# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_pbad140826
_database_code_depnum_ccdc_archive 'CCDC 1440378'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H53 Br3 Co2 N3 O P'
_chemical_formula_sum            'C37 H53 Br3 Co2 N3 O P'
_chemical_formula_weight         944.38

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.965(5)
_cell_length_b                   24.298(8)
_cell_length_c                   15.796(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.070(5)
_cell_angle_gamma                90
_cell_volume                     5395(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2776
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.49

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.890
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52478
_diffrn_reflns_av_unetI/netI     0.2587
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         28.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13146
_reflns_number_gt                4081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²] 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         13146
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_restrained_S_all      0.825
_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_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
C1 C 0.7326(7) 0.2995(3) 0.4683(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.8024(9) 0.2627(4) 0.6065(6) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.8498 0.2462 0.6566 0.066 Uiso 1 1 calc R U . . .
C3 C 0.7135(8) 0.2743(4) 0.6005(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.6860 0.2681 0.6457 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9074(7) 0.2781(4) 0.5156(6) 0.051(3) Uani 1 1 d . . . . .
C5 C 0.9644(9) 0.3237(6) 0.5479(8) 0.0825(17) Uani 1 1 d . . . . .
C6 C 1.0574(8) 0.3223(5) 0.5446(7) 0.0825(17) Uani 1 1 d . . . . .
H6 H 1.1014 0.3511 0.5701 0.099 Uiso 1 1 calc R U . . .
C7 C 1.0827(9) 0.2772(5) 0.5027(7) 0.0825(17) Uani 1 1 d . . . . .
H7 H 1.1433 0.2764 0.4960 0.099 Uiso 1 1 calc R U . . .
C8 C 1.0203(9) 0.2336(6) 0.4710(7) 0.0825(17) Uani 1 1 d . . . . .
H8 H 1.0407 0.2031 0.4448 0.099 Uiso 1 1 calc R U . . .
C9 C 0.9319(9) 0.2327(7) 0.4756(8) 0.0825(17) Uani 1 1 d . . . . .
C10 C 0.9349(8) 0.3725(5) 0.5913(8) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.8684 0.3662 0.5901 0.091 Uiso 1 1 calc R U . . .
C11 C 0.9354(13) 0.4229(6) 0.5358(10) 0.140(7) Uani 1 1 d . . . . .
H11A H 0.9818 0.4180 0.5052 0.209 Uiso 1 1 calc R U . . .
H11B H 0.9527 0.4551 0.5753 0.209 Uiso 1 1 calc R U . . .
H11C H 0.8719 0.4283 0.4908 0.209 Uiso 1 1 calc R U . . .
C12 C 0.9993(9) 0.3825(7) 0.6899(8) 0.117(5) Uani 1 1 d . . . . .
H12A H 0.9905 0.3527 0.7280 0.176 Uiso 1 1 calc R U . . .
H12B H 0.9823 0.4177 0.7107 0.176 Uiso 1 1 calc R U . . .
H12C H 1.0659 0.3836 0.6935 0.176 Uiso 1 1 calc R U . . .
C13 C 0.8687(12) 0.1875(5) 0.4365(9) 0.101(5) Uani 1 1 d . . . . .
H13 H 0.8032 0.2004 0.4302 0.122 Uiso 1 1 calc R U . . .
C14 C 0.8881(12) 0.1359(6) 0.4992(11) 0.130(6) Uani 1 1 d . . . . .
H14A H 0.9504 0.1396 0.5466 0.196 Uiso 1 1 calc R U . . .
H14B H 0.8874 0.1028 0.4636 0.196 Uiso 1 1 calc R U . . .
H14C H 0.8386 0.1330 0.5266 0.196 Uiso 1 1 calc R U . . .
C15 C 0.8634(16) 0.1678(6) 0.3441(11) 0.162(8) Uani 1 1 d . . . . .
H15A H 0.8580 0.1995 0.3045 0.244 Uiso 1 1 calc R U . . .
H15B H 0.8077 0.1440 0.3190 0.244 Uiso 1 1 calc R U . . .
H15C H 0.9212 0.1470 0.3491 0.244 Uiso 1 1 calc R U . . .
C16 C 0.5777(7) 0.3192(3) 0.4771(6) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.5104(8) 0.3201(4) 0.5137(6) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.5191 0.3032 0.5701 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4299(9) 0.3459(4) 0.4678(7) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.3814 0.3486 0.4938 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4144(8) 0.3684(4) 0.3857(6) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.3561 0.3867 0.3551 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4843(7) 0.3646(4) 0.3462(6) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.4725(6) 0.3774(3) 0.2514(6) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.4243 0.4066 0.2237 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6175(8) 0.4632(4) 0.2684(6) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.5644 0.4863 0.2286 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7086(10) 0.4808(5) 0.2551(8) 0.091(4) Uani 1 1 d . . . . .
H23A H 0.7029 0.4752 0.1914 0.109 Uiso 1 1 calc R U . . .
H23B H 0.7620 0.4578 0.2932 0.109 Uiso 1 1 calc R U . . .
C24 C 0.7292(11) 0.5407(5) 0.2800(9) 0.110(5) Uani 1 1 d . . . . .
H24A H 0.7896 0.5512 0.2719 0.132 Uiso 1 1 calc R U . . .
H24B H 0.6778 0.5636 0.2388 0.132 Uiso 1 1 calc R U . . .
C25 C 0.7365(11) 0.5525(5) 0.3762(8) 0.096(5) Uani 1 1 d . . . . .
H25A H 0.7908 0.5319 0.4182 0.115 Uiso 1 1 calc R U . . .
H25B H 0.7480 0.5923 0.3890 0.115 Uiso 1 1 calc R U . . .
C26 C 0.6471(11) 0.5359(5) 0.3901(9) 0.104(5) Uani 1 1 d . . . . .
H26A H 0.5939 0.5588 0.3517 0.125 Uiso 1 1 calc R U . . .
H26B H 0.6533 0.5424 0.4538 0.125 Uiso 1 1 calc R U . . .
C27 C 0.6241(10) 0.4726(5) 0.3661(8) 0.092(4) Uani 1 1 d . . . . .
H27A H 0.6750 0.4493 0.4069 0.110 Uiso 1 1 calc R U . . .
H27B H 0.5632 0.4626 0.3736 0.110 Uiso 1 1 calc R U . . .
C28 C 0.5652(7) 0.3812(3) 0.1169(5) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.5305 0.3453 0.1018 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4916(8) 0.4234(4) 0.0598(6) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.4347 0.4232 0.0781 0.080 Uiso 1 1 calc R U . . .
H29B H 0.5195 0.4608 0.0702 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4632(10) 0.4089(5) -0.0397(6) 0.089(4) Uani 1 1 d . . . . .
H30A H 0.4253 0.3745 -0.0514 0.107 Uiso 1 1 calc R U . . .
H30B H 0.4225 0.4385 -0.0761 0.107 Uiso 1 1 calc R U . . .
C31 C 0.5475(10) 0.4013(5) -0.0685(7) 0.085(4) Uani 1 1 d . . . . .
H31A H 0.5817 0.4367 -0.0633 0.102 Uiso 1 1 calc R U . . .
H31B H 0.5260 0.3896 -0.1324 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6132(10) 0.3589(5) -0.0115(7) 0.088(4) Uani 1 1 d . . . . .
H32A H 0.5797 0.3231 -0.0199 0.106 Uiso 1 1 calc R U . . .
H32B H 0.6685 0.3547 -0.0317 0.106 Uiso 1 1 calc R U . . .
C33 C 0.6477(8) 0.3734(5) 0.0861(6) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.6891 0.3436 0.1214 0.076 Uiso 1 1 calc R U . . .
H33B H 0.6857 0.4077 0.0959 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3498(9) 0.2130(5) 0.3016(8) 0.090(4) Uani 1 1 d . . . . .
H34A H 0.3872 0.2178 0.3663 0.108 Uiso 1 1 calc R U . . .
H34B H 0.3831 0.1861 0.2758 0.108 Uiso 1 1 calc R U . . .
C35 C 0.2564(9) 0.1937(5) 0.2909(9) 0.088(4) Uani 1 1 d . . . . .
H35A H 0.2573 0.1719 0.3442 0.106 Uiso 1 1 calc R U . . .
H35B H 0.2321 0.1700 0.2367 0.106 Uiso 1 1 calc R U . . .
C36 C 0.1938(11) 0.2438(5) 0.2808(10) 0.099(4) Uani 1 1 d . . . . .
H36A H 0.1991 0.2600 0.3398 0.119 Uiso 1 1 calc R U . . .
H36B H 0.1263 0.2357 0.2460 0.119 Uiso 1 1 calc R U . . .
C37 C 0.2406(8) 0.2812(5) 0.2269(8) 0.081(4) Uani 1 1 d . . . . .
H37A H 0.2094 0.2757 0.1612 0.097 Uiso 1 1 calc R U . . .
H37B H 0.2355 0.3206 0.2411 0.097 Uiso 1 1 calc R U . . .
N1 N 0.8132(5) 0.2790(3) 0.5261(4) 0.0424(18) Uani 1 1 d . . . . .
N2 N 0.6681(6) 0.2972(3) 0.5152(4) 0.0421(19) Uani 1 1 d . . . . .
N3 N 0.5689(5) 0.3416(3) 0.3943(4) 0.0377(17) Uani 1 1 d . . . . .
O1 O 0.3402(5) 0.2640(3) 0.2560(5) 0.068(2) Uani 1 1 d . . . . .
P1 P 0.58726(18) 0.38921(10) 0.23975(14) 0.0421(6) Uani 1 1 d . . . . .
Co1 Co 0.67535(9) 0.33338(5) 0.35074(7) 0.0400(3) Uani 1 1 d . . . . .
Co2 Co 0.43031(10) 0.29739(5) 0.20023(8) 0.0512(4) Uani 1 1 d . . . . .
Br1 Br 0.81103(8) 0.33358(5) 0.30812(6) 0.0640(3) Uani 1 1 d . . . . .
Br2 Br 0.57593(8) 0.24268(4) 0.26163(6) 0.0520(3) Uani 1 1 d . . . . .
Br3 Br 0.34084(9) 0.28440(5) 0.04552(7) 0.0739(4) 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
C1 N1 1.334(10) . ?
C1 N2 1.405(11) . ?
C1 Co1 1.942(8) . ?
C2 C3 1.330(14) . ?
C2 N1 1.392(10) . ?
C2 H2 0.9500 . ?
C3 N2 1.400(10) . ?
C3 H3 0.9500 . ?
C4 C9 1.382(16) . ?
C4 C5 1.385(16) . ?
C4 N1 1.475(12) . ?
C5 C6 1.410(16) . ?
C5 C10 1.508(16) . ?
C6 C7 1.398(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.350(16) . ?
C8 H8 0.9500 . ?
C9 C13 1.443(19) . ?
C10 C11 1.508(17) . ?
C10 C12 1.544(15) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.512(18) . ?
C13 C14 1.561(17) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.323(12) . ?
C16 N3 1.381(10) . ?
C16 N2 1.385(11) . ?
C17 C18 1.329(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.353(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(13) . ?
C19 H19 0.9500 . ?
C20 N3 1.354(11) . ?
C20 C21 1.479(11) . ?
C21 P1 1.812(9) . ?
C21 Co2 2.116(8) . ?
C21 H21 1.0000 . ?
C22 C23 1.511(14) . ?
C22 C27 1.528(12) . ?
C22 P1 1.871(9) . ?
C22 H22 1.0000 . ?
C23 C24 1.513(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.484(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.593(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.487(13) . ?
C28 C29 1.549(13) . ?
C28 P1 1.863(8) . ?
C28 H28 1.0000 . ?
C29 C30 1.522(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.492(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.494(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.489(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O1 1.415(12) . ?
C34 C35 1.429(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.511(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.565(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O1 1.463(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N3 Co1 1.950(7) . ?
O1 Co2 2.017(7) . ?
P1 Co1 2.251(3) . ?
Co1 Br1 2.3482(17) . ?
Co1 Br2 2.7595(17) . ?
Co2 Br3 2.3704(17) . ?
Co2 Br2 2.4508(18) . ?

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 C1 N2 104.3(7) . . ?
N1 C1 Co1 144.3(7) . . ?
N2 C1 Co1 111.3(6) . . ?
C3 C2 N1 107.5(9) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 107.2(9) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 125.5(11) . . ?
C9 C4 N1 118.5(10) . . ?
C5 C4 N1 115.9(9) . . ?
C4 C5 C6 117.3(12) . . ?
C4 C5 C10 123.8(11) . . ?
C6 C5 C10 118.8(13) . . ?
C7 C6 C5 117.8(13) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C8 C7 C6 120.8(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 123.0(14) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C4 115.4(14) . . ?
C8 C9 C13 120.1(14) . . ?
C4 C9 C13 124.4(12) . . ?
C11 C10 C5 108.3(11) . . ?
C11 C10 C12 109.4(11) . . ?
C5 C10 C12 113.9(11) . . ?
C11 C10 H10 108.4 . . ?
C5 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 117.6(13) . . ?
C9 C13 C14 112.8(13) . . ?
C15 C13 C14 107.1(12) . . ?
C9 C13 H13 106.2 . . ?
C15 C13 H13 106.2 . . ?
C14 C13 H13 106.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 124.6(8) . . ?
C17 C16 N2 126.4(8) . . ?
N3 C16 N2 109.0(8) . . ?
C16 C17 C18 116.9(9) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C17 C18 C19 122.6(10) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.7(10) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N3 C20 C19 118.5(7) . . ?
N3 C20 C21 114.7(8) . . ?
C19 C20 C21 126.3(8) . . ?
C20 C21 P1 110.3(6) . . ?
C20 C21 Co2 96.4(5) . . ?
P1 C21 Co2 106.0(4) . . ?
C20 C21 H21 114.2 . . ?
P1 C21 H21 114.2 . . ?
Co2 C21 H21 114.2 . . ?
C23 C22 C27 110.4(9) . . ?
C23 C22 P1 113.1(7) . . ?
C27 C22 P1 108.4(6) . . ?
C23 C22 H22 108.3 . . ?
C27 C22 H22 108.3 . . ?
P1 C22 H22 108.3 . . ?
C22 C23 C24 110.4(11) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 112.4(10) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 109.8(11) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 111.0(11) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C22 C27 C26 108.7(9) . . ?
C22 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C22 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C33 C28 C29 113.4(7) . . ?
C33 C28 P1 118.9(7) . . ?
C29 C28 P1 112.0(6) . . ?
C33 C28 H28 103.4 . . ?
C29 C28 H28 103.4 . . ?
P1 C28 H28 103.4 . . ?
C30 C29 C28 109.8(9) . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 112.1(10) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 110.6(10) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 112.6(10) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C28 C33 C32 109.7(9) . . ?
C28 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C28 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O1 C34 C35 107.6(11) . . ?
O1 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O1 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 C36 107.0(11) . . ?
C34 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 C37 98.6(10) . . ?
C35 C36 H36A 112.0 . . ?
C37 C36 H36A 112.0 . . ?
C35 C36 H36B 112.0 . . ?
C37 C36 H36B 112.0 . . ?
H36A C36 H36B 109.7 . . ?
O1 C37 C36 105.1(9) . . ?
O1 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C1 N1 C2 111.7(8) . . ?
C1 N1 C4 127.1(7) . . ?
C2 N1 C4 120.9(8) . . ?
C16 N2 C3 130.6(8) . . ?
C16 N2 C1 120.1(7) . . ?
C3 N2 C1 109.2(8) . . ?
C20 N3 C16 117.5(7) . . ?
C20 N3 Co1 124.4(6) . . ?
C16 N3 Co1 118.0(6) . . ?
C34 O1 C37 109.0(9) . . ?
C34 O1 Co2 127.5(7) . . ?
C37 O1 Co2 120.6(7) . . ?
C21 P1 C28 104.7(4) . . ?
C21 P1 C22 106.7(4) . . ?
C28 P1 C22 107.1(4) . . ?
C21 P1 Co1 98.5(3) . . ?
C28 P1 Co1 126.5(3) . . ?
C22 P1 Co1 111.2(3) . . ?
C1 Co1 N3 81.5(4) . . ?
C1 Co1 P1 161.6(3) . . ?
N3 Co1 P1 83.2(2) . . ?
C1 Co1 Br1 97.7(3) . . ?
N3 Co1 Br1 172.9(2) . . ?
P1 Co1 Br1 96.22(8) . . ?
C1 Co1 Br2 97.7(3) . . ?
N3 Co1 Br2 84.2(2) . . ?
P1 Co1 Br2 90.85(8) . . ?
Br1 Co1 Br2 102.90(6) . . ?
O1 Co2 C21 111.0(3) . . ?
O1 Co2 Br3 99.9(2) . . ?
C21 Co2 Br3 120.3(2) . . ?
O1 Co2 Br2 104.2(2) . . ?
C21 Co2 Br2 103.8(2) . . ?
Br3 Co2 Br2 116.53(6) . . ?
Co2 Br2 Co1 91.10(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
N1 C2 C3 N2 0.9(11) . . . . ?
C9 C4 C5 C6 -4.1(16) . . . . ?
N1 C4 C5 C6 175.6(8) . . . . ?
C9 C4 C5 C10 -179.9(10) . . . . ?
N1 C4 C5 C10 -0.2(15) . . . . ?
C4 C5 C6 C7 5.0(15) . . . . ?
C10 C5 C6 C7 -179.0(10) . . . . ?
C5 C6 C7 C8 -4.2(16) . . . . ?
C6 C7 C8 C9 2.2(18) . . . . ?
C7 C8 C9 C4 -0.9(17) . . . . ?
C7 C8 C9 C13 176.4(11) . . . . ?
C5 C4 C9 C8 2.0(16) . . . . ?
N1 C4 C9 C8 -177.7(9) . . . . ?
C5 C4 C9 C13 -175.2(11) . . . . ?
N1 C4 C9 C13 5.1(16) . . . . ?
C4 C5 C10 C11 -119.4(13) . . . . ?
C6 C5 C10 C11 64.8(14) . . . . ?
C4 C5 C10 C12 118.7(12) . . . . ?
C6 C5 C10 C12 -57.0(15) . . . . ?
C8 C9 C13 C15 -44.0(19) . . . . ?
C4 C9 C13 C15 133.0(13) . . . . ?
C8 C9 C13 C14 81.4(15) . . . . ?
C4 C9 C13 C14 -101.5(14) . . . . ?
N3 C16 C17 C18 -1.9(14) . . . . ?
N2 C16 C17 C18 176.5(9) . . . . ?
C16 C17 C18 C19 2.7(15) . . . . ?
C17 C18 C19 C20 0.4(15) . . . . ?
C18 C19 C20 N3 -4.4(13) . . . . ?
C18 C19 C20 C21 167.7(9) . . . . ?
N3 C20 C21 P1 -26.9(9) . . . . ?
C19 C20 C21 P1 160.7(8) . . . . ?
N3 C20 C21 Co2 82.8(7) . . . . ?
C19 C20 C21 Co2 -89.6(9) . . . . ?
C27 C22 C23 C24 -58.0(13) . . . . ?
P1 C22 C23 C24 -179.6(9) . . . . ?
C22 C23 C24 C25 57.8(16) . . . . ?
C23 C24 C25 C26 -57.6(17) . . . . ?
C24 C25 C26 C27 56.9(15) . . . . ?
C23 C22 C27 C26 57.1(13) . . . . ?
P1 C22 C27 C26 -178.5(9) . . . . ?
C25 C26 C27 C22 -57.6(14) . . . . ?
C33 C28 C29 C30 51.9(12) . . . . ?
P1 C28 C29 C30 -170.1(8) . . . . ?
C28 C29 C30 C31 -51.9(13) . . . . ?
C29 C30 C31 C32 55.7(14) . . . . ?
C30 C31 C32 C33 -58.6(15) . . . . ?
C29 C28 C33 C32 -54.2(12) . . . . ?
P1 C28 C33 C32 170.9(8) . . . . ?
C31 C32 C33 C28 57.4(14) . . . . ?
O1 C34 C35 C36 -28.7(15) . . . . ?
C34 C35 C36 C37 35.3(14) . . . . ?
C35 C36 C37 O1 -29.6(12) . . . . ?
N2 C1 N1 C2 1.4(9) . . . . ?
Co1 C1 N1 C2 177.0(9) . . . . ?
N2 C1 N1 C4 -172.0(8) . . . . ?
Co1 C1 N1 C4 3.6(17) . . . . ?
C3 C2 N1 C1 -1.5(11) . . . . ?
C3 C2 N1 C4 172.4(9) . . . . ?
C9 C4 N1 C1 -91.3(11) . . . . ?
C5 C4 N1 C1 89.0(12) . . . . ?
C9 C4 N1 C2 95.8(11) . . . . ?
C5 C4 N1 C2 -83.9(11) . . . . ?
C17 C16 N2 C3 -4.4(15) . . . . ?
N3 C16 N2 C3 174.2(8) . . . . ?
C17 C16 N2 C1 -179.6(8) . . . . ?
N3 C16 N2 C1 -1.0(10) . . . . ?
C2 C3 N2 C16 -175.7(9) . . . . ?
C2 C3 N2 C1 -0.1(10) . . . . ?
N1 C1 N2 C16 175.4(7) . . . . ?
Co1 C1 N2 C16 -1.9(9) . . . . ?
N1 C1 N2 C3 -0.8(9) . . . . ?
Co1 C1 N2 C3 -178.0(6) . . . . ?
C19 C20 N3 C16 5.1(12) . . . . ?
C21 C20 N3 C16 -167.9(7) . . . . ?
C19 C20 N3 Co1 -179.5(6) . . . . ?
C21 C20 N3 Co1 7.5(11) . . . . ?
C17 C16 N3 C20 -2.1(13) . . . . ?
N2 C16 N3 C20 179.3(7) . . . . ?
C17 C16 N3 Co1 -177.8(7) . . . . ?
N2 C16 N3 Co1 3.6(9) . . . . ?
C35 C34 O1 C37 8.1(14) . . . . ?
C35 C34 O1 Co2 -152.3(9) . . . . ?
C36 C37 O1 C34 14.6(13) . . . . ?
C36 C37 O1 Co2 176.6(7) . . . . ?
C20 C21 P1 C28 161.7(6) . . . . ?
Co2 C21 P1 C28 58.4(5) . . . . ?
C20 C21 P1 C22 -85.0(7) . . . . ?
Co2 C21 P1 C22 171.8(4) . . . . ?
C20 C21 P1 Co1 30.3(6) . . . . ?
Co2 C21 P1 Co1 -73.0(3) . . . . ?
C33 C28 P1 C21 -163.9(7) . . . . ?
C29 C28 P1 C21 60.7(8) . . . . ?
C33 C28 P1 C22 83.1(8) . . . . ?
C29 C28 P1 C22 -52.3(8) . . . . ?
C33 C28 P1 Co1 -51.3(8) . . . . ?
C29 C28 P1 Co1 173.3(6) . . . . ?
C23 C22 P1 C21 -175.7(8) . . . . ?
C27 C22 P1 C21 61.5(9) . . . . ?
C23 C22 P1 C28 -64.0(9) . . . . ?
C27 C22 P1 C28 173.2(8) . . . . ?
C23 C22 P1 Co1 77.9(8) . . . . ?
C27 C22 P1 Co1 -44.8(8) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.150

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
1 -0.001 0.500 -0.001 884.7 304.0
2 -0.105 1.000 0.395 884.7 305.8
_platon_squeeze_details          
;
 The residual electron density was assigned to four molecules of the
 THF solvent [610/4 = 152 e per asymmetric unit; four molecules of
 C4H8O would give 160e].
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbts141128
_database_code_depnum_ccdc_archive 'CCDC 1440379'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H45 Br Co N3 P'
_chemical_formula_sum            'C33 H45 Br Co N3 P'
_chemical_formula_weight         653.53

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'
Br Br -0.2901 2.4595 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.8384(8)
_cell_length_b                   17.0917(12)
_cell_length_c                   16.7231(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.587(4)
_cell_angle_gamma                90
_cell_volume                     3281.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3447
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.73

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.815
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31681
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         28.023
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7899
_reflns_number_gt                4939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.3877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7899
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_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
C1 C 0.6296(2) 0.76831(16) 0.24004(18) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.4889(3) 0.77357(17) 0.2868(2) 0.0263(7) Uani 1 1 d . . . . .
H2 H 0.4184 0.7869 0.2889 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5731(3) 0.72700(17) 0.3448(2) 0.0239(7) Uani 1 1 d . . . . .
H3 H 0.5741 0.7013 0.3954 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4506(2) 0.84510(18) 0.14544(19) 0.0247(7) Uani 1 1 d . . . . .
C5 C 0.3754(3) 0.80478(19) 0.0683(2) 0.0284(7) Uani 1 1 d . . . . .
C6 C 0.3056(3) 0.8496(2) -0.0063(2) 0.0415(9) Uani 1 1 d . . . . .
H6 H 0.2526 0.8244 -0.0597 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3126(3) 0.9305(2) -0.0035(2) 0.0442(9) Uani 1 1 d . . . . .
H7 H 0.2645 0.9602 -0.0549 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3887(3) 0.9681(2) 0.0731(2) 0.0389(9) Uani 1 1 d . . . . .
H8 H 0.3927 1.0236 0.0736 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4604(3) 0.92670(18) 0.1503(2) 0.0286(7) Uani 1 1 d . . . . .
C10 C 0.3704(3) 0.71625(19) 0.0625(2) 0.0350(8) Uani 1 1 d . . . . .
H10 H 0.4268 0.6953 0.1220 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4080(4) 0.6864(2) -0.0069(3) 0.0637(12) Uani 1 1 d . . . . .
H11A H 0.3514 0.7033 -0.0666 0.096 Uiso 1 1 calc R U . . .
H11B H 0.4118 0.6292 -0.0047 0.096 Uiso 1 1 calc R U . . .
H11C H 0.4849 0.7077 0.0064 0.096 Uiso 1 1 calc R U . . .
C12 C 0.2504(4) 0.6848(3) 0.0425(3) 0.0691(13) Uani 1 1 d . . . . .
H12A H 0.2297 0.7013 0.0896 0.104 Uiso 1 1 calc R U . . .
H12B H 0.2513 0.6275 0.0401 0.104 Uiso 1 1 calc R U . . .
H12C H 0.1928 0.7052 -0.0152 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5443(3) 0.96965(19) 0.2335(2) 0.0366(8) Uani 1 1 d . . . . .
H13 H 0.5976 0.9299 0.2760 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4799(4) 1.0104(2) 0.2800(3) 0.0535(11) Uani 1 1 d . . . . .
H14A H 0.4221 1.0466 0.2382 0.080 Uiso 1 1 calc R U . . .
H14B H 0.5358 1.0394 0.3321 0.080 Uiso 1 1 calc R U . . .
H14C H 0.4406 0.9711 0.2996 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6195(4) 1.0286(2) 0.2139(3) 0.0558(11) Uani 1 1 d . . . . .
H15A H 0.6592 1.0020 0.1833 0.084 Uiso 1 1 calc R U . . .
H15B H 0.6775 1.0511 0.2702 0.084 Uiso 1 1 calc R U . . .
H15C H 0.5701 1.0704 0.1756 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7650(2) 0.68325(15) 0.34914(18) 0.0184(6) Uani 1 1 d . . . . .
C17 C 0.8049(3) 0.63448(16) 0.42101(19) 0.0236(7) Uani 1 1 d . . . . .
H17 H 0.7607 0.6240 0.4527 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9156(3) 0.60020(17) 0.44607(19) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.9470 0.5657 0.4958 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9771(3) 0.61578(17) 0.40028(19) 0.0263(7) Uani 1 1 d . . . . .
H19 H 1.0519 0.5929 0.4194 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9320(2) 0.66631(16) 0.32296(19) 0.0219(7) Uani 1 1 d . . . . .
C21 C 0.9861(3) 0.68302(17) 0.27067(19) 0.0246(7) Uani 1 1 d . . . . .
H21 H 1.0604 0.6628 0.2822 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9888(3) 0.83450(17) 0.1857(2) 0.0255(7) Uani 1 1 d . . . . .
H22 H 0.9436 0.8642 0.1290 0.031 Uiso 1 1 calc R U . . .
C23 C 0.9922(3) 0.8853(2) 0.2622(2) 0.0403(9) Uani 1 1 d . . . . .
H23A H 0.9117 0.8950 0.2533 0.048 Uiso 1 1 calc R U . . .
H23B H 1.0343 0.8570 0.3195 0.048 Uiso 1 1 calc R U . . .
C24 C 1.0525(3) 0.9637(2) 0.2673(3) 0.0526(11) Uani 1 1 d . . . . .
H24A H 1.0051 0.9947 0.2130 0.063 Uiso 1 1 calc R U . . .
H24B H 1.0573 0.9934 0.3197 0.063 Uiso 1 1 calc R U . . .
C25 C 1.1741(3) 0.9534(2) 0.2753(3) 0.0497(10) Uani 1 1 d . . . . .
H25A H 1.2072 1.0052 0.2731 0.060 Uiso 1 1 calc R U . . .
H25B H 1.2248 0.9289 0.3335 0.060 Uiso 1 1 calc R U . . .
C26 C 1.1714(3) 0.9025(2) 0.2002(3) 0.0467(10) Uani 1 1 d . . . . .
H26A H 1.2522 0.8932 0.2095 0.056 Uiso 1 1 calc R U . . .
H26B H 1.1293 0.9304 0.1427 0.056 Uiso 1 1 calc R U . . .
C27 C 1.1122(3) 0.8238(2) 0.1951(3) 0.0443(10) Uani 1 1 d . . . . .
H27A H 1.1591 0.7933 0.2498 0.053 Uiso 1 1 calc R U . . .
H27B H 1.1086 0.7939 0.1432 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8681(3) 0.69588(17) 0.0723(2) 0.0275(7) Uani 1 1 d . . . . .
H28 H 0.8304 0.7355 0.0238 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9692(3) 0.6607(2) 0.0609(3) 0.0492(10) Uani 1 1 d . . . . .
H29A H 1.0112 0.6231 0.1100 0.059 Uiso 1 1 calc R U . . .
H29B H 1.0243 0.7027 0.0646 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9266(4) 0.6185(2) -0.0292(3) 0.0602(12) Uani 1 1 d . . . . .
H30A H 0.8904 0.6570 -0.0783 0.072 Uiso 1 1 calc R U . . .
H30B H 0.9939 0.5948 -0.0339 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8394(4) 0.5558(2) -0.0394(3) 0.0602(12) Uani 1 1 d . . . . .
H31A H 0.8774 0.5148 0.0064 0.072 Uiso 1 1 calc R U . . .
H31B H 0.8114 0.5312 -0.0990 0.072 Uiso 1 1 calc R U . . .
C32 C 0.7372(4) 0.5895(2) -0.0291(3) 0.0615(12) Uani 1 1 d . . . . .
H32A H 0.6840 0.5467 -0.0316 0.074 Uiso 1 1 calc R U . . .
H32B H 0.6936 0.6256 -0.0794 0.074 Uiso 1 1 calc R U . . .
C33 C 0.7772(3) 0.6339(2) 0.0598(2) 0.0423(9) Uani 1 1 d . . . . .
H33A H 0.7089 0.6592 0.0616 0.051 Uiso 1 1 calc R U . . .
H33B H 0.8101 0.5961 0.1099 0.051 Uiso 1 1 calc R U . . .
N1 N 0.5233(2) 0.79875(14) 0.22333(16) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.6581(2) 0.72423(13) 0.31535(15) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.82215(19) 0.69944(13) 0.29970(15) 0.0190(5) Uani 1 1 d . . . . .
P1 P 0.90525(7) 0.74569(4) 0.17977(5) 0.02241(18) Uani 1 1 d . . . . .
Co1 Co 0.74824(3) 0.76700(2) 0.19995(3) 0.02044(10) Uani 1 1 d . . . . .
Br1 Br 0.66638(3) 0.85388(2) 0.07919(2) 0.02984(9) 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
C1 N1 1.367(3) . ?
C1 N2 1.369(3) . ?
C1 Co1 1.919(3) . ?
C2 C3 1.343(4) . ?
C2 N1 1.388(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C9 1.399(4) . ?
C4 N1 1.451(4) . ?
C5 C6 1.395(4) . ?
C5 C10 1.516(4) . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.515(4) . ?
C10 C12 1.521(5) . ?
C10 C11 1.529(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.530(5) . ?
C13 C14 1.532(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.356(3) . ?
C16 C17 1.360(4) . ?
C16 N2 1.414(3) . ?
C17 C18 1.417(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.350(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.443(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(4) . ?
C20 N3 1.403(3) . ?
C21 P1 1.767(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.531(4) . ?
C22 C27 1.532(4) . ?
C22 P1 1.835(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.531(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(4) . ?
C28 C33 1.520(4) . ?
C28 P1 1.848(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.534(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.503(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.538(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N3 Co1 1.897(2) . ?
P1 Co1 2.2179(9) . ?
Co1 Br1 2.3427(5) . ?

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 C1 N2 103.2(2) . . ?
N1 C1 Co1 143.9(2) . . ?
N2 C1 Co1 112.8(2) . . ?
C3 C2 N1 107.9(3) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 105.8(2) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C5 C4 C9 123.5(3) . . ?
C5 C4 N1 117.4(3) . . ?
C9 C4 N1 119.1(3) . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 C10 119.9(3) . . ?
C4 C5 C10 122.9(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.5(3) . . ?
C8 C9 C13 120.5(3) . . ?
C4 C9 C13 123.0(3) . . ?
C5 C10 C12 112.2(3) . . ?
C5 C10 C11 111.3(3) . . ?
C12 C10 C11 110.4(3) . . ?
C5 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.3(3) . . ?
C9 C13 C14 111.3(3) . . ?
C15 C13 C14 110.3(3) . . ?
C9 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.9(3) . . ?
N3 C16 N2 110.4(2) . . ?
C17 C16 N2 124.8(3) . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 H17 121.8 . . ?
C18 C17 H17 121.8 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 N3 118.2(3) . . ?
C21 C20 C19 125.6(3) . . ?
N3 C20 C19 116.1(3) . . ?
C20 C21 P1 113.9(2) . . ?
C20 C21 H21 123.0 . . ?
P1 C21 H21 123.0 . . ?
C23 C22 C27 109.9(3) . . ?
C23 C22 P1 108.2(2) . . ?
C27 C22 P1 117.4(2) . . ?
C23 C22 H22 107.0 . . ?
C27 C22 H22 107.0 . . ?
P1 C22 H22 107.0 . . ?
C24 C23 C22 111.7(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 112.1(3) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 110.7(3) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 112.2(3) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C22 111.5(3) . . ?
C26 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C33 110.7(3) . . ?
C29 C28 P1 116.2(2) . . ?
C33 C28 P1 107.6(2) . . ?
C29 C28 H28 107.3 . . ?
C33 C28 H28 107.3 . . ?
P1 C28 H28 107.3 . . ?
C28 C29 C30 111.1(3) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 111.5(3) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 110.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 111.5(3) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C28 C33 C32 112.4(3) . . ?
C28 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 125.0(2) . . ?
C2 N1 C4 124.0(2) . . ?
C1 N2 C3 112.3(2) . . ?
C1 N2 C16 116.9(2) . . ?
C3 N2 C16 130.8(2) . . ?
C16 N3 C20 119.9(2) . . ?
C16 N3 Co1 117.77(18) . . ?
C20 N3 Co1 122.30(19) . . ?
C21 P1 C22 110.56(14) . . ?
C21 P1 C28 110.73(14) . . ?
C22 P1 C28 108.87(14) . . ?
C21 P1 Co1 101.09(10) . . ?
C22 P1 Co1 113.88(10) . . ?
C28 P1 Co1 111.55(10) . . ?
N3 Co1 C1 82.12(11) . . ?
N3 Co1 P1 84.43(7) . . ?
C1 Co1 P1 166.52(9) . . ?
N3 Co1 Br1 176.97(7) . . ?
C1 Co1 Br1 100.01(8) . . ?
P1 Co1 Br1 93.47(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
N1 C2 C3 N2 -0.2(3) . . . . ?
C9 C4 C5 C6 -1.3(4) . . . . ?
N1 C4 C5 C6 179.9(3) . . . . ?
C9 C4 C5 C10 176.7(3) . . . . ?
N1 C4 C5 C10 -2.2(4) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C10 C5 C6 C7 -177.2(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C4 0.1(5) . . . . ?
C7 C8 C9 C13 179.4(3) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
N1 C4 C9 C8 179.6(3) . . . . ?
C5 C4 C9 C13 -178.5(3) . . . . ?
N1 C4 C9 C13 0.3(4) . . . . ?
C6 C5 C10 C12 -62.4(4) . . . . ?
C4 C5 C10 C12 119.7(4) . . . . ?
C6 C5 C10 C11 61.8(4) . . . . ?
C4 C5 C10 C11 -116.1(4) . . . . ?
C8 C9 C13 C15 -50.5(4) . . . . ?
C4 C9 C13 C15 128.7(3) . . . . ?
C8 C9 C13 C14 73.6(4) . . . . ?
C4 C9 C13 C14 -107.1(3) . . . . ?
N3 C16 C17 C18 1.5(4) . . . . ?
N2 C16 C17 C18 -178.5(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C21 -177.4(3) . . . . ?
C18 C19 C20 N3 1.4(4) . . . . ?
N3 C20 C21 P1 0.0(3) . . . . ?
C19 C20 C21 P1 178.8(2) . . . . ?
C27 C22 C23 C24 55.1(4) . . . . ?
P1 C22 C23 C24 -175.7(3) . . . . ?
C22 C23 C24 C25 -55.4(4) . . . . ?
C23 C24 C25 C26 54.2(4) . . . . ?
C24 C25 C26 C27 -54.5(4) . . . . ?
C25 C26 C27 C22 55.9(4) . . . . ?
C23 C22 C27 C26 -55.3(4) . . . . ?
P1 C22 C27 C26 -179.3(3) . . . . ?
C33 C28 C29 C30 54.7(4) . . . . ?
P1 C28 C29 C30 177.9(3) . . . . ?
C28 C29 C30 C31 -57.2(4) . . . . ?
C29 C30 C31 C32 56.9(5) . . . . ?
C30 C31 C32 C33 -54.8(5) . . . . ?
C29 C28 C33 C32 -53.3(4) . . . . ?
P1 C28 C33 C32 178.7(2) . . . . ?
C31 C32 C33 C28 53.6(4) . . . . ?
N2 C1 N1 C2 0.0(3) . . . . ?
Co1 C1 N1 C2 -178.1(3) . . . . ?
N2 C1 N1 C4 -174.7(2) . . . . ?
Co1 C1 N1 C4 7.3(5) . . . . ?
C3 C2 N1 C1 0.2(3) . . . . ?
C3 C2 N1 C4 174.8(3) . . . . ?
C5 C4 N1 C1 86.2(3) . . . . ?
C9 C4 N1 C1 -92.7(3) . . . . ?
C5 C4 N1 C2 -87.7(3) . . . . ?
C9 C4 N1 C2 93.4(3) . . . . ?
N1 C1 N2 C3 -0.1(3) . . . . ?
Co1 C1 N2 C3 178.68(18) . . . . ?
N1 C1 N2 C16 178.9(2) . . . . ?
Co1 C1 N2 C16 -2.3(3) . . . . ?
C2 C3 N2 C1 0.2(3) . . . . ?
C2 C3 N2 C16 -178.6(3) . . . . ?
N3 C16 N2 C1 2.6(3) . . . . ?
C17 C16 N2 C1 -177.3(3) . . . . ?
N3 C16 N2 C3 -178.6(3) . . . . ?
C17 C16 N2 C3 1.4(5) . . . . ?
C17 C16 N3 C20 -1.6(4) . . . . ?
N2 C16 N3 C20 178.4(2) . . . . ?
C17 C16 N3 Co1 178.2(2) . . . . ?
N2 C16 N3 Co1 -1.8(3) . . . . ?
C21 C20 N3 C16 179.0(3) . . . . ?
C19 C20 N3 C16 0.1(4) . . . . ?
C21 C20 N3 Co1 -0.8(4) . . . . ?
C19 C20 N3 Co1 -179.73(19) . . . . ?
C20 C21 P1 C22 121.5(2) . . . . ?
C20 C21 P1 C28 -117.8(2) . . . . ?
C20 C21 P1 Co1 0.6(2) . . . . ?
C23 C22 P1 C21 -72.3(2) . . . . ?
C27 C22 P1 C21 52.7(3) . . . . ?
C23 C22 P1 C28 165.9(2) . . . . ?
C27 C22 P1 C28 -69.2(3) . . . . ?
C23 C22 P1 Co1 40.7(2) . . . . ?
C27 C22 P1 Co1 165.7(2) . . . . ?
C29 C28 P1 C21 -53.9(3) . . . . ?
C33 C28 P1 C21 70.9(2) . . . . ?
C29 C28 P1 C22 67.9(3) . . . . ?
C33 C28 P1 C22 -167.4(2) . . . . ?
C29 C28 P1 Co1 -165.6(2) . . . . ?
C33 C28 P1 Co1 -40.9(2) . . . . ?
C16 N3 Co1 C1 0.5(2) . . . . ?
C20 N3 Co1 C1 -179.7(2) . . . . ?
C16 N3 Co1 P1 -178.9(2) . . . . ?
C20 N3 Co1 P1 0.9(2) . . . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbts150115
_database_code_depnum_ccdc_archive 'CCDC 1440380'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H90 Co2 N8 P2'
_chemical_formula_sum            'C66 H90 Co2 N8 P2'
_chemical_formula_weight         1175.25

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8520(12)
_cell_length_b                   16.6741(13)
_cell_length_c                   18.3766(15)
_cell_angle_alpha                66.340(2)
_cell_angle_beta                 84.429(2)
_cell_angle_gamma                66.370(2)
_cell_volume                     3807.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4625
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.72

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48347
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.213
_diffrn_reflns_theta_max         28.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18344
_reflns_number_gt                8029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²] 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         18344
_refine_ls_number_parameters     699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2122
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_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_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
C1 C 0.8573(3) 0.8899(3) 0.8241(2) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.7046(3) 0.9097(3) 0.8650(2) 0.0272(9) Uani 1 1 d . . . . .
H2 H 0.6527 0.9121 0.8997 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6943(3) 0.9288(3) 0.7851(2) 0.0273(9) Uani 1 1 d . . . . .
C4 C 0.8392(3) 0.8701(3) 0.9643(2) 0.0320(10) Uani 1 1 d . . . . .
C5 C 0.8345(3) 0.9496(4) 0.9758(3) 0.0400(12) Uani 1 1 d . . . . .
C6 C 0.8775(4) 0.9322(5) 1.0478(3) 0.0568(15) Uani 1 1 d . . . . .
H6 H 0.8758 0.9844 1.0578 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9214(4) 0.8429(6) 1.1033(3) 0.0719(19) Uani 1 1 d . . . . .
H7 H 0.9517 0.8334 1.1509 0.086 Uiso 1 1 calc R U . . .
C8 C 0.9234(4) 0.7660(5) 1.0927(3) 0.0581(16) Uani 1 1 d . . . . .
H8 H 0.9529 0.7041 1.1337 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8822(3) 0.7772(3) 1.0219(3) 0.0392(11) Uani 1 1 d . . . . .
C10 C 0.7896(4) 1.0500(4) 0.9141(3) 0.0481(13) Uani 1 1 d . . . . .
H10 H 0.7552 1.0489 0.8705 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8694(4) 1.0874(4) 0.8775(4) 0.0666(17) Uani 1 1 d . . . . .
H11A H 0.9098 1.0815 0.9201 0.100 Uiso 1 1 calc R U . . .
H11B H 0.8382 1.1546 0.8411 0.100 Uiso 1 1 calc R U . . .
H11C H 0.9113 1.0501 0.8481 0.100 Uiso 1 1 calc R U . . .
C12 C 0.7125(4) 1.1174(5) 0.9485(4) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.6582 1.0965 0.9661 0.119 Uiso 1 1 calc R U . . .
H12B H 0.6869 1.1825 0.9074 0.119 Uiso 1 1 calc R U . . .
H12C H 0.7433 1.1161 0.9940 0.119 Uiso 1 1 calc R U . . .
C13 C 0.8913(4) 0.6916(4) 1.0071(3) 0.0536(14) Uani 1 1 d . . . . .
H13 H 0.8360 0.7121 0.9681 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8853(5) 0.6087(4) 1.0843(4) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.9428 0.5831 1.1212 0.116 Uiso 1 1 calc R U . . .
H14B H 0.8843 0.5580 1.0705 0.116 Uiso 1 1 calc R U . . .
H14C H 0.8250 0.6328 1.1096 0.116 Uiso 1 1 calc R U . . .
C15 C 0.9886(4) 0.6529(4) 0.9714(3) 0.0571(15) Uani 1 1 d . . . . .
H15A H 0.9927 0.7034 0.9217 0.086 Uiso 1 1 calc R U . . .
H15B H 0.9914 0.5991 0.9604 0.086 Uiso 1 1 calc R U . . .
H15C H 1.0438 0.6314 1.0092 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8333(3) 0.9191(3) 0.6898(2) 0.0223(8) Uani 1 1 d . . . . .
C17 C 0.7836(3) 0.9389(3) 0.6224(2) 0.0288(9) Uani 1 1 d . . . . .
H17 H 0.7154 0.9514 0.6211 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8372(3) 0.9402(3) 0.5544(2) 0.0359(11) Uani 1 1 d . . . . .
H18 H 0.8047 0.9543 0.5060 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9350(3) 0.9216(3) 0.5576(2) 0.0376(11) Uani 1 1 d . . . . .
H19 H 0.9701 0.9227 0.5114 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9858(3) 0.9003(3) 0.6296(2) 0.0291(9) Uani 1 1 d . . . . .
C21 C 1.0845(3) 0.8796(3) 0.6384(2) 0.0336(10) Uani 1 1 d . . . . .
H21 H 1.1278 0.8739 0.5975 0.040 Uiso 1 1 calc R U . . .
C22 C 1.2292(3) 0.7482(3) 0.7750(3) 0.0402(11) Uani 1 1 d . . . . .
H22 H 1.2565 0.7441 0.8246 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1925(4) 0.6682(4) 0.7982(3) 0.0592(16) Uani 1 1 d . . . . .
H23A H 1.1602 0.6740 0.7506 0.071 Uiso 1 1 calc R U . . .
H23B H 1.1430 0.6743 0.8379 0.071 Uiso 1 1 calc R U . . .
C24 C 1.2785(5) 0.5693(4) 0.8335(5) 0.0853(16) Uani 1 1 d . . . . .
H24A H 1.3069 0.5611 0.8838 0.102 Uiso 1 1 calc R U . . .
H24B H 1.2534 0.5188 0.8457 0.102 Uiso 1 1 calc R U . . .
C25 C 1.3576(5) 0.5590(4) 0.7760(5) 0.0853(16) Uani 1 1 d . . . . .
H25A H 1.3306 0.5613 0.7277 0.102 Uiso 1 1 calc R U . . .
H25B H 1.4129 0.4962 0.8009 0.102 Uiso 1 1 calc R U . . .
C26 C 1.3956(4) 0.6370(4) 0.7523(4) 0.0733(19) Uani 1 1 d . . . . .
H26A H 1.4436 0.6308 0.7116 0.088 Uiso 1 1 calc R U . . .
H26B H 1.4303 0.6298 0.7994 0.088 Uiso 1 1 calc R U . . .
C27 C 1.3120(4) 0.7357(4) 0.7192(3) 0.0523(14) Uani 1 1 d . . . . .
H27A H 1.2846 0.7465 0.6675 0.063 Uiso 1 1 calc R U . . .
H27B H 1.3388 0.7844 0.7093 0.063 Uiso 1 1 calc R U . . .
C28 C 1.1769(3) 0.9542(3) 0.7112(3) 0.0362(11) Uani 1 1 d . . . . .
H28 H 1.2275 0.9452 0.6719 0.043 Uiso 1 1 calc R U . . .
C29 C 1.2271(4) 0.9466(4) 0.7825(3) 0.0526(14) Uani 1 1 d . . . . .
H29A H 1.2812 0.8827 0.8061 0.063 Uiso 1 1 calc R U . . .
H29B H 1.1791 0.9536 0.8233 0.063 Uiso 1 1 calc R U . . .
C30 C 1.2693(4) 1.0237(5) 0.7601(4) 0.0647(17) Uani 1 1 d . . . . .
H30A H 1.2951 1.0208 0.8092 0.078 Uiso 1 1 calc R U . . .
H30B H 1.3250 1.0103 0.7264 0.078 Uiso 1 1 calc R U . . .
C31 C 1.1930(5) 1.1216(5) 0.7163(4) 0.0702(18) Uani 1 1 d . . . . .
H31A H 1.2250 1.1676 0.6970 0.084 Uiso 1 1 calc R U . . .
H31B H 1.1440 1.1396 0.7534 0.084 Uiso 1 1 calc R U . . .
C32 C 1.1407(5) 1.1286(4) 0.6464(4) 0.0645(16) Uani 1 1 d . . . . .
H32A H 1.1880 1.1189 0.6058 0.077 Uiso 1 1 calc R U . . .
H32B H 1.0879 1.1932 0.6219 0.077 Uiso 1 1 calc R U . . .
C33 C 1.0963(4) 1.0551(3) 0.6716(3) 0.0518(13) Uani 1 1 d . . . . .
H33A H 1.0638 1.0603 0.6245 0.062 Uiso 1 1 calc R U . . .
H33B H 1.0458 1.0673 0.7096 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5800(4) 0.8833(3) 0.7064(3) 0.0488(9) Uani 1 1 d . . . . .
C35 C 0.5722(3) 0.7448(4) 0.6978(3) 0.0397(11) Uani 1 1 d . . . . .
H35 H 0.5863 0.6798 0.7097 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5089(4) 0.8208(4) 0.6391(3) 0.0431(12) Uani 1 1 d . . . . .
H36 H 0.4696 0.8199 0.6019 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6699(3) 0.7166(3) 0.8111(3) 0.0438(12) Uani 1 1 d . . . . .
C38 C 0.6210(4) 0.6956(3) 0.8808(3) 0.0457(12) Uani 1 1 d . . . . .
C39 C 0.6760(4) 0.6207(4) 0.9517(3) 0.0643(16) Uani 1 1 d . . . . .
H39 H 0.6444 0.6052 0.9998 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7750(5) 0.5703(4) 0.9509(4) 0.0682(17) Uani 1 1 d . . . . .
H40 H 0.8111 0.5200 0.9987 0.082 Uiso 1 1 calc R U . . .
C41 C 0.8230(4) 0.5914(4) 0.8818(4) 0.0624(16) Uani 1 1 d . . . . .
H41 H 0.8914 0.5547 0.8828 0.075 Uiso 1 1 calc R U . . .
C42 C 0.7723(4) 0.6666(4) 0.8098(3) 0.0519(14) Uani 1 1 d . . . . .
C43 C 0.5118(4) 0.7490(4) 0.8822(3) 0.0520(14) Uani 1 1 d . . . . .
H43 H 0.4809 0.7723 0.8277 0.062 Uiso 1 1 calc R U . . .
C44 C 0.4922(4) 0.8355(4) 0.8994(4) 0.0670(17) Uani 1 1 d . . . . .
H44A H 0.5219 0.8151 0.9526 0.100 Uiso 1 1 calc R U . . .
H44B H 0.4210 0.8711 0.8973 0.100 Uiso 1 1 calc R U . . .
H44C H 0.5212 0.8764 0.8595 0.100 Uiso 1 1 calc R U . . .
C45 C 0.4604(5) 0.6870(5) 0.9415(4) 0.086(2) Uani 1 1 d . . . . .
H45A H 0.4804 0.6271 0.9345 0.128 Uiso 1 1 calc R U . . .
H45B H 0.3888 0.7216 0.9312 0.128 Uiso 1 1 calc R U . . .
H45C H 0.4796 0.6732 0.9961 0.128 Uiso 1 1 calc R U . . .
C46 C 0.8241(4) 0.6888(4) 0.7355(3) 0.0546(15) Uani 1 1 d . . . . .
H46 H 0.7848 0.7568 0.7002 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8297(5) 0.6285(5) 0.6893(4) 0.089(2) Uani 1 1 d . . . . .
H47A H 0.8623 0.5607 0.7238 0.134 Uiso 1 1 calc R U . . .
H47B H 0.8675 0.6441 0.6427 0.134 Uiso 1 1 calc R U . . .
H47C H 0.7629 0.6422 0.6718 0.134 Uiso 1 1 calc R U . . .
C48 C 0.9278(4) 0.6814(4) 0.7505(4) 0.0677(17) Uani 1 1 d . . . . .
H48A H 0.9255 0.7112 0.7874 0.102 Uiso 1 1 calc R U . . .
H48B H 0.9509 0.7142 0.6999 0.102 Uiso 1 1 calc R U . . .
H48C H 0.9731 0.6141 0.7737 0.102 Uiso 1 1 calc R U . . .
C49 C 0.4544(3) 0.9966(3) 0.5989(2) 0.0314(10) Uani 1 1 d . . . . .
C50 C 0.3885(3) 1.0292(4) 0.5350(3) 0.0368(11) Uani 1 1 d . . . . .
H50 H 0.3787 0.9868 0.5173 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3373(4) 1.1278(4) 0.4981(3) 0.0492(13) Uani 1 1 d . . . . .
H51 H 0.2935 1.1549 0.4522 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3510(4) 1.1864(4) 0.5293(3) 0.0495(13) Uani 1 1 d . . . . .
H52 H 0.3145 1.2534 0.5056 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4157(3) 1.1483(4) 0.5929(3) 0.0417(12) Uani 1 1 d . . . . .
C54 C 0.4298(4) 1.2036(3) 0.6338(3) 0.0513(13) Uani 1 1 d . . . . .
H54A H 0.3734 1.2202 0.6660 0.062 Uiso 1 1 calc R U . . .
H54B H 0.4322 1.2637 0.5936 0.062 Uiso 1 1 calc R U . . .
C55 C 0.6247(4) 1.1982(3) 0.6475(3) 0.0491(13) Uani 1 1 d . . . . .
H55 H 0.5864 1.2670 0.6371 0.059 Uiso 1 1 calc R U . . .
C56 C 0.7180(4) 1.1659(4) 0.6944(3) 0.0558(14) Uani 1 1 d . . . . .
H56A H 0.7510 1.0955 0.7146 0.067 Uiso 1 1 calc R U . . .
H56B H 0.7020 1.1833 0.7411 0.067 Uiso 1 1 calc R U . . .
C57 C 0.7895(5) 1.2091(4) 0.6465(4) 0.0749(19) Uani 1 1 d . . . . .
H57A H 0.7604 1.2788 0.6319 0.090 Uiso 1 1 calc R U . . .
H57B H 0.8517 1.1814 0.6797 0.090 Uiso 1 1 calc R U . . .
C58 C 0.8113(5) 1.1897(5) 0.5722(4) 0.084(2) Uani 1 1 d . . . . .
H58A H 0.8415 1.1200 0.5863 0.101 Uiso 1 1 calc R U . . .
H58B H 0.8581 1.2173 0.5422 0.101 Uiso 1 1 calc R U . . .
C59 C 0.7134(6) 1.2352(5) 0.5203(4) 0.086(2) Uani 1 1 d . . . . .
H59A H 0.6831 1.3048 0.5067 0.104 Uiso 1 1 calc R U . . .
H59B H 0.7267 1.2252 0.4701 0.104 Uiso 1 1 calc R U . . .
C60 C 0.6439(5) 1.1906(4) 0.5651(3) 0.0652(17) Uani 1 1 d . . . . .
H60A H 0.6717 1.1225 0.5734 0.078 Uiso 1 1 calc R U . . .
H60B H 0.5804 1.2225 0.5327 0.078 Uiso 1 1 calc R U . . .
C61 C 0.5116(3) 1.1594(3) 0.7885(3) 0.0374(11) Uani 1 1 d . . . . .
H61 H 0.5741 1.1304 0.8227 0.045 Uiso 1 1 calc R U . . .
C62 C 0.4462(3) 1.1067(4) 0.8362(3) 0.0486(13) Uani 1 1 d . . . . .
H62A H 0.3852 1.1305 0.8028 0.058 Uiso 1 1 calc R U . . .
H62B H 0.4816 1.0378 0.8480 0.058 Uiso 1 1 calc R U . . .
C63 C 0.4189(4) 1.1191(4) 0.9130(3) 0.0553(14) Uani 1 1 d . . . . .
H63A H 0.4790 1.0903 0.9489 0.066 Uiso 1 1 calc R U . . .
H63B H 0.3747 1.0864 0.9397 0.066 Uiso 1 1 calc R U . . .
C64 C 0.3671(4) 1.2253(4) 0.8957(3) 0.0598(15) Uani 1 1 d . . . . .
H64A H 0.3053 1.2530 0.8620 0.072 Uiso 1 1 calc R U . . .
H64B H 0.3498 1.2336 0.9463 0.072 Uiso 1 1 calc R U . . .
C65 C 0.4325(4) 1.2770(4) 0.8536(3) 0.0623(16) Uani 1 1 d . . . . .
H65A H 0.4913 1.2532 0.8896 0.075 Uiso 1 1 calc R U . . .
H65B H 0.3963 1.3459 0.8412 0.075 Uiso 1 1 calc R U . . .
C66 C 0.4661(4) 1.2630(4) 0.7752(3) 0.0598(15) Uani 1 1 d . . . . .
H66A H 0.4085 1.2966 0.7358 0.072 Uiso 1 1 calc R U . . .
H66B H 0.5146 1.2918 0.7529 0.072 Uiso 1 1 calc R U . . .
N1 N 0.8022(2) 0.8862(2) 0.88728(18) 0.0270(8) Uani 1 1 d . . . . .
N2 N 0.7925(2) 0.9135(2) 0.76342(18) 0.0235(7) Uani 1 1 d . . . . .
N3 N 0.9306(2) 0.9026(2) 0.69566(18) 0.0255(8) Uani 1 1 d . . . . .
N4 N 1.0422(3) 0.8553(3) 0.8846(2) 0.0356(9) Uani 1 1 d . . . . .
N5 N 1.0810(3) 0.8406(3) 0.9407(2) 0.0541(12) Uani 1 1 d . . . . .
N6 N 0.6151(3) 0.7795(3) 0.7394(2) 0.0488(9) Uani 1 1 d . . . . .
N7 N 0.5117(2) 0.9010(3) 0.6431(2) 0.0312(8) Uani 1 1 d . . . . .
N8 N 0.4733(3) 1.0511(3) 0.6281(2) 0.0323(8) Uani 1 1 d . . . . .
P1 P 1.12361(8) 0.86482(9) 0.73179(6) 0.0334(3) Uani 1 1 d . . . . .
P2 P 0.54563(10) 1.13347(9) 0.69918(8) 0.0430(3) Uani 1 1 d . . . . .
Co1 Co 0.98790(4) 0.87753(4) 0.79479(3) 0.02802(16) Uani 1 1 d . . . . .
Co2 Co 0.57899(4) 0.98769(5) 0.70962(4) 0.03627(18) 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
C1 N1 1.349(4) . ?
C1 N2 1.370(5) . ?
C1 Co1 1.914(4) . ?
C2 C3 1.382(5) . ?
C2 N1 1.399(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.422(5) . ?
C3 Co2 1.960(4) . ?
C4 C9 1.396(6) . ?
C4 C5 1.398(6) . ?
C4 N1 1.451(5) . ?
C5 C6 1.396(7) . ?
C5 C10 1.503(7) . ?
C6 C7 1.347(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9500 . ?
C9 C13 1.510(7) . ?
C10 C11 1.533(7) . ?
C10 C12 1.541(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.530(7) . ?
C13 C14 1.559(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.356(5) . ?
C16 N3 1.364(5) . ?
C16 N2 1.411(4) . ?
C17 C18 1.413(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.430(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(6) . ?
C20 N3 1.403(5) . ?
C21 P1 1.755(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.525(6) . ?
C22 C23 1.531(7) . ?
C22 P1 1.852(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.544(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.524(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.507(6) . ?
C28 C33 1.538(7) . ?
C28 P1 1.851(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.544(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.496(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N6 1.459(6) . ?
C34 N7 1.476(6) . ?
C34 Co2 1.760(5) . ?
C35 C36 1.341(6) . ?
C35 N6 1.438(6) . ?
C35 H35 0.9500 . ?
C36 N7 1.385(6) . ?
C36 H36 0.9500 . ?
C37 N6 1.383(6) . ?
C37 C38 1.398(7) . ?
C37 C42 1.415(7) . ?
C38 C39 1.416(7) . ?
C38 C43 1.509(7) . ?
C39 C40 1.371(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.413(7) . ?
C41 H41 0.9500 . ?
C42 C46 1.486(7) . ?
C43 C44 1.509(7) . ?
C43 C45 1.549(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.532(8) . ?
C46 C48 1.537(8) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N8 1.349(5) . ?
C49 C50 1.384(6) . ?
C49 N7 1.390(5) . ?
C50 C51 1.394(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.399(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.352(7) . ?
C52 H52 0.9500 . ?
C53 N8 1.390(6) . ?
C53 C54 1.483(7) . ?
C54 P2 1.852(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.488(7) . ?
C55 C60 1.558(7) . ?
C55 P2 1.851(5) . ?
C55 H55 1.0000 . ?
C56 C57 1.531(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.503(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.550(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.502(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.502(6) . ?
C61 C62 1.544(6) . ?
C61 P2 1.836(4) . ?
C61 H61 1.0000 . ?
C62 C63 1.501(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.527(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.508(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.555(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N3 Co1 1.904(3) . ?
N4 N5 1.120(5) . ?
N4 Co1 1.742(4) . ?
N8 Co2 1.918(4) . ?
P1 Co1 2.2020(11) . ?
P2 Co2 2.2066(14) . ?

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 C1 N2 104.0(3) . . ?
N1 C1 Co1 140.9(3) . . ?
N2 C1 Co1 115.1(2) . . ?
C3 C2 N1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 101.2(3) . . ?
C2 C3 Co2 132.8(3) . . ?
N2 C3 Co2 124.9(3) . . ?
C9 C4 C5 122.7(4) . . ?
C9 C4 N1 119.8(4) . . ?
C5 C4 N1 117.5(4) . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C10 119.8(5) . . ?
C4 C5 C10 123.4(4) . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.6(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 116.9(5) . . ?
C4 C9 C13 122.1(4) . . ?
C8 C9 C13 120.9(5) . . ?
C5 C10 C11 110.9(4) . . ?
C5 C10 C12 111.7(5) . . ?
C11 C10 C12 110.5(5) . . ?
C5 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 111.2(4) . . ?
C9 C13 C14 112.8(5) . . ?
C15 C13 C14 108.2(4) . . ?
C9 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 124.5(3) . . ?
C17 C16 N2 125.4(3) . . ?
N3 C16 N2 110.0(3) . . ?
C16 C17 C18 117.5(4) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 N3 117.4(4) . . ?
C21 C20 C19 124.9(4) . . ?
N3 C20 C19 117.7(4) . . ?
C20 C21 P1 114.2(3) . . ?
C20 C21 H21 122.9 . . ?
P1 C21 H21 122.9 . . ?
C27 C22 C23 110.6(4) . . ?
C27 C22 P1 113.0(3) . . ?
C23 C22 P1 109.1(3) . . ?
C27 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
P1 C22 H22 108.0 . . ?
C22 C23 C24 111.0(4) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.9(5) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.7(5) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 111.4(5) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C22 113.0(4) . . ?
C26 C27 H27A 109.0 . . ?
C22 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C22 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C33 109.6(4) . . ?
C29 C28 P1 115.2(3) . . ?
C33 C28 P1 109.5(3) . . ?
C29 C28 H28 107.4 . . ?
C33 C28 H28 107.4 . . ?
P1 C28 H28 107.4 . . ?
C28 C29 C30 111.8(4) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.8(5) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 112.6(5) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 111.3(5) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C28 110.2(4) . . ?
C32 C33 H33A 109.6 . . ?
C28 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C28 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N6 C34 N7 95.9(4) . . ?
N6 C34 Co2 150.0(4) . . ?
N7 C34 Co2 114.0(3) . . ?
C36 C35 N6 107.5(4) . . ?
C36 C35 H35 126.2 . . ?
N6 C35 H35 126.2 . . ?
C35 C36 N7 107.0(4) . . ?
C35 C36 H36 126.5 . . ?
N7 C36 H36 126.5 . . ?
N6 C37 C38 119.1(4) . . ?
N6 C37 C42 118.3(5) . . ?
C38 C37 C42 122.1(5) . . ?
C37 C38 C39 118.5(5) . . ?
C37 C38 C43 122.0(4) . . ?
C39 C38 C43 119.5(5) . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 116.9(5) . . ?
C41 C42 C46 121.1(5) . . ?
C37 C42 C46 122.0(5) . . ?
C38 C43 C44 110.5(5) . . ?
C38 C43 C45 114.0(5) . . ?
C44 C43 C45 110.0(5) . . ?
C38 C43 H43 107.3 . . ?
C44 C43 H43 107.3 . . ?
C45 C43 H43 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C47 113.4(5) . . ?
C42 C46 C48 112.6(5) . . ?
C47 C46 C48 109.9(5) . . ?
C42 C46 H46 106.9 . . ?
C47 C46 H46 106.9 . . ?
C48 C46 H46 106.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 126.1(4) . . ?
N8 C49 N7 109.3(4) . . ?
C50 C49 N7 124.6(4) . . ?
C49 C50 C51 116.2(4) . . ?
C49 C50 H50 121.9 . . ?
C51 C50 H50 121.9 . . ?
C50 C51 C52 119.3(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 N8 122.1(5) . . ?
C52 C53 C54 124.3(5) . . ?
N8 C53 C54 113.6(4) . . ?
C53 C54 P2 110.6(3) . . ?
C53 C54 H54A 109.5 . . ?
P2 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
P2 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C60 112.1(5) . . ?
C56 C55 P2 114.0(4) . . ?
C60 C55 P2 108.0(4) . . ?
C56 C55 H55 107.5 . . ?
C60 C55 H55 107.5 . . ?
P2 C55 H55 107.5 . . ?
C55 C56 C57 113.4(5) . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C56 110.9(5) . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 108.6(5) . . ?
C57 C58 H58A 110.0 . . ?
C59 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
C59 C58 H58B 110.0 . . ?
H58A C58 H58B 108.3 . . ?
C60 C59 C58 109.7(5) . . ?
C60 C59 H59A 109.7 . . ?
C58 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C58 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C59 C60 C55 112.5(5) . . ?
C59 C60 H60A 109.1 . . ?
C55 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C55 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C66 C61 C62 111.6(4) . . ?
C66 C61 P2 116.3(3) . . ?
C62 C61 P2 109.2(3) . . ?
C66 C61 H61 106.4 . . ?
C62 C61 H61 106.4 . . ?
P2 C61 H61 106.4 . . ?
C63 C62 C61 113.3(4) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 109.4(4) . . ?
C62 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 C63 110.8(4) . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 112.0(5) . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C61 C66 C65 111.9(4) . . ?
C61 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
C61 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C4 123.3(3) . . ?
C2 N1 C4 126.1(3) . . ?
C1 N2 C16 115.4(3) . . ?
C1 N2 C3 114.2(3) . . ?
C16 N2 C3 130.4(3) . . ?
C16 N3 C20 118.8(3) . . ?
C16 N3 Co1 118.8(2) . . ?
C20 N3 Co1 122.3(3) . . ?
N5 N4 Co1 176.8(3) . . ?
C37 N6 C35 119.1(4) . . ?
C37 N6 C34 126.4(4) . . ?
C35 N6 C34 113.6(4) . . ?
C36 N7 C49 128.8(4) . . ?
C36 N7 C34 116.0(4) . . ?
C49 N7 C34 115.1(4) . . ?
C49 N8 C53 115.5(4) . . ?
C49 N8 Co2 117.1(3) . . ?
C53 N8 Co2 127.3(3) . . ?
C21 P1 C28 105.8(2) . . ?
C21 P1 C22 108.5(2) . . ?
C28 P1 C22 104.6(2) . . ?
C21 P1 Co1 101.54(14) . . ?
C28 P1 Co1 119.89(15) . . ?
C22 P1 Co1 115.67(14) . . ?
C61 P2 C55 105.7(2) . . ?
C61 P2 C54 103.4(2) . . ?
C55 P2 C54 102.7(2) . . ?
C61 P2 Co2 118.10(15) . . ?
C55 P2 Co2 122.06(16) . . ?
C54 P2 Co2 101.91(17) . . ?
N4 Co1 N3 178.90(15) . . ?
N4 Co1 C1 100.51(16) . . ?
N3 Co1 C1 80.53(15) . . ?
N4 Co1 P1 94.64(11) . . ?
N3 Co1 P1 84.34(10) . . ?
C1 Co1 P1 164.70(12) . . ?
C34 Co2 N8 83.9(2) . . ?
C34 Co2 C3 98.4(2) . . ?
N8 Co2 C3 174.41(15) . . ?
C34 Co2 P2 167.32(18) . . ?
N8 Co2 P2 83.85(11) . . ?
C3 Co2 P2 94.09(12) . . ?

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
N1 C2 C3 N2 0.8(4) . . . . ?
N1 C2 C3 Co2 -166.8(3) . . . . ?
C9 C4 C5 C6 1.5(6) . . . . ?
N1 C4 C5 C6 -175.0(4) . . . . ?
C9 C4 C5 C10 179.2(4) . . . . ?
N1 C4 C5 C10 2.7(6) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C10 C5 C6 C7 -177.7(5) . . . . ?
C5 C6 C7 C8 -1.9(8) . . . . ?
C6 C7 C8 C9 2.1(8) . . . . ?
C5 C4 C9 C8 -1.3(6) . . . . ?
N1 C4 C9 C8 175.2(4) . . . . ?
C5 C4 C9 C13 -176.8(4) . . . . ?
N1 C4 C9 C13 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.6(7) . . . . ?
C7 C8 C9 C13 175.0(5) . . . . ?
C6 C5 C10 C11 69.4(6) . . . . ?
C4 C5 C10 C11 -108.2(5) . . . . ?
C6 C5 C10 C12 -54.3(6) . . . . ?
C4 C5 C10 C12 128.0(5) . . . . ?
C4 C9 C13 C15 89.9(5) . . . . ?
C8 C9 C13 C15 -85.4(5) . . . . ?
C4 C9 C13 C14 -148.4(4) . . . . ?
C8 C9 C13 C14 36.2(6) . . . . ?
N3 C16 C17 C18 1.5(6) . . . . ?
N2 C16 C17 C18 -179.1(4) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 179.3(4) . . . . ?
C18 C19 C20 N3 -2.1(7) . . . . ?
N3 C20 C21 P1 -2.9(5) . . . . ?
C19 C20 C21 P1 175.8(4) . . . . ?
C27 C22 C23 C24 54.3(6) . . . . ?
P1 C22 C23 C24 179.2(4) . . . . ?
C22 C23 C24 C25 -56.6(7) . . . . ?
C23 C24 C25 C26 56.7(8) . . . . ?
C24 C25 C26 C27 -54.8(8) . . . . ?
C25 C26 C27 C22 53.3(7) . . . . ?
C23 C22 C27 C26 -53.2(6) . . . . ?
P1 C22 C27 C26 -175.9(4) . . . . ?
C33 C28 C29 C30 -55.9(5) . . . . ?
P1 C28 C29 C30 180.0(4) . . . . ?
C28 C29 C30 C31 52.8(6) . . . . ?
C29 C30 C31 C32 -51.5(7) . . . . ?
C30 C31 C32 C33 54.9(7) . . . . ?
C31 C32 C33 C28 -58.0(6) . . . . ?
C29 C28 C33 C32 58.8(5) . . . . ?
P1 C28 C33 C32 -173.9(4) . . . . ?
N6 C35 C36 N7 0.2(5) . . . . ?
N6 C37 C38 C39 170.4(5) . . . . ?
C42 C37 C38 C39 -1.2(7) . . . . ?
N6 C37 C38 C43 -8.4(7) . . . . ?
C42 C37 C38 C43 180.0(5) . . . . ?
C37 C38 C39 C40 -0.1(8) . . . . ?
C43 C38 C39 C40 178.7(5) . . . . ?
C38 C39 C40 C41 0.2(9) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C40 C41 C42 C37 -2.3(8) . . . . ?
C40 C41 C42 C46 -179.7(5) . . . . ?
N6 C37 C42 C41 -169.3(5) . . . . ?
C38 C37 C42 C41 2.4(7) . . . . ?
N6 C37 C42 C46 8.1(7) . . . . ?
C38 C37 C42 C46 179.8(4) . . . . ?
C37 C38 C43 C44 -89.2(6) . . . . ?
C39 C38 C43 C44 92.0(6) . . . . ?
C37 C38 C43 C45 146.2(5) . . . . ?
C39 C38 C43 C45 -32.6(7) . . . . ?
C41 C42 C46 C47 85.4(7) . . . . ?
C37 C42 C46 C47 -92.0(6) . . . . ?
C41 C42 C46 C48 -40.2(7) . . . . ?
C37 C42 C46 C48 142.5(5) . . . . ?
N8 C49 C50 C51 -0.2(6) . . . . ?
N7 C49 C50 C51 179.8(4) . . . . ?
C49 C50 C51 C52 -3.2(6) . . . . ?
C50 C51 C52 C53 2.3(7) . . . . ?
C51 C52 C53 N8 2.2(7) . . . . ?
C51 C52 C53 C54 -175.2(4) . . . . ?
C52 C53 C54 P2 -165.0(4) . . . . ?
N8 C53 C54 P2 17.4(5) . . . . ?
C60 C55 C56 C57 48.1(6) . . . . ?
P2 C55 C56 C57 171.2(4) . . . . ?
C55 C56 C57 C58 -55.1(7) . . . . ?
C56 C57 C58 C59 60.3(7) . . . . ?
C57 C58 C59 C60 -61.5(7) . . . . ?
C58 C59 C60 C55 55.8(7) . . . . ?
C56 C55 C60 C59 -49.5(6) . . . . ?
P2 C55 C60 C59 -176.0(4) . . . . ?
C66 C61 C62 C63 -53.3(6) . . . . ?
P2 C61 C62 C63 176.8(4) . . . . ?
C61 C62 C63 C64 56.9(6) . . . . ?
C62 C63 C64 C65 -58.5(6) . . . . ?
C63 C64 C65 C66 56.7(6) . . . . ?
C62 C61 C66 C65 49.3(6) . . . . ?
P2 C61 C66 C65 175.4(4) . . . . ?
C64 C65 C66 C61 -52.5(7) . . . . ?
N2 C1 N1 C2 -1.6(4) . . . . ?
Co1 C1 N1 C2 175.7(4) . . . . ?
N2 C1 N1 C4 -175.4(4) . . . . ?
Co1 C1 N1 C4 1.8(7) . . . . ?
C3 C2 N1 C1 0.5(5) . . . . ?
C3 C2 N1 C4 174.1(4) . . . . ?
C9 C4 N1 C1 -90.9(5) . . . . ?
C5 C4 N1 C1 85.7(5) . . . . ?
C9 C4 N1 C2 96.2(5) . . . . ?
C5 C4 N1 C2 -87.1(5) . . . . ?
N1 C1 N2 C16 -178.1(3) . . . . ?
Co1 C1 N2 C16 3.8(4) . . . . ?
N1 C1 N2 C3 2.2(4) . . . . ?
Co1 C1 N2 C3 -175.9(2) . . . . ?
C17 C16 N2 C1 178.3(4) . . . . ?
N3 C16 N2 C1 -2.3(4) . . . . ?
C17 C16 N2 C3 -2.1(6) . . . . ?
N3 C16 N2 C3 177.4(3) . . . . ?
C2 C3 N2 C1 -1.9(4) . . . . ?
Co2 C3 N2 C1 167.1(3) . . . . ?
C2 C3 N2 C16 178.5(4) . . . . ?
Co2 C3 N2 C16 -12.6(6) . . . . ?
C17 C16 N3 C20 -3.7(6) . . . . ?
N2 C16 N3 C20 176.8(3) . . . . ?
C17 C16 N3 Co1 179.2(3) . . . . ?
N2 C16 N3 Co1 -0.3(4) . . . . ?
C21 C20 N3 C16 -177.4(4) . . . . ?
C19 C20 N3 C16 3.8(6) . . . . ?
C21 C20 N3 Co1 -0.4(5) . . . . ?
C19 C20 N3 Co1 -179.1(3) . . . . ?
C38 C37 N6 C35 -82.4(5) . . . . ?
C42 C37 N6 C35 89.5(5) . . . . ?
C38 C37 N6 C34 85.7(6) . . . . ?
C42 C37 N6 C34 -102.3(5) . . . . ?
C36 C35 N6 C37 168.7(4) . . . . ?
C36 C35 N6 C34 -0.9(5) . . . . ?
N7 C34 N6 C37 -167.7(4) . . . . ?
Co2 C34 N6 C37 8.9(9) . . . . ?
N7 C34 N6 C35 1.0(4) . . . . ?
Co2 C34 N6 C35 177.6(5) . . . . ?
C35 C36 N7 C49 -174.9(4) . . . . ?
C35 C36 N7 C34 0.5(5) . . . . ?
N8 C49 N7 C36 172.9(4) . . . . ?
C50 C49 N7 C36 -7.1(6) . . . . ?
N8 C49 N7 C34 -2.6(4) . . . . ?
C50 C49 N7 C34 177.4(4) . . . . ?
N6 C34 N7 C36 -0.9(4) . . . . ?
Co2 C34 N7 C36 -179.0(3) . . . . ?
N6 C34 N7 C49 175.1(3) . . . . ?
Co2 C34 N7 C49 -3.0(4) . . . . ?
C50 C49 N8 C53 4.4(6) . . . . ?
N7 C49 N8 C53 -175.6(3) . . . . ?
C50 C49 N8 Co2 -173.2(3) . . . . ?
N7 C49 N8 Co2 6.8(4) . . . . ?
C52 C53 N8 C49 -5.3(6) . . . . ?
C54 C53 N8 C49 172.4(4) . . . . ?
C52 C53 N8 Co2 171.9(3) . . . . ?
C54 C53 N8 Co2 -10.3(5) . . . . ?
C20 C21 P1 C28 -121.8(4) . . . . ?
C20 C21 P1 C22 126.5(3) . . . . ?
C20 C21 P1 Co1 4.1(4) . . . . ?
C29 C28 P1 C21 -172.7(3) . . . . ?
C33 C28 P1 C21 63.2(3) . . . . ?
C29 C28 P1 C22 -58.2(4) . . . . ?
C33 C28 P1 C22 177.7(3) . . . . ?
C29 C28 P1 Co1 73.5(4) . . . . ?
C33 C28 P1 Co1 -50.6(3) . . . . ?
C27 C22 P1 C21 53.4(4) . . . . ?
C23 C22 P1 C21 -70.1(4) . . . . ?
C27 C22 P1 C28 -59.2(4) . . . . ?
C23 C22 P1 C28 177.3(3) . . . . ?
C27 C22 P1 Co1 166.7(3) . . . . ?
C23 C22 P1 Co1 43.2(4) . . . . ?
C66 C61 P2 C55 53.5(4) . . . . ?
C62 C61 P2 C55 -179.2(3) . . . . ?
C66 C61 P2 C54 -54.1(4) . . . . ?
C62 C61 P2 C54 73.2(4) . . . . ?
C66 C61 P2 Co2 -165.6(3) . . . . ?
C62 C61 P2 Co2 -38.4(4) . . . . ?
C56 C55 P2 C61 62.5(4) . . . . ?
C60 C55 P2 C61 -172.1(4) . . . . ?
C56 C55 P2 C54 170.6(4) . . . . ?
C60 C55 P2 C54 -64.1(4) . . . . ?
C56 C55 P2 Co2 -76.4(4) . . . . ?
C60 C55 P2 Co2 48.9(4) . . . . ?
C53 C54 P2 C61 -139.6(4) . . . . ?
C53 C54 P2 C55 110.6(4) . . . . ?
C53 C54 P2 Co2 -16.6(4) . . . . ?
N6 C34 Co2 N8 -171.1(7) . . . . ?
N7 C34 Co2 N8 5.2(3) . . . . ?
N6 C34 Co2 C3 14.1(7) . . . . ?
N7 C34 Co2 C3 -169.7(3) . . . . ?
N6 C34 Co2 P2 -155.5(5) . . . . ?
N7 C34 Co2 P2 20.8(8) . . . . ?

_refine_diff_density_max         3.240
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.089

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
1 -0.090 0.500 0.500 1029.9 226.1
_platon_squeeze_details          
;
The residual electron density was assigned to three molecules of the
pentane solvent [226/2 = 116 e per asymmetric unit; three molecules
of C5H12 would give 126 e]. 
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbts150227
_database_code_depnum_ccdc_archive 'CCDC 1440381'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H45 Co N5 P'
_chemical_formula_sum            'C33 H45 Co N5 P'
_chemical_formula_weight         601.64

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   25.681(9)
_cell_length_b                   15.695(5)
_cell_length_c                   18.634(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.151(8)
_cell_angle_gamma                90
_cell_volume                     6906(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2699
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.31

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sea'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25053
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         28.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8379
_reflns_number_gt                4545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²] 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         8379
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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_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
C1 C 0.84989(11) 0.69655(17) 0.32597(17) 0.0325(6) Uani 1 1 d . . . . .
C2 C 0.85461(13) 0.7445(2) 0.44277(19) 0.0450(8) Uani 1 1 d . . . . .
H2 H 0.8492 0.7799 0.4806 0.054 Uiso 1 1 calc R U . . .
C3 C 0.88293(13) 0.67071(19) 0.45655(18) 0.0439(7) Uani 1 1 d . . . . .
H3 H 0.9017 0.6439 0.5057 0.053 Uiso 1 1 calc R U . . .
C4 C 0.80304(12) 0.83479(17) 0.32510(16) 0.0346(6) Uani 1 1 d . . . . .
C5 C 0.74417(12) 0.83228(18) 0.29738(17) 0.0381(7) Uani 1 1 d . . . . .
C6 C 0.71487(14) 0.9045(2) 0.2604(2) 0.0503(8) Uani 1 1 d . . . . .
H6 H 0.6747 0.9048 0.2404 0.060 Uiso 1 1 calc R U . . .
C7 C 0.74337(15) 0.9759(2) 0.2521(2) 0.0604(10) Uani 1 1 d . . . . .
H7 H 0.7228 1.0251 0.2269 0.072 Uiso 1 1 calc R U . . .
C8 C 0.80123(15) 0.9759(2) 0.2802(2) 0.0574(9) Uani 1 1 d . . . . .
H8 H 0.8201 1.0257 0.2741 0.069 Uiso 1 1 calc R U . . .
C9 C 0.83315(13) 0.90574(18) 0.31711(19) 0.0426(7) Uani 1 1 d . . . . .
C10 C 0.71188(13) 0.7554(2) 0.3075(2) 0.0507(9) Uani 1 1 d . . . . .
H10 H 0.7398 0.7088 0.3319 0.061 Uiso 1 1 calc R U . . .
C11 C 0.66954(19) 0.7234(3) 0.2296(3) 0.0880(14) Uani 1 1 d . . . . .
H11A H 0.6411 0.7676 0.2051 0.132 Uiso 1 1 calc R U . . .
H11B H 0.6508 0.6721 0.2378 0.132 Uiso 1 1 calc R U . . .
H11C H 0.6893 0.7098 0.1955 0.132 Uiso 1 1 calc R U . . .
C12 C 0.68247(19) 0.7756(3) 0.3616(3) 0.0800(13) Uani 1 1 d . . . . .
H12A H 0.7106 0.7934 0.4125 0.120 Uiso 1 1 calc R U . . .
H12B H 0.6627 0.7247 0.3682 0.120 Uiso 1 1 calc R U . . .
H12C H 0.6551 0.8216 0.3392 0.120 Uiso 1 1 calc R U . . .
C13 C 0.89706(13) 0.9065(2) 0.3451(2) 0.0536(9) Uani 1 1 d . . . . .
H13 H 0.9119 0.8521 0.3739 0.064 Uiso 1 1 calc R U . . .
C14 C 0.92332(17) 0.9807(3) 0.4010(3) 0.0935(15) Uani 1 1 d . . . . .
H14A H 0.9099 1.0348 0.3736 0.140 Uiso 1 1 calc R U . . .
H14B H 0.9647 0.9779 0.4197 0.140 Uiso 1 1 calc R U . . .
H14C H 0.9122 0.9770 0.4455 0.140 Uiso 1 1 calc R U . . .
C15 C 0.91409(17) 0.9102(3) 0.2755(3) 0.0835(13) Uani 1 1 d . . . . .
H15A H 0.9007 0.8587 0.2437 0.125 Uiso 1 1 calc R U . . .
H15B H 0.9554 0.9137 0.2941 0.125 Uiso 1 1 calc R U . . .
H15C H 0.8970 0.9605 0.2438 0.125 Uiso 1 1 calc R U . . .
C16 C 0.90325(12) 0.56927(17) 0.3638(2) 0.0397(7) Uani 1 1 d . . . . .
C17 C 0.93345(13) 0.5070(2) 0.4154(2) 0.0521(9) Uani 1 1 d . . . . .
H17 H 0.9396 0.5078 0.4691 0.063 Uiso 1 1 calc R U . . .
C18 C 0.95463(14) 0.4415(2) 0.3820(3) 0.0613(11) Uani 1 1 d . . . . .
H18 H 0.9762 0.3967 0.4144 0.074 Uiso 1 1 calc R U . . .
C19 C 0.94522(15) 0.4407(2) 0.3062(3) 0.0575(10) Uani 1 1 d . . . . .
H19 H 0.9607 0.3961 0.2864 0.069 Uiso 1 1 calc R U . . .
C20 C 0.91205(13) 0.50611(17) 0.2540(2) 0.0460(8) Uani 1 1 d . . . . .
C21 C 0.89807(15) 0.50952(19) 0.1756(2) 0.0534(9) Uani 1 1 d . . . . .
H21 H 0.9097 0.4671 0.1487 0.064 Uiso 1 1 calc R U . . .
C22 C 0.89717(12) 0.6535(2) 0.07881(18) 0.0437(7) Uani 1 1 d . . . . .
H22 H 0.9038 0.6123 0.0423 0.052 Uiso 1 1 calc R U . . .
C23 C 0.95460(13) 0.6803(2) 0.1390(2) 0.0505(8) Uani 1 1 d . . . . .
H23A H 0.9756 0.6292 0.1664 0.061 Uiso 1 1 calc R U . . .
H23B H 0.9491 0.7179 0.1781 0.061 Uiso 1 1 calc R U . . .
C24 C 0.98947(15) 0.7273(2) 0.1012(3) 0.0673(11) Uani 1 1 d . . . . .
H24A H 1.0255 0.7468 0.1423 0.081 Uiso 1 1 calc R U . . .
H24B H 0.9987 0.6877 0.0665 0.081 Uiso 1 1 calc R U . . .
C25 C 0.95781(17) 0.8032(3) 0.0543(3) 0.0737(11) Uani 1 1 d . . . . .
H25A H 0.9805 0.8301 0.0281 0.088 Uiso 1 1 calc R U . . .
H25B H 0.9521 0.8458 0.0897 0.088 Uiso 1 1 calc R U . . .
C26 C 0.90083(17) 0.7763(3) -0.0065(2) 0.0716(11) Uani 1 1 d . . . . .
H26A H 0.9067 0.7380 -0.0448 0.086 Uiso 1 1 calc R U . . .
H26B H 0.8801 0.8272 -0.0347 0.086 Uiso 1 1 calc R U . . .
C27 C 0.86547(15) 0.7305(2) 0.0307(2) 0.0607(10) Uani 1 1 d . . . . .
H27A H 0.8295 0.7111 -0.0107 0.073 Uiso 1 1 calc R U . . .
H27B H 0.8561 0.7706 0.0649 0.073 Uiso 1 1 calc R U . . .
C28 C 0.79239(16) 0.5599(3) 0.0472(3) 0.0825(14) Uani 1 1 d . . . . .
H28 H 0.7829 0.6129 0.0148 0.099 Uiso 1 1 calc R U . . .
C29 C 0.80200(15) 0.5017(2) -0.0095(2) 0.0624(10) Uani 1 1 d . . . . .
H29A H 0.8260 0.4535 0.0195 0.075 Uiso 1 1 calc R U . . .
H29B H 0.8231 0.5329 -0.0357 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7480(2) 0.4663(4) -0.0713(3) 0.121(2) Uani 1 1 d . . . . .
H30A H 0.7379 0.5034 -0.1178 0.145 Uiso 1 1 calc R U . . .
H30B H 0.7572 0.4096 -0.0864 0.145 Uiso 1 1 calc R U . . .
C31 C 0.7016(2) 0.4573(5) -0.0563(4) 0.149(3) Uani 1 1 d . . . . .
H31A H 0.7026 0.3996 -0.0343 0.178 Uiso 1 1 calc R U . . .
H31B H 0.6685 0.4592 -0.1068 0.178 Uiso 1 1 calc R U . . .
C32 C 0.69147(16) 0.5192(3) -0.0030(3) 0.0797(13) Uani 1 1 d . . . . .
H32A H 0.6683 0.4913 0.0220 0.096 Uiso 1 1 calc R U . . .
H32B H 0.6694 0.5678 -0.0341 0.096 Uiso 1 1 calc R U . . .
C33 C 0.74458(18) 0.5526(5) 0.0594(3) 0.143(3) Uani 1 1 d . . . . .
H33A H 0.7357 0.6098 0.0740 0.172 Uiso 1 1 calc R U . . .
H33B H 0.7531 0.5157 0.1057 0.172 Uiso 1 1 calc R U . . .
N1 N 0.83454(10) 0.75980(14) 0.36323(14) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.87944(10) 0.64152(14) 0.38525(14) 0.0364(6) Uani 1 1 d . . . . .
N3 N 0.89202(10) 0.57161(14) 0.28726(16) 0.0367(6) Uani 1 1 d . . . . .
N4 N 0.80096(12) 0.74507(17) 0.17007(17) 0.0454(7) Uani 1 1 d . . . . .
N5 N 0.77497(14) 0.7891(2) 0.13734(17) 0.0539(8) Uani 1 1 d . . . . .
P1 P 0.85706(3) 0.59764(5) 0.12756(5) 0.0446(2) Uani 1 1 d . . . . .
Co1 Co 0.84658(2) 0.66258(2) 0.22721(2) 0.03602(13) 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
C1 N1 1.356(3) . ?
C1 N2 1.372(3) . ?
C1 Co1 1.886(3) . ?
C2 C3 1.337(4) . ?
C2 N1 1.386(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C9 1.397(4) . ?
C4 N1 1.447(3) . ?
C5 C6 1.385(4) . ?
C5 C10 1.517(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(4) . ?
C10 C12 1.511(5) . ?
C10 C11 1.517(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.525(5) . ?
C13 C14 1.531(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.339(4) . ?
C16 C17 1.378(4) . ?
C16 N2 1.419(4) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.335(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.440(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(5) . ?
C20 N3 1.399(4) . ?
C21 P1 1.755(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.519(4) . ?
C22 C27 1.534(5) . ?
C22 P1 1.841(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.530(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.339(5) . ?
C28 C29 1.489(5) . ?
C28 P1 1.843(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.516(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.333(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.485(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.497(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N3 Co1 1.904(2) . ?
N4 N5 0.987(3) . ?
N4 Co1 1.789(3) . ?
P1 Co1 2.2254(11) . ?

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 C1 N2 103.2(2) . . ?
N1 C1 Co1 142.8(2) . . ?
N2 C1 Co1 113.96(19) . . ?
C3 C2 N1 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 106.2(3) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 C4 C9 123.3(3) . . ?
C5 C4 N1 118.4(2) . . ?
C9 C4 N1 118.4(2) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C10 119.7(3) . . ?
C4 C5 C10 122.9(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 116.3(3) . . ?
C8 C9 C13 121.0(3) . . ?
C4 C9 C13 122.7(3) . . ?
C12 C10 C5 111.0(3) . . ?
C12 C10 C11 110.5(3) . . ?
C5 C10 C11 111.4(3) . . ?
C12 C10 H10 107.9 . . ?
C5 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 110.0(3) . . ?
C9 C13 C14 111.6(3) . . ?
C15 C13 C14 110.7(3) . . ?
C9 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 126.1(3) . . ?
N3 C16 N2 110.0(2) . . ?
C17 C16 N2 123.9(3) . . ?
C16 C17 C18 114.6(3) . . ?
C16 C17 H17 122.7 . . ?
C18 C17 H17 122.7 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 N3 117.3(3) . . ?
C21 C20 C19 126.1(3) . . ?
N3 C20 C19 116.6(3) . . ?
C20 C21 P1 115.5(2) . . ?
C20 C21 H21 122.3 . . ?
P1 C21 H21 122.3 . . ?
C23 C22 C27 110.6(3) . . ?
C23 C22 P1 109.7(2) . . ?
C27 C22 P1 113.1(2) . . ?
C23 C22 H22 107.8 . . ?
C27 C22 H22 107.8 . . ?
P1 C22 H22 107.8 . . ?
C22 C23 C24 111.6(3) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.5(3) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 111.4(3) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C22 111.3(3) . . ?
C26 C27 H27A 109.4 . . ?
C22 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C22 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 C29 119.2(4) . . ?
C33 C28 P1 118.9(3) . . ?
C29 C28 P1 115.2(3) . . ?
C33 C28 H28 98.7 . . ?
C29 C28 H28 98.7 . . ?
P1 C28 H28 98.7 . . ?
C28 C29 C30 114.0(3) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30A 107.2 . . ?
C29 C30 H30A 107.2 . . ?
C31 C30 H30B 107.2 . . ?
C29 C30 H30B 107.2 . . ?
H30A C30 H30B 106.9 . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 H31A 107.7 . . ?
C32 C31 H31A 107.7 . . ?
C30 C31 H31B 107.7 . . ?
C32 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
C31 C32 C33 113.7(4) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C28 C33 C32 120.9(4) . . ?
C28 C33 H33A 107.1 . . ?
C32 C33 H33A 107.1 . . ?
C28 C33 H33B 107.1 . . ?
C32 C33 H33B 107.1 . . ?
H33A C33 H33B 106.8 . . ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C4 124.3(2) . . ?
C2 N1 C4 124.6(2) . . ?
C1 N2 C3 111.9(2) . . ?
C1 N2 C16 116.1(3) . . ?
C3 N2 C16 131.9(3) . . ?
C16 N3 C20 119.3(3) . . ?
C16 N3 Co1 118.15(18) . . ?
C20 N3 Co1 122.5(2) . . ?
N5 N4 Co1 178.0(3) . . ?
C21 P1 C22 106.66(15) . . ?
C21 P1 C28 109.2(2) . . ?
C22 P1 C28 104.62(18) . . ?
C21 P1 Co1 100.42(13) . . ?
C22 P1 Co1 117.92(10) . . ?
C28 P1 Co1 117.34(11) . . ?
N4 Co1 C1 98.27(12) . . ?
N4 Co1 N3 177.28(11) . . ?
C1 Co1 N3 81.75(11) . . ?
N4 Co1 P1 95.77(9) . . ?
C1 Co1 P1 165.95(9) . . ?
N3 Co1 P1 84.24(8) . . ?

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
N1 C2 C3 N2 -0.5(3) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
N1 C4 C5 C6 -179.3(3) . . . . ?
C9 C4 C5 C10 -179.0(3) . . . . ?
N1 C4 C5 C10 1.8(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C7 178.4(3) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C7 C8 C9 C13 177.8(3) . . . . ?
C5 C4 C9 C8 0.7(5) . . . . ?
N1 C4 C9 C8 179.9(3) . . . . ?
C5 C4 C9 C13 -177.9(3) . . . . ?
N1 C4 C9 C13 1.4(4) . . . . ?
C6 C5 C10 C12 -65.8(4) . . . . ?
C4 C5 C10 C12 113.0(3) . . . . ?
C6 C5 C10 C11 57.7(4) . . . . ?
C4 C5 C10 C11 -123.4(3) . . . . ?
C8 C9 C13 C15 -66.8(4) . . . . ?
C4 C9 C13 C15 111.7(4) . . . . ?
C8 C9 C13 C14 56.4(5) . . . . ?
C4 C9 C13 C14 -125.1(4) . . . . ?
N3 C16 C17 C18 1.3(4) . . . . ?
N2 C16 C17 C18 -178.5(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C21 -177.2(3) . . . . ?
C18 C19 C20 N3 2.2(5) . . . . ?
N3 C20 C21 P1 0.7(4) . . . . ?
C19 C20 C21 P1 -179.9(2) . . . . ?
C27 C22 C23 C24 -54.4(4) . . . . ?
P1 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C25 55.6(4) . . . . ?
C23 C24 C25 C26 -55.9(4) . . . . ?
C24 C25 C26 C27 56.4(4) . . . . ?
C25 C26 C27 C22 -56.1(4) . . . . ?
C23 C22 C27 C26 54.8(4) . . . . ?
P1 C22 C27 C26 178.3(3) . . . . ?
C33 C28 C29 C30 24.6(8) . . . . ?
P1 C28 C29 C30 175.5(4) . . . . ?
C28 C29 C30 C31 -27.5(9) . . . . ?
C29 C30 C31 C32 32.4(10) . . . . ?
C30 C31 C32 C33 -31.8(9) . . . . ?
C29 C28 C33 C32 -27.8(10) . . . . ?
P1 C28 C33 C32 -177.7(5) . . . . ?
C31 C32 C33 C28 30.0(9) . . . . ?
N2 C1 N1 C2 0.7(3) . . . . ?
Co1 C1 N1 C2 -176.7(3) . . . . ?
N2 C1 N1 C4 178.7(2) . . . . ?
Co1 C1 N1 C4 1.3(5) . . . . ?
C3 C2 N1 C1 -0.1(3) . . . . ?
C3 C2 N1 C4 -178.1(2) . . . . ?
C5 C4 N1 C1 91.1(3) . . . . ?
C9 C4 N1 C1 -88.2(3) . . . . ?
C5 C4 N1 C2 -91.2(3) . . . . ?
C9 C4 N1 C2 89.5(3) . . . . ?
N1 C1 N2 C3 -1.0(3) . . . . ?
Co1 C1 N2 C3 177.25(19) . . . . ?
N1 C1 N2 C16 -177.5(2) . . . . ?
Co1 C1 N2 C16 0.8(3) . . . . ?
C2 C3 N2 C1 1.0(3) . . . . ?
C2 C3 N2 C16 176.7(3) . . . . ?
N3 C16 N2 C1 1.2(3) . . . . ?
C17 C16 N2 C1 -179.0(3) . . . . ?
N3 C16 N2 C3 -174.4(3) . . . . ?
C17 C16 N2 C3 5.4(5) . . . . ?
C17 C16 N3 C20 -0.1(4) . . . . ?
N2 C16 N3 C20 179.7(2) . . . . ?
C17 C16 N3 Co1 177.5(2) . . . . ?
N2 C16 N3 Co1 -2.7(3) . . . . ?
C21 C20 N3 C16 177.9(3) . . . . ?
C19 C20 N3 C16 -1.6(4) . . . . ?
C21 C20 N3 Co1 0.4(4) . . . . ?
C19 C20 N3 Co1 -179.1(2) . . . . ?
C20 C21 P1 C22 122.3(3) . . . . ?
C20 C21 P1 C28 -125.2(3) . . . . ?
C20 C21 P1 Co1 -1.2(3) . . . . ?
C23 C22 P1 C21 -58.7(3) . . . . ?
C27 C22 P1 C21 177.3(2) . . . . ?
C23 C22 P1 C28 -174.4(2) . . . . ?
C27 C22 P1 C28 61.7(3) . . . . ?
C23 C22 P1 Co1 53.1(2) . . . . ?
C27 C22 P1 Co1 -70.8(3) . . . . ?
C33 C28 P1 C21 96.5(5) . . . . ?
C29 C28 P1 C21 -54.5(4) . . . . ?
C33 C28 P1 C22 -149.6(5) . . . . ?
C29 C28 P1 C22 59.4(4) . . . . ?
C33 C28 P1 Co1 -16.8(6) . . . . ?
C29 C28 P1 Co1 -167.8(3) . . . . ?
N1 C1 Co1 N4 -7.3(3) . . . . ?
N2 C1 Co1 N4 175.51(19) . . . . ?
N1 C1 Co1 N3 175.5(3) . . . . ?
N2 C1 Co1 N3 -1.74(18) . . . . ?
N1 C1 Co1 P1 171.2(2) . . . . ?
N2 C1 Co1 P1 -6.0(5) . . . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.062

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
1 1.000 0.153 0.250 228.9 39.2
2 1.000 -0.153 0.750 228.9 39.8
3 0.500 0.347 0.750 228.9 39.8
4 0.500 0.653 0.250 228.9 39.2
_platon_squeeze_details          
;
 The residual electron density was assigned to half a molecule of the
 pentane solvent [158/8 = 20 e per asymmetric unit; half a molecule
 of C5H12 would give 21e].
;

_shelxl_version_number           2013-4

