27 H27 0.9800 . ?
C27 C28 1.5355(19) . ?
C27 C29 1.5350(19) . ?
C24 H24 0.9800 . ?
C24 C25 1.533(2) . ?
C24 C26 1.540(2) . ?
C22 H22 0.9300 . ?
C15 H15 0.9800 . ?
C15 C17 1.528(2) . ?
C15 C16 1.537(2) . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.525(2) . ?
C12 C14 1.535(2) . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.531(2) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.532(2) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C3 1.519(2) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C1 1.513(3) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?

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 100.63(5) . . ?
H Co1 N2 124.5(3) . . ?
H Co1 N1 110.9(4) . . ?
Ha Co1 N2 112.7(4) . . ?
Ha Co1 N1 128.6(2) . . ?
Ha Co1 H 81.5(10) . . ?
C11 P1 N2 109.72(6) . . ?
C15 P1 N2 110.88(6) . . ?
C15 P1 C11 109.01(7) . . ?
C12 P1 N2 116.15(6) . . ?
C12 P1 C11 106.86(7) . . ?
C12 P1 C15 103.88(7) . . ?
P1 N2 Co1 115.48(6) . . ?
C18 N2 Co1 117.67(8) . . ?
C18 N2 P1 126.78(9) . . ?
C7 N1 Co1 123.90(9) . . ?
C6 N1 Co1 118.36(9) . . ?
C6 N1 C7 116.75(11) . . ?
C4 N3 C5 108.93(11) . . ?
C2 N3 C5 110.28(11) . . ?
C2 N3 C4 110.49(12) . . ?
C23 C18 N2 118.73(11) . . ?
C19 C18 N2 121.36(12) . . ?
C19 C18 C23 119.72(12) . . ?
C11 C7 N1 128.46(12) . . ?
C8 C7 N1 122.87(12) . . ?
C8 C7 C11 108.61(12) . . ?
C24 C23 C18 121.71(12) . . ?
C22 C23 C18 118.80(12) . . ?
C22 C23 C24 119.40(12) . . ?
H6a C6 N1 109.58(7) . . ?
H6b C6 N1 109.58(7) . . ?
H6b C6 H6a 108.1 . . ?
C5 C6 N1 110.35(11) . . ?
C5 C6 H6a 109.58(7) . . ?
C5 C6 H6b 109.58(7) . . ?
C20 C19 C18 118.72(12) . . ?
C27 C19 C18 122.95(12) . . ?
C27 C19 C20 118.30(12) . . ?
C7 C11 P1 125.90(10) . . ?
C10 C11 P1 123.42(10) . . ?
C10 C11 C7 110.58(12) . . ?
C6 C5 N3 113.46(11) . . ?
H5a C5 N3 108.88(7) . . ?
H5a C5 C6 108.88(7) . . ?
H5b C5 N3 108.88(7) . . ?
H5b C5 C6 108.88(7) . . ?
H5b C5 H5a 107.7 . . ?
C20 C21 H21 120.27(8) . . ?
C22 C21 H21 120.27(8) . . ?
C22 C21 C20 119.45(13) . . ?
C21 C20 C19 121.66(13) . . ?
H20 C20 C19 119.17(8) . . ?
H20 C20 C21 119.17(8) . . ?
H27 C27 C19 107.80(7) . . ?
C28 C27 C19 112.75(11) . . ?
C28 C27 H27 107.80(8) . . ?
C29 C27 C19 111.40(11) . . ?
C29 C27 H27 107.80(8) . . ?
C29 C27 C28 109.10(11) . . ?
H24 C24 C23 108.18(8) . . ?
C25 C24 C23 110.23(11) . . ?
C25 C24 H24 108.18(8) . . ?
C26 C24 C23 113.74(12) . . ?
C26 C24 H24 108.18(9) . . ?
C26 C24 C25 108.16(12) . . ?
C21 C22 C23 121.45(13) . . ?
H22 C22 C23 119.28(8) . . ?
H22 C22 C21 119.28(8) . . ?
H15 C15 P1 108.46(5) . . ?
C17 C15 P1 109.74(10) . . ?
C17 C15 H15 108.46(8) . . ?
C16 C15 P1 112.12(11) . . ?
C16 C15 H15 108.46(9) . . ?
C16 C15 C17 109.53(13) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H12 C12 P1 106.25(5) . . ?
C13 C12 P1 112.88(11) . . ?
C13 C12 H12 106.25(8) . . ?
C14 C12 P1 114.44(11) . . ?
C14 C12 H12 106.25(8) . . ?
C14 C12 C13 110.13(13) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H8a C8 C7 111.09(8) . . ?
H8b C8 C7 111.09(8) . . ?
H8b C8 H8a 109.1 . . ?
C9 C8 C7 103.34(12) . . ?
C9 C8 H8a 111.09(9) . . ?
C9 C8 H8b 111.09(9) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H9a C9 C8 110.91(8) . . ?
H9b C9 C8 110.91(9) . . ?
H9b C9 H9a 108.9 . . ?
C10 C9 C8 104.23(12) . . ?
C10 C9 H9a 110.91(8) . . ?
C10 C9 H9b 110.91(9) . . ?
C9 C10 C11 102.55(12) . . ?
H10a C10 C11 111.26(8) . . ?
H10a C10 C9 111.26(9) . . ?
H10b C10 C11 111.26(9) . . ?
H10b C10 C9 111.26(9) . . ?
H10b C10 H10a 109.2 . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H4a C4 N3 108.67(8) . . ?
H4b C4 N3 108.67(8) . . ?
H4b C4 H4a 107.6 . . ?
C3 C4 N3 114.37(13) . . ?
C3 C4 H4a 108.67(9) . . ?
C3 C4 H4b 108.67(10) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H3a C3 C4 109.5 . . ?
H3b C3 C4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H2a C2 N3 108.96(8) . . ?
H2b C2 N3 108.96(8) . . ?
H2b C2 H2a 107.8 . . ?
C1 C2 N3 113.10(15) . . ?
C1 C2 H2a 108.96(10) . . ?
C1 C2 H2b 108.96(12) . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
Co1 H Co1 97.8(14) 2_655 . ?
Co1 Ha Co1 99.3(13) 2_655 . ?

_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_mf1325
_database_code_depnum_ccdc_archive 'CCDC 1522304'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C29 H51 Cl Co N3 P, C29 H49 Cl Co N3 P, C4 H10 O'
_chemical_formula_sum            'C62 H110 Cl2 Co2 N6 O P2'
_chemical_formula_weight         1206.25
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   12.7531(15)
_cell_length_b                   15.1301(18)
_cell_length_c                   18.634(2)
_cell_angle_alpha                105.750(6)
_cell_angle_beta                 107.780(6)
_cell_angle_gamma                90.106(6)
_cell_volume                     3281.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0853 before and 0.0779 after correction.
 The Ratio of minimum to maximum transmission is 0.69.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 22789 reflections, Rint = 0.0549
 (9392 with I > 3sig(I), Rint = 0.0452)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.869
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34822
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         1.197
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                8638
_reflns_number_total             11225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         4.060
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1325P)²+19.7767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2449
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C53(H53), C15(H15), C44(H44), C41(H41), C12(H12), C56(H56), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C34(H34a,H34b), C35(H35a,H35b), C6(H6a,H6b), C31(H31a,H31b),
 C39(H39a,H39b), C33(H33a,H33b), C37(H37a,H37b), C2(H2a,H2b), C8(H8a,H8b),
 C10(H10a,H10b), C38(H38a,H38b), C9(H9a,H9b), C60(H60a,H60b), C61(H61a,H61b)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C50(H50), C51(H51), C49(H49), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C1(H1a,H1b,H1c), C30(H30a,H30b,H30c), C17(H17a,H17b,
 H17c), C42(H42a,H42b,H42c), C26(H26a,H26b,H26c), C32(H32a,H32b,H32c), C14(H14a,
 H14b,H14c), C28(H28a,H28b,H28c), C43(H43a,H43b,H43c), C3(H3a,H3b,H3c),
 C45(H45a,H45b,H45c), C25(H25a,H25b,H25c), C54(H54a,H54b,H54c), C58(H58a,H58b,
 H58c), C57(H57a,H57b,H57c), C13(H13a,H13b,H13c), C46(H46a,H46b,H46c), C55(H55a,
 H55b,H55c), C29(H29a,H29b,H29c), C62(H62a,H62b,H62c), C59(H59a,H59b,H59c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co2 Co 0.35630(6) 0.98993(5) 0.83439(5) 0.0142(2) Uani 1 1 d . . . . .
Co1 Co 0.85462(6) 0.39741(5) 0.83292(5) 0.0146(2) Uani 1 1 d . . . . .
Cl1 Cl 0.86957(11) 0.27070(9) 0.87648(8) 0.0178(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37080(11) 1.14597(9) 0.87618(8) 0.0177(3) Uani 1 1 d . . . . .
P2 P 0.13354(12) 0.92087(10) 0.82488(9) 0.0152(3) Uani 1 1 d . . . . .
P1 P 0.63158(12) 0.46002(10) 0.82054(9) 0.0155(3) Uani 1 1 d . . . . .
N6 N 0.5175(4) 0.9644(3) 0.8219(3) 0.0168(10) Uani 1 1 d . . . . .
N4 N 0.3881(4) 0.9042(3) 0.8982(3) 0.0152(10) Uani 1 1 d . . . . .
N2 N 0.6994(4) 0.4048(3) 0.7638(3) 0.0158(10) Uani 1 1 d . . . . .
N3 N 1.0157(4) 0.4147(3) 0.8203(3) 0.0182(11) Uani 1 1 d . . . . .
N1 N 0.8856(4) 0.5259(3) 0.8951(3) 0.0182(11) Uani 1 1 d . . . . .
N5 N 0.2007(4) 0.9366(3) 0.7674(3) 0.0151(10) Uani 1 1 d . . . . .
C7 C 0.8115(5) 0.5876(4) 0.9043(3) 0.0167(12) Uani 1 1 d . . . . .
C47 C 0.1764(5) 0.8955(4) 0.6847(3) 0.0179(12) Uani 1 1 d . . . . .
C24 C 0.6825(5) 0.2158(4) 0.6699(4) 0.0211(13) Uani 1 1 d . . . . .
H24 H 0.6953 0.2407 0.7266 0.025 Uiso 1 1 calc R . . . .
C18 C 0.6790(5) 0.3895(4) 0.6813(3) 0.0168(12) Uani 1 1 d . . . . .
C36 C 0.3133(5) 0.8481(4) 0.9070(3) 0.0175(12) Uani 1 1 d . . . . .
C5 C 1.0693(5) 0.4798(4) 0.9003(4) 0.0208(13) Uani 1 1 d . . . . .
H5A H 1.1425 0.5024 0.9040 0.025 Uiso 1 1 calc R . . . .
H5B H 1.0776 0.4471 0.9396 0.025 Uiso 1 1 calc R . . . .
C52 C 0.1650(5) 0.7984(4) 0.6486(4) 0.0204(13) Uani 1 1 d . . . . .
C53 C 0.1776(5) 0.7281(4) 0.6943(4) 0.0278(15) Uani 1 1 d . . . . .
H53 H 0.1828 0.7615 0.7485 0.033 Uiso 1 1 calc R . . . .
C34 C 0.5711(5) 0.9525(4) 0.9017(3) 0.0175(12) Uani 1 1 d . . . . .
H34A H 0.5800 1.0116 0.9410 0.021 Uiso 1 1 calc R . . . .
H34B H 0.6441 0.9323 0.9050 0.021 Uiso 1 1 calc R . . . .
C40 C 0.1996(5) 0.8505(4) 0.8827(4) 0.0164(12) Uani 1 1 d . . . . .
C23 C 0.6742(5) 0.2965(4) 0.6344(4) 0.0209(13) Uani 1 1 d . . . . .
C16 C 0.6060(5) 0.4439(4) 0.9620(4) 0.0233(13) Uani 1 1 d . . . . .
H16A H 0.6418 0.5055 0.9812 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.6312 0.4128 1.0019 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.5274 0.4463 0.9490 0.035 Uiso 1 1 calc GR . . . .
C35 C 0.5041(5) 0.8829(4) 0.9196(4) 0.0192(13) Uani 1 1 d . . . . .
H35A H 0.5100 0.8208 0.8895 0.023 Uiso 1 1 calc R . . . .
H35B H 0.5318 0.8867 0.9751 0.023 Uiso 1 1 calc R . . . .
C6 C 1.0020(5) 0.5614(4) 0.9176(4) 0.0213(13) Uani 1 1 d . . . . .
H6A H 1.0288 0.5945 0.9732 0.026 Uiso 1 1 calc R . . . .
H6B H 1.0091 0.6034 0.8879 0.026 Uiso 1 1 calc R . . . .
C4 C 1.0191(5) 0.4601(4) 0.7588(4) 0.0219(13) Uani 1 1 d . . . . .
C31 C 0.5739(5) 1.0464(4) 0.8141(4) 0.0228(14) Uani 1 1 d . . . . .
H31A H 0.5733 1.0993 0.8572 0.027 Uiso 1 1 calc R . . . .
H31B H 0.5307 1.0588 0.7657 0.027 Uiso 1 1 calc R . . . .
O1 O -0.2492(5) 0.6905(5) 0.5103(4) 0.0598(17) Uani 1 1 d . . . . .
C19 C 0.6699(5) 0.4617(4) 0.6451(4) 0.0222(13) Uani 1 1 d . . . . .
C1 C 1.1916(5) 0.3353(4) 0.8128(4) 0.0276(15) Uani 1 1 d . . . . .
H1A H 1.1942 0.3537 0.7678 0.041 Uiso 1 1 calc GR . . . .
H1B H 1.2207 0.2765 0.8107 0.041 Uiso 1 1 calc GR . . . .
H1C H 1.2352 0.3804 0.8600 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.1436(5) 0.7779(4) 0.9055(4) 0.0234(14) Uani 1 1 d . . . . .
H39A H 0.1098 0.8067 0.9451 0.028 Uiso 1 1 calc R . . . .
H39B H 0.0874 0.7385 0.8600 0.028 Uiso 1 1 calc R . . . .
C30 C 0.6928(5) 1.0387(4) 0.8135(4) 0.0262(14) Uani 1 1 d . . . . .
H30A H 0.6955 0.9856 0.7721 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.7384 1.0324 0.8631 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.7193 1.0931 0.8049 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.5686(6) 0.2975(4) 0.8497(4) 0.0250(14) Uani 1 1 d . . . . .
H17A H 0.4910 0.3047 0.8385 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5899 0.2593 0.8844 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.5838 0.2692 0.8016 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.5201(5) 0.8779(4) 0.7603(4) 0.0223(13) Uani 1 1 d . . . . .
H33A H 0.4845 0.8268 0.7689 0.027 Uiso 1 1 calc R . . . .
H33B H 0.5966 0.8660 0.7663 0.027 Uiso 1 1 calc R . . . .
C22 C 0.6619(5) 0.2788(5) 0.5556(4) 0.0280(15) Uani 1 1 d . . . . .
H22 H 0.6603 0.2184 0.5256 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6340(5) 0.3919(4) 0.8890(3) 0.0179(12) Uani 1 1 d . . . . .
H15 H 0.7113 0.3790 0.9083 0.022 Uiso 1 1 calc R . . . .
C44 C -0.0103(5) 0.8703(4) 0.7716(4) 0.0222(13) Uani 1 1 d . . . . .
H44 H -0.0071 0.8041 0.7496 0.027 Uiso 1 1 calc R . . . .
C41 C 0.1377(5) 1.0353(4) 0.8923(3) 0.0173(12) Uani 1 1 d . . . . .
H41 H 0.2151 1.0608 0.9112 0.021 Uiso 1 1 calc R . . . .
C37 C 0.3444(5) 0.7737(4) 0.9469(4) 0.0227(14) Uani 1 1 d . . . . .
H37A H 0.3857 0.8002 1.0022 0.027 Uiso 1 1 calc R . . . .
H37B H 0.3892 0.7319 0.9224 0.027 Uiso 1 1 calc R . . . .
C48 C 0.1686(5) 0.9552(4) 0.6365(4) 0.0196(13) Uani 1 1 d . . . . .
C12 C 0.4883(5) 0.4746(4) 0.7664(4) 0.0227(14) Uani 1 1 d . . . . .
H12 H 0.4924 0.5268 0.7453 0.027 Uiso 1 1 calc R . . . .
C42 C 0.1095(5) 1.0328(4) 0.9665(4) 0.0237(14) Uani 1 1 d . . . . .
H42A H 0.0307 1.0245 0.9541 0.035 Uiso 1 1 calc GR . . . .
H42B H 0.1379 1.0898 1.0068 0.035 Uiso 1 1 calc GR . . . .
H42C H 0.1424 0.9826 0.9846 0.035 Uiso 1 1 calc GR . . . .
C2 C 1.0719(5) 0.3280(4) 0.8124(4) 0.0222(13) Uani 1 1 d . . . . .
H2A H 1.0290 0.2835 0.7637 0.027 Uiso 1 1 calc R . . . .
H2B H 1.0703 0.3035 0.8551 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5733(6) 0.1524(5) 0.6335(4) 0.0312(16) Uani 1 1 d . . . . .
H26A H 0.5132 0.1879 0.6412 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.5781 0.1042 0.6586 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.5606 0.1258 0.5783 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.6966(5) 0.5696(4) 0.8786(4) 0.0171(12) Uani 1 1 d . . . . .
C8 C 0.8428(5) 0.6899(4) 0.9446(4) 0.0242(14) Uani 1 1 d . . . . .
H8A H 0.8842 0.7006 0.9999 0.029 Uiso 1 1 calc R . . . .
H8B H 0.8874 0.7156 0.9200 0.029 Uiso 1 1 calc R . . . .
C56 C 0.1817(5) 1.0599(4) 0.6698(4) 0.0226(14) Uani 1 1 d . . . . .
H56 H 0.1948 1.0743 0.7266 0.027 Uiso 1 1 calc R . . . .
C50 C 0.1354(6) 0.8234(5) 0.5218(4) 0.0321(16) Uani 1 1 d . . . . .
H50 H 0.1209 0.7997 0.4679 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4642(6) 0.8814(5) 0.6774(4) 0.0280(15) Uani 1 1 d . . . . .
H32A H 0.4600 0.8215 0.6415 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.5061 0.9251 0.6654 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.3910 0.8999 0.6724 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.4153(5) 0.5004(5) 0.8196(4) 0.0267(15) Uani 1 1 d . . . . .
H14A H 0.4020 0.4485 0.8369 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.3462 0.5176 0.7907 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.4522 0.5513 0.8644 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.7796(6) 0.6166(5) 0.6940(5) 0.0342(17) Uani 1 1 d . . . . .
H28A H 0.8428 0.5908 0.7215 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.7805 0.6801 0.7221 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.7817 0.6123 0.6421 0.051 Uiso 1 1 calc GR . . . .
C51 C 0.1445(6) 0.7655(5) 0.5686(4) 0.0303(16) Uani 1 1 d . . . . .
H51 H 0.1367 0.7021 0.5454 0.036 Uiso 1 1 calc R . . . .
C43 C 0.0722(6) 1.1032(4) 0.8535(4) 0.0293(15) Uani 1 1 d . . . . .
H43A H 0.0904 1.1024 0.8071 0.044 Uiso 1 1 calc GR . . . .
H43B H 0.0902 1.1641 0.8895 0.044 Uiso 1 1 calc GR . . . .
H43C H -0.0055 1.0860 0.8395 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.1483(6) 0.9184(5) 0.5570(4) 0.0278(15) Uani 1 1 d . . . . .
H49 H 0.1430 0.9579 0.5258 0.033 Uiso 1 1 calc R . . . .
C27 C 0.6738(5) 0.5631(4) 0.6881(4) 0.0243(14) Uani 1 1 d . . . . .
H27 H 0.6743 0.5676 0.7417 0.029 Uiso 1 1 calc R . . . .
C3 C 0.9671(6) 0.4000(5) 0.6755(4) 0.0307(15) Uani 1 1 d . . . . .
H3A H 0.9622 0.4362 0.6396 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.8943 0.3755 0.6692 0.046 Uiso 1 1 calc GR . . . .
H3C H 1.0117 0.3502 0.6646 0.046 Uiso 1 1 calc GR . . . .
C45 C -0.0828(5) 0.8800(5) 0.8256(4) 0.0268(14) Uani 1 1 d . . . . .
H45A H -0.0469 0.8566 0.8691 0.040 Uiso 1 1 calc GR . . . .
H45B H -0.1533 0.8455 0.7964 0.040 Uiso 1 1 calc GR . . . .
H45C H -0.0933 0.9438 0.8449 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.7790(6) 0.1602(5) 0.6581(4) 0.0326(16) Uani 1 1 d . . . . .
H25A H 0.7666 0.1335 0.6029 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.7845 0.1121 0.6833 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.8464 0.2001 0.6807 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.6555(6) 0.4381(5) 0.5627(4) 0.0310(16) Uani 1 1 d . . . . .
H20 H 0.6487 0.4846 0.5381 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6517(6) 0.3496(5) 0.5199(4) 0.0380(18) Uani 1 1 d . . . . .
H21 H 0.6424 0.3359 0.4664 0.046 Uiso 1 1 calc R . . . .
C10 C 0.6417(5) 0.6573(4) 0.9003(4) 0.0257(14) Uani 1 1 d . . . . .
H10A H 0.5880 0.6671 0.8541 0.031 Uiso 1 1 calc R . . . .
H10B H 0.6048 0.6547 0.9382 0.031 Uiso 1 1 calc R . . . .
C54 C 0.2835(6) 0.6799(5) 0.6975(5) 0.0396(19) Uani 1 1 d . . . . .
H54A H 0.2796 0.6441 0.6454 0.059 Uiso 1 1 calc GR . . . .
H54B H 0.2914 0.6400 0.7306 0.059 Uiso 1 1 calc GR . . . .
H54C H 0.3460 0.7253 0.7183 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.2817(6) 1.1028(5) 0.6581(4) 0.0327(16) Uani 1 1 d . . . . .
H58A H 0.3461 1.0731 0.6782 0.049 Uiso 1 1 calc GR . . . .
H58B H 0.2935 1.1674 0.6856 0.049 Uiso 1 1 calc GR . . . .
H58C H 0.2682 1.0948 0.6030 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.0773(6) 1.1031(5) 0.6350(4) 0.0325(16) Uani 1 1 d . . . . .
H57A H 0.0638 1.0919 0.5795 0.049 Uiso 1 1 calc GR . . . .
H57B H 0.0869 1.1684 0.6599 0.049 Uiso 1 1 calc GR . . . .
H57C H 0.0155 1.0763 0.6435 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.4325(5) 0.3909(5) 0.6953(4) 0.0340(17) Uani 1 1 d . . . . .
H13A H 0.4789 0.3759 0.6625 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.3623 0.4055 0.6657 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.4217 0.3391 0.7136 0.051 Uiso 1 1 calc GR . . . .
C46 C -0.0677(6) 0.9077(6) 0.7022(4) 0.0372(18) Uani 1 1 d . . . . .
H46A H -0.0717 0.9729 0.7212 0.056 Uiso 1 1 calc GR . . . .
H46B H -0.1411 0.8774 0.6761 0.056 Uiso 1 1 calc GR . . . .
H46C H -0.0263 0.8963 0.6659 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.0775(7) 0.6551(5) 0.6627(5) 0.0401(19) Uani 1 1 d . . . . .
H55A H 0.0105 0.6853 0.6568 0.060 Uiso 1 1 calc GR . . . .
H55B H 0.0835 0.6194 0.6989 0.060 Uiso 1 1 calc GR . . . .
H55C H 0.0762 0.6152 0.6125 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.5723(6) 0.6077(5) 0.6490(5) 0.0382(18) Uani 1 1 d . . . . .
H29A H 0.5732 0.6086 0.5979 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.5740 0.6697 0.6808 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.5062 0.5728 0.6439 0.057 Uiso 1 1 calc GR . . . .
C38 C 0.2364(6) 0.7241(7) 0.9375(7) 0.057(3) Uani 1 1 d . . . . .
H38A H 0.2279 0.6626 0.9017 0.068 Uiso 1 1 calc R . . . .
H38B H 0.2353 0.7185 0.9879 0.068 Uiso 1 1 calc R . . . .
C9 C 0.7352(6) 0.7323(5) 0.9352(7) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.7279 0.7718 0.9011 0.073 Uiso 1 1 calc R . . . .
H9B H 0.7330 0.7696 0.9860 0.073 Uiso 1 1 calc R . . . .
C60 C -0.2801(8) 0.7826(7) 0.5074(5) 0.055(2) Uani 1 1 d . . . . .
H60A H -0.3128 0.7836 0.4533 0.066 Uiso 1 1 calc R . . . .
H60B H -0.2157 0.8272 0.5320 0.066 Uiso 1 1 calc R . . . .
C61 C -0.1616(8) 0.6662(8) 0.4765(6) 0.063(3) Uani 1 1 d . . . . .
H61A H -0.0933 0.7030 0.5106 0.075 Uiso 1 1 calc R . . . .
H61B H -0.1802 0.6784 0.4258 0.075 Uiso 1 1 calc R . . . .
C62 C -0.1477(9) 0.5693(8) 0.4673(8) 0.082(4) Uani 1 1 d . . . . .
H62A H -0.1007 0.5495 0.4355 0.123 Uiso 1 1 calc GR . . . .
H62B H -0.2185 0.5342 0.4422 0.123 Uiso 1 1 calc GR . . . .
H62C H -0.1147 0.5598 0.5180 0.123 Uiso 1 1 calc GR . . . .
C59 C -0.3603(8) 0.8042(9) 0.5501(6) 0.073(3) Uani 1 1 d . . . . .
H59A H -0.4237 0.7598 0.5248 0.109 Uiso 1 1 calc GR . . . .
H59B H -0.3827 0.8647 0.5502 0.109 Uiso 1 1 calc GR . . . .
H59C H -0.3270 0.8022 0.6032 0.109 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
Co2 Cl2 2.2643(15) . ?
Co2 N6 2.163(5) . ?
Co2 N4 1.951(4) . ?
Co2 N5 2.021(5) . ?
Co1 Cl1 2.2632(15) . ?
Co1 N2 2.027(5) . ?
Co1 N3 2.161(5) . ?
Co1 N1 1.943(5) . ?
P2 N5 1.624(5) . ?
P2 C40 1.754(6) . ?
P2 C44 1.846(6) . ?
P2 C41 1.832(6) . ?
P1 N2 1.627(5) . ?
P1 C15 1.839(6) . ?
P1 C12 1.844(6) . ?
P1 C11 1.755(6) . ?
N6 C34 1.494(7) . ?
N6 C31 1.497(7) . ?
N6 C33 1.496(8) . ?
N4 C36 1.350(7) . ?
N4 C35 1.471(7) . ?
N2 C18 1.431(8) . ?
N3 C5 1.497(8) . ?
N3 C4 1.498(7) . ?
N3 C2 1.489(8) . ?
N1 C7 1.345(8) . ?
N1 C6 1.470(7) . ?
N5 C47 1.429(8) . ?
C7 C11 1.396(8) . ?
C7 C8 1.518(8) . ?
C47 C52 1.426(9) . ?
C47 C48 1.422(8) . ?
C24 H24 0.9800 . ?
C24 C23 1.529(8) . ?
C24 C26 1.544(9) . ?
C24 C25 1.530(9) . ?
C18 C23 1.431(9) . ?
C18 C19 1.419(8) . ?
C36 C40 1.384(8) . ?
C36 C37 1.502(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(8) . ?
C52 C53 1.513(9) . ?
C52 C51 1.378(9) . ?
C53 H53 0.9800 . ?
C53 C54 1.530(10) . ?
C53 C55 1.542(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.521(8) . ?
C40 C39 1.526(8) . ?
C23 C22 1.377(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.521(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 C3 1.509(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.523(8) . ?
O1 C60 1.460(11) . ?
O1 C61 1.443(11) . ?
C19 C27 1.519(9) . ?
C19 C20 1.432(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.529(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.502(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C15 1.524(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.507(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(10) . ?
C15 H15 0.9800 . ?
C44 H44 0.9800 . ?
C44 C45 1.542(9) . ?
C44 C46 1.532(9) . ?
C41 H41 0.9800 . ?
C41 C42 1.539(8) . ?
C41 C43 1.522(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.505(9) . ?
C48 C56 1.524(8) . ?
C48 C49 1.375(9) . ?
C12 H12 0.9800 . ?
C12 C14 1.534(9) . ?
C12 C13 1.542(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 C10 1.517(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.498(10) . ?
C56 H56 0.9800 . ?
C56 C58 1.530(9) . ?
C56 C57 1.526(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(10) . ?
C50 C49 1.394(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.530(9) . ?
C51 H51 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C49 H49 0.9300 . ?
C27 H27 0.9800 . ?
C27 C29 1.536(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.353(11) . ?
C21 H21 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.501(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C59 1.463(14) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.447(15) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

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
N6 Co2 Cl2 101.40(13) . . ?
N4 Co2 Cl2 127.93(15) . . ?
N4 Co2 N6 84.71(19) . . ?
N4 Co2 N5 98.01(19) . . ?
N5 Co2 Cl2 112.13(14) . . ?
N5 Co2 N6 133.62(19) . . ?
N2 Co1 Cl1 112.74(14) . . ?
N2 Co1 N3 132.64(19) . . ?
N3 Co1 Cl1 101.43(13) . . ?
N1 Co1 Cl1 127.91(15) . . ?
N1 Co1 N2 98.0(2) . . ?
N1 Co1 N3 84.8(2) . . ?
N5 P2 C40 112.1(3) . . ?
N5 P2 C44 113.3(3) . . ?
N5 P2 C41 105.2(3) . . ?
C40 P2 C44 108.1(3) . . ?
C40 P2 C41 106.8(3) . . ?
C41 P2 C44 111.1(3) . . ?
N2 P1 C15 105.4(3) . . ?
N2 P1 C12 113.4(3) . . ?
N2 P1 C11 112.8(3) . . ?
C15 P1 C12 110.9(3) . . ?
C11 P1 C15 106.4(3) . . ?
C11 P1 C12 107.7(3) . . ?
C34 N6 Co2 96.9(3) . . ?
C34 N6 C31 109.7(5) . . ?
C34 N6 C33 109.6(4) . . ?
C31 N6 Co2 112.4(3) . . ?
C33 N6 Co2 115.0(4) . . ?
C33 N6 C31 112.1(5) . . ?
C36 N4 Co2 126.4(4) . . ?
C36 N4 C35 117.7(5) . . ?
C35 N4 Co2 113.7(4) . . ?
P1 N2 Co1 107.8(3) . . ?
C18 N2 Co1 118.9(4) . . ?
C18 N2 P1 130.1(4) . . ?
C5 N3 Co1 96.7(3) . . ?
C5 N3 C4 109.7(5) . . ?
C4 N3 Co1 115.3(4) . . ?
C2 N3 Co1 112.6(3) . . ?
C2 N3 C5 109.6(5) . . ?
C2 N3 C4 111.8(5) . . ?
C7 N1 Co1 127.0(4) . . ?
C7 N1 C6 117.7(5) . . ?
C6 N1 Co1 113.6(4) . . ?
P2 N5 Co2 108.3(3) . . ?
C47 N5 Co2 119.9(4) . . ?
C47 N5 P2 128.9(4) . . ?
N1 C7 C11 126.7(5) . . ?
N1 C7 C8 123.7(5) . . ?
C11 C7 C8 109.6(5) . . ?
C52 C47 N5 123.8(5) . . ?
C48 C47 N5 117.8(5) . . ?
C48 C47 C52 118.3(5) . . ?
C23 C24 H24 108.3 . . ?
C23 C24 C26 110.4(5) . . ?
C23 C24 C25 111.3(5) . . ?
C26 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 110.0(5) . . ?
N2 C18 C23 117.5(5) . . ?
C19 C18 N2 123.4(5) . . ?
C19 C18 C23 118.9(5) . . ?
N4 C36 C40 126.5(5) . . ?
N4 C36 C37 123.3(5) . . ?
C40 C36 C37 110.1(5) . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 C6 111.8(5) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C47 C52 C53 123.2(6) . . ?
C51 C52 C47 119.4(6) . . ?
C51 C52 C53 117.3(6) . . ?
C52 C53 H53 107.3 . . ?
C52 C53 C54 112.3(6) . . ?
C52 C53 C55 113.0(6) . . ?
C54 C53 H53 107.3 . . ?
C54 C53 C55 109.4(6) . . ?
C55 C53 H53 107.3 . . ?
N6 C34 H34A 109.2 . . ?
N6 C34 H34B 109.2 . . ?
N6 C34 C35 112.3(5) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C36 C40 P2 122.3(4) . . ?
C36 C40 C39 110.9(5) . . ?
C39 C40 P2 126.6(4) . . ?
C18 C23 C24 121.3(5) . . ?
C22 C23 C24 119.1(6) . . ?
C22 C23 C18 119.7(6) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
N4 C35 C34 108.0(4) . . ?
N4 C35 H35A 110.1 . . ?
N4 C35 H35B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
N1 C6 C5 108.3(5) . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N3 C4 C3 114.1(5) . . ?
N6 C31 H31A 108.2 . . ?
N6 C31 H31B 108.2 . . ?
N6 C31 C30 116.4(5) . . ?
H31A C31 H31B 107.4 . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
C61 O1 C60 110.7(7) . . ?
C18 C19 C27 124.3(6) . . ?
C18 C19 C20 118.3(6) . . ?
C20 C19 C27 117.4(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C40 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C38 C39 C40 103.9(5) . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
N6 C33 H33A 108.8 . . ?
N6 C33 H33B 108.8 . . ?
N6 C33 C32 113.9(5) . . ?
H33A C33 H33B 107.7 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(7) . . ?
C21 C22 H22 119.3 . . ?
P1 C15 H15 105.2 . . ?
C16 C15 P1 114.2(4) . . ?
C16 C15 C17 112.1(5) . . ?
C16 C15 H15 105.2 . . ?
C17 C15 P1 113.8(4) . . ?
C17 C15 H15 105.2 . . ?
P2 C44 H44 106.8 . . ?
C45 C44 P2 113.1(4) . . ?
C45 C44 H44 106.8 . . ?
C46 C44 P2 113.6(4) . . ?
C46 C44 H44 106.8 . . ?
C46 C44 C45 109.4(5) . . ?
P2 C41 H41 105.5 . . ?
C42 C41 P2 113.7(4) . . ?
C42 C41 H41 105.5 . . ?
C43 C41 P2 114.4(4) . . ?
C43 C41 H41 105.5 . . ?
C43 C41 C42 111.4(5) . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C36 C37 C38 105.3(5) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C47 C48 C56 122.2(5) . . ?
C49 C48 C47 119.6(6) . . ?
C49 C48 C56 118.2(5) . . ?
P1 C12 H12 106.5 . . ?
C14 C12 P1 112.9(4) . . ?
C14 C12 H12 106.5 . . ?
C14 C12 C13 110.5(5) . . ?
C13 C12 P1 113.3(4) . . ?
C13 C12 H12 106.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C2 C1 116.8(5) . . ?
N3 C2 H2A 108.1 . . ?
N3 C2 H2B 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C11 P1 121.5(5) . . ?
C7 C11 C10 110.9(5) . . ?
C10 C11 P1 127.3(4) . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 C7 105.2(5) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C48 C56 H56 107.6 . . ?
C48 C56 C58 111.5(6) . . ?
C48 C56 C57 111.9(5) . . ?
C58 C56 H56 107.6 . . ?
C57 C56 H56 107.6 . . ?
C57 C56 C58 110.4(5) . . ?
C51 C50 H50 120.7 . . ?
C51 C50 C49 118.7(6) . . ?
C49 C50 H50 120.7 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C52 C51 H51 118.9 . . ?
C50 C51 C52 122.2(6) . . ?
C50 C51 H51 118.9 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C49 C50 121.8(6) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C19 C27 C28 111.2(6) . . ?
C19 C27 H27 107.9 . . ?
C19 C27 C29 112.0(6) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 109.8(5) . . ?
C29 C27 H27 107.9 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C9 C10 C11 104.4(5) . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C38 C37 108.8(6) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C8 C9 C10 109.3(6) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O1 C60 H60A 110.5 . . ?
O1 C60 H60B 110.5 . . ?
O1 C60 C59 106.4(8) . . ?
H60A C60 H60B 108.6 . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
O1 C61 H61A 109.9 . . ?
O1 C61 H61B 109.9 . . ?
O1 C61 C62 108.8(9) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
Co2 N6 C34 C35 51.6(5) . . . . ?
Co2 N6 C31 C30 173.9(5) . . . . ?
Co2 N6 C33 C32 70.0(6) . . . . ?
Co2 N4 C36 C40 -10.7(9) . . . . ?
Co2 N4 C36 C37 170.3(5) . . . . ?
Co2 N4 C35 C34 13.5(6) . . . . ?
Co2 N5 C47 C52 101.2(6) . . . . ?
Co2 N5 C47 C48 -75.7(6) . . . . ?
Co1 N2 C18 C23 75.0(6) . . . . ?
Co1 N2 C18 C19 -101.2(6) . . . . ?
Co1 N3 C5 C6 -51.9(5) . . . . ?
Co1 N3 C4 C3 -72.2(6) . . . . ?
Co1 N3 C2 C1 -173.1(5) . . . . ?
Co1 N1 C7 C11 8.0(9) . . . . ?
Co1 N1 C7 C8 -171.2(4) . . . . ?
Co1 N1 C6 C5 -12.4(6) . . . . ?
P2 N5 C47 C52 -57.0(8) . . . . ?
P2 N5 C47 C48 126.1(5) . . . . ?
P2 C40 C39 C38 166.9(6) . . . . ?
P1 N2 C18 C23 -127.7(5) . . . . ?
P1 N2 C18 C19 56.1(8) . . . . ?
P1 C11 C10 C9 -168.4(6) . . . . ?
N6 C34 C35 N4 -47.1(7) . . . . ?
N4 C36 C40 P2 7.7(9) . . . . ?
N4 C36 C40 C39 -178.3(6) . . . . ?
N4 C36 C37 C38 -175.4(7) . . . . ?
N2 P1 C15 C16 162.7(4) . . . . ?
N2 P1 C15 C17 -66.9(5) . . . . ?
N2 P1 C12 C14 163.2(4) . . . . ?
N2 P1 C12 C13 36.7(6) . . . . ?
N2 P1 C11 C7 -31.1(6) . . . . ?
N2 P1 C11 C10 142.0(5) . . . . ?
N2 C18 C23 C24 4.2(8) . . . . ?
N2 C18 C23 C22 -175.8(5) . . . . ?
N2 C18 C19 C27 -3.7(9) . . . . ?
N2 C18 C19 C20 176.5(6) . . . . ?
N3 C5 C6 N1 46.7(7) . . . . ?
N1 C7 C11 P1 -6.0(9) . . . . ?
N1 C7 C11 C10 179.9(6) . . . . ?
N1 C7 C8 C9 175.3(7) . . . . ?
N5 P2 C40 C36 30.6(6) . . . . ?
N5 P2 C40 C39 -142.4(5) . . . . ?
N5 P2 C44 C45 -164.2(4) . . . . ?
N5 P2 C44 C46 -38.7(6) . . . . ?
N5 P2 C41 C42 -163.0(4) . . . . ?
N5 P2 C41 C43 67.5(5) . . . . ?
N5 C47 C52 C53 -0.1(9) . . . . ?
N5 C47 C52 C51 -178.2(6) . . . . ?
N5 C47 C48 C56 -1.8(9) . . . . ?
N5 C47 C48 C49 178.3(6) . . . . ?
C7 N1 C6 C5 -178.6(5) . . . . ?
C7 C11 C10 C9 5.3(8) . . . . ?
C7 C8 C9 C10 7.4(10) . . . . ?
C47 C52 C53 C54 -109.2(7) . . . . ?
C47 C52 C53 C55 126.4(7) . . . . ?
C47 C52 C51 C50 0.4(10) . . . . ?
C47 C48 C56 C58 117.3(6) . . . . ?
C47 C48 C56 C57 -118.5(7) . . . . ?
C47 C48 C49 C50 -0.2(10) . . . . ?
C24 C23 C22 C21 178.7(6) . . . . ?
C18 C23 C22 C21 -1.2(10) . . . . ?
C18 C19 C27 C28 111.2(7) . . . . ?
C18 C19 C27 C29 -125.5(7) . . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
C36 N4 C35 C34 177.8(5) . . . . ?
C36 C40 C39 C38 -6.7(8) . . . . ?
C36 C37 C38 C39 -9.7(10) . . . . ?
C5 N3 C4 C3 179.9(5) . . . . ?
C5 N3 C2 C1 -66.7(7) . . . . ?
C52 C47 C48 C56 -178.9(5) . . . . ?
C52 C47 C48 C49 1.2(9) . . . . ?
C53 C52 C51 C50 -177.8(6) . . . . ?
C34 N6 C31 C30 67.2(7) . . . . ?
C34 N6 C33 C32 177.9(5) . . . . ?
C40 P2 N5 Co2 -56.4(3) . . . . ?
C40 P2 N5 C47 103.8(5) . . . . ?
C40 P2 C44 C45 70.9(5) . . . . ?
C40 P2 C44 C46 -163.6(5) . . . . ?
C40 P2 C41 C42 -43.7(5) . . . . ?
C40 P2 C41 C43 -173.2(4) . . . . ?
C40 C36 C37 C38 5.5(8) . . . . ?
C40 C39 C38 C37 10.0(10) . . . . ?
C23 C18 C19 C27 -179.9(6) . . . . ?
C23 C18 C19 C20 0.4(9) . . . . ?
C23 C22 C21 C20 1.0(11) . . . . ?
C35 N4 C36 C40 -172.7(6) . . . . ?
C35 N4 C36 C37 8.3(9) . . . . ?
C6 N1 C7 C11 172.2(6) . . . . ?
C6 N1 C7 C8 -7.0(8) . . . . ?
C4 N3 C5 C6 68.0(6) . . . . ?
C4 N3 C2 C1 55.1(7) . . . . ?
C31 N6 C34 C35 168.5(5) . . . . ?
C31 N6 C33 C32 -60.0(7) . . . . ?
C19 C18 C23 C24 -179.4(5) . . . . ?
C19 C18 C23 C22 0.5(9) . . . . ?
C19 C20 C21 C22 0.0(11) . . . . ?
C33 N6 C34 C35 -68.1(6) . . . . ?
C33 N6 C31 C30 -54.8(7) . . . . ?
C15 P1 N2 Co1 -59.4(3) . . . . ?
C15 P1 N2 C18 141.4(5) . . . . ?
C15 P1 C12 C14 44.9(5) . . . . ?
C15 P1 C12 C13 -81.7(5) . . . . ?
C15 P1 C11 C7 84.0(5) . . . . ?
C15 P1 C11 C10 -102.9(6) . . . . ?
C44 P2 N5 Co2 -179.1(2) . . . . ?
C44 P2 N5 C47 -18.9(6) . . . . ?
C44 P2 C40 C36 156.2(5) . . . . ?
C44 P2 C40 C39 -16.8(6) . . . . ?
C44 P2 C41 C42 74.0(5) . . . . ?
C44 P2 C41 C43 -55.5(5) . . . . ?
C41 P2 N5 Co2 59.4(3) . . . . ?
C41 P2 N5 C47 -140.5(5) . . . . ?
C41 P2 C40 C36 -84.2(6) . . . . ?
C41 P2 C40 C39 102.9(6) . . . . ?
C41 P2 C44 C45 -46.0(5) . . . . ?
C41 P2 C44 C46 79.5(6) . . . . ?
C37 C36 C40 P2 -173.1(4) . . . . ?
C37 C36 C40 C39 0.8(7) . . . . ?
C48 C47 C52 C53 176.8(6) . . . . ?
C48 C47 C52 C51 -1.3(9) . . . . ?
C12 P1 N2 Co1 179.1(2) . . . . ?
C12 P1 N2 C18 19.9(6) . . . . ?
C12 P1 C15 C16 -74.2(5) . . . . ?
C12 P1 C15 C17 56.2(5) . . . . ?
C12 P1 C11 C7 -157.1(5) . . . . ?
C12 P1 C11 C10 16.1(6) . . . . ?
C2 N3 C5 C6 -168.8(5) . . . . ?
C2 N3 C4 C3 58.2(7) . . . . ?
C26 C24 C23 C18 115.2(6) . . . . ?
C26 C24 C23 C22 -64.8(8) . . . . ?
C11 P1 N2 Co1 56.2(3) . . . . ?
C11 P1 N2 C18 -103.0(5) . . . . ?
C11 P1 C15 C16 42.7(5) . . . . ?
C11 P1 C15 C17 173.1(4) . . . . ?
C11 P1 C12 C14 -71.1(5) . . . . ?
C11 P1 C12 C13 162.3(5) . . . . ?
C11 C7 C8 C9 -4.1(8) . . . . ?
C11 C10 C9 C8 -7.8(10) . . . . ?
C8 C7 C11 P1 173.3(4) . . . . ?
C8 C7 C11 C10 -0.8(7) . . . . ?
C56 C48 C49 C50 179.9(6) . . . . ?
C51 C52 C53 C54 68.9(8) . . . . ?
C51 C52 C53 C55 -55.4(8) . . . . ?
C51 C50 C49 C48 -0.7(11) . . . . ?
C49 C48 C56 C58 -62.8(8) . . . . ?
C49 C48 C56 C57 61.4(8) . . . . ?
C49 C50 C51 C52 0.6(11) . . . . ?
C27 C19 C20 C21 179.6(6) . . . . ?
C25 C24 C23 C18 -122.4(6) . . . . ?
C25 C24 C23 C22 57.7(8) . . . . ?
C20 C19 C27 C28 -69.1(7) . . . . ?
C20 C19 C27 C29 54.3(8) . . . . ?
C60 O1 C61 C62 -169.5(8) . . . . ?
C61 O1 C60 C59 -174.2(7) . . . . ?

_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_mf1346
_database_code_depnum_ccdc_archive 'CCDC 1522308'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H42 Co N3 P Si'
_chemical_formula_sum            'C20 H42 Co N3 P Si'
_chemical_formula_weight         442.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   12.8978(12)
_cell_length_b                   10.1985(10)
_cell_length_c                   18.5025(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.622(3)
_cell_angle_gamma                90
_cell_volume                     2319.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.17
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0606 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         44.214
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                13012
_reflns_number_total             17933
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         17933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.018
_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)+(0.0341P)²+0.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C8(H8a,H8b), C20(H20a,H20b), C4(H4a,H4b), C5(H5a,H5b), C2(H2a,
 H2b), C10(H10a,H10b), C9(H9a,H9b)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C1(H1a,H1b,H1c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C17(H17a,H17b,H17c), C16(H16a,H16b,H16c), C3(H3a,
 H3b,H3c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.24131(2) 0.06001(2) 0.04867(2) 0.00841(2) Uani 1 1 d . . . . .
P1 P 0.28431(2) 0.23905(2) 0.19668(2) 0.00905(3) Uani 1 1 d . . . . .
Si1 Si 0.26135(2) 0.31694(2) 0.02981(2) 0.01056(4) Uani 1 1 d . . . . .
N1 N 0.21714(6) -0.05201(6) 0.12641(3) 0.01126(10) Uani 1 1 d . . . . .
C7 C 0.23389(6) -0.02533(7) 0.19988(4) 0.00970(10) Uani 1 1 d . . . . .
N2 N 0.25878(6) 0.22309(6) 0.10729(3) 0.01146(10) Uani 1 1 d . . . . .
N3 N 0.20685(5) -0.10219(6) -0.01672(3) 0.01023(9) Uani 1 1 d . . . . .
C12 C 0.19521(6) 0.35853(7) 0.22309(4) 0.01176(11) Uani 1 1 d . . . . .
H12 H 0.2104 0.3543 0.2782 0.014 Uiso 1 1 calc R . . . .
C11 C 0.26665(7) 0.09152(7) 0.23850(4) 0.01227(12) Uani 1 1 d . . . . .
C6 C 0.17562(7) -0.18254(8) 0.10028(4) 0.01521(13) Uani 1 1 d . . . . .
H6A H 0.1194 -0.2079 0.1224 0.018 Uiso 1 1 calc R . . . .
H6B H 0.2338 -0.2467 0.1146 0.018 Uiso 1 1 calc R . . . .
C8 C 0.21159(7) -0.12565(7) 0.25462(4) 0.01231(11) Uani 1 1 d . . . . .
H8A H 0.2443 -0.2096 0.2499 0.015 Uiso 1 1 calc R . . . .
H8B H 0.1340 -0.1377 0.2452 0.015 Uiso 1 1 calc R . . . .
C15 C 0.42257(7) 0.30343(8) 0.23880(5) 0.01471(13) Uani 1 1 d . . . . .
H15 H 0.4283 0.3833 0.2109 0.018 Uiso 1 1 calc R . . . .
C20 C 0.28200(7) 0.17783(8) -0.02586(4) 0.01367(12) Uani 1 1 d . . . . .
H20A H 0.3565 0.1674 -0.0264 0.016 Uiso 1 1 calc R . . . .
H20B H 0.2315 0.1745 -0.0768 0.016 Uiso 1 1 calc R . . . .
C4 C 0.30567(7) -0.18696(8) -0.00391(5) 0.01593(14) Uani 1 1 d . . . . .
H4A H 0.2820 -0.2748 -0.0214 0.019 Uiso 1 1 calc R . . . .
H4B H 0.3418 -0.1920 0.0502 0.019 Uiso 1 1 calc R . . . .
C19 C 0.36970(7) 0.44754(8) 0.05273(5) 0.01673(14) Uani 1 1 d . . . . .
H19A H 0.3535 0.5114 0.0859 0.025 Uiso 1 1 calc GR . . . .
H19B H 0.3718 0.4895 0.0067 0.025 Uiso 1 1 calc GR . . . .
H19C H 0.4391 0.4083 0.0773 0.025 Uiso 1 1 calc GR . . . .
C5 C 0.12945(7) -0.17433(8) 0.01465(4) 0.01392(12) Uani 1 1 d . . . . .
H5A H 0.1176 -0.2619 -0.0067 0.017 Uiso 1 1 calc R . . . .
H5B H 0.0600 -0.1291 0.0010 0.017 Uiso 1 1 calc R . . . .
C2 C 0.15601(6) -0.08385(8) -0.09986(4) 0.01341(12) Uani 1 1 d . . . . .
H2A H 0.1387 -0.1693 -0.1235 0.016 Uiso 1 1 calc R . . . .
H2B H 0.2086 -0.0428 -0.1206 0.016 Uiso 1 1 calc R . . . .
C10 C 0.26073(9) 0.08243(8) 0.31918(5) 0.02028(17) Uani 1 1 d . . . . .
H10A H 0.1938 0.1204 0.3233 0.024 Uiso 1 1 calc R . . . .
H10B H 0.3222 0.1260 0.3546 0.024 Uiso 1 1 calc R . . . .
C18 C 0.12766(7) 0.40104(9) -0.01508(5) 0.01790(14) Uani 1 1 d . . . . .
H18A H 0.0706 0.3369 -0.0289 0.027 Uiso 1 1 calc GR . . . .
H18B H 0.1307 0.4472 -0.0596 0.027 Uiso 1 1 calc GR . . . .
H18C H 0.1134 0.4620 0.0203 0.027 Uiso 1 1 calc GR . . . .
C1 C 0.05335(7) -0.00106(9) -0.12055(5) 0.01854(15) Uani 1 1 d . . . . .
H1A H 0.0304 0.0160 -0.1741 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.0678 0.0805 -0.0934 0.028 Uiso 1 1 calc GR . . . .
H1C H -0.0031 -0.0473 -0.1072 0.028 Uiso 1 1 calc GR . . . .
C13 C 0.07640(7) 0.31791(9) 0.18672(5) 0.01799(14) Uani 1 1 d . . . . .
H13A H 0.0611 0.3133 0.1327 0.027 Uiso 1 1 calc GR . . . .
H13B H 0.0294 0.3814 0.1989 0.027 Uiso 1 1 calc GR . . . .
H13C H 0.0643 0.2336 0.2058 0.027 Uiso 1 1 calc GR . . . .
C9 C 0.26416(9) -0.06601(8) 0.33304(4) 0.01862(15) Uani 1 1 d . . . . .
H9A H 0.3385 -0.0962 0.3541 0.022 Uiso 1 1 calc R . . . .
H9B H 0.2235 -0.0891 0.3676 0.022 Uiso 1 1 calc R . . . .
C14 C 0.21356(8) 0.49999(8) 0.20256(5) 0.01726(14) Uani 1 1 d . . . . .
H14A H 0.2874 0.5249 0.2280 0.026 Uiso 1 1 calc GR . . . .
H14B H 0.1650 0.5570 0.2180 0.026 Uiso 1 1 calc GR . . . .
H14C H 0.1999 0.5069 0.1487 0.026 Uiso 1 1 calc GR . . . .
C17 C 0.45282(9) 0.34081(12) 0.32294(5) 0.02514(19) Uani 1 1 d . . . . .
H17A H 0.3981 0.3979 0.3309 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.5218 0.3850 0.3376 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.4575 0.2630 0.3529 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.50407(8) 0.20517(11) 0.22515(7) 0.0268(2) Uani 1 1 d . . . . .
H16A H 0.5001 0.1248 0.2512 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.5762 0.2406 0.2439 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.4871 0.1884 0.1718 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.38824(8) -0.14252(11) -0.04234(7) 0.0264(2) Uani 1 1 d . . . . .
H3A H 0.3568 -0.1487 -0.0964 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.4515 -0.1975 -0.0264 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.4086 -0.0533 -0.0286 0.040 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
Co1 Si1 2.6663(3) . ?
Co1 N1 1.9347(7) . ?
Co1 N2 1.9610(6) . ?
Co1 N3 2.0180(6) . ?
Co1 C20 2.0146(8) . ?
P1 N2 1.5940(6) . ?
P1 C12 1.8396(8) . ?
P1 C11 1.7382(8) . ?
P1 C15 1.8377(8) . ?
Si1 N2 1.7324(7) . ?
Si1 C20 1.8195(8) . ?
Si1 C19 1.8836(9) . ?
Si1 C18 1.8792(9) . ?
N1 C7 1.3381(9) . ?
N1 C6 1.4615(10) . ?
C7 C11 1.3880(10) . ?
C7 C8 1.5271(10) . ?
N3 C4 1.4983(10) . ?
N3 C5 1.4919(10) . ?
N3 C2 1.4901(9) . ?
C12 H12 0.9800 . ?
C12 C13 1.5323(12) . ?
C12 C14 1.5285(11) . ?
C11 C10 1.5204(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.5167(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5295(11) . ?
C15 H15 0.9800 . ?
C15 C17 1.5340(12) . ?
C15 C16 1.5277(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.5178(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.5185(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.5339(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Si1 136.17(2) . . ?
N1 Co1 N2 96.14(3) . . ?
N1 Co1 N3 84.60(3) . . ?
N1 Co1 C20 174.31(3) . . ?
N2 Co1 Si1 40.485(19) . . ?
N2 Co1 N3 173.96(3) . . ?
N2 Co1 C20 82.11(3) . . ?
N3 Co1 Si1 137.70(2) . . ?
C20 Co1 Si1 43.00(2) . . ?
C20 Co1 N3 97.72(3) . . ?
N2 P1 C12 113.19(4) . . ?
N2 P1 C11 111.09(3) . . ?
N2 P1 C15 110.22(4) . . ?
C11 P1 C12 106.17(4) . . ?
C11 P1 C15 111.20(4) . . ?
C15 P1 C12 104.76(4) . . ?
N2 Si1 Co1 47.30(2) . . ?
N2 Si1 C20 94.61(3) . . ?
N2 Si1 C19 113.77(4) . . ?
N2 Si1 C18 111.90(4) . . ?
C20 Si1 Co1 49.04(3) . . ?
C20 Si1 C19 116.94(4) . . ?
C20 Si1 C18 112.19(4) . . ?
C19 Si1 Co1 139.48(3) . . ?
C18 Si1 Co1 113.20(3) . . ?
C18 Si1 C19 107.20(4) . . ?
C7 N1 Co1 128.49(5) . . ?
C7 N1 C6 116.84(6) . . ?
C6 N1 Co1 114.66(5) . . ?
N1 C7 C11 128.91(7) . . ?
N1 C7 C8 122.18(6) . . ?
C11 C7 C8 108.83(6) . . ?
P1 N2 Co1 127.85(4) . . ?
P1 N2 Si1 138.81(4) . . ?
Si1 N2 Co1 92.21(3) . . ?
C4 N3 Co1 110.84(5) . . ?
C5 N3 Co1 102.87(4) . . ?
C5 N3 C4 106.93(6) . . ?
C2 N3 Co1 117.66(5) . . ?
C2 N3 C4 108.86(6) . . ?
C2 N3 C5 109.05(6) . . ?
P1 C12 H12 107.7 . . ?
C13 C12 P1 109.05(5) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 P1 113.77(6) . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 110.83(7) . . ?
C7 C11 P1 125.06(6) . . ?
C7 C11 C10 110.81(7) . . ?
C10 C11 P1 122.83(6) . . ?
N1 C6 H6A 110.4 . . ?
N1 C6 H6B 110.4 . . ?
N1 C6 C5 106.49(6) . . ?
H6A C6 H6B 108.6 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C7 C8 C9 104.15(6) . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
P1 C15 H15 107.0 . . ?
C17 C15 P1 115.80(6) . . ?
C17 C15 H15 107.0 . . ?
C16 C15 P1 108.87(6) . . ?
C16 C15 H15 107.0 . . ?
C16 C15 C17 110.77(8) . . ?
Co1 C20 H20A 114.0 . . ?
Co1 C20 H20B 114.0 . . ?
Si1 C20 Co1 87.96(3) . . ?
Si1 C20 H20A 114.0 . . ?
Si1 C20 H20B 114.0 . . ?
H20A C20 H20B 111.2 . . ?
N3 C4 H4A 108.3 . . ?
N3 C4 H4B 108.3 . . ?
N3 C4 C3 115.94(7) . . ?
H4A C4 H4B 107.4 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C5 C6 109.66(6) . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C2 H2A 108.7 . . ?
N3 C2 H2B 108.7 . . ?
N3 C2 C1 114.06(7) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C11 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C11 C10 C9 102.52(7) . . ?
H10A C10 H10B 109.2 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 C10 104.59(6) . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Co1 Si1 N2 P1 167.59(9) . . . . ?
Co1 N1 C7 C11 4.24(12) . . . . ?
Co1 N1 C7 C8 -179.41(5) . . . . ?
Co1 N1 C6 C5 -18.35(8) . . . . ?
Co1 N3 C4 C3 -77.78(8) . . . . ?
Co1 N3 C5 C6 -49.07(7) . . . . ?
Co1 N3 C2 C1 -53.86(9) . . . . ?
P1 C11 C10 C9 -171.00(7) . . . . ?
N1 C7 C11 P1 5.23(13) . . . . ?
N1 C7 C11 C10 172.47(8) . . . . ?
N1 C7 C8 C9 168.17(7) . . . . ?
N1 C6 C5 N3 45.11(9) . . . . ?
C7 N1 C6 C5 161.92(7) . . . . ?
C7 C11 C10 C9 21.43(10) . . . . ?
C7 C8 C9 C10 27.54(9) . . . . ?
N2 P1 C12 C13 56.72(6) . . . . ?
N2 P1 C12 C14 -67.55(6) . . . . ?
N2 P1 C11 C7 -0.45(9) . . . . ?
N2 P1 C11 C10 -166.23(7) . . . . ?
N2 P1 C15 C17 172.25(7) . . . . ?
N2 P1 C15 C16 -62.20(7) . . . . ?
N2 Si1 C20 Co1 13.83(4) . . . . ?
C12 P1 N2 Co1 -132.53(5) . . . . ?
C12 P1 N2 Si1 63.24(8) . . . . ?
C12 P1 C11 C7 123.00(7) . . . . ?
C12 P1 C11 C10 -42.77(8) . . . . ?
C12 P1 C15 C17 50.18(8) . . . . ?
C12 P1 C15 C16 175.72(6) . . . . ?
C11 P1 N2 Co1 -13.19(6) . . . . ?
C11 P1 N2 Si1 -177.42(6) . . . . ?
C11 P1 C12 C13 -65.41(6) . . . . ?
C11 P1 C12 C14 170.32(6) . . . . ?
C11 P1 C15 C17 -64.10(8) . . . . ?
C11 P1 C15 C16 61.45(7) . . . . ?
C11 C7 C8 C9 -14.83(9) . . . . ?
C11 C10 C9 C8 -29.51(10) . . . . ?
C6 N1 C7 C11 -176.07(8) . . . . ?
C6 N1 C7 C8 0.28(11) . . . . ?
C8 C7 C11 P1 -171.51(6) . . . . ?
C8 C7 C11 C10 -4.27(9) . . . . ?
C15 P1 N2 Co1 110.52(5) . . . . ?
C15 P1 N2 Si1 -53.70(8) . . . . ?
C15 P1 C12 C13 176.83(6) . . . . ?
C15 P1 C12 C14 52.56(6) . . . . ?
C15 P1 C11 C7 -123.61(7) . . . . ?
C15 P1 C11 C10 70.62(8) . . . . ?
C20 Si1 N2 Co1 -14.21(4) . . . . ?
C20 Si1 N2 P1 153.38(7) . . . . ?
C4 N3 C5 C6 67.74(8) . . . . ?
C4 N3 C2 C1 179.03(7) . . . . ?
C19 Si1 N2 Co1 -136.37(4) . . . . ?
C19 Si1 N2 P1 31.22(8) . . . . ?
C19 Si1 C20 Co1 133.47(4) . . . . ?
C5 N3 C4 C3 170.81(7) . . . . ?
C5 N3 C2 C1 62.69(9) . . . . ?
C2 N3 C4 C3 53.13(9) . . . . ?
C2 N3 C5 C6 -174.70(6) . . . . ?
C18 Si1 N2 Co1 101.94(4) . . . . ?
C18 Si1 N2 P1 -90.47(8) . . . . ?
C18 Si1 C20 Co1 -102.09(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf1338
_database_code_depnum_ccdc_archive 'CCDC 1522309'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H86 Co N6 P2 Si2'
_chemical_formula_sum            'C40 H86 Co N6 P2 Si2'
_chemical_formula_weight         828.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   18.6761(9)
_cell_length_b                   10.0679(4)
_cell_length_c                   25.3409(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.5240(10)
_cell_angle_gamma                90
_cell_volume                     4734.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    90
_cell_measurement_theta_max      39.49
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9000.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            113854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         39.567
_diffrn_reflns_theta_min         1.097
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Brulker Apex DUO'
_diffrn_measurement_method       ?
_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                19178
_reflns_number_total             28474
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         28474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.2109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H28C(0.7) H28D(0.7) H28A(0.3) H28B(0.3) H31C(0.7) H31D(0.7)
 H31A(0.3) H31B(0.3) C30(0.7) H30A(0.7) H30B(0.7) C29(0.3) H29A(0.3) H29B(0.3)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C33(H33), C36(H36), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C26(H26A,H26B), C10(H10A,H10B), C24(H24A,H24B), C25(H25A,H25B),
 C6(H6A,H6B), C8(H8A,H8B), C22(H22A,H22B), C28(H28C,H28D), C28(H28A,H28B),
 C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C31(H31C,H31D), C31(H31A,H31B),
 C30(H30A,H30B), C29(H29A,H29B)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C39(H39A,H39B,H39C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C41(H41A,H41B,H41C), C19(H19A,H19B,H19C), C37(H37A,
 H37B,H37C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C),
 C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C),
  C40(H40A,H40B,H40C), C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.73117(2) 0.40279(2) 0.61975(2) 0.00714(3) Uani 1 1 d . . . . .
P1 P 0.57387(2) 0.30007(3) 0.63978(2) 0.00826(5) Uani 1 1 d . . . . .
P2 P 0.88926(2) 0.48828(3) 0.65097(2) 0.00933(5) Uani 1 1 d . . . . .
Si2 Si 0.77666(2) 0.61051(3) 0.71567(2) 0.01024(5) Uani 1 1 d . . . . .
Si1 Si 0.70339(2) 0.13803(3) 0.68213(2) 0.00970(5) Uani 1 1 d . . . . .
N2 N 0.65980(4) 0.27756(9) 0.65321(3) 0.00881(14) Uani 1 1 d . . . . .
N1 N 0.66492(5) 0.52967(9) 0.57878(4) 0.01085(15) Uani 1 1 d . . . . .
N4 N 0.79408(5) 0.30953(9) 0.57293(4) 0.01029(15) Uani 1 1 d . . . . .
N5 N 0.80918(4) 0.51131(9) 0.66806(4) 0.00954(14) Uani 1 1 d . . . . .
N6 N 0.77693(5) 0.24030(10) 0.42496(4) 0.01230(16) Uani 1 1 d . . . . .
N3 N 0.75500(5) 0.71655(10) 0.47560(4) 0.01581(18) Uani 1 1 d . . . . .
C7 C 0.59450(5) 0.53771(10) 0.58318(4) 0.00978(16) Uani 1 1 d . . . . .
C15 C 0.52862(6) 0.17349(11) 0.59479(4) 0.01248(18) Uani 1 1 d . . . . .
H15 H 0.4794 0.2088 0.5830 0.015 Uiso 1 1 calc R . . . .
C11 C 0.55148(5) 0.45153(10) 0.60882(4) 0.00974(16) Uani 1 1 d . . . . .
C33 C 0.95809(6) 0.53600(12) 0.70532(5) 0.01438(19) Uani 1 1 d . . . . .
H33 H 0.9426 0.6243 0.7181 0.017 Uiso 1 1 calc R . . . .
C27 C 0.85959(5) 0.26367(11) 0.59269(4) 0.01051(17) Uani 1 1 d . . . . .
C32 C 0.90567(5) 0.32426(11) 0.63203(4) 0.01175(18) Uani 1 1 d . . . . .
C9 C 0.47109(6) 0.60669(12) 0.56123(5) 0.01453(19) Uani 1 1 d . . . . .
H9A H 0.4542 0.5648 0.5267 0.017 Uiso 1 1 calc R . . . .
H9B H 0.4382 0.6807 0.5676 0.017 Uiso 1 1 calc R . . . .
C26 C 0.76339(5) 0.25386(11) 0.52184(4) 0.01210(18) Uani 1 1 d . . . . .
H26A H 0.7123 0.2811 0.5146 0.015 Uiso 1 1 calc R . . . .
H26B H 0.7650 0.1557 0.5238 0.015 Uiso 1 1 calc R . . . .
C10 C 0.47467(6) 0.50471(12) 0.60641(5) 0.01403(19) Uani 1 1 d . . . . .
H10A H 0.4661 0.5473 0.6403 0.017 Uiso 1 1 calc R . . . .
H10B H 0.4389 0.4329 0.5982 0.017 Uiso 1 1 calc R . . . .
C24 C 0.83092(6) 0.24612(12) 0.38742(5) 0.01497(19) Uani 1 1 d . . . . .
H24A H 0.8522 0.3362 0.3884 0.018 Uiso 1 1 calc R . . . .
H24B H 0.8068 0.2310 0.3511 0.018 Uiso 1 1 calc R . . . .
C17 C 0.51775(7) 0.03494(12) 0.61771(5) 0.0181(2) Uani 1 1 d . . . . .
H17A H 0.5648 -0.0060 0.6284 0.027 Uiso 1 1 calc GR . . . .
H17B H 0.4904 -0.0204 0.5907 0.027 Uiso 1 1 calc GR . . . .
H17C H 0.4911 0.0426 0.6487 0.027 Uiso 1 1 calc GR . . . .
C16 C 0.56759(6) 0.16475(12) 0.54484(5) 0.0158(2) Uani 1 1 d . . . . .
H16A H 0.5754 0.2544 0.5316 0.024 Uiso 1 1 calc GR . . . .
H16B H 0.5381 0.1138 0.5175 0.024 Uiso 1 1 calc GR . . . .
H16C H 0.6142 0.1205 0.5535 0.024 Uiso 1 1 calc GR . . . .
C25 C 0.80447(5) 0.30048(12) 0.47621(4) 0.01253(18) Uani 1 1 d . . . . .
H25A H 0.8007 0.3983 0.4732 0.015 Uiso 1 1 calc R . . . .
H25B H 0.8561 0.2776 0.4845 0.015 Uiso 1 1 calc R . . . .
C6 C 0.69881(6) 0.64335(11) 0.55517(4) 0.01213(18) Uani 1 1 d . . . . .
H6A H 0.7485 0.6541 0.5729 0.015 Uiso 1 1 calc R . . . .
H6B H 0.6716 0.7249 0.5617 0.015 Uiso 1 1 calc R . . . .
C8 C 0.54860(6) 0.65601(11) 0.56206(5) 0.01389(19) Uani 1 1 d . . . . .
H8A H 0.5592 0.6808 0.5259 0.017 Uiso 1 1 calc R . . . .
H8B H 0.5574 0.7339 0.5858 0.017 Uiso 1 1 calc R . . . .
C39 C 0.83345(6) 0.75876(12) 0.73965(5) 0.0169(2) Uani 1 1 d . . . . .
H39A H 0.8744 0.7290 0.7644 0.025 Uiso 1 1 calc GR . . . .
H39B H 0.8042 0.8211 0.7577 0.025 Uiso 1 1 calc GR . . . .
H39C H 0.8512 0.8030 0.7092 0.025 Uiso 1 1 calc GR . . . .
C18 C 0.65622(6) 0.04910(12) 0.73384(5) 0.0159(2) Uani 1 1 d . . . . .
H18A H 0.6466 0.1119 0.7617 0.024 Uiso 1 1 calc GR . . . .
H18B H 0.6870 -0.0229 0.7495 0.024 Uiso 1 1 calc GR . . . .
H18C H 0.6106 0.0121 0.7172 0.024 Uiso 1 1 calc GR . . . .
C20 C 0.79207(6) 0.18485(12) 0.71872(5) 0.0176(2) Uani 1 1 d . . . . .
H20A H 0.8205 0.2335 0.6949 0.026 Uiso 1 1 calc GR . . . .
H20B H 0.8181 0.1044 0.7315 0.026 Uiso 1 1 calc GR . . . .
H20C H 0.7842 0.2413 0.7491 0.026 Uiso 1 1 calc GR . . . .
C36 C 0.89924(6) 0.59105(11) 0.59212(4) 0.01285(18) Uani 1 1 d . . . . .
H36 H 0.8555 0.5709 0.5668 0.015 Uiso 1 1 calc R . . . .
C41 C 0.68581(6) 0.67719(12) 0.69101(5) 0.01472(19) Uani 1 1 d . . . . .
H41A H 0.6892 0.7313 0.6593 0.022 Uiso 1 1 calc GR . . . .
H41B H 0.6680 0.7320 0.7187 0.022 Uiso 1 1 calc GR . . . .
H41C H 0.6525 0.6033 0.6821 0.022 Uiso 1 1 calc GR . . . .
C19 C 0.72285(6) 0.01259(11) 0.63086(5) 0.0156(2) Uani 1 1 d . . . . .
H19A H 0.6782 -0.0333 0.6174 0.023 Uiso 1 1 calc GR . . . .
H19B H 0.7579 -0.0522 0.6469 0.023 Uiso 1 1 calc GR . . . .
H19C H 0.7426 0.0577 0.6015 0.023 Uiso 1 1 calc GR . . . .
C22 C 0.70965(6) 0.30481(13) 0.40215(5) 0.0170(2) Uani 1 1 d . . . . .
H22A H 0.7216 0.3858 0.3828 0.020 Uiso 1 1 calc R . . . .
H22B H 0.6818 0.3324 0.4313 0.020 Uiso 1 1 calc R . . . .
C28 C 0.89238(6) 0.13164(12) 0.57764(5) 0.0165(2) Uani 1 1 d . . . . .
H28C H 0.8682 0.0558 0.5931 0.020 Uiso 0.7 1 calc R . P A 1
H28D H 0.8883 0.1208 0.5386 0.020 Uiso 0.7 1 calc R . P A 1
H28A H 0.8551 0.0615 0.5724 0.020 Uiso 0.3 1 calc R . P B -1
H28B H 0.9159 0.1408 0.5447 0.020 Uiso 0.3 1 calc R . P B -1
C12 C 0.52824(6) 0.28758(12) 0.70053(5) 0.01404(19) Uani 1 1 d . . . . .
H12 H 0.5455 0.2029 0.7183 0.017 Uiso 1 1 calc R . . . .
C37 C 0.89487(7) 0.74060(12) 0.60260(5) 0.0178(2) Uani 1 1 d . . . . .
H37A H 0.8515 0.7598 0.6197 0.027 Uiso 1 1 calc GR . . . .
H37B H 0.8927 0.7888 0.5689 0.027 Uiso 1 1 calc GR . . . .
H37C H 0.9376 0.7688 0.6259 0.027 Uiso 1 1 calc GR . . . .
C4 C 0.74266(6) 0.85787(12) 0.48548(5) 0.0170(2) Uani 1 1 d . . . . .
H4A H 0.7793 0.9099 0.4691 0.020 Uiso 1 1 calc R . . . .
H4B H 0.7508 0.8733 0.5243 0.020 Uiso 1 1 calc R . . . .
C14 C 0.44514(6) 0.27998(13) 0.69340(5) 0.0201(2) Uani 1 1 d . . . . .
H14A H 0.4251 0.3692 0.6868 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.4284 0.2436 0.7257 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.4292 0.2223 0.6632 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.89087(7) 0.14494(14) 0.39902(5) 0.0212(2) Uani 1 1 d . . . . .
H23A H 0.9231 0.1488 0.3711 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.8700 0.0558 0.4000 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.9182 0.1649 0.4334 0.032 Uiso 1 1 calc GR . . . .
C38 C 0.96330(7) 0.55628(14) 0.56146(6) 0.0219(2) Uani 1 1 d . . . . .
H38A H 1.0081 0.5877 0.5814 0.033 Uiso 1 1 calc GR . . . .
H38B H 0.9569 0.5992 0.5265 0.033 Uiso 1 1 calc GR . . . .
H38C H 0.9657 0.4598 0.5569 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.66823(7) 0.91259(13) 0.46500(6) 0.0229(2) Uani 1 1 d . . . . .
H3A H 0.6572 0.8911 0.4272 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.6680 1.0092 0.4697 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.6318 0.8725 0.4850 0.034 Uiso 1 1 calc GR . . . .
C34 C 0.95716(7) 0.44079(15) 0.75250(5) 0.0233(3) Uani 1 1 d . . . . .
H34A H 0.9072 0.4197 0.7576 0.035 Uiso 1 1 calc GR . . . .
H34B H 0.9810 0.4830 0.7847 0.035 Uiso 1 1 calc GR . . . .
H34C H 0.9827 0.3589 0.7454 0.035 Uiso 1 1 calc GR . . . .
C35 C 1.03491(6) 0.55598(15) 0.69093(6) 0.0244(3) Uani 1 1 d . . . . .
H35A H 1.0515 0.4742 0.6752 0.037 Uiso 1 1 calc GR . . . .
H35B H 1.0671 0.5778 0.7231 0.037 Uiso 1 1 calc GR . . . .
H35C H 1.0353 0.6288 0.6653 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.70162(6) 0.62813(12) 0.49565(5) 0.01441(19) Uani 1 1 d . . . . .
H5A H 0.7136 0.5349 0.4878 0.017 Uiso 1 1 calc R . . . .
H5B H 0.6534 0.6477 0.4768 0.017 Uiso 1 1 calc R . . . .
C21 C 0.66311(7) 0.21428(14) 0.36440(5) 0.0204(2) Uani 1 1 d . . . . .
H21A H 0.6898 0.1888 0.3348 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.6190 0.2612 0.3506 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.6505 0.1344 0.3835 0.031 Uiso 1 1 calc GR . . . .
C40 C 0.76324(8) 0.51648(14) 0.77747(5) 0.0237(3) Uani 1 1 d . . . . .
H40A H 0.7352 0.4360 0.7680 0.036 Uiso 1 1 calc GR . . . .
H40B H 0.7373 0.5723 0.8006 0.036 Uiso 1 1 calc GR . . . .
H40C H 0.8102 0.4919 0.7961 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.76313(7) 0.68879(14) 0.41986(5) 0.0222(2) Uani 1 1 d . . . . .
H2A H 0.7258 0.7385 0.3970 0.027 Uiso 1 1 calc R . . . .
H2B H 0.7548 0.5929 0.4130 0.027 Uiso 1 1 calc R . . . .
C13 C 0.55403(7) 0.39966(14) 0.73917(5) 0.0198(2) Uani 1 1 d . . . . .
H13A H 0.6068 0.4007 0.7445 0.030 Uiso 1 1 calc GR . . . .
H13B H 0.5354 0.3848 0.7733 0.030 Uiso 1 1 calc GR . . . .
H13C H 0.5364 0.4851 0.7244 0.030 Uiso 1 1 calc GR . . . .
C1 C 0.83600(10) 0.7254(2) 0.40453(8) 0.0441(5) Uani 1 1 d . . . . .
H1A H 0.8395 0.6973 0.3679 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.8735 0.6809 0.4284 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.8425 0.8218 0.4073 0.066 Uiso 1 1 calc GR . . . .
C31 C 0.97077(6) 0.23651(12) 0.64842(5) 0.0174(2) Uani 1 1 d . . . . .
H31C H 0.9651 0.1874 0.6815 0.021 Uiso 0.7 1 calc R . P C 1
H31D H 1.0157 0.2895 0.6536 0.021 Uiso 0.7 1 calc R . P C 1
H31A H 0.9808 0.2301 0.6875 0.021 Uiso 0.3 1 calc R . P D -1
H31B H 1.0143 0.2697 0.6337 0.021 Uiso 0.3 1 calc R . P D -1
C30 C 0.97119(10) 0.1415(2) 0.60115(8) 0.0216(4) Uani 0.7 1 d . . P E 1
H30A H 1.0012 0.1773 0.5747 0.026 Uiso 0.7 1 calc R . P E 1
H30B H 0.9901 0.0533 0.6130 0.026 Uiso 0.7 1 calc R . P E 1
C29 C 0.9456(2) 0.1008(4) 0.62336(17) 0.0168(7) Uani 0.3 1 d . . P E -1
H29A H 0.9870 0.0519 0.6117 0.020 Uiso 0.3 1 calc R . P E -1
H29B H 0.9235 0.0456 0.6495 0.020 Uiso 0.3 1 calc R . P E -1


_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 N2 2.0839(9) . ?
Co1 N1 1.9871(9) . ?
Co1 N4 1.9965(9) . ?
Co1 N5 2.1000(9) . ?
P1 N2 1.6181(9) . ?
P1 C15 1.8492(11) . ?
P1 C11 1.7439(11) . ?
P1 C12 1.8466(11) . ?
P2 N5 1.6202(9) . ?
P2 C33 1.8377(11) . ?
P2 C32 1.7563(11) . ?
P2 C36 1.8420(11) . ?
Si2 N5 1.7288(9) . ?
Si2 C39 1.8909(12) . ?
Si2 C41 1.8653(11) . ?
Si2 C40 1.8709(13) . ?
Si1 N2 1.7429(9) . ?
Si1 C18 1.8862(12) . ?
Si1 C20 1.8644(12) . ?
Si1 C19 1.8767(12) . ?
N1 C7 1.3349(13) . ?
N1 C6 1.4678(14) . ?
N4 C27 1.3497(13) . ?
N4 C26 1.4663(13) . ?
N6 C24 1.4639(14) . ?
N6 C25 1.4719(14) . ?
N6 C22 1.4731(14) . ?
N3 C4 1.4675(16) . ?
N3 C5 1.4694(15) . ?
N3 C2 1.4646(16) . ?
C7 C11 1.3924(15) . ?
C7 C8 1.5282(14) . ?
C15 H15 1.0000 . ?
C15 C17 1.5334(16) . ?
C15 C16 1.5325(16) . ?
C11 C10 1.5258(14) . ?
C33 H33 1.0000 . ?
C33 C34 1.5340(18) . ?
C33 C35 1.5334(16) . ?
C27 C32 1.3827(15) . ?
C27 C28 1.5299(15) . ?
C32 C31 1.5220(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5335(16) . ?
C9 C8 1.5284(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.5322(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.5176(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.5229(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.5327(16) . ?
C36 C38 1.5390(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.5207(17) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.527(2) . ?
C28 C29 1.472(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.5439(16) . ?
C12 C13 1.5352(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5302(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.503(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.534(2) . ?
C31 C29 1.556(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 0.880(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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
N2 Co1 N5 120.73(3) . . ?
N1 Co1 N2 102.26(3) . . ?
N1 Co1 N4 111.43(4) . . ?
N1 Co1 N5 108.65(4) . . ?
N4 Co1 N2 113.84(4) . . ?
N4 Co1 N5 100.08(3) . . ?
N2 P1 C15 113.96(5) . . ?
N2 P1 C11 113.49(5) . . ?
N2 P1 C12 110.84(5) . . ?
C11 P1 C15 104.82(5) . . ?
C11 P1 C12 108.96(5) . . ?
C12 P1 C15 104.19(5) . . ?
N5 P2 C33 110.52(5) . . ?
N5 P2 C32 113.74(5) . . ?
N5 P2 C36 108.51(5) . . ?
C33 P2 C36 109.48(5) . . ?
C32 P2 C33 108.76(5) . . ?
C32 P2 C36 105.66(5) . . ?
N5 Si2 C39 116.85(5) . . ?
N5 Si2 C41 110.64(5) . . ?
N5 Si2 C40 112.51(6) . . ?
C41 Si2 C39 106.21(5) . . ?
C41 Si2 C40 105.03(6) . . ?
C40 Si2 C39 104.72(6) . . ?
N2 Si1 C18 116.22(5) . . ?
N2 Si1 C20 110.58(5) . . ?
N2 Si1 C19 111.68(5) . . ?
C20 Si1 C18 103.48(6) . . ?
C20 Si1 C19 106.47(6) . . ?
C19 Si1 C18 107.70(6) . . ?
P1 N2 Co1 119.64(5) . . ?
P1 N2 Si1 127.31(5) . . ?
Si1 N2 Co1 111.64(4) . . ?
C7 N1 Co1 123.80(7) . . ?
C7 N1 C6 117.47(9) . . ?
C6 N1 Co1 116.26(6) . . ?
C27 N4 Co1 120.68(7) . . ?
C27 N4 C26 116.34(9) . . ?
C26 N4 Co1 120.47(6) . . ?
P2 N5 Co1 111.72(5) . . ?
P2 N5 Si2 132.64(6) . . ?
Si2 N5 Co1 115.59(4) . . ?
C24 N6 C25 111.07(8) . . ?
C24 N6 C22 110.32(9) . . ?
C25 N6 C22 111.20(9) . . ?
C4 N3 C5 113.73(9) . . ?
C2 N3 C4 112.65(10) . . ?
C2 N3 C5 111.50(10) . . ?
N1 C7 C11 128.86(9) . . ?
N1 C7 C8 122.46(9) . . ?
C11 C7 C8 108.58(9) . . ?
P1 C15 H15 106.3 . . ?
C17 C15 P1 117.66(8) . . ?
C17 C15 H15 106.3 . . ?
C16 C15 P1 108.79(7) . . ?
C16 C15 H15 106.3 . . ?
C16 C15 C17 110.88(10) . . ?
C7 C11 P1 129.28(8) . . ?
C7 C11 C10 110.63(9) . . ?
C10 C11 P1 120.07(8) . . ?
P2 C33 H33 105.8 . . ?
C34 C33 P2 110.60(8) . . ?
C34 C33 H33 105.8 . . ?
C35 C33 P2 116.73(9) . . ?
C35 C33 H33 105.8 . . ?
C35 C33 C34 111.17(10) . . ?
N4 C27 C32 125.48(10) . . ?
N4 C27 C28 125.20(9) . . ?
C32 C27 C28 109.21(9) . . ?
C27 C32 P2 119.88(8) . . ?
C27 C32 C31 110.68(9) . . ?
C31 C32 P2 129.05(8) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C8 C9 C10 104.26(8) . . ?
N4 C26 H26A 109.3 . . ?
N4 C26 H26B 109.3 . . ?
N4 C26 C25 111.73(8) . . ?
H26A C26 H26B 107.9 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C11 C10 C9 103.05(8) . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
N6 C24 H24A 108.9 . . ?
N6 C24 H24B 108.9 . . ?
N6 C24 C23 113.25(10) . . ?
H24A C24 H24B 107.7 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C25 C26 112.65(9) . . ?
N6 C25 H25A 109.1 . . ?
N6 C25 H25B 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
N1 C6 C5 112.98(9) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C8 C9 104.14(9) . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C36 H36 104.8 . . ?
C37 C36 P2 113.53(8) . . ?
C37 C36 H36 104.8 . . ?
C37 C36 C38 111.76(10) . . ?
C38 C36 P2 115.91(8) . . ?
C38 C36 H36 104.8 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C22 H22A 109.1 . . ?
N6 C22 H22B 109.1 . . ?
N6 C22 C21 112.56(10) . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C27 C28 H28C 111.0 . . ?
C27 C28 H28D 111.0 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
H28C C28 H28D 109.0 . . ?
H28C C28 H28A 32.7 . . ?
H28C C28 H28B 132.2 . . ?
H28D C28 H28A 79.3 . . ?
H28D C28 H28B 32.7 . . ?
H28A C28 H28B 109.0 . . ?
C30 C28 C27 103.99(11) . . ?
C30 C28 H28C 111.0 . . ?
C30 C28 H28D 111.0 . . ?
C30 C28 H28A 137.0 . . ?
C30 C28 H28B 79.8 . . ?
C29 C28 C27 103.93(17) . . ?
C29 C28 H28C 79.8 . . ?
C29 C28 H28D 137.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
C29 C28 C30 34.05(18) . . ?
P1 C12 H12 106.1 . . ?
C14 C12 P1 117.32(8) . . ?
C14 C12 H12 106.1 . . ?
C13 C12 P1 109.91(8) . . ?
C13 C12 H12 106.1 . . ?
C13 C12 C14 110.46(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C4 H4A 108.2 . . ?
N3 C4 H4B 108.2 . . ?
N3 C4 C3 116.45(10) . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C5 C6 112.50(9) . . ?
N3 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C2 H2A 108.9 . . ?
N3 C2 H2B 108.9 . . ?
N3 C2 C1 113.49(13) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C31 H31C 111.2 . . ?
C32 C31 H31D 111.2 . . ?
C32 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C32 C31 C30 102.93(10) . . ?
C32 C31 C29 101.74(16) . . ?
H31C C31 H31D 109.1 . . ?
H31C C31 H31A 31.2 . . ?
H31C C31 H31B 131.3 . . ?
H31D C31 H31A 80.8 . . ?
H31D C31 H31B 31.7 . . ?
H31A C31 H31B 109.3 . . ?
C30 C31 H31C 111.2 . . ?
C30 C31 H31D 111.2 . . ?
C30 C31 H31A 136.4 . . ?
C30 C31 H31B 80.7 . . ?
C30 C31 C29 33.06(18) . . ?
C29 C31 H31C 81.4 . . ?
C29 C31 H31D 137.7 . . ?
C29 C31 H31A 111.4 . . ?
C29 C31 H31B 111.4 . . ?
C28 C30 C31 104.77(12) . . ?
C28 C30 H30A 110.8 . . ?
C28 C30 H30B 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C29 C30 C28 69.5(3) . . ?
C29 C30 C31 74.9(3) . . ?
C29 C30 H30A 173.6 . . ?
C29 C30 H30B 65.7 . . ?
C28 C29 C31 106.4(3) . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C31 C29 H29A 110.5 . . ?
C31 C29 H29B 110.5 . . ?
C30 C29 C28 76.4(3) . . ?
C30 C29 C31 72.1(3) . . ?
C30 C29 H29A 62.7 . . ?
C30 C29 H29B 170.9 . . ?
H29A C29 H29B 108.6 . . ?

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
Co1 N1 C7 C11 -11.01(16) . . . . ?
Co1 N1 C7 C8 164.78(8) . . . . ?
Co1 N1 C6 C5 103.34(9) . . . . ?
Co1 N4 C27 C32 -35.25(15) . . . . ?
Co1 N4 C27 C28 140.45(10) . . . . ?
Co1 N4 C26 C25 128.25(8) . . . . ?
P1 C11 C10 C9 -160.78(8) . . . . ?
P2 C32 C31 C30 -153.18(12) . . . . ?
P2 C32 C31 C29 172.98(19) . . . . ?
N2 P1 C15 C17 73.87(9) . . . . ?
N2 P1 C15 C16 -53.23(9) . . . . ?
N2 P1 C11 C7 17.26(12) . . . . ?
N2 P1 C11 C10 -164.07(8) . . . . ?
N2 P1 C12 C14 -168.67(9) . . . . ?
N2 P1 C12 C13 64.08(9) . . . . ?
N1 C7 C11 P1 -4.59(18) . . . . ?
N1 C7 C11 C10 176.64(11) . . . . ?
N1 C7 C8 C9 164.57(10) . . . . ?
N1 C6 C5 N3 -161.11(9) . . . . ?
N4 C27 C32 P2 -12.88(16) . . . . ?
N4 C27 C32 C31 173.65(11) . . . . ?
N4 C27 C28 C30 168.19(13) . . . . ?
N4 C27 C28 C29 -156.7(2) . . . . ?
N4 C26 C25 N6 177.02(9) . . . . ?
N5 P2 C33 C34 67.55(10) . . . . ?
N5 P2 C33 C35 -164.04(9) . . . . ?
N5 P2 C32 C27 54.35(11) . . . . ?
N5 P2 C32 C31 -133.52(11) . . . . ?
N5 P2 C36 C37 63.90(9) . . . . ?
N5 P2 C36 C38 -164.73(9) . . . . ?
C7 N1 C6 C5 -93.79(12) . . . . ?
C7 C11 C10 C9 18.12(12) . . . . ?
C15 P1 N2 Co1 107.12(6) . . . . ?
C15 P1 N2 Si1 -58.16(8) . . . . ?
C15 P1 C11 C7 -107.69(11) . . . . ?
C15 P1 C11 C10 70.98(10) . . . . ?
C15 P1 C12 C14 -45.68(10) . . . . ?
C15 P1 C12 C13 -172.94(8) . . . . ?
C11 P1 N2 Co1 -12.75(7) . . . . ?
C11 P1 N2 Si1 -178.04(6) . . . . ?
C11 P1 C15 C17 -161.47(8) . . . . ?
C11 P1 C15 C16 71.42(8) . . . . ?
C11 P1 C12 C14 65.77(10) . . . . ?
C11 P1 C12 C13 -61.49(9) . . . . ?
C11 C7 C8 C9 -18.88(12) . . . . ?
C33 P2 N5 Co1 -161.07(5) . . . . ?
C33 P2 N5 Si2 21.68(9) . . . . ?
C33 P2 C32 C27 177.99(9) . . . . ?
C33 P2 C32 C31 -9.88(13) . . . . ?
C33 P2 C36 C37 -56.80(9) . . . . ?
C33 P2 C36 C38 74.57(10) . . . . ?
C27 N4 C26 C25 -69.61(12) . . . . ?
C27 C32 C31 C30 19.53(15) . . . . ?
C27 C32 C31 C29 -14.3(2) . . . . ?
C27 C28 C30 C31 27.00(17) . . . . ?
C27 C28 C30 C29 94.3(3) . . . . ?
C27 C28 C29 C31 -28.1(3) . . . . ?
C27 C28 C29 C30 -94.5(3) . . . . ?
C32 P2 N5 Co1 -38.40(7) . . . . ?
C32 P2 N5 Si2 144.36(7) . . . . ?
C32 P2 C33 C34 -57.98(10) . . . . ?
C32 P2 C33 C35 70.42(11) . . . . ?
C32 P2 C36 C37 -173.77(8) . . . . ?
C32 P2 C36 C38 -42.40(10) . . . . ?
C32 C27 C28 C30 -15.53(15) . . . . ?
C32 C27 C28 C29 19.6(2) . . . . ?
C32 C31 C30 C28 -28.21(16) . . . . ?
C32 C31 C30 C29 -91.7(3) . . . . ?
C32 C31 C29 C28 26.3(3) . . . . ?
C32 C31 C29 C30 95.7(3) . . . . ?
C26 N4 C27 C32 162.65(11) . . . . ?
C26 N4 C27 C28 -21.66(16) . . . . ?
C10 C9 C8 C7 29.43(12) . . . . ?
C24 N6 C25 C26 -159.23(9) . . . . ?
C24 N6 C22 C21 81.27(13) . . . . ?
C25 N6 C24 C23 75.64(12) . . . . ?
C25 N6 C22 C21 -155.03(10) . . . . ?
C6 N1 C7 C11 -172.49(11) . . . . ?
C6 N1 C7 C8 3.31(15) . . . . ?
C8 C7 C11 P1 179.15(8) . . . . ?
C8 C7 C11 C10 0.38(13) . . . . ?
C8 C9 C10 C11 -28.86(12) . . . . ?
C39 Si2 N5 Co1 -155.05(5) . . . . ?
C39 Si2 N5 P2 22.11(10) . . . . ?
C18 Si1 N2 Co1 158.89(5) . . . . ?
C18 Si1 N2 P1 -34.85(9) . . . . ?
C20 Si1 N2 Co1 41.34(7) . . . . ?
C20 Si1 N2 P1 -152.39(7) . . . . ?
C36 P2 N5 Co1 78.88(6) . . . . ?
C36 P2 N5 Si2 -98.37(8) . . . . ?
C36 P2 C33 C34 -172.98(9) . . . . ?
C36 P2 C33 C35 -44.58(11) . . . . ?
C36 P2 C32 C27 -64.56(10) . . . . ?
C36 P2 C32 C31 107.57(11) . . . . ?
C41 Si2 N5 Co1 -33.38(7) . . . . ?
C41 Si2 N5 P2 143.78(7) . . . . ?
C19 Si1 N2 Co1 -77.02(6) . . . . ?
C19 Si1 N2 P1 89.24(8) . . . . ?
C22 N6 C24 C23 -160.58(10) . . . . ?
C22 N6 C25 C26 77.50(12) . . . . ?
C28 C27 C32 P2 170.85(8) . . . . ?
C28 C27 C32 C31 -2.62(13) . . . . ?
C28 C30 C29 C31 -112.51(15) . . . . ?
C12 P1 N2 Co1 -135.74(6) . . . . ?
C12 P1 N2 Si1 58.98(8) . . . . ?
C12 P1 C15 C17 -47.05(9) . . . . ?
C12 P1 C15 C16 -174.15(8) . . . . ?
C12 P1 C11 C7 141.27(10) . . . . ?
C12 P1 C11 C10 -40.06(10) . . . . ?
C4 N3 C5 C6 -58.31(13) . . . . ?
C4 N3 C2 C1 77.53(16) . . . . ?
C5 N3 C4 C3 -55.03(14) . . . . ?
C5 N3 C2 C1 -153.18(13) . . . . ?
C40 Si2 N5 Co1 83.75(7) . . . . ?
C40 Si2 N5 P2 -99.09(9) . . . . ?
C2 N3 C4 C3 73.09(14) . . . . ?
C2 N3 C5 C6 172.98(10) . . . . ?
C31 C30 C29 C28 112.51(15) . . . . ?
C30 C28 C29 C31 66.4(3) . . . . ?
C30 C31 C29 C28 -69.4(3) . . . . ?
C29 C28 C30 C31 -67.3(3) . . . . ?
C29 C31 C30 C28 63.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
