# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H46 Fe N2 P4'
_chemical_formula_weight         722.51

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4130(19)
_cell_length_b                   16.606(3)
_cell_length_c                   25.818(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.83(3)
_cell_angle_gamma                90.00
_cell_volume                     4033.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22760
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7101
_reflns_number_gt                5973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1469P)²+9.2537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2436
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58740(7) 0.18035(4) 0.19209(3) 0.0251(2) Uani 1 1 d . . .
P1 P 0.61507(14) 0.16483(8) 0.27472(5) 0.0257(3) Uani 1 1 d . . .
P2 P 0.51989(15) 0.13017(8) 0.11794(5) 0.0292(3) Uani 1 1 d . . .
P3 P 0.41791(15) 0.27446(8) 0.19720(5) 0.0292(3) Uani 1 1 d . . .
P4 P 0.75395(15) 0.27121(9) 0.16967(5) 0.0301(3) Uani 1 1 d . . .
N1 N 0.5908(5) 0.0343(3) 0.11685(18) 0.0330(10) Uani 1 1 d . . .
N2 N 0.7113(5) 0.0780(3) 0.28430(17) 0.0292(10) Uani 1 1 d . . .
C1 C 0.4637(6) 0.1399(3) 0.3146(2) 0.0292(11) Uani 1 1 d . . .
C2 C 0.4342(7) 0.1765(4) 0.3621(2) 0.0396(13) Uani 1 1 d . . .
H2A H 0.4962 0.2150 0.3760 0.047 Uiso 1 1 calc R . .
C3 C 0.3126(7) 0.1555(4) 0.3885(3) 0.0485(16) Uani 1 1 d . . .
H3A H 0.2946 0.1805 0.4199 0.058 Uiso 1 1 calc R . .
C4 C 0.2187(7) 0.0982(4) 0.3691(3) 0.0480(16) Uani 1 1 d . . .
H4A H 0.1367 0.0856 0.3866 0.058 Uiso 1 1 calc R . .
C5 C 0.2498(7) 0.0596(4) 0.3225(3) 0.0429(14) Uani 1 1 d . . .
H5A H 0.1890 0.0200 0.3093 0.052 Uiso 1 1 calc R . .
C6 C 0.3706(6) 0.0801(3) 0.2958(2) 0.0363(13) Uani 1 1 d . . .
H6A H 0.3899 0.0537 0.2651 0.044 Uiso 1 1 calc R . .
C7 C 0.7229(6) 0.2324(3) 0.3161(2) 0.0307(11) Uani 1 1 d . . .
C8 C 0.8687(6) 0.2166(3) 0.3239(2) 0.0328(12) Uani 1 1 d . . .
H8A H 0.9063 0.1681 0.3126 0.039 Uiso 1 1 calc R . .
C9 C 0.9571(7) 0.2730(4) 0.3483(2) 0.0404(14) Uani 1 1 d . . .
H9A H 1.0537 0.2622 0.3528 0.048 Uiso 1 1 calc R . .
C10 C 0.9031(7) 0.3449(4) 0.3660(3) 0.0439(15) Uani 1 1 d . . .
H10A H 0.9623 0.3820 0.3830 0.053 Uiso 1 1 calc R . .
C11 C 0.7602(7) 0.3612(4) 0.3583(2) 0.0403(14) Uani 1 1 d . . .
H11A H 0.7232 0.4096 0.3699 0.048 Uiso 1 1 calc R . .
C12 C 0.6708(6) 0.3055(3) 0.3333(2) 0.0324(12) Uani 1 1 d . . .
H12A H 0.5750 0.3176 0.3281 0.039 Uiso 1 1 calc R . .
C13 C 0.3342(6) 0.1029(3) 0.1016(2) 0.0375(13) Uani 1 1 d . . .
C14 C 0.2430(6) 0.0844(4) 0.1415(3) 0.0393(14) Uani 1 1 d . . .
H14A H 0.2745 0.0917 0.1757 0.047 Uiso 1 1 calc R . .
C15 C 0.1073(7) 0.0555(4) 0.1315(3) 0.0482(16) Uani 1 1 d . . .
H15A H 0.0489 0.0431 0.1588 0.058 Uiso 1 1 calc R . .
C16 C 0.0581(7) 0.0451(4) 0.0807(3) 0.0544(19) Uani 1 1 d . . .
H16A H -0.0333 0.0260 0.0737 0.065 Uiso 1 1 calc R . .
C17 C 0.1459(8) 0.0634(4) 0.0409(3) 0.058(2) Uani 1 1 d . . .
H17A H 0.1136 0.0563 0.0068 0.070 Uiso 1 1 calc R . .
C18 C 0.2832(7) 0.0924(4) 0.0511(3) 0.0478(16) Uani 1 1 d . . .
H18A H 0.3411 0.1049 0.0237 0.057 Uiso 1 1 calc R . .
C19 C 0.5812(6) 0.1684(4) 0.0557(2) 0.0353(13) Uani 1 1 d . . .
C20 C 0.5126(7) 0.2319(4) 0.0294(2) 0.0400(14) Uani 1 1 d . . .
H20A H 0.4259 0.2506 0.0408 0.048 Uiso 1 1 calc R . .
C21 C 0.5718(8) 0.2670(4) -0.0129(2) 0.0485(16) Uani 1 1 d . . .
H21A H 0.5241 0.3088 -0.0300 0.058 Uiso 1 1 calc R . .
C22 C 0.7014(8) 0.2412(5) -0.0305(3) 0.0546(18) Uani 1 1 d . . .
H22A H 0.7427 0.2663 -0.0585 0.066 Uiso 1 1 calc R . .
C23 C 0.7686(9) 0.1769(5) -0.0055(3) 0.062(2) Uani 1 1 d . . .
H23A H 0.8540 0.1572 -0.0175 0.074 Uiso 1 1 calc R . .
C24 C 0.7084(7) 0.1419(5) 0.0375(2) 0.0484(16) Uani 1 1 d . . .
H24A H 0.7554 0.0996 0.0544 0.058 Uiso 1 1 calc R . .
C25 C 0.7650(6) 0.0414(3) 0.3288(2) 0.0336(12) Uani 1 1 d . . .
H25A H 0.7344 0.0502 0.3622 0.040 Uiso 1 1 calc R . .
C26 C 0.8709(6) -0.0099(3) 0.3151(2) 0.0325(12) Uani 1 1 d . . .
H26A H 0.9247 -0.0427 0.3374 0.039 Uiso 1 1 calc R . .
C27 C 0.8839(6) -0.0042(3) 0.2603(2) 0.0335(12) Uani 1 1 d . . .
H27A H 0.9481 -0.0324 0.2405 0.040 Uiso 1 1 calc R . .
C28 C 0.7855(5) 0.0501(3) 0.2420(2) 0.0286(11) Uani 1 1 d . . .
C29 C 0.7406(6) 0.0832(3) 0.1900(2) 0.0308(11) Uani 1 1 d . . .
H29A H 0.8262 0.1055 0.1748 0.037 Uiso 1 1 calc R . .
C30 C 0.6906(6) 0.0154(3) 0.1549(2) 0.0292(11) Uani 1 1 d . . .
C31 C 0.7285(6) -0.0637(3) 0.1486(2) 0.0371(13) Uani 1 1 d . . .
H31A H 0.7931 -0.0928 0.1692 0.045 Uiso 1 1 calc R . .
C32 C 0.6483(7) -0.0931(4) 0.1038(2) 0.0419(14) Uani 1 1 d . . .
H32A H 0.6537 -0.1447 0.0900 0.050 Uiso 1 1 calc R . .
C33 C 0.5645(7) -0.0331(4) 0.0856(2) 0.0401(14) Uani 1 1 d . . .
H33A H 0.5008 -0.0360 0.0574 0.048 Uiso 1 1 calc R . .
C34 C 0.3210(6) 0.3055(4) 0.1376(2) 0.0375(13) Uani 1 1 d . . .
H34A H 0.2522 0.3459 0.1457 0.056 Uiso 1 1 calc R . .
H34B H 0.2734 0.2597 0.1224 0.056 Uiso 1 1 calc R . .
H34C H 0.3868 0.3271 0.1135 0.056 Uiso 1 1 calc R . .
C35 C 0.4613(6) 0.3757(3) 0.2216(2) 0.0382(13) Uani 1 1 d . . .
H35A H 0.3768 0.4080 0.2212 0.057 Uiso 1 1 calc R . .
H35B H 0.5304 0.4000 0.2000 0.057 Uiso 1 1 calc R . .
H35C H 0.4994 0.3718 0.2565 0.057 Uiso 1 1 calc R . .
C36 C 0.2651(6) 0.2553(4) 0.2370(2) 0.0387(13) Uani 1 1 d . . .
H36A H 0.2022 0.3008 0.2354 0.058 Uiso 1 1 calc R . .
H36B H 0.2969 0.2467 0.2723 0.058 Uiso 1 1 calc R . .
H36C H 0.2157 0.2083 0.2244 0.058 Uiso 1 1 calc R . .
C37 C 0.7136(7) 0.3441(4) 0.1177(3) 0.0440(15) Uani 1 1 d . . .
H37A H 0.7946 0.3781 0.1130 0.066 Uiso 1 1 calc R . .
H37B H 0.6338 0.3765 0.1270 0.066 Uiso 1 1 calc R . .
H37C H 0.6912 0.3158 0.0861 0.066 Uiso 1 1 calc R . .
C38 C 0.9224(7) 0.2347(4) 0.1452(3) 0.0472(16) Uani 1 1 d . . .
H38A H 0.9819 0.2798 0.1373 0.071 Uiso 1 1 calc R . .
H38B H 0.9044 0.2036 0.1143 0.071 Uiso 1 1 calc R . .
H38C H 0.9693 0.2017 0.1710 0.071 Uiso 1 1 calc R . .
C39 C 0.8303(7) 0.3408(4) 0.2181(2) 0.0381(13) Uani 1 1 d . . .
H39A H 0.8987 0.3750 0.2021 0.057 Uiso 1 1 calc R . .
H39B H 0.8762 0.3107 0.2456 0.057 Uiso 1 1 calc R . .
H39C H 0.7561 0.3733 0.2319 0.057 Uiso 1 1 calc R . .
H1 H 0.460(6) 0.118(4) 0.208(2) 0.030(15) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1563(16) . ?
Fe1 P2 2.1644(16) . ?
Fe1 C29 2.166(5) . ?
Fe1 P3 2.2402(15) . ?
Fe1 P4 2.2644(16) . ?
Fe1 H1 1.64(6) . ?
P1 N2 1.717(5) . ?
P1 C1 1.832(5) . ?
P1 C7 1.833(6) . ?
P2 N1 1.727(5) . ?
P2 C19 1.838(6) . ?
P2 C13 1.842(6) . ?
P3 C36 1.823(6) . ?
P3 C35 1.837(6) . ?
P3 C34 1.837(6) . ?
P4 C38 1.829(6) . ?
P4 C39 1.833(6) . ?
P4 C37 1.837(6) . ?
N1 C30 1.373(7) . ?
N1 C33 1.396(7) . ?
N2 C25 1.381(7) . ?
N2 C28 1.393(7) . ?
C1 C6 1.400(8) . ?
C1 C2 1.403(8) . ?
C2 C3 1.396(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.404(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.389(8) . ?
C7 C8 1.405(8) . ?
C8 C9 1.392(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.385(9) . ?
C13 C14 1.396(9) . ?
C14 C15 1.382(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.389(11) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(10) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.372(9) . ?
C19 C20 1.401(8) . ?
C20 C21 1.373(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.383(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(10) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.367(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.427(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.366(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.499(7) . ?
C29 C30 1.512(7) . ?
C29 H29A 0.9800 . ?
C30 C31 1.372(8) . ?
C31 C32 1.445(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.346(9) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
P1 Fe1 P2 148.40(6) . . ?
P1 Fe1 C29 82.86(15) . . ?
P2 Fe1 C29 82.45(15) . . ?
P1 Fe1 P3 95.10(6) . . ?
P2 Fe1 P3 97.54(6) . . ?
C29 Fe1 P3 175.69(15) . . ?
P1 Fe1 P4 105.65(6) . . ?
P2 Fe1 P4 102.51(6) . . ?
C29 Fe1 P4 91.32(15) . . ?
P3 Fe1 P4 92.89(6) . . ?
P1 Fe1 H1 75(2) . . ?
P2 Fe1 H1 78(2) . . ?
C29 Fe1 H1 92(2) . . ?
P3 Fe1 H1 84(2) . . ?
P4 Fe1 H1 177(2) . . ?
N2 P1 C1 98.3(2) . . ?
N2 P1 C7 98.6(2) . . ?
C1 P1 C7 103.7(2) . . ?
N2 P1 Fe1 106.83(16) . . ?
C1 P1 Fe1 120.77(18) . . ?
C7 P1 Fe1 123.38(18) . . ?
N1 P2 C19 99.9(3) . . ?
N1 P2 C13 97.7(2) . . ?
C19 P2 C13 101.9(3) . . ?
N1 P2 Fe1 105.46(17) . . ?
C19 P2 Fe1 123.3(2) . . ?
C13 P2 Fe1 123.2(2) . . ?
C36 P3 C35 97.9(3) . . ?
C36 P3 C34 98.2(3) . . ?
C35 P3 C34 97.5(3) . . ?
C36 P3 Fe1 119.2(2) . . ?
C35 P3 Fe1 120.5(2) . . ?
C34 P3 Fe1 118.8(2) . . ?
C38 P4 C39 96.9(3) . . ?
C38 P4 C37 97.3(3) . . ?
C39 P4 C37 98.6(3) . . ?
C38 P4 Fe1 118.9(2) . . ?
C39 P4 Fe1 120.4(2) . . ?
C37 P4 Fe1 119.8(2) . . ?
C30 N1 C33 109.5(5) . . ?
C30 N1 P2 117.1(4) . . ?
C33 N1 P2 133.4(4) . . ?
C25 N2 C28 109.1(4) . . ?
C25 N2 P1 131.8(4) . . ?
C28 N2 P1 116.2(4) . . ?
C6 C1 C2 118.1(5) . . ?
C6 C1 P1 117.1(4) . . ?
C2 C1 P1 124.9(4) . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C12 C7 C8 118.1(5) . . ?
C12 C7 P1 121.8(4) . . ?
C8 C7 P1 119.3(4) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C7 C12 C11 120.9(5) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C18 C13 C14 117.7(6) . . ?
C18 C13 P2 123.0(5) . . ?
C14 C13 P2 119.1(5) . . ?
C15 C14 C13 121.7(6) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C13 C18 C17 120.7(7) . . ?
C13 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C24 C19 C20 118.0(6) . . ?
C24 C19 P2 119.4(5) . . ?
C20 C19 P2 122.1(4) . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C23 118.5(7) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C19 C24 C23 121.4(6) . . ?
C19 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C26 C25 N2 108.0(5) . . ?
C26 C25 H25A 126.0 . . ?
N2 C25 H25A 126.0 . . ?
C25 C26 C27 107.5(5) . . ?
C25 C26 H26A 126.2 . . ?
C27 C26 H26A 126.2 . . ?
C28 C27 C26 107.9(5) . . ?
C28 C27 H27A 126.0 . . ?
C26 C27 H27A 126.0 . . ?
C27 C28 N2 107.5(5) . . ?
C27 C28 C29 136.0(5) . . ?
N2 C28 C29 116.5(4) . . ?
C28 C29 C30 109.8(4) . . ?
C28 C29 Fe1 114.8(4) . . ?
C30 C29 Fe1 112.0(3) . . ?
C28 C29 H29A 106.6 . . ?
C30 C29 H29A 106.6 . . ?
Fe1 C29 H29A 106.6 . . ?
C31 C30 N1 108.0(5) . . ?
C31 C30 C29 134.9(5) . . ?
N1 C30 C29 116.9(5) . . ?
C30 C31 C32 106.7(5) . . ?
C30 C31 H31A 126.7 . . ?
C32 C31 H31A 126.7 . . ?
C33 C32 C31 108.3(5) . . ?
C33 C32 H32A 125.8 . . ?
C31 C32 H32A 125.8 . . ?
C32 C33 N1 107.5(5) . . ?
C32 C33 H33A 126.3 . . ?
N1 C33 H33A 126.3 . . ?
P3 C34 H34A 109.5 . . ?
P3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P3 C35 H35A 109.5 . . ?
P3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P3 C36 H36A 109.5 . . ?
P3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P4 C37 H37A 109.5 . . ?
P4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P4 C38 H38A 109.5 . . ?
P4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P4 C39 H39A 109.5 . . ?
P4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.238
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.173

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.000 0.500 368 43 ' '
2 -0.006 0.500 0.000 368 43 ' '
_platon_squeeze_details          ?

_database_code_depnum_ccdc_archive 'CCDC 986904'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H46 Co N2 P4'
_chemical_formula_weight         725.59

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.838(6)
_cell_length_b                   10.326(3)
_cell_length_c                   18.271(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.722(5)
_cell_angle_gamma                90.00
_cell_volume                     3689.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2627
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.27

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17734
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6481
_reflns_number_gt                4404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21114(3) 0.98032(5) 0.24935(3) 0.03616(19) Uani 1 1 d . . .
P3 P 0.18947(5) 0.78167(10) 0.22260(6) 0.0339(3) Uani 1 1 d . . .
P4 P 0.31228(6) 0.99079(10) 0.31388(6) 0.0357(3) Uani 1 1 d . . .
P2 P 0.12817(6) 1.06654(12) 0.30273(7) 0.0443(3) Uani 1 1 d . . .
P1 P 0.21382(6) 1.10065(12) 0.14997(7) 0.0447(3) Uani 1 1 d . . .
N2 N 0.34012(16) 0.8554(3) 0.36936(19) 0.0363(8) Uani 1 1 d . . .
N1 N 0.16194(17) 0.6853(3) 0.2919(2) 0.0396(8) Uani 1 1 d . . .
C13 C 0.2579(2) 0.6753(4) 0.2005(2) 0.0356(10) Uani 1 1 d . . .
C19 C 0.3829(2) 0.9980(4) 0.2605(2) 0.0397(10) Uani 1 1 d . . .
C7 C 0.1211(2) 0.7440(4) 0.1436(2) 0.0390(10) Uani 1 1 d . . .
C34 C 0.1785(2) 0.7026(4) 0.3678(2) 0.0424(11) Uani 1 1 d . . .
C25 C 0.3388(2) 1.1197(4) 0.3823(2) 0.0405(10) Uani 1 1 d . . .
C36 C 0.2996(2) 0.7833(4) 0.4096(2) 0.0374(10) Uani 1 1 d . . .
C18 C 0.2942(2) 0.5935(4) 0.2535(2) 0.0419(10) Uani 1 1 d . . .
H18 H 0.2810 0.5853 0.2997 0.050 Uiso 1 1 calc R . .
C8 C 0.0696(2) 0.8320(4) 0.1237(3) 0.0469(11) Uani 1 1 d . . .
H8 H 0.0680 0.9055 0.1528 0.056 Uiso 1 1 calc R . .
C30 C 0.3147(3) 1.2426(4) 0.3659(3) 0.0530(12) Uani 1 1 d . . .
H30 H 0.2834 1.2567 0.3226 0.064 Uiso 1 1 calc R . .
C38 C 0.4070(2) 0.7152(4) 0.4403(3) 0.0515(12) Uani 1 1 d . . .
H38 H 0.4452 0.6689 0.4627 0.062 Uiso 1 1 calc R . .
C35 C 0.2248(2) 0.8063(4) 0.4052(2) 0.0427(11) Uani 1 1 d . . .
H35A H 0.2133 0.8871 0.3789 0.051 Uiso 1 1 calc R . .
H35B H 0.2155 0.8172 0.4552 0.051 Uiso 1 1 calc R . .
C37 C 0.3406(2) 0.6977(4) 0.4521(2) 0.0461(11) Uani 1 1 d . . .
H37 H 0.3264 0.6371 0.4840 0.055 Uiso 1 1 calc R . .
C20 C 0.3967(2) 0.8909(5) 0.2200(3) 0.0521(12) Uani 1 1 d . . .
H20 H 0.3740 0.8134 0.2251 0.063 Uiso 1 1 calc R . .
C17 C 0.3495(3) 0.5245(4) 0.2382(3) 0.0539(13) Uani 1 1 d . . .
H17 H 0.3739 0.4717 0.2746 0.065 Uiso 1 1 calc R . .
C31 C 0.1205(2) 0.5754(5) 0.2801(3) 0.0538(13) Uani 1 1 d . . .
H31 H 0.1025 0.5407 0.2340 0.065 Uiso 1 1 calc R . .
C24 C 0.4182(2) 1.1105(5) 0.2524(3) 0.0577(13) Uani 1 1 d . . .
H24 H 0.4107 1.1837 0.2796 0.069 Uiso 1 1 calc R . .
C39 C 0.4063(2) 0.8117(4) 0.3906(3) 0.0482(12) Uani 1 1 d . . .
H39 H 0.4444 0.8438 0.3732 0.058 Uiso 1 1 calc R . .
C12 C 0.1209(2) 0.6326(4) 0.0999(3) 0.0530(13) Uani 1 1 d . . .
H12 H 0.1544 0.5695 0.1125 0.064 Uiso 1 1 calc R . .
C16 C 0.3688(3) 0.5330(5) 0.1702(3) 0.0590(14) Uani 1 1 d . . .
H16 H 0.4060 0.4852 0.1602 0.071 Uiso 1 1 calc R . .
C14 C 0.2789(2) 0.6830(4) 0.1320(3) 0.0476(11) Uani 1 1 d . . .
H14 H 0.2555 0.7373 0.0958 0.057 Uiso 1 1 calc R . .
C15 C 0.3335(3) 0.6119(5) 0.1164(3) 0.0583(13) Uani 1 1 d . . .
H15 H 0.3463 0.6173 0.0698 0.070 Uiso 1 1 calc R . .
C21 C 0.4436(2) 0.8967(5) 0.1722(3) 0.0618(14) Uani 1 1 d . . .
H21 H 0.4523 0.8236 0.1456 0.074 Uiso 1 1 calc R . .
C11 C 0.0709(3) 0.6162(5) 0.0376(3) 0.0586(14) Uani 1 1 d . . .
H11 H 0.0710 0.5422 0.0085 0.070 Uiso 1 1 calc R . .
C32 C 0.1110(3) 0.5285(5) 0.3451(3) 0.0667(15) Uani 1 1 d . . .
H32 H 0.0848 0.4562 0.3523 0.080 Uiso 1 1 calc R . .
C33 C 0.1472(2) 0.6068(5) 0.4012(3) 0.0610(14) Uani 1 1 d . . .
H33 H 0.1494 0.5954 0.4520 0.073 Uiso 1 1 calc R . .
C10 C 0.0213(3) 0.7088(6) 0.0188(3) 0.0611(14) Uani 1 1 d . . .
H10 H -0.0115 0.6985 -0.0236 0.073 Uiso 1 1 calc R . .
C9 C 0.0202(2) 0.8149(5) 0.0620(3) 0.0577(13) Uani 1 1 d . . .
H9 H -0.0141 0.8765 0.0499 0.069 Uiso 1 1 calc R . .
C23 C 0.4650(3) 1.1153(6) 0.2041(3) 0.0749(17) Uani 1 1 d . . .
H23 H 0.4884 1.1919 0.1990 0.090 Uiso 1 1 calc R . .
C26 C 0.3824(3) 1.1014(5) 0.4483(3) 0.0668(15) Uani 1 1 d . . .
H26 H 0.3984 1.0186 0.4618 0.080 Uiso 1 1 calc R . .
C29 C 0.3357(3) 1.3458(5) 0.4120(3) 0.0622(14) Uani 1 1 d . . .
H29 H 0.3192 1.4285 0.3993 0.075 Uiso 1 1 calc R . .
C27 C 0.4028(3) 1.2047(6) 0.4949(3) 0.0745(17) Uani 1 1 d . . .
H27 H 0.4321 1.1908 0.5397 0.089 Uiso 1 1 calc R . .
C22 C 0.4770(3) 1.0094(6) 0.1641(3) 0.0660(15) Uani 1 1 d . . .
H22 H 0.5080 1.0140 0.1312 0.079 Uiso 1 1 calc R . .
C28 C 0.3803(3) 1.3268(5) 0.4759(3) 0.0636(14) Uani 1 1 d . . .
H28 H 0.3955 1.3966 0.5065 0.076 Uiso 1 1 calc R . .
C6 C 0.0614(2) 0.9583(5) 0.3254(3) 0.0601(14) Uani 1 1 d . . .
H6A H 0.0820 0.8901 0.3573 0.090 Uiso 1 1 calc R . .
H6B H 0.0366 0.9216 0.2805 0.090 Uiso 1 1 calc R . .
H6C H 0.0306 1.0064 0.3502 0.090 Uiso 1 1 calc R . .
C5 C 0.0724(3) 1.1919(5) 0.2544(3) 0.0704(16) Uani 1 1 d . . .
H5A H 0.0407 1.2202 0.2854 0.106 Uiso 1 1 calc R . .
H5B H 0.0476 1.1571 0.2090 0.106 Uiso 1 1 calc R . .
H5C H 0.0996 1.2639 0.2434 0.106 Uiso 1 1 calc R . .
C4 C 0.1518(3) 1.1469(5) 0.3927(3) 0.0684(16) Uani 1 1 d . . .
H4A H 0.1114 1.1649 0.4132 0.103 Uiso 1 1 calc R . .
H4B H 0.1751 1.2266 0.3862 0.103 Uiso 1 1 calc R . .
H4C H 0.1815 1.0914 0.4259 0.103 Uiso 1 1 calc R . .
C3 C 0.1363(3) 1.1260(6) 0.0826(3) 0.0766(17) Uani 1 1 d . . .
H3A H 0.1469 1.1759 0.0417 0.115 Uiso 1 1 calc R . .
H3B H 0.1034 1.1718 0.1057 0.115 Uiso 1 1 calc R . .
H3C H 0.1178 1.0438 0.0649 0.115 Uiso 1 1 calc R . .
C1 C 0.2690(3) 1.0450(7) 0.0866(3) 0.091(2) Uani 1 1 d . . .
H1A H 0.2514 0.9653 0.0638 0.136 Uiso 1 1 calc R . .
H1B H 0.3143 1.0310 0.1136 0.136 Uiso 1 1 calc R . .
H1C H 0.2705 1.1092 0.0489 0.136 Uiso 1 1 calc R . .
C2 C 0.2445(4) 1.2672(6) 0.1613(3) 0.109(3) Uani 1 1 d . . .
H2A H 0.2908 1.2676 0.1873 0.163 Uiso 1 1 calc R . .
H2B H 0.2161 1.3153 0.1893 0.163 Uiso 1 1 calc R . .
H2C H 0.2428 1.3064 0.1134 0.163 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 P3 2.1354(13) . ?
Co1 P4 2.1513(13) . ?
Co1 P1 2.2082(14) . ?
Co1 P2 2.2350(14) . ?
P3 N1 1.769(3) . ?
P3 C13 1.844(4) . ?
P3 C7 1.847(4) . ?
P4 N2 1.760(3) . ?
P4 C19 1.839(5) . ?
P4 C25 1.840(4) . ?
P2 C5 1.830(5) . ?
P2 C6 1.833(5) . ?
P2 C4 1.830(5) . ?
P1 C1 1.816(6) . ?
P1 C3 1.819(5) . ?
P1 C2 1.825(6) . ?
N2 C39 1.380(5) . ?
N2 C36 1.394(5) . ?
N1 C34 1.380(5) . ?
N1 C31 1.396(5) . ?
C13 C14 1.386(6) . ?
C13 C18 1.390(6) . ?
C19 C24 1.378(6) . ?
C19 C20 1.384(6) . ?
C7 C8 1.370(6) . ?
C7 C12 1.401(6) . ?
C34 C33 1.366(6) . ?
C34 C35 1.498(6) . ?
C25 C30 1.372(6) . ?
C25 C26 1.374(6) . ?
C36 C37 1.354(6) . ?
C36 C35 1.490(6) . ?
C18 C17 1.374(6) . ?
C18 H18 0.9300 . ?
C8 C9 1.375(6) . ?
C8 H8 0.9300 . ?
C30 C29 1.379(6) . ?
C30 H30 0.9300 . ?
C38 C39 1.347(6) . ?
C38 C37 1.382(6) . ?
C38 H38 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 H37 0.9300 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9300 . ?
C17 C16 1.364(7) . ?
C17 H17 0.9300 . ?
C31 C32 1.326(7) . ?
C31 H31 0.9300 . ?
C24 C23 1.384(7) . ?
C24 H24 0.9300 . ?
C39 H39 0.9300 . ?
C12 C11 1.387(6) . ?
C12 H12 0.9300 . ?
C16 C15 1.375(7) . ?
C16 H16 0.9300 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H21 0.9300 . ?
C11 C10 1.374(7) . ?
C11 H11 0.9300 . ?
C32 C33 1.404(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C10 C9 1.353(7) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C23 C22 1.359(8) . ?
C23 H23 0.9300 . ?
C26 C27 1.383(7) . ?
C26 H26 0.9300 . ?
C29 C28 1.355(7) . ?
C29 H29 0.9300 . ?
C27 C28 1.363(7) . ?
C27 H27 0.9300 . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
P3 Co1 P4 107.86(5) . . ?
P3 Co1 P1 112.59(5) . . ?
P4 Co1 P1 105.82(5) . . ?
P3 Co1 P2 110.36(5) . . ?
P4 Co1 P2 115.36(5) . . ?
P1 Co1 P2 104.86(5) . . ?
N1 P3 C13 98.57(18) . . ?
N1 P3 C7 99.58(18) . . ?
C13 P3 C7 100.06(19) . . ?
N1 P3 Co1 116.82(12) . . ?
C13 P3 Co1 119.69(13) . . ?
C7 P3 Co1 118.28(14) . . ?
N2 P4 C19 98.32(18) . . ?
N2 P4 C25 99.05(18) . . ?
C19 P4 C25 100.1(2) . . ?
N2 P4 Co1 116.66(12) . . ?
C19 P4 Co1 115.77(14) . . ?
C25 P4 Co1 122.80(15) . . ?
C5 P2 C6 98.0(2) . . ?
C5 P2 C4 98.9(3) . . ?
C6 P2 C4 99.2(3) . . ?
C5 P2 Co1 120.06(18) . . ?
C6 P2 Co1 117.97(17) . . ?
C4 P2 Co1 118.44(17) . . ?
C1 P1 C3 98.4(3) . . ?
C1 P1 C2 98.3(3) . . ?
C3 P1 C2 99.7(3) . . ?
C1 P1 Co1 116.6(2) . . ?
C3 P1 Co1 120.17(18) . . ?
C2 P1 Co1 119.4(2) . . ?
C39 N2 C36 106.5(3) . . ?
C39 N2 P4 127.8(3) . . ?
C36 N2 P4 125.1(3) . . ?
C34 N1 C31 107.2(4) . . ?
C34 N1 P3 126.6(3) . . ?
C31 N1 P3 126.2(3) . . ?
C14 C13 C18 117.7(4) . . ?
C14 C13 P3 120.5(3) . . ?
C18 C13 P3 121.6(3) . . ?
C24 C19 C20 117.8(4) . . ?
C24 C19 P4 122.5(4) . . ?
C20 C19 P4 119.3(3) . . ?
C8 C7 C12 117.6(4) . . ?
C8 C7 P3 119.0(3) . . ?
C12 C7 P3 123.3(3) . . ?
C33 C34 N1 107.8(4) . . ?
C33 C34 C35 127.2(4) . . ?
N1 C34 C35 125.0(4) . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 P4 118.1(3) . . ?
C26 C25 P4 124.2(3) . . ?
C37 C36 N2 107.9(4) . . ?
C37 C36 C35 129.1(4) . . ?
N2 C36 C35 123.0(4) . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C25 C30 C29 121.5(5) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C39 C38 C37 107.5(4) . . ?
C39 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
C36 C35 C34 116.1(4) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C37 C38 108.8(4) . . ?
C36 C37 H37 125.6 . . ?
C38 C37 H37 125.6 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C32 C31 N1 109.1(4) . . ?
C32 C31 H31 125.4 . . ?
N1 C31 H31 125.4 . . ?
C19 C24 C23 120.4(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C38 C39 N2 109.5(4) . . ?
C38 C39 H39 125.3 . . ?
N2 C39 H39 125.3 . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C31 C32 C33 108.1(4) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
C34 C33 C32 107.9(4) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 986905'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Co N2 P4'
_chemical_formula_weight         724.58

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.854(4)
_cell_length_b                   10.268(2)
_cell_length_c                   17.816(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.49(3)
_cell_angle_gamma                90.00
_cell_volume                     3582.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4058
_cell_measurement_theta_min      4.636
_cell_measurement_theta_max      53.736

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17409
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6315
_reflns_number_gt                4921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+1.3801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6315
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.23361(19) 1.0144(3) 0.40982(18) 0.0523(9) Uani 1 1 d . . .
H6A H 0.2337 1.0757 0.4505 0.078 Uiso 1 1 calc R . .
H6B H 0.2521 0.9329 0.4301 0.078 Uiso 1 1 calc R . .
H6C H 0.1877 1.0015 0.3841 0.078 Uiso 1 1 calc R . .
Co1 Co 0.285972(17) 0.95917(3) 0.239214(19) 0.02192(11) Uani 1 1 d . . .
P3 P 0.18140(3) 0.99980(6) 0.19280(4) 0.02276(16) Uani 1 1 d . . .
P4 P 0.30795(3) 0.77239(7) 0.29256(4) 0.02404(17) Uani 1 1 d . . .
P1 P 0.37083(4) 1.05890(7) 0.19720(4) 0.02905(18) Uani 1 1 d . . .
P2 P 0.28531(4) 1.07665(7) 0.34315(4) 0.02811(18) Uani 1 1 d . . .
C13 C 0.11082(13) 0.9991(3) 0.24781(15) 0.0257(6) Uani 1 1 d . . .
C19 C 0.37608(14) 0.7391(3) 0.37324(15) 0.0282(6) Uani 1 1 d . . .
C35 C 0.28031(13) 0.8442(2) 0.13817(15) 0.0248(6) Uani 1 1 d . . .
H35 H 0.2959 0.8979 0.0989 0.030 Uiso 1 1 calc R . .
N2 N 0.15655(11) 0.8708(2) 0.13275(12) 0.0251(5) Uani 1 1 d . . .
C25 C 0.24046(14) 0.6633(2) 0.31486(16) 0.0276(6) Uani 1 1 d . . .
C34 C 0.20840(13) 0.8020(2) 0.10917(14) 0.0241(6) Uani 1 1 d . . .
N1 N 0.33893(11) 0.6804(2) 0.22415(13) 0.0272(5) Uani 1 1 d . . .
C39 C 0.37512(15) 0.5652(3) 0.22522(18) 0.0358(7) Uani 1 1 d . . .
H39 H 0.3900 0.5138 0.2677 0.043 Uiso 1 1 calc R . .
C7 C 0.15616(13) 1.1391(3) 0.12873(15) 0.0274(6) Uani 1 1 d . . .
C36 C 0.32502(13) 0.7267(3) 0.15060(15) 0.0266(6) Uani 1 1 d . . .
C31 C 0.09462(14) 0.8188(3) 0.09939(16) 0.0314(7) Uani 1 1 d . . .
H31 H 0.0516 0.8477 0.1062 0.038 Uiso 1 1 calc R . .
C26 C 0.20434(14) 0.5863(3) 0.25743(17) 0.0323(7) Uani 1 1 d . . .
H26 H 0.2180 0.5836 0.2100 0.039 Uiso 1 1 calc R . .
C24 C 0.43084(14) 0.8261(3) 0.38592(16) 0.0334(7) Uani 1 1 d . . .
H24 H 0.4316 0.8973 0.3538 0.040 Uiso 1 1 calc R . .
C1 C 0.44242(14) 0.9558(3) 0.18071(18) 0.0382(7) Uani 1 1 d . . .
H1A H 0.4737 1.0064 0.1569 0.057 Uiso 1 1 calc R . .
H1B H 0.4255 0.8845 0.1481 0.057 Uiso 1 1 calc R . .
H1C H 0.4656 0.9226 0.2284 0.057 Uiso 1 1 calc R . .
C9 C 0.17973(18) 1.3564(3) 0.08983(17) 0.0440(8) Uani 1 1 d . . .
H9 H 0.2068 1.4308 0.0967 0.053 Uiso 1 1 calc R . .
C30 C 0.21844(15) 0.6628(3) 0.38500(17) 0.0368(7) Uani 1 1 d . . .
H30 H 0.2416 0.7131 0.4244 0.044 Uiso 1 1 calc R . .
C32 C 0.10797(15) 0.7176(3) 0.05490(16) 0.0342(7) Uani 1 1 d . . .
H32 H 0.0757 0.6651 0.0256 0.041 Uiso 1 1 calc R . .
C8 C 0.19621(15) 1.2495(3) 0.13653(16) 0.0350(7) Uani 1 1 d . . .
H8 H 0.2350 1.2522 0.1738 0.042 Uiso 1 1 calc R . .
C18 C 0.09561(14) 0.8843(3) 0.28229(16) 0.0333(7) Uani 1 1 d . . .
H18 H 0.1176 0.8078 0.2723 0.040 Uiso 1 1 calc R . .
C33 C 0.17933(15) 0.7063(3) 0.06104(15) 0.0311(7) Uani 1 1 d . . .
H33 H 0.2025 0.6448 0.0367 0.037 Uiso 1 1 calc R . .
C4 C 0.25365(18) 1.2439(3) 0.33276(18) 0.0496(9) Uani 1 1 d . . .
H4A H 0.2083 1.2441 0.3040 0.074 Uiso 1 1 calc R . .
H4B H 0.2831 1.2948 0.3066 0.074 Uiso 1 1 calc R . .
H4C H 0.2529 1.2806 0.3822 0.074 Uiso 1 1 calc R . .
C27 C 0.14888(16) 0.5143(3) 0.26983(19) 0.0402(8) Uani 1 1 d . . .
H27 H 0.1252 0.4642 0.2306 0.048 Uiso 1 1 calc R . .
C20 C 0.37847(15) 0.6312(3) 0.42036(16) 0.0358(7) Uani 1 1 d . . .
H20 H 0.3434 0.5702 0.4122 0.043 Uiso 1 1 calc R . .
C17 C 0.04830(15) 0.8813(3) 0.33135(17) 0.0396(8) Uani 1 1 d . . .
H17 H 0.0388 0.8036 0.3543 0.048 Uiso 1 1 calc R . .
C38 C 0.38509(16) 0.5407(3) 0.15309(18) 0.0417(8) Uani 1 1 d . . .
H38 H 0.4083 0.4697 0.1374 0.050 Uiso 1 1 calc R . .
C37 C 0.35405(15) 0.6420(3) 0.10586(17) 0.0373(7) Uani 1 1 d . . .
H37 H 0.3535 0.6498 0.0538 0.045 Uiso 1 1 calc R . .
C29 C 0.16315(17) 0.5898(3) 0.3976(2) 0.0460(8) Uani 1 1 d . . .
H29 H 0.1497 0.5906 0.4451 0.055 Uiso 1 1 calc R . .
C21 C 0.43221(16) 0.6129(3) 0.47934(18) 0.0440(8) Uani 1 1 d . . .
H21 H 0.4331 0.5395 0.5100 0.053 Uiso 1 1 calc R . .
C10 C 0.12390(17) 1.3533(3) 0.03370(18) 0.0440(8) Uani 1 1 d . . .
H10 H 0.1132 1.4246 0.0017 0.053 Uiso 1 1 calc R . .
C23 C 0.48416(15) 0.8076(3) 0.44581(17) 0.0414(8) Uani 1 1 d . . .
H23 H 0.5200 0.8670 0.4540 0.050 Uiso 1 1 calc R . .
C2 C 0.35132(16) 1.1402(3) 0.10379(18) 0.0451(8) Uani 1 1 d . . .
H2A H 0.3930 1.1562 0.0846 0.068 Uiso 1 1 calc R . .
H2B H 0.3287 1.2214 0.1093 0.068 Uiso 1 1 calc R . .
H2C H 0.3221 1.0853 0.0689 0.068 Uiso 1 1 calc R . .
C15 C 0.02882(16) 1.1073(3) 0.31141(18) 0.0460(8) Uani 1 1 d . . .
H15 H 0.0059 1.1830 0.3210 0.055 Uiso 1 1 calc R . .
C14 C 0.07611(15) 1.1116(3) 0.26218(17) 0.0364(7) Uani 1 1 d . . .
H14 H 0.0846 1.1895 0.2388 0.044 Uiso 1 1 calc R . .
C5 C 0.36158(17) 1.1082(3) 0.41369(18) 0.0522(9) Uani 1 1 d . . .
H5A H 0.3502 1.1657 0.4522 0.078 Uiso 1 1 calc R . .
H5B H 0.3960 1.1479 0.3892 0.078 Uiso 1 1 calc R . .
H5C H 0.3786 1.0276 0.4367 0.078 Uiso 1 1 calc R . .
C3 C 0.42222(17) 1.1905(3) 0.2477(2) 0.0525(9) Uani 1 1 d . . .
H3A H 0.4492 1.1565 0.2931 0.079 Uiso 1 1 calc R . .
H3B H 0.3925 1.2575 0.2609 0.079 Uiso 1 1 calc R . .
H3C H 0.4518 1.2263 0.2154 0.079 Uiso 1 1 calc R . .
C22 C 0.48423(16) 0.7019(3) 0.49318(17) 0.0429(8) Uani 1 1 d . . .
H22 H 0.5193 0.6909 0.5343 0.051 Uiso 1 1 calc R . .
C12 C 0.09928(17) 1.1393(3) 0.0728(2) 0.0552(10) Uani 1 1 d . . .
H12 H 0.0706 1.0671 0.0670 0.066 Uiso 1 1 calc R . .
C11 C 0.08419(18) 1.2449(3) 0.0251(2) 0.0604(11) Uani 1 1 d . . .
H11 H 0.0464 1.2418 -0.0134 0.073 Uiso 1 1 calc R . .
C28 C 0.12802(17) 0.5158(3) 0.3399(2) 0.0485(9) Uani 1 1 d . . .
H28 H 0.0904 0.4670 0.3481 0.058 Uiso 1 1 calc R . .
C16 C 0.01537(16) 0.9942(3) 0.34589(18) 0.0440(8) Uani 1 1 d . . .
H16 H -0.0161 0.9932 0.3793 0.053 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
C6 P2 1.810(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
Co1 C35 2.140(3) . ?
Co1 P3 2.1452(9) . ?
Co1 P4 2.1529(8) . ?
Co1 P1 2.2053(9) . ?
Co1 P2 2.2119(9) . ?
P3 N2 1.723(2) . ?
P3 C13 1.838(3) . ?
P3 C7 1.847(3) . ?
P4 N1 1.733(2) . ?
P4 C19 1.836(3) . ?
P4 C25 1.839(3) . ?
P1 C1 1.834(3) . ?
P1 C3 1.837(3) . ?
P1 C2 1.845(3) . ?
P2 C4 1.828(3) . ?
P2 C5 1.830(3) . ?
C13 C18 1.385(4) . ?
C13 C14 1.390(4) . ?
C19 C20 1.386(4) . ?
C19 C24 1.397(4) . ?
C35 C36 1.493(4) . ?
C35 C34 1.500(4) . ?
C35 H35 0.9800 . ?
N2 C34 1.370(3) . ?
N2 C31 1.382(3) . ?
C25 C30 1.390(4) . ?
C25 C26 1.395(4) . ?
C34 C33 1.368(4) . ?
N1 C36 1.378(3) . ?
N1 C39 1.382(3) . ?
C39 C38 1.356(4) . ?
C39 H39 0.9300 . ?
C7 C12 1.378(4) . ?
C7 C8 1.379(4) . ?
C36 C37 1.369(4) . ?
C31 C32 1.359(4) . ?
C31 H31 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C24 C23 1.386(4) . ?
C24 H24 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C10 1.365(4) . ?
C9 C8 1.384(4) . ?
C9 H9 0.9300 . ?
C30 C29 1.378(4) . ?
C30 H30 0.9300 . ?
C32 C33 1.408(4) . ?
C32 H32 0.9300 . ?
C8 H8 0.9300 . ?
C18 C17 1.385(4) . ?
C18 H18 0.9300 . ?
C33 H33 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C17 C16 1.376(4) . ?
C17 H17 0.9300 . ?
C38 C37 1.414(4) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C29 C28 1.372(5) . ?
C29 H29 0.9300 . ?
C21 C22 1.370(4) . ?
C21 H21 0.9300 . ?
C10 C11 1.358(5) . ?
C10 H10 0.9300 . ?
C23 C22 1.375(4) . ?
C23 H23 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C15 C16 1.361(4) . ?
C15 C14 1.387(4) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C22 H22 0.9300 . ?
C12 C11 1.379(4) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C16 H16 0.9300 . ?

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
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C35 Co1 P3 82.52(7) . . ?
C35 Co1 P4 81.87(7) . . ?
P3 Co1 P4 117.14(3) . . ?
C35 Co1 P1 84.71(8) . . ?
P3 Co1 P1 121.59(3) . . ?
P4 Co1 P1 116.93(3) . . ?
C35 Co1 P2 176.65(7) . . ?
P3 Co1 P2 94.45(4) . . ?
P4 Co1 P2 98.34(3) . . ?
P1 Co1 P2 98.13(4) . . ?
N2 P3 C13 99.36(11) . . ?
N2 P3 C7 101.00(12) . . ?
C13 P3 C7 100.35(12) . . ?
N2 P3 Co1 104.46(8) . . ?
C13 P3 Co1 124.63(9) . . ?
C7 P3 Co1 122.38(9) . . ?
N1 P4 C19 98.51(12) . . ?
N1 P4 C25 100.13(12) . . ?
C19 P4 C25 100.74(13) . . ?
N1 P4 Co1 104.16(8) . . ?
C19 P4 Co1 125.52(9) . . ?
C25 P4 Co1 122.40(9) . . ?
C1 P1 C3 96.91(15) . . ?
C1 P1 C2 99.76(15) . . ?
C3 P1 C2 97.21(16) . . ?
C1 P1 Co1 116.24(10) . . ?
C3 P1 Co1 124.70(12) . . ?
C2 P1 Co1 117.25(11) . . ?
C6 P2 C4 100.12(17) . . ?
C6 P2 C5 96.11(17) . . ?
C4 P2 C5 97.76(16) . . ?
C6 P2 Co1 116.05(11) . . ?
C4 P2 Co1 118.49(11) . . ?
C5 P2 Co1 123.56(12) . . ?
C18 C13 C14 118.3(3) . . ?
C18 C13 P3 118.8(2) . . ?
C14 C13 P3 122.7(2) . . ?
C20 C19 C24 117.7(3) . . ?
C20 C19 P4 124.8(2) . . ?
C24 C19 P4 117.4(2) . . ?
C36 C35 C34 109.1(2) . . ?
C36 C35 Co1 111.95(17) . . ?
C34 C35 Co1 111.34(17) . . ?
C36 C35 H35 108.1 . . ?
C34 C35 H35 108.1 . . ?
Co1 C35 H35 108.1 . . ?
C34 N2 C31 109.2(2) . . ?
C34 N2 P3 115.73(17) . . ?
C31 N2 P3 135.05(19) . . ?
C30 C25 C26 117.2(3) . . ?
C30 C25 P4 123.0(2) . . ?
C26 C25 P4 119.4(2) . . ?
C33 C34 N2 107.6(2) . . ?
C33 C34 C35 134.6(3) . . ?
N2 C34 C35 117.8(2) . . ?
C36 N1 C39 109.3(2) . . ?
C36 N1 P4 116.24(17) . . ?
C39 N1 P4 134.5(2) . . ?
C38 C39 N1 107.6(3) . . ?
C38 C39 H39 126.2 . . ?
N1 C39 H39 126.2 . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 P3 123.7(2) . . ?
C8 C7 P3 118.8(2) . . ?
C37 C36 N1 107.3(2) . . ?
C37 C36 C35 136.4(3) . . ?
N1 C36 C35 116.1(2) . . ?
C32 C31 N2 107.5(2) . . ?
C32 C31 H31 126.2 . . ?
N2 C31 H31 126.2 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C29 C30 C25 121.7(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C31 C32 C33 108.0(2) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C34 C33 C32 107.7(2) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C39 C38 C37 108.1(3) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
C36 C37 C38 107.7(3) . . ?
C36 C37 H37 126.1 . . ?
C38 C37 H37 126.1 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C7 C12 C11 121.0(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 986906'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H46 N2 Ni P4'
_chemical_formula_weight         725.37

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.893(8)
_cell_length_b                   10.313(4)
_cell_length_c                   18.369(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.993(7)
_cell_angle_gamma                90.00
_cell_volume                     3711(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2361
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.23

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17966
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6523
_reflns_number_gt                4429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6523
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C25 C 0.64677(19) 0.6052(4) 0.4018(2) 0.0597(11) Uani 1 1 d . . .
H25 H 0.6491 0.5927 0.4524 0.072 Uiso 1 1 calc R . .
P3 P 0.81119(4) 0.98999(8) 0.31560(5) 0.0314(2) Uani 1 1 d . . .
Ni1 Ni 0.71050(2) 0.98296(4) 0.25046(2) 0.03018(13) Uani 1 1 d . . .
C2 C 0.7444(3) 1.2639(4) 0.1620(2) 0.102(2) Uani 1 1 d . . .
H2A H 0.7900 1.2630 0.1899 0.154 Uiso 1 1 calc R . .
H2B H 0.7155 1.3141 0.1880 0.154 Uiso 1 1 calc R . .
H2C H 0.7448 1.3019 0.1144 0.154 Uiso 1 1 calc R . .
P4 P 0.68968(4) 0.78281(8) 0.22512(5) 0.0315(2) Uani 1 1 d . . .
P2 P 0.62900(5) 1.06489(9) 0.30510(5) 0.0396(2) Uani 1 1 d . . .
P1 P 0.71227(5) 1.09918(9) 0.15047(5) 0.0399(2) Uani 1 1 d . . .
N2 N 0.83943(13) 0.8528(2) 0.36995(14) 0.0345(7) Uani 1 1 d . . .
C34 C 0.75762(16) 0.6753(3) 0.20383(17) 0.0317(7) Uani 1 1 d . . .
N1 N 0.66147(12) 0.6865(2) 0.29353(14) 0.0353(7) Uani 1 1 d . . .
C22 C 0.79961(16) 0.7821(3) 0.41172(17) 0.0339(8) Uani 1 1 d . . .
C20 C 0.90835(19) 0.7153(4) 0.4405(2) 0.0479(10) Uani 1 1 d . . .
H20 H 0.9470 0.6700 0.4624 0.057 Uiso 1 1 calc R . .
C39 C 0.79365(16) 0.5939(3) 0.25659(19) 0.0391(8) Uani 1 1 d . . .
H39 H 0.7805 0.5863 0.3026 0.047 Uiso 1 1 calc R . .
C27 C 0.61901(18) 0.5795(4) 0.2806(2) 0.0513(10) Uani 1 1 d . . .
H27 H 0.5999 0.5476 0.2343 0.062 Uiso 1 1 calc R . .
C24 C 0.67873(16) 0.7007(3) 0.36993(18) 0.0385(8) Uani 1 1 d . . .
C21 C 0.84168(18) 0.6975(3) 0.45458(18) 0.0417(9) Uani 1 1 d . . .
H21 H 0.8286 0.6380 0.4875 0.050 Uiso 1 1 calc R . .
C38 C 0.84901(19) 0.5239(3) 0.2417(2) 0.0500(10) Uani 1 1 d . . .
H38 H 0.8732 0.4711 0.2781 0.060 Uiso 1 1 calc R . .
C35 C 0.77850(18) 0.6824(4) 0.13528(19) 0.0460(9) Uani 1 1 d . . .
H35 H 0.7551 0.7364 0.0990 0.055 Uiso 1 1 calc R . .
C37 C 0.8686(2) 0.5314(4) 0.1739(2) 0.0576(11) Uani 1 1 d . . .
H37 H 0.9055 0.4831 0.1641 0.069 Uiso 1 1 calc R . .
C13 C 0.88203(16) 0.9993(3) 0.26262(19) 0.0362(8) Uani 1 1 d . . .
C33 C 0.57135(16) 0.8345(4) 0.12518(19) 0.0432(9) Uani 1 1 d . . .
H33 H 0.5703 0.9088 0.1536 0.052 Uiso 1 1 calc R . .
C7 C 0.83712(16) 1.1180(3) 0.38437(18) 0.0356(8) Uani 1 1 d . . .
C32 C 0.52143(18) 0.8164(4) 0.0626(2) 0.0537(10) Uani 1 1 d . . .
H32 H 0.4872 0.8778 0.0500 0.064 Uiso 1 1 calc R . .
C12 C 0.81314(18) 1.2429(4) 0.36846(19) 0.0471(9) Uani 1 1 d . . .
H12 H 0.7822 1.2582 0.3253 0.057 Uiso 1 1 calc R . .
C28 C 0.62218(16) 0.7443(3) 0.14564(17) 0.0363(8) Uani 1 1 d . . .
C19 C 0.90607(17) 0.8102(3) 0.38949(19) 0.0435(9) Uani 1 1 d . . .
H19 H 0.9433 0.8419 0.3706 0.052 Uiso 1 1 calc R . .
C29 C 0.62147(18) 0.6332(4) 0.1019(2) 0.0496(10) Uani 1 1 d . . .
H29 H 0.6547 0.5699 0.1149 0.060 Uiso 1 1 calc R . .
C8 C 0.88117(19) 1.0988(4) 0.4508(2) 0.0550(11) Uani 1 1 d . . .
H8 H 0.8973 1.0159 0.4639 0.066 Uiso 1 1 calc R . .
C18 C 0.91751(19) 1.1137(4) 0.2567(2) 0.0556(11) Uani 1 1 d . . .
H18 H 0.9101 1.1855 0.2849 0.067 Uiso 1 1 calc R . .
C36 C 0.8330(2) 0.6112(4) 0.1201(2) 0.0566(11) Uani 1 1 d . . .
H36 H 0.8459 0.6169 0.0739 0.068 Uiso 1 1 calc R . .
C15 C 0.94303(18) 0.9036(4) 0.1734(2) 0.0566(11) Uani 1 1 d . . .
H15 H 0.9518 0.8316 0.1460 0.068 Uiso 1 1 calc R . .
C26 C 0.6097(2) 0.5290(4) 0.3458(2) 0.0652(12) Uani 1 1 d . . .
H26 H 0.5834 0.4567 0.3523 0.078 Uiso 1 1 calc R . .
C14 C 0.89598(18) 0.8959(4) 0.2205(2) 0.0494(10) Uani 1 1 d . . .
H14 H 0.8730 0.8182 0.2238 0.059 Uiso 1 1 calc R . .
C23 C 0.72468(16) 0.8033(3) 0.40874(17) 0.0378(8) Uani 1 1 d . . .
H23A H 0.7161 0.8106 0.4590 0.045 Uiso 1 1 calc R . .
H23B H 0.7124 0.8856 0.3844 0.045 Uiso 1 1 calc R . .
C16 C 0.9762(2) 1.0167(5) 0.1674(2) 0.0643(12) Uani 1 1 d . . .
H16 H 1.0074 1.0230 0.1352 0.077 Uiso 1 1 calc R . .
C10 C 0.8787(2) 1.3251(4) 0.4796(2) 0.0632(12) Uani 1 1 d . . .
H10 H 0.8935 1.3945 0.5107 0.076 Uiso 1 1 calc R . .
C11 C 0.8343(2) 1.3447(4) 0.4154(2) 0.0610(11) Uani 1 1 d . . .
H11 H 0.8181 1.4277 0.4030 0.073 Uiso 1 1 calc R . .
C31 C 0.5228(2) 0.7083(4) 0.0197(2) 0.0599(11) Uani 1 1 d . . .
H31 H 0.4904 0.6974 -0.0229 0.072 Uiso 1 1 calc R . .
C9 C 0.9013(2) 1.2019(4) 0.4978(2) 0.0673(13) Uani 1 1 d . . .
H9 H 0.9305 1.1873 0.5424 0.081 Uiso 1 1 calc R . .
C6 C 0.65175(19) 1.1443(4) 0.3958(2) 0.0625(12) Uani 1 1 d . . .
H6A H 0.6109 1.1658 0.4144 0.094 Uiso 1 1 calc R . .
H6B H 0.6771 1.2220 0.3907 0.094 Uiso 1 1 calc R . .
H6C H 0.6791 1.0865 0.4297 0.094 Uiso 1 1 calc R . .
C17 C 0.9641(2) 1.1210(5) 0.2084(3) 0.0712(13) Uani 1 1 d . . .
H17 H 0.9872 1.1983 0.2041 0.085 Uiso 1 1 calc R . .
C5 C 0.5733(2) 1.1907(4) 0.2573(2) 0.0663(12) Uani 1 1 d . . .
H5A H 0.5494 1.1571 0.2112 0.099 Uiso 1 1 calc R . .
H5B H 0.6003 1.2640 0.2480 0.099 Uiso 1 1 calc R . .
H5C H 0.5410 1.2169 0.2876 0.099 Uiso 1 1 calc R . .
C4 C 0.56252(18) 0.9546(4) 0.3259(2) 0.0559(11) Uani 1 1 d . . .
H4A H 0.5829 0.8886 0.3594 0.084 Uiso 1 1 calc R . .
H4B H 0.5398 0.9150 0.2810 0.084 Uiso 1 1 calc R . .
H4C H 0.5300 1.0025 0.3481 0.084 Uiso 1 1 calc R . .
C30 C 0.5722(2) 0.6161(4) 0.0397(2) 0.0588(11) Uani 1 1 d . . .
H30 H 0.5726 0.5416 0.0113 0.071 Uiso 1 1 calc R . .
C1 C 0.7634(2) 1.0395(5) 0.0844(2) 0.0865(16) Uani 1 1 d . . .
H1A H 0.7603 1.0991 0.0438 0.130 Uiso 1 1 calc R . .
H1B H 0.7468 0.9561 0.0663 0.130 Uiso 1 1 calc R . .
H1C H 0.8102 1.0319 0.1082 0.130 Uiso 1 1 calc R . .
C3 C 0.6346(2) 1.1326(5) 0.0841(2) 0.0757(14) Uani 1 1 d . . .
H3A H 0.6454 1.1869 0.0453 0.114 Uiso 1 1 calc R . .
H3B H 0.6021 1.1759 0.1087 0.114 Uiso 1 1 calc R . .
H3C H 0.6154 1.0525 0.0635 0.114 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
C25 C24 1.359(5) . ?
C25 C26 1.400(5) . ?
C25 H25 0.9300 . ?
P3 N2 1.766(3) . ?
P3 C7 1.838(3) . ?
P3 C13 1.849(3) . ?
P3 Ni1 2.1488(12) . ?
Ni1 P4 2.1406(13) . ?
Ni1 P1 2.1987(12) . ?
Ni1 P2 2.2168(11) . ?
C2 P1 1.815(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
P4 N1 1.768(3) . ?
P4 C34 1.842(3) . ?
P4 C28 1.847(3) . ?
P2 C5 1.828(4) . ?
P2 C4 1.834(4) . ?
P2 C6 1.842(4) . ?
P1 C1 1.821(4) . ?
P1 C3 1.828(4) . ?
N2 C19 1.384(4) . ?
N2 C22 1.400(4) . ?
C34 C39 1.384(4) . ?
C34 C35 1.395(5) . ?
N1 C27 1.385(4) . ?
N1 C24 1.393(4) . ?
C22 C21 1.361(4) . ?
C22 C23 1.498(4) . ?
C20 C19 1.350(5) . ?
C20 C21 1.407(5) . ?
C20 H20 0.9300 . ?
C39 C38 1.384(5) . ?
C39 H39 0.9300 . ?
C27 C26 1.348(5) . ?
C27 H27 0.9300 . ?
C24 C23 1.496(4) . ?
C21 H21 0.9300 . ?
C38 C37 1.370(5) . ?
C38 H38 0.9300 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C37 C36 1.383(5) . ?
C37 H37 0.9300 . ?
C13 C14 1.373(5) . ?
C13 C18 1.390(5) . ?
C33 C28 1.377(5) . ?
C33 C32 1.395(5) . ?
C33 H33 0.9300 . ?
C7 C12 1.386(5) . ?
C7 C8 1.388(4) . ?
C32 C31 1.368(5) . ?
C32 H32 0.9300 . ?
C12 C11 1.377(5) . ?
C12 H12 0.9300 . ?
C28 C29 1.398(5) . ?
C19 H19 0.9300 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9300 . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C18 C17 1.391(5) . ?
C18 H18 0.9300 . ?
C36 H36 0.9300 . ?
C15 C16 1.354(6) . ?
C15 C14 1.383(5) . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 C17 1.359(6) . ?
C16 H16 0.9300 . ?
C10 C11 1.360(5) . ?
C10 C9 1.371(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C31 C30 1.371(5) . ?
C31 H31 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C17 H17 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C30 H30 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C24 C25 C26 108.4(3) . . ?
C24 C25 H25 125.8 . . ?
C26 C25 H25 125.8 . . ?
N2 P3 C7 99.38(14) . . ?
N2 P3 C13 98.18(14) . . ?
C7 P3 C13 100.13(15) . . ?
N2 P3 Ni1 117.52(9) . . ?
C7 P3 Ni1 122.02(11) . . ?
C13 P3 Ni1 115.51(11) . . ?
P4 Ni1 P3 106.27(4) . . ?
P4 Ni1 P1 111.99(4) . . ?
P3 Ni1 P1 107.35(4) . . ?
P4 Ni1 P2 109.69(4) . . ?
P3 Ni1 P2 114.80(5) . . ?
P1 Ni1 P2 106.83(4) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 P4 C34 98.51(14) . . ?
N1 P4 C28 99.45(14) . . ?
C34 P4 C28 99.34(15) . . ?
N1 P4 Ni1 117.41(10) . . ?
C34 P4 Ni1 120.35(10) . . ?
C28 P4 Ni1 117.77(12) . . ?
C5 P2 C4 98.12(19) . . ?
C5 P2 C6 98.77(19) . . ?
C4 P2 C6 99.22(19) . . ?
C5 P2 Ni1 118.86(14) . . ?
C4 P2 Ni1 117.93(13) . . ?
C6 P2 Ni1 119.67(13) . . ?
C2 P1 C1 99.7(3) . . ?
C2 P1 C3 98.1(2) . . ?
C1 P1 C3 97.2(2) . . ?
C2 P1 Ni1 117.96(15) . . ?
C1 P1 Ni1 117.67(15) . . ?
C3 P1 Ni1 121.72(14) . . ?
C19 N2 C22 107.5(3) . . ?
C19 N2 P3 126.7(2) . . ?
C22 N2 P3 124.9(2) . . ?
C39 C34 C35 117.7(3) . . ?
C39 C34 P4 121.7(3) . . ?
C35 C34 P4 120.3(3) . . ?
C27 N1 C24 107.0(3) . . ?
C27 N1 P4 125.8(2) . . ?
C24 N1 P4 127.2(2) . . ?
C21 C22 N2 107.6(3) . . ?
C21 C22 C23 128.5(3) . . ?
N2 C22 C23 123.9(3) . . ?
C19 C20 C21 107.6(3) . . ?
C19 C20 H20 126.2 . . ?
C21 C20 H20 126.2 . . ?
C34 C39 C38 120.7(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C26 C27 N1 109.3(3) . . ?
C26 C27 H27 125.4 . . ?
N1 C27 H27 125.4 . . ?
C25 C24 N1 107.9(3) . . ?
C25 C24 C23 126.9(3) . . ?
N1 C24 C23 125.3(3) . . ?
C22 C21 C20 108.3(3) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C14 C13 C18 117.4(3) . . ?
C14 C13 P3 120.2(3) . . ?
C18 C13 P3 122.0(3) . . ?
C28 C33 C32 121.2(4) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C12 C7 C8 117.4(3) . . ?
C12 C7 P3 118.5(2) . . ?
C8 C7 P3 124.1(3) . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C33 C28 C29 117.6(3) . . ?
C33 C28 P4 118.0(3) . . ?
C29 C28 P4 124.3(3) . . ?
C20 C19 N2 109.0(3) . . ?
C20 C19 H19 125.5 . . ?
N2 C19 H19 125.5 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C13 C18 C17 120.0(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C27 C26 C25 107.4(3) . . ?
C27 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
C13 C14 C15 122.2(4) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C24 C23 C22 115.8(3) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 986907'
