# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20180105CS2_0m
_database_code_depnum_ccdc_archive 'CCDC 2010200'
loop_
_audit_author_name
_audit_author_address
'Ryan T. Vanderlinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H52 Cl0.33 Co N2.33 P3'
_chemical_formula_sum            'C39 H52 Cl0.33 Co N2.33 P3'
_chemical_formula_weight         717.23

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'
Cl Cl 0.1484 0.1585 '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                   9.4001(14)
_cell_length_b                   10.1799(14)
_cell_length_c                   19.692(3)
_cell_angle_alpha                96.945(8)
_cell_angle_beta                 98.651(7)
_cell_angle_gamma                92.505(7)
_cell_volume                     1845.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      31.40

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.678100
_exptl_absorpt_correction_T_max  0.746300
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38357
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10765
_reflns_number_gt                8428
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0328P)²+0.7414P] 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         10765
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Co1 Co 0.38874(2) 0.75577(2) 0.24368(2) 0.01835(6) Uani 1 1 d . . . . .
P1 P 0.39957(4) 0.94905(4) 0.30526(2) 0.01175(8) Uani 1 1 d . . . . .
P2 P 0.60569(4) 0.80048(4) 0.22683(2) 0.01248(8) Uani 1 1 d . . . . .
P3 P 0.32856(4) 0.71519(4) 0.13169(2) 0.01094(8) Uani 1 1 d . . . . .
N1 N 0.77311(15) 0.61780(12) 0.29472(7) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.76148(18) 0.69332(14) 0.23556(8) 0.0168(3) Uani 1 1 d . . . . .
H1A H 0.754268 0.630163 0.192634 0.020 Uiso 1 1 calc R U . . .
H1B H 0.851396 0.749989 0.239469 0.020 Uiso 1 1 calc R U . . .
C2 C 0.78331(19) 0.70538(15) 0.36057(8) 0.0190(3) Uani 1 1 d . . . . .
H2A H 0.702657 0.764831 0.357351 0.023 Uiso 1 1 calc R U . . .
H2B H 0.874454 0.761418 0.368093 0.023 Uiso 1 1 calc R U . . .
C3 C 0.77885(18) 0.63083(15) 0.42209(8) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.87835(19) 0.66411(17) 0.48243(9) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.952070 0.731870 0.484176 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8709(2) 0.59936(19) 0.53995(9) 0.0302(4) Uani 1 1 d . . . . .
H5 H 0.939024 0.623655 0.580832 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7661(2) 0.50072(17) 0.53838(9) 0.0294(4) Uani 1 1 d . . . . .
H6 H 0.761827 0.456169 0.577786 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6666(2) 0.46659(17) 0.47877(10) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.593486 0.398456 0.477438 0.033 Uiso 1 1 calc R U . . .
C8 C 0.67259(19) 0.53124(16) 0.42069(9) 0.0230(4) Uani 1 1 d . . . . .
H8 H 0.603742 0.507030 0.380057 0.028 Uiso 1 1 calc R U . . .
C9 C 0.90074(18) 0.53881(15) 0.29581(8) 0.0201(3) Uani 1 1 d . . . . .
H9A H 0.915859 0.498754 0.339508 0.024 Uiso 1 1 calc R U . . .
H9B H 0.986531 0.598452 0.295315 0.024 Uiso 1 1 calc R U . . .
C10 C 0.88819(18) 0.42986(14) 0.23546(8) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.76456(19) 0.34615(15) 0.21663(9) 0.0210(3) Uani 1 1 d . . . . .
H11 H 0.684711 0.359827 0.240465 0.025 Uiso 1 1 calc R U . . .
C12 C 0.75655(19) 0.24253(15) 0.16321(9) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.671593 0.185332 0.150894 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8722(2) 0.22213(16) 0.12772(9) 0.0242(4) Uani 1 1 d . . . . .
H13 H 0.866458 0.151530 0.090954 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9955(2) 0.30506(17) 0.14618(10) 0.0268(4) Uani 1 1 d . . . . .
H14 H 1.075005 0.291520 0.122067 0.032 Uiso 1 1 calc R U . . .
C15 C 1.00394(19) 0.40840(16) 0.19997(9) 0.0229(4) Uani 1 1 d . . . . .
H15 H 1.089451 0.464788 0.212565 0.028 Uiso 1 1 calc R U . . .
C16 C 0.68052(16) 0.95714(13) 0.27932(7) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.82193(17) 1.00937(14) 0.28521(8) 0.0162(3) Uani 1 1 d . . . . .
H17 H 0.885580 0.967571 0.257443 0.019 Uiso 1 1 calc R U . . .
C18 C 0.87042(17) 1.12172(15) 0.33122(9) 0.0193(3) Uani 1 1 d . . . . .
H18 H 0.966523 1.157618 0.334324 0.023 Uiso 1 1 calc R U . . .
C19 C 0.77859(18) 1.18208(15) 0.37290(9) 0.0206(3) Uani 1 1 d . . . . .
H19 H 0.812667 1.257736 0.405379 0.025 Uiso 1 1 calc R U . . .
C20 C 0.63765(17) 1.13181(15) 0.36699(8) 0.0180(3) Uani 1 1 d . . . . .
H20 H 0.575007 1.173776 0.395276 0.022 Uiso 1 1 calc R U . . .
C21 C 0.58631(16) 1.01996(14) 0.31988(8) 0.0129(3) Uani 1 1 d . . . . .
C22 C 0.60241(16) 0.82671(13) 0.13538(7) 0.0115(3) Uani 1 1 d . . . . .
C23 C 0.71816(16) 0.88039(14) 0.10884(8) 0.0137(3) Uani 1 1 d . . . . .
H23 H 0.806403 0.907161 0.138683 0.016 Uiso 1 1 calc R U . . .
C24 C 0.70509(17) 0.89494(14) 0.03890(8) 0.0155(3) Uani 1 1 d . . . . .
H24 H 0.784622 0.931218 0.021178 0.019 Uiso 1 1 calc R U . . .
C25 C 0.57699(17) 0.85691(14) -0.00501(8) 0.0152(3) Uani 1 1 d . . . . .
H25 H 0.568007 0.868317 -0.052605 0.018 Uiso 1 1 calc R U . . .
C26 C 0.46163(17) 0.80204(14) 0.02072(8) 0.0148(3) Uani 1 1 d . . . . .
H26 H 0.374196 0.774699 -0.009652 0.018 Uiso 1 1 calc R U . . .
C27 C 0.47278(16) 0.78653(13) 0.09102(8) 0.0120(3) Uani 1 1 d . . . . .
C28 C 0.29872(17) 1.08875(14) 0.27217(8) 0.0167(3) Uani 1 1 d . . . . .
H28 H 0.199794 1.050694 0.251162 0.020 Uiso 1 1 calc R U . . .
C29 C 0.36833(19) 1.13634(16) 0.21313(9) 0.0227(4) Uani 1 1 d . . . . .
H29A H 0.391354 1.059465 0.182618 0.034 Uiso 1 1 calc R U . . .
H29B H 0.456989 1.190813 0.232491 0.034 Uiso 1 1 calc R U . . .
H29C H 0.301118 1.189142 0.186543 0.034 Uiso 1 1 calc R U . . .
C30 C 0.27895(19) 1.20715(16) 0.32502(10) 0.0249(4) Uani 1 1 d . . . . .
H30A H 0.373026 1.252902 0.343890 0.037 Uiso 1 1 calc R U . . .
H30B H 0.235068 1.175770 0.362691 0.037 Uiso 1 1 calc R U . . .
H30C H 0.216097 1.268545 0.302289 0.037 Uiso 1 1 calc R U . . .
C31 C 0.35738(17) 0.94737(15) 0.39436(8) 0.0172(3) Uani 1 1 d . . . . .
H31 H 0.371958 1.039887 0.419046 0.021 Uiso 1 1 calc R U . . .
C32 C 0.45820(19) 0.85900(16) 0.43452(8) 0.0216(3) Uani 1 1 d . . . . .
H32A H 0.449251 0.769113 0.409398 0.032 Uiso 1 1 calc R U . . .
H32B H 0.431751 0.856178 0.480619 0.032 Uiso 1 1 calc R U . . .
H32C H 0.557997 0.895273 0.439182 0.032 Uiso 1 1 calc R U . . .
C33 C 0.20030(19) 0.89892(18) 0.39135(9) 0.0252(4) Uani 1 1 d . . . . .
H33A H 0.137260 0.955780 0.365265 0.038 Uiso 1 1 calc R U . . .
H33B H 0.177684 0.902467 0.438498 0.038 Uiso 1 1 calc R U . . .
H33C H 0.185097 0.807393 0.368354 0.038 Uiso 1 1 calc R U . . .
C34 C 0.16017(16) 0.76107(15) 0.08036(8) 0.0153(3) Uani 1 1 d . . . . .
H34 H 0.164419 0.735097 0.030118 0.018 Uiso 1 1 calc R U . . .
C35 C 0.03124(17) 0.68452(16) 0.09913(10) 0.0231(4) Uani 1 1 d . . . . .
H35A H -0.058192 0.712727 0.074252 0.035 Uiso 1 1 calc R U . . .
H35B H 0.030956 0.702401 0.149134 0.035 Uiso 1 1 calc R U . . .
H35C H 0.038271 0.589315 0.086024 0.035 Uiso 1 1 calc R U . . .
C36 C 0.14266(17) 0.91003(15) 0.09242(9) 0.0201(3) Uani 1 1 d . . . . .
H36A H 0.228651 0.957931 0.082840 0.030 Uiso 1 1 calc R U . . .
H36B H 0.130369 0.935846 0.140668 0.030 Uiso 1 1 calc R U . . .
H36C H 0.057722 0.931960 0.061495 0.030 Uiso 1 1 calc R U . . .
C37 C 0.32559(17) 0.53435(14) 0.10015(8) 0.0158(3) Uani 1 1 d . . . . .
H37 H 0.248058 0.489977 0.120555 0.019 Uiso 1 1 calc R U . . .
C38 C 0.46703(18) 0.47727(15) 0.12843(9) 0.0199(3) Uani 1 1 d . . . . .
H38A H 0.459735 0.380843 0.115748 0.030 Uiso 1 1 calc R U . . .
H38B H 0.485823 0.498189 0.178996 0.030 Uiso 1 1 calc R U . . .
H38C H 0.546183 0.516211 0.108689 0.030 Uiso 1 1 calc R U . . .
C39 C 0.28976(19) 0.49649(16) 0.02159(9) 0.0236(4) Uani 1 1 d . . . . .
H39A H 0.194390 0.525952 0.004894 0.035 Uiso 1 1 calc R U . . .
H39B H 0.289620 0.400028 0.010399 0.035 Uiso 1 1 calc R U . . .
H39C H 0.362318 0.539264 -0.000808 0.035 Uiso 1 1 calc R U . . .
N41 N 0.3677(5) 0.6145(4) 0.28310(18) 0.0290(9) Uani 0.666(7) 1 d D . P A 1
N42 N 0.3635(4) 0.5192(4) 0.30574(15) 0.0302(7) Uani 0.666(7) 1 d D . P A 1
Cl1 Cl 0.3233(3) 0.5732(2) 0.29627(9) 0.0228(9) Uani 0.334(7) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N41 1.732(6) . ?
Co1 P2 2.1530(5) . ?
Co1 P1 2.1727(5) . ?
Co1 P3 2.1767(6) . ?
Co1 Cl1 2.3372(19) . ?
P1 C21 1.8364(16) . ?
P1 C31 1.8579(16) . ?
P1 C28 1.8713(15) . ?
P2 C16 1.8415(15) . ?
P2 C22 1.8480(15) . ?
P2 C1 1.8638(16) . ?
P3 C27 1.8406(15) . ?
P3 C34 1.8555(15) . ?
P3 C37 1.8681(14) . ?
N1 C1 1.4648(19) . ?
N1 C2 1.4701(19) . ?
N1 C9 1.472(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.510(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.387(2) . ?
C3 C4 1.393(2) . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.511(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.386(2) . ?
C10 C15 1.390(2) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C22 C23 1.394(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(2) . ?
C26 H26 0.9500 . ?
C28 C30 1.531(2) . ?
C28 C29 1.534(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.526(2) . ?
C31 C32 1.534(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(2) . ?
C34 C35 1.528(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.529(2) . ?
C37 C39 1.530(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N41 N42 1.117(8) . ?

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
N41 Co1 P2 114.25(15) . . ?
N41 Co1 P1 119.17(9) . . ?
P2 Co1 P1 87.934(18) . . ?
N41 Co1 P3 111.62(9) . . ?
P2 Co1 P3 87.661(18) . . ?
P1 Co1 P3 125.883(19) . . ?
P2 Co1 Cl1 123.08(8) . . ?
P1 Co1 Cl1 116.68(5) . . ?
P3 Co1 Cl1 110.54(4) . . ?
C21 P1 C31 103.36(7) . . ?
C21 P1 C28 101.48(7) . . ?
C31 P1 C28 104.31(7) . . ?
C21 P1 Co1 108.94(5) . . ?
C31 P1 Co1 115.19(5) . . ?
C28 P1 Co1 121.36(5) . . ?
C16 P2 C22 106.28(7) . . ?
C16 P2 C1 102.50(7) . . ?
C22 P2 C1 98.52(7) . . ?
C16 P2 Co1 110.47(5) . . ?
C22 P2 Co1 108.98(5) . . ?
C1 P2 Co1 127.96(5) . . ?
C27 P3 C34 103.98(7) . . ?
C27 P3 C37 102.90(7) . . ?
C34 P3 C37 100.92(7) . . ?
C27 P3 Co1 108.58(5) . . ?
C34 P3 Co1 126.06(5) . . ?
C37 P3 Co1 111.89(5) . . ?
C1 N1 C2 111.57(12) . . ?
C1 N1 C9 109.59(12) . . ?
C2 N1 C9 109.66(12) . . ?
N1 C1 P2 115.23(11) . . ?
N1 C1 H1A 108.5 . . ?
P2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
P2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C3 113.20(12) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C8 C3 C4 118.60(15) . . ?
C8 C3 C2 120.75(15) . . ?
C4 C3 C2 120.60(15) . . ?
C5 C4 C3 120.69(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.61(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.32(17) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.63(17) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.14(17) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N1 C9 C10 113.33(13) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C15 118.95(15) . . ?
C11 C10 C9 120.90(15) . . ?
C15 C10 C9 120.09(15) . . ?
C10 C11 C12 120.51(16) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.25(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.55(16) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.23(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.52(16) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C17 C16 C21 119.60(13) . . ?
C17 C16 P2 125.41(11) . . ?
C21 C16 P2 114.79(11) . . ?
C18 C17 C16 120.50(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.06(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.89(15) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.72(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.19(14) . . ?
C20 C21 P1 124.33(12) . . ?
C16 C21 P1 116.47(11) . . ?
C23 C22 C27 119.59(13) . . ?
C23 C22 P2 124.78(11) . . ?
C27 C22 P2 115.62(11) . . ?
C24 C23 C22 120.33(14) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.38(14) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.76(14) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.68(14) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.25(13) . . ?
C26 C27 P3 125.07(11) . . ?
C22 C27 P3 115.68(11) . . ?
C30 C28 C29 110.04(13) . . ?
C30 C28 P1 117.43(12) . . ?
C29 C28 P1 109.17(10) . . ?
C30 C28 H28 106.5 . . ?
C29 C28 H28 106.5 . . ?
P1 C28 H28 106.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.38(13) . . ?
C33 C31 P1 110.02(11) . . ?
C32 C31 P1 110.57(11) . . ?
C33 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
P1 C31 H31 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 110.40(13) . . ?
C36 C34 P3 111.56(11) . . ?
C35 C34 P3 109.35(11) . . ?
C36 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
P3 C34 H34 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.43(13) . . ?
C38 C37 P3 110.49(10) . . ?
C39 C37 P3 115.72(11) . . ?
C38 C37 H37 106.6 . . ?
C39 C37 H37 106.6 . . ?
P3 C37 H37 106.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N42 N41 Co1 174.0(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
C2 N1 C1 P2 -57.85(16) . . . . ?
C9 N1 C1 P2 -179.50(10) . . . . ?
C16 P2 C1 N1 88.77(12) . . . . ?
C22 P2 C1 N1 -162.35(11) . . . . ?
Co1 P2 C1 N1 -40.08(14) . . . . ?
C1 N1 C2 C3 173.62(13) . . . . ?
C9 N1 C2 C3 -64.77(17) . . . . ?
N1 C2 C3 C8 -49.5(2) . . . . ?
N1 C2 C3 C4 132.89(16) . . . . ?
C8 C3 C4 C5 -0.3(2) . . . . ?
C2 C3 C4 C5 177.39(15) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C4 C3 C8 C7 0.0(2) . . . . ?
C2 C3 C8 C7 -177.63(14) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C1 N1 C9 C10 -66.90(17) . . . . ?
C2 N1 C9 C10 170.31(13) . . . . ?
N1 C9 C10 C11 -47.3(2) . . . . ?
N1 C9 C10 C15 135.74(15) . . . . ?
C15 C10 C11 C12 0.0(2) . . . . ?
C9 C10 C11 C12 -176.99(14) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
C9 C10 C15 C14 177.40(15) . . . . ?
C22 P2 C16 C17 -67.58(14) . . . . ?
C1 P2 C16 C17 35.30(14) . . . . ?
Co1 P2 C16 C17 174.35(12) . . . . ?
C22 P2 C16 C21 117.59(11) . . . . ?
C1 P2 C16 C21 -139.54(11) . . . . ?
Co1 P2 C16 C21 -0.49(12) . . . . ?
C21 C16 C17 C18 0.7(2) . . . . ?
P2 C16 C17 C18 -173.92(12) . . . . ?
C16 C17 C18 C19 1.1(2) . . . . ?
C17 C18 C19 C20 -1.7(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C16 1.3(2) . . . . ?
C19 C20 C21 P1 -177.39(12) . . . . ?
C17 C16 C21 C20 -1.9(2) . . . . ?
P2 C16 C21 C20 173.29(11) . . . . ?
C17 C16 C21 P1 176.89(11) . . . . ?
P2 C16 C21 P1 -7.95(15) . . . . ?
C31 P1 C21 C20 -45.43(14) . . . . ?
C28 P1 C21 C20 62.48(14) . . . . ?
Co1 P1 C21 C20 -168.39(12) . . . . ?
C31 P1 C21 C16 135.89(11) . . . . ?
C28 P1 C21 C16 -116.20(12) . . . . ?
Co1 P1 C21 C16 12.93(12) . . . . ?
C16 P2 C22 C23 48.81(13) . . . . ?
C1 P2 C22 C23 -56.97(13) . . . . ?
Co1 P2 C22 C23 167.86(11) . . . . ?
C16 P2 C22 C27 -132.19(11) . . . . ?
C1 P2 C22 C27 122.04(11) . . . . ?
Co1 P2 C22 C27 -13.13(11) . . . . ?
C27 C22 C23 C24 0.4(2) . . . . ?
P2 C22 C23 C24 179.41(10) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C24 C25 C26 C27 1.0(2) . . . . ?
C25 C26 C27 C22 -0.2(2) . . . . ?
C25 C26 C27 P3 -179.89(11) . . . . ?
C23 C22 C27 C26 -0.5(2) . . . . ?
P2 C22 C27 C26 -179.52(10) . . . . ?
C23 C22 C27 P3 179.22(10) . . . . ?
P2 C22 C27 P3 0.16(14) . . . . ?
C34 P3 C27 C26 -31.27(14) . . . . ?
C37 P3 C27 C26 73.64(13) . . . . ?
Co1 P3 C27 C26 -167.63(11) . . . . ?
C34 P3 C27 C22 149.07(10) . . . . ?
C37 P3 C27 C22 -106.02(11) . . . . ?
Co1 P3 C27 C22 12.70(11) . . . . ?
C21 P1 C28 C30 -75.44(13) . . . . ?
C31 P1 C28 C30 31.72(14) . . . . ?
Co1 P1 C28 C30 163.79(10) . . . . ?
C21 P1 C28 C29 50.65(12) . . . . ?
C31 P1 C28 C29 157.81(11) . . . . ?
Co1 P1 C28 C29 -70.12(12) . . . . ?
C21 P1 C31 C33 176.26(11) . . . . ?
C28 P1 C31 C33 70.50(12) . . . . ?
Co1 P1 C31 C33 -65.03(12) . . . . ?
C21 P1 C31 C32 -61.56(12) . . . . ?
C28 P1 C31 C32 -167.32(11) . . . . ?
Co1 P1 C31 C32 57.15(12) . . . . ?
C27 P3 C34 C36 -68.96(12) . . . . ?
C37 P3 C34 C36 -175.36(11) . . . . ?
Co1 P3 C34 C36 57.03(13) . . . . ?
C27 P3 C34 C35 168.64(11) . . . . ?
C37 P3 C34 C35 62.24(12) . . . . ?
Co1 P3 C34 C35 -65.37(12) . . . . ?
C27 P3 C37 C38 64.96(12) . . . . ?
C34 P3 C37 C38 172.21(11) . . . . ?
Co1 P3 C37 C38 -51.43(12) . . . . ?
C27 P3 C37 C39 -61.45(13) . . . . ?
C34 P3 C37 C39 45.80(13) . . . . ?
Co1 P3 C37 C39 -177.84(10) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.066


####################################################################### 
# 
# 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_mo_20087_0m
_database_code_depnum_ccdc_archive 'CCDC 2022545'
loop_
_audit_author_name
_audit_author_address
'Ryan VanderLinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H48 Cl Co N P3'
_chemical_formula_sum            'C37 H48 Cl Co N P3'
_chemical_formula_weight         694.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   11.1139(3)
_cell_length_b                   17.2203(5)
_cell_length_c                   36.7506(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7033.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.57

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.727
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC 1uS Diamond Sealed-Tube'
_diffrn_measurement_device_type  'BRUKER PHOTON III CPAD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61576
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         30.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11181
_reflns_number_gt                8919
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0249P)²+3.8166P] 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         11181
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.57973(2) 0.55456(2) 0.34569(2) 0.01099(5) Uani 1 1 d . . . . .
Cl2 Cl 0.74271(3) 0.47800(2) 0.33909(2) 0.01712(7) Uani 1 1 d . . . . .
P3 P 0.45695(3) 0.58538(2) 0.39110(2) 0.01076(7) Uani 1 1 d . . . . .
P4 P 0.42472(3) 0.48479(2) 0.32269(2) 0.01255(7) Uani 1 1 d . . . . .
P5 P 0.59993(3) 0.68400(2) 0.33624(2) 0.01212(7) Uani 1 1 d . . . . .
C6 C 0.46014(11) 0.55292(9) 0.44001(4) 0.0127(3) Uani 1 1 d . . . . .
H6A H 0.383527 0.568336 0.451704 0.015 Uiso 1 1 calc R U . . .
H6AB H 0.464621 0.495513 0.440607 0.015 Uiso 1 1 calc R U . . .
C37 C 0.48617(16) 0.44083(11) 0.25265(5) 0.0291(4) Uani 1 1 d . . . . .
H37A H 0.464247 0.437503 0.226871 0.044 Uiso 1 1 calc R U . . .
H37B H 0.507134 0.389018 0.261683 0.044 Uiso 1 1 calc R U . . .
H37C H 0.555372 0.475575 0.255482 0.044 Uiso 1 1 calc R U . . .
C8 C 0.66713(12) 0.54130(8) 0.46421(4) 0.0141(3) Uani 1 1 d . . . . .
N7 N 0.55960(10) 0.58419(8) 0.46142(3) 0.0149(2) Uani 1 1 d . . . . .
C11 C 0.87357(13) 0.44807(10) 0.47031(5) 0.0234(3) Uani 1 1 d . . . . .
H11 H 0.942836 0.416072 0.472458 0.028 Uiso 1 1 calc R U . . .
C43 C 0.61118(14) 0.69432(10) 0.26049(4) 0.0223(3) Uani 1 1 d . . . . .
H43A H 0.583292 0.640347 0.261160 0.033 Uiso 1 1 calc R U . . .
H43B H 0.699333 0.695366 0.260799 0.033 Uiso 1 1 calc R U . . .
H43C H 0.581914 0.719360 0.238240 0.033 Uiso 1 1 calc R U . . .
C10 C 0.83692(13) 0.49431(10) 0.49907(5) 0.0215(3) Uani 1 1 d . . . . .
H10 H 0.882246 0.494340 0.520990 0.026 Uiso 1 1 calc R U . . .
C9 C 0.73507(13) 0.54062(9) 0.49642(4) 0.0174(3) Uani 1 1 d . . . . .
H9 H 0.711260 0.571923 0.516450 0.021 Uiso 1 1 calc R U . . .
C18 C 0.41998(14) 0.70844(10) 0.53286(4) 0.0206(3) Uani 1 1 d . . . . .
H18 H 0.351023 0.709089 0.548134 0.025 Uiso 1 1 calc R U . . .
C40 C 0.84966(13) 0.69698(11) 0.32148(5) 0.0232(3) Uani 1 1 d . . . . .
H40A H 0.846489 0.640800 0.317340 0.035 Uiso 1 1 calc R U . . .
H40B H 0.928981 0.711120 0.331058 0.035 Uiso 1 1 calc R U . . .
H40C H 0.835732 0.724247 0.298452 0.035 Uiso 1 1 calc R U . . .
C14 C 0.53827(12) 0.64574(9) 0.48636(4) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.70563(12) 0.49544(9) 0.43518(4) 0.0171(3) Uani 1 1 d . . . . .
H13 H 0.661645 0.495822 0.413019 0.021 Uiso 1 1 calc R U . . .
C12 C 0.80740(13) 0.44925(10) 0.43828(4) 0.0208(3) Uani 1 1 d . . . . .
H12 H 0.832038 0.418113 0.418288 0.025 Uiso 1 1 calc R U . . .
C17 C 0.50168(15) 0.76903(10) 0.53457(4) 0.0239(3) Uani 1 1 d . . . . .
H17 H 0.488445 0.811377 0.550650 0.029 Uiso 1 1 calc R U . . .
C39 C 0.78483(13) 0.68864(10) 0.38660(4) 0.0231(3) Uani 1 1 d . . . . .
H39A H 0.787910 0.631794 0.385776 0.035 Uiso 1 1 calc R U . . .
H39B H 0.723706 0.705093 0.404205 0.035 Uiso 1 1 calc R U . . .
H39C H 0.863538 0.708921 0.393967 0.035 Uiso 1 1 calc R U . . .
C16 C 0.60309(15) 0.76725(9) 0.51256(4) 0.0219(3) Uani 1 1 d . . . . .
H16 H 0.660345 0.808110 0.513943 0.026 Uiso 1 1 calc R U . . .
C38 C 0.75259(12) 0.72004(9) 0.34890(4) 0.0163(3) Uani 1 1 d . . . . .
H38 H 0.749679 0.778013 0.350265 0.020 Uiso 1 1 calc R U . . .
C15 C 0.62143(14) 0.70636(9) 0.48858(4) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.690981 0.705819 0.473559 0.023 Uiso 1 1 calc R U . . .
C42 C 0.42600(13) 0.74846(10) 0.29086(4) 0.0222(3) Uani 1 1 d . . . . .
H42A H 0.399227 0.786190 0.309103 0.033 Uiso 1 1 calc R U . . .
H42B H 0.386050 0.698564 0.295156 0.033 Uiso 1 1 calc R U . . .
H42C H 0.405394 0.767409 0.266496 0.033 Uiso 1 1 calc R U . . .
C22 C 0.08438(12) 0.56632(9) 0.38429(5) 0.0202(3) Uani 1 1 d . . . . .
H22 H 0.015710 0.583321 0.397456 0.024 Uiso 1 1 calc R U . . .
C19 C 0.43750(12) 0.64670(9) 0.50911(4) 0.0158(3) Uani 1 1 d . . . . .
H19 H 0.381150 0.605253 0.508337 0.019 Uiso 1 1 calc R U . . .
C41 C 0.56277(12) 0.73784(9) 0.29369(4) 0.0163(3) Uani 1 1 d . . . . .
H41 H 0.601470 0.790212 0.294737 0.020 Uiso 1 1 calc R U . . .
C21 C 0.19887(12) 0.58224(9) 0.39744(4) 0.0175(3) Uani 1 1 d . . . . .
H21 H 0.207843 0.609675 0.419705 0.021 Uiso 1 1 calc R U . . .
C20 C 0.30137(11) 0.55830(8) 0.37825(4) 0.0125(3) Uani 1 1 d . . . . .
C25 C 0.28697(12) 0.51517(8) 0.34608(4) 0.0130(3) Uani 1 1 d . . . . .
C24 C 0.17041(12) 0.49918(9) 0.33341(4) 0.0168(3) Uani 1 1 d . . . . .
H24 H 0.160211 0.469734 0.311764 0.020 Uiso 1 1 calc R U . . .
C23 C 0.06989(12) 0.52572(9) 0.35201(4) 0.0194(3) Uani 1 1 d . . . . .
H23 H -0.008441 0.516125 0.342689 0.023 Uiso 1 1 calc R U . . .
C26 C 0.44630(11) 0.69124(8) 0.39611(4) 0.0128(3) Uani 1 1 d . . . . .
C29 C 0.44002(14) 0.85292(9) 0.40034(4) 0.0198(3) Uani 1 1 d . . . . .
H29 H 0.437249 0.907992 0.401595 0.024 Uiso 1 1 calc R U . . .
C34 C 0.33889(13) 0.32760(9) 0.32806(5) 0.0220(3) Uani 1 1 d . . . . .
H34A H 0.327708 0.327277 0.301610 0.033 Uiso 1 1 calc R U . . .
H34B H 0.265208 0.346232 0.339822 0.033 Uiso 1 1 calc R U . . .
H34C H 0.356708 0.274831 0.336473 0.033 Uiso 1 1 calc R U . . .
C28 C 0.37669(13) 0.80859(9) 0.42551(4) 0.0190(3) Uani 1 1 d . . . . .
H28 H 0.331240 0.833298 0.444088 0.023 Uiso 1 1 calc R U . . .
C35 C 0.37935(13) 0.47273(9) 0.27444(4) 0.0184(3) Uani 1 1 d . . . . .
H35 H 0.312726 0.433769 0.273407 0.022 Uiso 1 1 calc R U . . .
C27 C 0.38004(12) 0.72844(9) 0.42342(4) 0.0163(3) Uani 1 1 d . . . . .
H27 H 0.336916 0.698297 0.440700 0.020 Uiso 1 1 calc R U . . .
C36 C 0.33369(15) 0.54860(10) 0.25796(4) 0.0253(3) Uani 1 1 d . . . . .
H36A H 0.400088 0.585905 0.256424 0.038 Uiso 1 1 calc R U . . .
H36B H 0.269721 0.569964 0.273340 0.038 Uiso 1 1 calc R U . . .
H36C H 0.301946 0.538627 0.233520 0.038 Uiso 1 1 calc R U . . .
C32 C 0.44363(12) 0.38141(9) 0.33787(4) 0.0161(3) Uani 1 1 d . . . . .
H32 H 0.516611 0.360682 0.325260 0.019 Uiso 1 1 calc R U . . .
C31 C 0.51088(12) 0.73571(8) 0.37085(4) 0.0136(3) Uani 1 1 d . . . . .
C30 C 0.50742(13) 0.81674(9) 0.37333(4) 0.0177(3) Uani 1 1 d . . . . .
H30 H 0.551469 0.847307 0.356427 0.021 Uiso 1 1 calc R U . . .
C33 C 0.46777(15) 0.37620(9) 0.37865(4) 0.0226(3) Uani 1 1 d . . . . .
H33A H 0.480947 0.321832 0.385458 0.034 Uiso 1 1 calc R U . . .
H33B H 0.398399 0.396676 0.392028 0.034 Uiso 1 1 calc R U . . .
H33C H 0.539468 0.406727 0.384674 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P3 2.2203(4) . ?
Co1 Cl2 2.2534(4) . ?
Co1 P4 2.2640(4) . ?
Co1 P5 2.2671(4) . ?
P3 C26 1.8361(15) . ?
P3 C20 1.8521(13) . ?
P3 C6 1.8828(14) . ?
P4 C25 1.8320(14) . ?
P4 C35 1.8550(15) . ?
P4 C32 1.8774(15) . ?
P5 C31 1.8411(14) . ?
P5 C41 1.8640(15) . ?
P5 C38 1.8656(14) . ?
C6 N7 1.4597(17) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C37 C35 1.534(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C8 C13 1.395(2) . ?
C8 C9 1.404(2) . ?
C8 N7 1.4086(17) . ?
N7 C14 1.4211(18) . ?
C11 C10 1.385(2) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C43 C41 1.530(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C10 C9 1.388(2) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C18 C17 1.385(2) . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C40 C38 1.529(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 C15 1.397(2) . ?
C14 C19 1.3976(19) . ?
C13 C12 1.387(2) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C17 C16 1.388(2) . ?
C17 H17 0.9500 . ?
C39 C38 1.530(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16 C15 1.385(2) . ?
C16 H16 0.9500 . ?
C38 H38 1.0000 . ?
C15 H15 0.9500 . ?
C42 C41 1.5345(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 C23 1.386(2) . ?
C22 C21 1.3885(19) . ?
C22 H22 0.9500 . ?
C19 H19 0.9500 . ?
C41 H41 1.0000 . ?
C21 C20 1.4019(19) . ?
C21 H21 0.9500 . ?
C20 C25 1.405(2) . ?
C25 C24 1.4039(18) . ?
C24 C23 1.387(2) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C26 C27 1.3999(19) . ?
C26 C31 1.4013(19) . ?
C29 C28 1.391(2) . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C34 C32 1.531(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28 C27 1.383(2) . ?
C28 H28 0.9500 . ?
C35 C36 1.527(2) . ?
C35 H35 1.0000 . ?
C27 H27 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 C33 1.525(2) . ?
C32 H32 1.0000 . ?
C31 C30 1.399(2) . ?
C30 H30 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Co1 Cl2 135.625(16) . . ?
P3 Co1 P4 86.550(14) . . ?
Cl2 Co1 P4 105.131(15) . . ?
P3 Co1 P5 86.612(15) . . ?
Cl2 Co1 P5 118.635(15) . . ?
P4 Co1 P5 122.676(15) . . ?
C26 P3 C20 102.44(6) . . ?
C26 P3 C6 101.56(6) . . ?
C20 P3 C6 100.74(6) . . ?
C26 P3 Co1 110.63(5) . . ?
C20 P3 Co1 108.77(5) . . ?
C6 P3 Co1 129.43(5) . . ?
C25 P4 C35 104.67(7) . . ?
C25 P4 C32 103.00(6) . . ?
C35 P4 C32 102.02(7) . . ?
C25 P4 Co1 108.01(5) . . ?
C35 P4 Co1 128.54(5) . . ?
C32 P4 Co1 107.88(5) . . ?
C31 P5 C41 102.70(7) . . ?
C31 P5 C38 98.95(6) . . ?
C41 P5 C38 104.20(7) . . ?
C31 P5 Co1 108.46(5) . . ?
C41 P5 Co1 126.55(5) . . ?
C38 P5 Co1 112.27(5) . . ?
N7 C6 P3 114.79(10) . . ?
N7 C6 H6A 108.6 . . ?
P3 C6 H6A 108.6 . . ?
N7 C6 H6AB 108.6 . . ?
P3 C6 H6AB 108.6 . . ?
H6A C6 H6AB 107.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C8 C9 118.37(13) . . ?
C13 C8 N7 120.12(13) . . ?
C9 C8 N7 121.45(13) . . ?
C8 N7 C14 119.06(11) . . ?
C8 N7 C6 119.22(12) . . ?
C14 N7 C6 119.77(11) . . ?
C10 C11 C12 118.89(14) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C11 C10 C9 121.10(15) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C9 C8 120.17(15) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C17 C18 C19 120.88(15) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C15 C14 C19 119.10(14) . . ?
C15 C14 N7 119.00(13) . . ?
C19 C14 N7 121.89(13) . . ?
C12 C13 C8 120.80(14) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C13 C12 C11 120.66(15) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C18 C17 C16 119.31(15) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C15 C16 C17 120.48(15) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C40 C38 C39 109.87(13) . . ?
C40 C38 P5 113.01(10) . . ?
C39 C38 P5 108.74(10) . . ?
C40 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
P5 C38 H38 108.4 . . ?
C16 C15 C14 120.39(14) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C22 C21 120.27(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C18 C19 C14 119.82(14) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C43 C41 C42 110.64(13) . . ?
C43 C41 P5 110.34(11) . . ?
C42 C41 P5 109.62(10) . . ?
C43 C41 H41 108.7 . . ?
C42 C41 H41 108.7 . . ?
P5 C41 H41 108.7 . . ?
C22 C21 C20 120.75(14) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C20 C25 119.09(12) . . ?
C21 C20 P3 123.79(11) . . ?
C25 C20 P3 117.00(10) . . ?
C24 C25 C20 119.20(13) . . ?
C24 C25 P4 124.02(11) . . ?
C20 C25 P4 116.77(10) . . ?
C23 C24 C25 121.00(14) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C22 C23 C24 119.62(13) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C27 C26 C31 119.63(13) . . ?
C27 C26 P3 124.06(11) . . ?
C31 C26 P3 116.31(10) . . ?
C28 C29 C30 120.09(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 C29 119.83(14) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C36 C35 C37 110.89(14) . . ?
C36 C35 P4 111.96(11) . . ?
C37 C35 P4 109.19(11) . . ?
C36 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
P4 C35 H35 108.2 . . ?
C28 C27 C26 120.71(14) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C32 C34 109.23(13) . . ?
C33 C32 P4 111.56(11) . . ?
C34 C32 P4 114.77(10) . . ?
C33 C32 H32 107.0 . . ?
C34 C32 H32 107.0 . . ?
P4 C32 H32 107.0 . . ?
C30 C31 C26 119.20(13) . . ?
C30 C31 P5 122.84(11) . . ?
C26 C31 P5 117.95(11) . . ?
C29 C30 C31 120.54(14) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 P3 C6 N7 -59.19(11) . . . . ?
C20 P3 C6 N7 -164.42(10) . . . . ?
Co1 P3 C6 N7 70.13(12) . . . . ?
C13 C8 N7 C14 -163.03(14) . . . . ?
C9 C8 N7 C14 19.9(2) . . . . ?
C13 C8 N7 C6 32.90(19) . . . . ?
C9 C8 N7 C6 -144.19(14) . . . . ?
P3 C6 N7 C8 -92.62(14) . . . . ?
P3 C6 N7 C14 103.42(13) . . . . ?
C12 C11 C10 C9 0.8(2) . . . . ?
C11 C10 C9 C8 -0.1(2) . . . . ?
C13 C8 C9 C10 -0.9(2) . . . . ?
N7 C8 C9 C10 176.28(14) . . . . ?
C8 N7 C14 C15 57.63(19) . . . . ?
C6 N7 C14 C15 -138.39(14) . . . . ?
C8 N7 C14 C19 -121.34(15) . . . . ?
C6 N7 C14 C19 42.6(2) . . . . ?
C9 C8 C13 C12 1.1(2) . . . . ?
N7 C8 C13 C12 -176.09(14) . . . . ?
C8 C13 C12 C11 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C19 C18 C17 C16 -0.9(2) . . . . ?
C18 C17 C16 C15 1.3(2) . . . . ?
C31 P5 C38 C40 -171.60(12) . . . . ?
C41 P5 C38 C40 -65.97(13) . . . . ?
Co1 P5 C38 C40 74.15(12) . . . . ?
C31 P5 C38 C39 66.12(12) . . . . ?
C41 P5 C38 C39 171.75(11) . . . . ?
Co1 P5 C38 C39 -48.14(11) . . . . ?
C17 C16 C15 C14 -0.3(2) . . . . ?
C19 C14 C15 C16 -1.1(2) . . . . ?
N7 C14 C15 C16 179.87(14) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C15 C14 C19 C18 1.5(2) . . . . ?
N7 C14 C19 C18 -179.51(13) . . . . ?
C31 P5 C41 C43 -169.92(10) . . . . ?
C38 P5 C41 C43 87.28(11) . . . . ?
Co1 P5 C41 C43 -45.10(12) . . . . ?
C31 P5 C41 C42 -47.83(12) . . . . ?
C38 P5 C41 C42 -150.63(11) . . . . ?
Co1 P5 C41 C42 76.99(12) . . . . ?
C23 C22 C21 C20 0.6(2) . . . . ?
C22 C21 C20 C25 -2.4(2) . . . . ?
C22 C21 C20 P3 173.52(12) . . . . ?
C26 P3 C20 C21 -50.64(14) . . . . ?
C6 P3 C20 C21 53.88(14) . . . . ?
Co1 P3 C20 C21 -167.77(11) . . . . ?
C26 P3 C20 C25 125.39(11) . . . . ?
C6 P3 C20 C25 -130.10(11) . . . . ?
Co1 P3 C20 C25 8.25(12) . . . . ?
C21 C20 C25 C24 1.9(2) . . . . ?
P3 C20 C25 C24 -174.33(11) . . . . ?
C21 C20 C25 P4 -179.28(11) . . . . ?
P3 C20 C25 P4 4.49(15) . . . . ?
C35 P4 C25 C24 24.17(14) . . . . ?
C32 P4 C25 C24 -82.17(14) . . . . ?
Co1 P4 C25 C24 163.85(11) . . . . ?
C35 P4 C25 C20 -154.59(11) . . . . ?
C32 P4 C25 C20 99.07(12) . . . . ?
Co1 P4 C25 C20 -14.91(12) . . . . ?
C20 C25 C24 C23 0.4(2) . . . . ?
P4 C25 C24 C23 -178.29(12) . . . . ?
C21 C22 C23 C24 1.8(2) . . . . ?
C25 C24 C23 C22 -2.3(2) . . . . ?
C20 P3 C26 C27 67.19(13) . . . . ?
C6 P3 C26 C27 -36.69(13) . . . . ?
Co1 P3 C26 C27 -177.01(10) . . . . ?
C20 P3 C26 C31 -113.66(11) . . . . ?
C6 P3 C26 C31 142.46(10) . . . . ?
Co1 P3 C26 C31 2.14(12) . . . . ?
C30 C29 C28 C27 -0.6(2) . . . . ?
C25 P4 C35 C36 61.32(12) . . . . ?
C32 P4 C35 C36 168.39(11) . . . . ?
Co1 P4 C35 C36 -66.79(12) . . . . ?
C25 P4 C35 C37 -175.49(11) . . . . ?
C32 P4 C35 C37 -68.42(12) . . . . ?
Co1 P4 C35 C37 56.40(13) . . . . ?
C29 C28 C27 C26 -0.2(2) . . . . ?
C31 C26 C27 C28 0.6(2) . . . . ?
P3 C26 C27 C28 179.76(11) . . . . ?
C25 P4 C32 C33 -65.21(11) . . . . ?
C35 P4 C32 C33 -173.57(11) . . . . ?
Co1 P4 C32 C33 48.86(11) . . . . ?
C25 P4 C32 C34 59.70(12) . . . . ?
C35 P4 C32 C34 -48.65(12) . . . . ?
Co1 P4 C32 C34 173.78(10) . . . . ?
C27 C26 C31 C30 -0.3(2) . . . . ?
P3 C26 C31 C30 -179.47(11) . . . . ?
C27 C26 C31 P5 178.35(10) . . . . ?
P3 C26 C31 P5 -0.84(15) . . . . ?
C41 P5 C31 C30 -46.26(13) . . . . ?
C38 P5 C31 C30 60.59(13) . . . . ?
Co1 P5 C31 C30 177.79(11) . . . . ?
C41 P5 C31 C26 135.16(11) . . . . ?
C38 P5 C31 C26 -117.98(11) . . . . ?
Co1 P5 C31 C26 -0.79(12) . . . . ?
C28 C29 C30 C31 0.9(2) . . . . ?
C26 C31 C30 C29 -0.5(2) . . . . ?
P5 C31 C30 C29 -179.06(11) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_mo-20088_Pbcs
_database_code_depnum_ccdc_archive 'CCDC 2022544'
loop_
_audit_author_name
_audit_author_address
'Ryan VanderLinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H52 Cl Co N P3'
_chemical_formula_sum            'C39 H52 Cl Co N P3'
_chemical_formula_weight         722.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   18.5652(3)
_cell_length_b                   15.3844(3)
_cell_length_c                   25.5535(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7298.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      34.20

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCATEC DIAMOND 1uS SEALED-TUBE'
_diffrn_measurement_device_type  'BRUKER PHOTON III CPAD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110493
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         33.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14567
_reflns_number_gt                12299
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0294P)²+3.1335P] 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         14567
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.57531(2) 0.71724(2) 0.32917(2) 0.00999(3) Uani 1 1 d . . . . .
Cl2 Cl 0.48731(2) 0.81509(2) 0.33711(2) 0.01651(5) Uani 1 1 d . . . . .
P3 P 0.66862(2) 0.68840(2) 0.38012(2) 0.00993(4) Uani 1 1 d . . . . .
P4 P 0.54363(2) 0.57691(2) 0.33758(2) 0.01191(5) Uani 1 1 d . . . . .
P5 P 0.65604(2) 0.76163(2) 0.26801(2) 0.01042(4) Uani 1 1 d . . . . .
N7 N 0.65105(5) 0.77107(6) 0.48167(3) 0.01332(15) Uani 1 1 d . . . . .
C6 C 0.70081(5) 0.75039(6) 0.43940(4) 0.01254(16) Uani 1 1 d . . . . .
H6A H 0.741065 0.716897 0.454862 0.015 Uiso 1 1 calc R U . . .
H6AB H 0.721275 0.805986 0.426769 0.015 Uiso 1 1 calc R U . . .
C8 C 0.58726(6) 0.81807(7) 0.46340(4) 0.01748(19) Uani 1 1 d . . . . .
H8A H 0.554926 0.776655 0.445307 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.602485 0.862282 0.437511 0.021 Uiso 1 1 calc R U . . .
C9 C 0.54558(5) 0.86261(7) 0.50647(4) 0.01521(17) Uani 1 1 d . . . . .
C10 C 0.57881(6) 0.89458(7) 0.55132(4) 0.01877(19) Uani 1 1 d . . . . .
H10 H 0.628810 0.884856 0.556635 0.023 Uiso 1 1 calc R U . . .
C11 C 0.53941(7) 0.94075(8) 0.58854(4) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.562463 0.961742 0.619234 0.028 Uiso 1 1 calc R U . . .
C12 C 0.46664(7) 0.95601(8) 0.58077(5) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.439721 0.987760 0.605957 0.032 Uiso 1 1 calc R U . . .
C13 C 0.43341(6) 0.92474(8) 0.53613(5) 0.0267(3) Uani 1 1 d . . . . .
H13 H 0.383642 0.935692 0.530548 0.032 Uiso 1 1 calc R U . . .
C14 C 0.47226(6) 0.87739(8) 0.49935(5) 0.0209(2) Uani 1 1 d . . . . .
H14 H 0.448661 0.855046 0.469233 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63379(5) 0.69743(7) 0.51557(4) 0.01412(17) Uani 1 1 d . . . . .
H15A H 0.617264 0.648187 0.493701 0.017 Uiso 1 1 calc R U . . .
H15B H 0.593703 0.713900 0.539115 0.017 Uiso 1 1 calc R U . . .
C16 C 0.69740(5) 0.66830(7) 0.54826(4) 0.01353(16) Uani 1 1 d . . . . .
C17 C 0.70094(6) 0.58285(7) 0.56628(4) 0.01729(18) Uani 1 1 d . . . . .
H17 H 0.663443 0.543277 0.557765 0.021 Uiso 1 1 calc R U . . .
C18 C 0.75875(6) 0.55485(8) 0.59659(5) 0.0215(2) Uani 1 1 d . . . . .
H18 H 0.760427 0.496442 0.608585 0.026 Uiso 1 1 calc R U . . .
C19 C 0.81388(6) 0.61178(8) 0.60936(4) 0.0221(2) Uani 1 1 d . . . . .
H19 H 0.853462 0.592591 0.629886 0.026 Uiso 1 1 calc R U . . .
C20 C 0.81069(6) 0.69702(8) 0.59186(4) 0.0206(2) Uani 1 1 d . . . . .
H20 H 0.848213 0.736422 0.600590 0.025 Uiso 1 1 calc R U . . .
C21 C 0.75284(6) 0.72529(7) 0.56159(4) 0.01731(18) Uani 1 1 d . . . . .
H21 H 0.751157 0.783892 0.549926 0.021 Uiso 1 1 calc R U . . .
C22 C 0.66571(5) 0.57401(6) 0.40124(4) 0.01222(16) Uani 1 1 d . . . . .
C23 C 0.71419(5) 0.53633(6) 0.43656(4) 0.01479(17) Uani 1 1 d . . . . .
H23 H 0.753255 0.569745 0.449664 0.018 Uiso 1 1 calc R U . . .
C24 C 0.70585(6) 0.45063(7) 0.45268(4) 0.01773(19) Uani 1 1 d . . . . .
H24 H 0.739003 0.425790 0.476732 0.021 Uiso 1 1 calc R U . . .
C25 C 0.64884(6) 0.40129(7) 0.43351(4) 0.0197(2) Uani 1 1 d . . . . .
H25 H 0.643013 0.342736 0.444531 0.024 Uiso 1 1 calc R U . . .
C26 C 0.60048(6) 0.43756(7) 0.39831(4) 0.01835(19) Uani 1 1 d . . . . .
H26 H 0.561839 0.403465 0.385183 0.022 Uiso 1 1 calc R U . . .
C27 C 0.60815(5) 0.52408(6) 0.38195(4) 0.01348(16) Uani 1 1 d . . . . .
C28 C 0.75234(5) 0.69853(6) 0.34168(4) 0.01139(15) Uani 1 1 d . . . . .
C29 C 0.82055(5) 0.67867(7) 0.36165(4) 0.01476(17) Uani 1 1 d . . . . .
H29 H 0.824834 0.655789 0.396042 0.018 Uiso 1 1 calc R U . . .
C30 C 0.88221(5) 0.69203(7) 0.33172(4) 0.01676(18) Uani 1 1 d . . . . .
H30 H 0.928253 0.678694 0.345811 0.020 Uiso 1 1 calc R U . . .
C31 C 0.87642(5) 0.72490(7) 0.28120(4) 0.01621(18) Uani 1 1 d . . . . .
H31 H 0.918474 0.734020 0.260741 0.019 Uiso 1 1 calc R U . . .
C32 C 0.80895(5) 0.74440(6) 0.26072(4) 0.01422(17) Uani 1 1 d . . . . .
H32 H 0.805166 0.766083 0.226016 0.017 Uiso 1 1 calc R U . . .
C33 C 0.74643(5) 0.73244(6) 0.29065(4) 0.01162(15) Uani 1 1 d . . . . .
C34 C 0.53539(5) 0.49698(6) 0.28321(4) 0.01509(17) Uani 1 1 d . . . . .
H34 H 0.506088 0.446509 0.295657 0.018 Uiso 1 1 calc R U . . .
C35 C 0.60998(6) 0.46398(7) 0.26707(4) 0.0205(2) Uani 1 1 d . . . . .
H35A H 0.629148 0.425993 0.294527 0.031 Uiso 1 1 calc R U . . .
H35B H 0.642448 0.513523 0.262097 0.031 Uiso 1 1 calc R U . . .
H35C H 0.606075 0.431317 0.234270 0.031 Uiso 1 1 calc R U . . .
C36 C 0.49723(6) 0.53833(7) 0.23626(4) 0.01802(19) Uani 1 1 d . . . . .
H36A H 0.495536 0.496568 0.207329 0.027 Uiso 1 1 calc R U . . .
H36B H 0.523664 0.590314 0.225192 0.027 Uiso 1 1 calc R U . . .
H36C H 0.448061 0.554580 0.246222 0.027 Uiso 1 1 calc R U . . .
C37 C 0.45894(5) 0.56048(7) 0.37581(4) 0.01619(18) Uani 1 1 d . . . . .
H37 H 0.451832 0.496638 0.381052 0.019 Uiso 1 1 calc R U . . .
C38 C 0.46453(6) 0.60353(8) 0.42959(4) 0.0228(2) Uani 1 1 d . . . . .
H38A H 0.505406 0.578796 0.448752 0.034 Uiso 1 1 calc R U . . .
H38B H 0.420035 0.593173 0.449265 0.034 Uiso 1 1 calc R U . . .
H38C H 0.471728 0.666222 0.425234 0.034 Uiso 1 1 calc R U . . .
C39 C 0.39358(6) 0.59619(8) 0.34643(5) 0.0214(2) Uani 1 1 d . . . . .
H39A H 0.401701 0.657502 0.337869 0.032 Uiso 1 1 calc R U . . .
H39B H 0.350632 0.590915 0.368503 0.032 Uiso 1 1 calc R U . . .
H39C H 0.386510 0.563032 0.314089 0.032 Uiso 1 1 calc R U . . .
C40 C 0.65993(5) 0.74355(7) 0.19631(4) 0.01382(16) Uani 1 1 d . . . . .
H40 H 0.698545 0.781765 0.181639 0.017 Uiso 1 1 calc R U . . .
C41 C 0.67826(6) 0.64923(7) 0.18233(4) 0.01874(19) Uani 1 1 d . . . . .
H41A H 0.683986 0.643953 0.144342 0.028 Uiso 1 1 calc R U . . .
H41B H 0.639265 0.610975 0.194064 0.028 Uiso 1 1 calc R U . . .
H41C H 0.723255 0.632455 0.199662 0.028 Uiso 1 1 calc R U . . .
C42 C 0.58797(6) 0.77105(8) 0.17194(4) 0.01916(19) Uani 1 1 d . . . . .
H42A H 0.581233 0.833753 0.176611 0.029 Uiso 1 1 calc R U . . .
H42B H 0.548539 0.739777 0.189133 0.029 Uiso 1 1 calc R U . . .
H42C H 0.588152 0.757199 0.134509 0.029 Uiso 1 1 calc R U . . .
C43 C 0.65643(5) 0.88331(6) 0.27192(4) 0.01326(16) Uani 1 1 d . . . . .
H43 H 0.606011 0.902779 0.264704 0.016 Uiso 1 1 calc R U . . .
C44 C 0.67463(6) 0.91379(7) 0.32741(4) 0.01824(19) Uani 1 1 d . . . . .
H44A H 0.668495 0.976950 0.329707 0.027 Uiso 1 1 calc R U . . .
H44B H 0.724653 0.898636 0.335580 0.027 Uiso 1 1 calc R U . . .
H44C H 0.642386 0.885307 0.352471 0.027 Uiso 1 1 calc R U . . .
C45 C 0.70462(6) 0.92988(7) 0.23234(4) 0.01822(19) Uani 1 1 d . . . . .
H45A H 0.686515 0.919338 0.196884 0.027 Uiso 1 1 calc R U . . .
H45B H 0.753947 0.907711 0.235264 0.027 Uiso 1 1 calc R U . . .
H45C H 0.704308 0.992462 0.239509 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P3 2.2121(3) . ?
Co1 Cl2 2.2307(3) . ?
Co1 P4 2.2479(3) . ?
Co1 P5 2.2704(3) . ?
P3 C22 1.8416(10) . ?
P3 C28 1.8452(10) . ?
P3 C6 1.8871(10) . ?
P4 C27 1.8387(10) . ?
P4 C34 1.8617(10) . ?
P4 C37 1.8683(10) . ?
P5 C33 1.8310(10) . ?
P5 C40 1.8546(10) . ?
P5 C43 1.8747(10) . ?
N7 C6 1.4566(12) . ?
N7 C15 1.4617(13) . ?
N7 C8 1.4640(13) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C8 C9 1.5099(14) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.3915(15) . ?
C9 C14 1.3919(15) . ?
C10 C11 1.3944(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.3856(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3907(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.5145(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.3944(14) . ?
C16 C21 1.3944(14) . ?
C17 C18 1.3919(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.3859(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3867(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3932(15) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.4003(13) . ?
C22 C27 1.4054(13) . ?
C23 C24 1.3899(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.3914(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3880(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.4024(14) . ?
C26 H26 0.9500 . ?
C28 C29 1.3991(13) . ?
C28 C33 1.4088(13) . ?
C29 C30 1.3919(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.3906(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.3903(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.4021(13) . ?
C32 H32 0.9500 . ?
C34 C35 1.5315(15) . ?
C34 C36 1.5316(15) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.5290(15) . ?
C37 C38 1.5292(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.5326(14) . ?
C40 C42 1.5335(14) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.5286(14) . ?
C43 C44 1.5313(14) . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Co1 Cl2 130.946(11) . . ?
P3 Co1 P4 87.478(10) . . ?
Cl2 Co1 P4 116.600(10) . . ?
P3 Co1 P5 87.045(10) . . ?
Cl2 Co1 P5 110.070(10) . . ?
P4 Co1 P5 121.829(10) . . ?
C22 P3 C28 105.16(4) . . ?
C22 P3 C6 104.89(4) . . ?
C28 P3 C6 96.77(4) . . ?
C22 P3 Co1 109.95(3) . . ?
C28 P3 Co1 109.23(3) . . ?
C6 P3 Co1 128.25(3) . . ?
C27 P4 C34 102.81(5) . . ?
C27 P4 C37 99.55(5) . . ?
C34 P4 C37 103.40(5) . . ?
C27 P4 Co1 108.24(3) . . ?
C34 P4 Co1 125.77(3) . . ?
C37 P4 Co1 113.59(3) . . ?
C33 P5 C40 103.86(4) . . ?
C33 P5 C43 102.97(4) . . ?
C40 P5 C43 101.67(4) . . ?
C33 P5 Co1 108.29(3) . . ?
C40 P5 Co1 131.35(3) . . ?
C43 P5 Co1 105.44(3) . . ?
C6 N7 C15 114.16(8) . . ?
C6 N7 C8 112.61(8) . . ?
C15 N7 C8 113.23(8) . . ?
N7 C6 P3 120.32(7) . . ?
N7 C6 H6A 107.2 . . ?
P3 C6 H6A 107.2 . . ?
N7 C6 H6AB 107.2 . . ?
P3 C6 H6AB 107.2 . . ?
H6A C6 H6AB 106.9 . . ?
N7 C8 C9 113.97(8) . . ?
N7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N7 C8 H8AB 108.8 . . ?
C9 C8 H8AB 108.8 . . ?
H8A C8 H8AB 107.7 . . ?
C10 C9 C14 118.91(10) . . ?
C10 C9 C8 122.25(9) . . ?
C14 C9 C8 118.69(10) . . ?
C9 C10 C11 120.62(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.00(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.61(11) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.54(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.29(11) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N7 C15 C16 112.66(8) . . ?
N7 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N7 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C21 118.52(9) . . ?
C17 C16 C15 119.86(9) . . ?
C21 C16 C15 121.62(9) . . ?
C18 C17 C16 120.78(10) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.32(10) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.35(10) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.47(10) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.55(10) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 119.25(9) . . ?
C23 C22 P3 124.45(7) . . ?
C27 C22 P3 116.22(7) . . ?
C24 C23 C22 120.81(10) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.85(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.05(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.61(10) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.42(9) . . ?
C26 C27 P4 122.50(8) . . ?
C22 C27 P4 118.04(7) . . ?
C29 C28 C33 119.28(9) . . ?
C29 C28 P3 123.35(7) . . ?
C33 C28 P3 117.29(7) . . ?
C30 C29 C28 120.77(9) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.02(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.84(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.80(9) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.28(9) . . ?
C32 C33 P5 123.66(7) . . ?
C28 C33 P5 117.04(7) . . ?
C35 C34 C36 110.19(9) . . ?
C35 C34 P4 110.21(7) . . ?
C36 C34 P4 110.38(7) . . ?
C35 C34 H34 108.7 . . ?
C36 C34 H34 108.7 . . ?
P4 C34 H34 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 109.85(9) . . ?
C39 C37 P4 111.25(7) . . ?
C38 C37 P4 110.75(7) . . ?
C39 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
P4 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.10(9) . . ?
C41 C40 P5 112.38(7) . . ?
C42 C40 P5 109.01(7) . . ?
C41 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
P5 C40 H40 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 109.88(8) . . ?
C45 C43 P5 115.79(7) . . ?
C44 C43 P5 110.86(7) . . ?
C45 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
P5 C43 H43 106.6 . . ?
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 . . ?

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
C15 N7 C6 P3 75.89(10) . . . . ?
C8 N7 C6 P3 -55.04(10) . . . . ?
C22 P3 C6 N7 -79.15(8) . . . . ?
C28 P3 C6 N7 173.15(8) . . . . ?
Co1 P3 C6 N7 52.08(9) . . . . ?
C6 N7 C8 C9 -163.46(9) . . . . ?
C15 N7 C8 C9 65.15(11) . . . . ?
N7 C8 C9 C10 30.84(14) . . . . ?
N7 C8 C9 C14 -153.66(10) . . . . ?
C14 C9 C10 C11 -0.05(16) . . . . ?
C8 C9 C10 C11 175.43(10) . . . . ?
C9 C10 C11 C12 -0.72(17) . . . . ?
C10 C11 C12 C13 0.40(18) . . . . ?
C11 C12 C13 C14 0.70(18) . . . . ?
C12 C13 C14 C9 -1.48(18) . . . . ?
C10 C9 C14 C13 1.15(16) . . . . ?
C8 C9 C14 C13 -174.50(10) . . . . ?
C6 N7 C15 C16 68.56(10) . . . . ?
C8 N7 C15 C16 -160.82(8) . . . . ?
N7 C15 C16 C17 -154.82(9) . . . . ?
N7 C15 C16 C21 25.95(13) . . . . ?
C21 C16 C17 C18 -0.44(15) . . . . ?
C15 C16 C17 C18 -179.69(10) . . . . ?
C16 C17 C18 C19 0.00(17) . . . . ?
C17 C18 C19 C20 0.34(17) . . . . ?
C18 C19 C20 C21 -0.23(17) . . . . ?
C19 C20 C21 C16 -0.21(17) . . . . ?
C17 C16 C21 C20 0.54(15) . . . . ?
C15 C16 C21 C20 179.78(10) . . . . ?
C28 P3 C22 C23 66.98(9) . . . . ?
C6 P3 C22 C23 -34.46(9) . . . . ?
Co1 P3 C22 C23 -175.54(7) . . . . ?
C28 P3 C22 C27 -116.36(8) . . . . ?
C6 P3 C22 C27 142.20(7) . . . . ?
Co1 P3 C22 C27 1.12(8) . . . . ?
C27 C22 C23 C24 -0.13(15) . . . . ?
P3 C22 C23 C24 176.43(8) . . . . ?
C22 C23 C24 C25 0.17(16) . . . . ?
C23 C24 C25 C26 0.10(16) . . . . ?
C24 C25 C26 C27 -0.40(17) . . . . ?
C25 C26 C27 C22 0.43(16) . . . . ?
C25 C26 C27 P4 -177.38(8) . . . . ?
C23 C22 C27 C26 -0.16(14) . . . . ?
P3 C22 C27 C26 -177.00(8) . . . . ?
C23 C22 C27 P4 177.74(7) . . . . ?
P3 C22 C27 P4 0.90(10) . . . . ?
C34 P4 C27 C26 -49.70(10) . . . . ?
C37 P4 C27 C26 56.51(10) . . . . ?
Co1 P4 C27 C26 175.38(8) . . . . ?
C34 P4 C27 C22 132.46(8) . . . . ?
C37 P4 C27 C22 -121.32(8) . . . . ?
Co1 P4 C27 C22 -2.46(8) . . . . ?
C22 P3 C28 C29 -57.53(9) . . . . ?
C6 P3 C28 C29 49.94(9) . . . . ?
Co1 P3 C28 C29 -175.50(8) . . . . ?
C22 P3 C28 C33 125.90(8) . . . . ?
C6 P3 C28 C33 -126.63(8) . . . . ?
Co1 P3 C28 C33 7.94(8) . . . . ?
C33 C28 C29 C30 -0.01(15) . . . . ?
P3 C28 C29 C30 -176.50(8) . . . . ?
C28 C29 C30 C31 -0.46(16) . . . . ?
C29 C30 C31 C32 0.03(16) . . . . ?
C30 C31 C32 C33 0.87(16) . . . . ?
C31 C32 C33 C28 -1.33(15) . . . . ?
C31 C32 C33 P5 176.74(8) . . . . ?
C29 C28 C33 C32 0.89(14) . . . . ?
P3 C28 C33 C32 177.60(7) . . . . ?
C29 C28 C33 P5 -177.31(7) . . . . ?
P3 C28 C33 P5 -0.60(10) . . . . ?
C40 P5 C33 C32 32.14(9) . . . . ?
C43 P5 C33 C32 -73.56(9) . . . . ?
Co1 P5 C33 C32 175.10(8) . . . . ?
C40 P5 C33 C28 -149.75(7) . . . . ?
C43 P5 C33 C28 104.55(8) . . . . ?
Co1 P5 C33 C28 -6.78(8) . . . . ?
C27 P4 C34 C35 -45.07(8) . . . . ?
C37 P4 C34 C35 -148.32(7) . . . . ?
Co1 P4 C34 C35 78.95(8) . . . . ?
C27 P4 C34 C36 -167.02(7) . . . . ?
C37 P4 C34 C36 89.74(8) . . . . ?
Co1 P4 C34 C36 -43.00(8) . . . . ?
C27 P4 C37 C39 -177.86(8) . . . . ?
C34 P4 C37 C39 -72.12(8) . . . . ?
Co1 P4 C37 C39 67.31(8) . . . . ?
C27 P4 C37 C38 59.67(8) . . . . ?
C34 P4 C37 C38 165.40(8) . . . . ?
Co1 P4 C37 C38 -55.16(8) . . . . ?
C33 P5 C40 C41 59.67(8) . . . . ?
C43 P5 C40 C41 166.35(7) . . . . ?
Co1 P5 C40 C41 -70.70(8) . . . . ?
C33 P5 C40 C42 -176.70(7) . . . . ?
C43 P5 C40 C42 -70.02(8) . . . . ?
Co1 P5 C40 C42 52.92(9) . . . . ?
C33 P5 C43 C45 69.30(8) . . . . ?
C40 P5 C43 C45 -38.07(8) . . . . ?
Co1 P5 C43 C45 -177.26(7) . . . . ?
C33 P5 C43 C44 -56.73(8) . . . . ?
C40 P5 C43 C44 -164.11(7) . . . . ?
Co1 P5 C43 C44 56.70(7) . . . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_20180104CS_P
_database_code_depnum_ccdc_archive 'CCDC 2010204'
loop_
_audit_author_name
_audit_author_address
'Ryan T. Vanderlinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H48 Cl2 Co N P3'
_chemical_formula_sum            'C37 H48 Cl2 Co N P3'
_chemical_formula_weight         729.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.0756(9)
_cell_length_b                   12.9004(5)
_cell_length_c                   16.8278(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.241(2)
_cell_angle_gamma                90
_cell_volume                     3632.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9073
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.9

_exptl_crystal_description       'rectangular plate'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   0.667500
_exptl_transmission_factor_max   0.745800
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.667500
_exptl_absorpt_correction_T_max  0.745800
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56400
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7939
_reflns_number_gt                5882
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0308P)²+1.6432P] 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         7939
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Co1 Co 0.32381(2) 0.63150(2) 0.62676(2) 0.01257(8) Uani 1 1 d . . . . .
Cl1 Cl 0.22904(3) 0.66251(4) 0.69273(3) 0.01807(13) Uani 1 1 d . . . . .
Cl2 Cl 0.40670(3) 0.52770(4) 0.73079(3) 0.01990(13) Uani 1 1 d . . . . .
P1 P 0.26118(3) 0.71974(4) 0.51264(3) 0.01236(12) Uani 1 1 d . . . . .
P2 P 0.40610(3) 0.77036(4) 0.67028(3) 0.01426(13) Uani 1 1 d . . . . .
P3 P 0.26404(3) 0.49377(4) 0.54769(4) 0.01394(13) Uani 1 1 d . . . . .
N1 N 0.12805(11) 0.85608(14) 0.44687(11) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.16814(13) 0.78118(17) 0.51378(13) 0.0160(5) Uani 1 1 d . . . . .
H1A H 0.129605 0.725235 0.510505 0.019 Uiso 1 1 calc R U . . .
H1B H 0.181479 0.815995 0.569921 0.019 Uiso 1 1 calc R U . . .
C2 C 0.12079(13) 0.95927(17) 0.47240(14) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.18392(15) 1.00448(19) 0.53978(16) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.233409 0.968865 0.564451 0.031 Uiso 1 1 calc R U . . .
C4 C 0.17475(16) 1.1007(2) 0.57069(18) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.217582 1.129970 0.617606 0.038 Uiso 1 1 calc R U . . .
C5 C 0.10366(16) 1.15525(19) 0.53403(17) 0.0296(6) Uani 1 1 d . . . . .
H5 H 0.097063 1.220898 0.556073 0.035 Uiso 1 1 calc R U . . .
C6 C 0.04327(16) 1.11254(18) 0.46548(17) 0.0264(6) Uani 1 1 d . . . . .
H6 H -0.005000 1.150240 0.438895 0.032 Uiso 1 1 calc R U . . .
C7 C 0.05086(14) 1.01584(18) 0.43400(15) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.008217 0.988040 0.386080 0.025 Uiso 1 1 calc R U . . .
C8 C 0.07197(13) 0.81937(18) 0.36652(14) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.06698(15) 0.8702(2) 0.29201(15) 0.0284(6) Uani 1 1 d . . . . .
H9 H 0.099967 0.928471 0.294762 0.034 Uiso 1 1 calc R U . . .
C10 C 0.01287(18) 0.8347(3) 0.21277(16) 0.0428(8) Uani 1 1 d . . . . .
H10 H 0.008925 0.869406 0.161536 0.051 Uiso 1 1 calc R U . . .
C11 C -0.03458(17) 0.7501(3) 0.20844(19) 0.0457(9) Uani 1 1 d . . . . .
H11 H -0.071305 0.726713 0.154361 0.055 Uiso 1 1 calc R U . . .
C12 C -0.02907(16) 0.6997(2) 0.28152(19) 0.0411(8) Uani 1 1 d . . . . .
H12 H -0.061707 0.640815 0.278185 0.049 Uiso 1 1 calc R U . . .
C13 C 0.02378(14) 0.7336(2) 0.36065(16) 0.0273(6) Uani 1 1 d . . . . .
H13 H 0.027109 0.698018 0.411305 0.033 Uiso 1 1 calc R U . . .
C14 C 0.31856(13) 0.83064(16) 0.50186(13) 0.0137(5) Uani 1 1 d . . . . .
C15 C 0.30155(14) 0.89197(17) 0.42853(14) 0.0181(5) Uani 1 1 d . . . . .
H15 H 0.259383 0.872900 0.376522 0.022 Uiso 1 1 calc R U . . .
C16 C 0.34586(14) 0.98022(17) 0.43144(14) 0.0204(5) Uani 1 1 d . . . . .
H16 H 0.335478 1.020234 0.380963 0.024 Uiso 1 1 calc R U . . .
C17 C 0.40555(14) 1.01036(17) 0.50818(15) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.434789 1.072229 0.510445 0.025 Uiso 1 1 calc R U . . .
C18 C 0.42267(13) 0.95088(17) 0.58128(14) 0.0181(5) Uani 1 1 d . . . . .
H18 H 0.463515 0.972279 0.633507 0.022 Uiso 1 1 calc R U . . .
C19 C 0.38050(13) 0.85970(16) 0.57900(13) 0.0143(5) Uani 1 1 d . . . . .
C20 C 0.22359(12) 0.63722(16) 0.41714(13) 0.0130(4) Uani 1 1 d . . . . .
C21 C 0.19539(13) 0.66987(17) 0.33184(13) 0.0148(5) Uani 1 1 d . . . . .
H21 H 0.201998 0.739957 0.318503 0.018 Uiso 1 1 calc R U . . .
C22 C 0.15772(13) 0.59990(17) 0.26661(14) 0.0175(5) Uani 1 1 d . . . . .
H22 H 0.139788 0.621985 0.208501 0.021 Uiso 1 1 calc R U . . .
C23 C 0.14592(13) 0.49825(18) 0.28508(14) 0.0206(5) Uani 1 1 d . . . . .
H23 H 0.118171 0.451536 0.239988 0.025 Uiso 1 1 calc R U . . .
C24 C 0.17464(14) 0.46483(18) 0.36940(14) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.166698 0.394959 0.382152 0.024 Uiso 1 1 calc R U . . .
C25 C 0.21527(13) 0.53329(17) 0.43593(13) 0.0149(5) Uani 1 1 d . . . . .
C26 C 0.51438(14) 0.75357(18) 0.69086(15) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.536748 0.824796 0.692528 0.027 Uiso 1 1 calc R U . . .
C27 C 0.52604(15) 0.6973(2) 0.61731(18) 0.0366(7) Uani 1 1 d . . . . .
H27A H 0.510277 0.624549 0.616956 0.055 Uiso 1 1 calc R U . . .
H27B H 0.582396 0.700980 0.624605 0.055 Uiso 1 1 calc R U . . .
H27C H 0.492973 0.729969 0.562837 0.055 Uiso 1 1 calc R U . . .
C28 C 0.56421(15) 0.7023(2) 0.77666(16) 0.0325(7) Uani 1 1 d . . . . .
H28A H 0.544233 0.631984 0.778202 0.049 Uiso 1 1 calc R U . . .
H28B H 0.559988 0.743104 0.823877 0.049 Uiso 1 1 calc R U . . .
H28C H 0.620268 0.698941 0.782765 0.049 Uiso 1 1 calc R U . . .
C29 C 0.41045(15) 0.85012(18) 0.76334(14) 0.0237(6) Uani 1 1 d . . . . .
H29 H 0.461717 0.889953 0.783272 0.028 Uiso 1 1 calc R U . . .
C30 C 0.34293(16) 0.9268(2) 0.74076(16) 0.0293(6) Uani 1 1 d . . . . .
H30A H 0.347436 0.976707 0.698887 0.044 Uiso 1 1 calc R U . . .
H30B H 0.345545 0.963690 0.792675 0.044 Uiso 1 1 calc R U . . .
H30C H 0.291823 0.890087 0.715993 0.044 Uiso 1 1 calc R U . . .
C31 C 0.41079(16) 0.78084(19) 0.83825(14) 0.0263(6) Uani 1 1 d . . . . .
H31A H 0.361190 0.740524 0.820163 0.039 Uiso 1 1 calc R U . . .
H31B H 0.414803 0.824430 0.887406 0.039 Uiso 1 1 calc R U . . .
H31C H 0.456598 0.733573 0.854739 0.039 Uiso 1 1 calc R U . . .
C32 C 0.34143(14) 0.40093(17) 0.54544(14) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.374253 0.383783 0.606673 0.023 Uiso 1 1 calc R U . . .
C33 C 0.39731(15) 0.4566(2) 0.51050(17) 0.0302(6) Uani 1 1 d . . . . .
H33A H 0.369747 0.467696 0.448614 0.045 Uiso 1 1 calc R U . . .
H33B H 0.445103 0.414236 0.521100 0.045 Uiso 1 1 calc R U . . .
H33C H 0.412956 0.523689 0.539366 0.045 Uiso 1 1 calc R U . . .
C34 C 0.31358(16) 0.29749(18) 0.49968(16) 0.0279(6) Uani 1 1 d . . . . .
H34A H 0.283566 0.309905 0.438381 0.042 Uiso 1 1 calc R U . . .
H34B H 0.279145 0.262242 0.524275 0.042 Uiso 1 1 calc R U . . .
H34C H 0.360151 0.253969 0.507036 0.042 Uiso 1 1 calc R U . . .
C35 C 0.18897(14) 0.41517(17) 0.57011(14) 0.0196(5) Uani 1 1 d . . . . .
H35 H 0.178054 0.352114 0.532856 0.024 Uiso 1 1 calc R U . . .
C36 C 0.11013(14) 0.47309(19) 0.54870(16) 0.0260(6) Uani 1 1 d . . . . .
H36A H 0.089732 0.494416 0.488319 0.039 Uiso 1 1 calc R U . . .
H36B H 0.118894 0.534548 0.585364 0.039 Uiso 1 1 calc R U . . .
H36C H 0.071141 0.427481 0.558667 0.039 Uiso 1 1 calc R U . . .
C37 C 0.22321(15) 0.37908(19) 0.66382(15) 0.0249(6) Uani 1 1 d . . . . .
H37A H 0.185903 0.330492 0.673713 0.037 Uiso 1 1 calc R U . . .
H37B H 0.231013 0.439142 0.701800 0.037 Uiso 1 1 calc R U . . .
H37C H 0.274615 0.344533 0.675887 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.1493(6) . ?
Co1 P3 2.2376(6) . ?
Co1 Cl2 2.2621(6) . ?
Co1 P2 2.2656(6) . ?
Co1 Cl1 2.4012(6) . ?
P1 C14 1.816(2) . ?
P1 C20 1.831(2) . ?
P1 C1 1.866(2) . ?
P2 C19 1.834(2) . ?
P2 C29 1.850(2) . ?
P2 C26 1.867(2) . ?
P3 C25 1.822(2) . ?
P3 C35 1.844(2) . ?
P3 C32 1.853(2) . ?
N1 C2 1.420(3) . ?
N1 C8 1.429(3) . ?
N1 C1 1.452(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.389(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 C13 1.388(3) . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C19 1.407(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.399(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.517(3) . ?
C26 C28 1.533(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.504(3) . ?
C29 C31 1.543(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(3) . ?
C32 C34 1.528(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.527(3) . ?
C35 C37 1.532(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P3 85.22(2) . . ?
P1 Co1 Cl2 167.30(3) . . ?
P3 Co1 Cl2 91.11(2) . . ?
P1 Co1 P2 85.95(2) . . ?
P3 Co1 P2 158.47(3) . . ?
Cl2 Co1 P2 93.23(2) . . ?
P1 Co1 Cl1 95.64(2) . . ?
P3 Co1 Cl1 97.98(2) . . ?
Cl2 Co1 Cl1 96.91(2) . . ?
P2 Co1 Cl1 102.41(2) . . ?
C14 P1 C20 114.00(10) . . ?
C14 P1 C1 102.56(10) . . ?
C20 P1 C1 102.69(10) . . ?
C14 P1 Co1 112.26(7) . . ?
C20 P1 Co1 111.80(7) . . ?
C1 P1 Co1 112.81(7) . . ?
C19 P2 C29 106.01(10) . . ?
C19 P2 C26 98.21(11) . . ?
C29 P2 C26 101.64(11) . . ?
C19 P2 Co1 107.43(7) . . ?
C29 P2 Co1 121.71(9) . . ?
C26 P2 Co1 118.83(8) . . ?
C25 P3 C35 105.02(10) . . ?
C25 P3 C32 103.53(10) . . ?
C35 P3 C32 105.58(11) . . ?
C25 P3 Co1 109.13(7) . . ?
C35 P3 Co1 122.83(8) . . ?
C32 P3 Co1 109.09(7) . . ?
C2 N1 C8 118.89(18) . . ?
C2 N1 C1 117.74(17) . . ?
C8 N1 C1 118.70(18) . . ?
N1 C1 P1 117.52(16) . . ?
N1 C1 H1A 107.9 . . ?
P1 C1 H1A 107.9 . . ?
N1 C1 H1B 107.9 . . ?
P1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C7 C2 C3 118.6(2) . . ?
C7 C2 N1 121.6(2) . . ?
C3 C2 N1 119.8(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 119.2(2) . . ?
C9 C8 N1 118.6(2) . . ?
C13 C8 N1 122.2(2) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 P1 126.21(17) . . ?
C19 C14 P1 113.76(16) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 119.1(2) . . ?
C18 C19 P2 123.03(16) . . ?
C14 C19 P2 117.76(16) . . ?
C21 C20 C25 119.59(19) . . ?
C21 C20 P1 126.71(16) . . ?
C25 C20 P1 113.26(16) . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.6(2) . . ?
C24 C25 P3 123.56(17) . . ?
C20 C25 P3 116.76(16) . . ?
C27 C26 C28 110.4(2) . . ?
C27 C26 P2 111.34(16) . . ?
C28 C26 P2 115.21(18) . . ?
C27 C26 H26 106.4 . . ?
C28 C26 H26 106.4 . . ?
P2 C26 H26 106.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 109.8(2) . . ?
C30 C29 P2 112.43(16) . . ?
C31 C29 P2 110.79(16) . . ?
C30 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
P2 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.9(2) . . ?
C33 C32 P3 108.56(16) . . ?
C34 C32 P3 117.88(17) . . ?
C33 C32 H32 106.3 . . ?
C34 C32 H32 106.3 . . ?
P3 C32 H32 106.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 111.6(2) . . ?
C36 C35 P3 112.10(16) . . ?
C37 C35 P3 109.63(16) . . ?
C36 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
P3 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 P1 -118.38(19) . . . . ?
C8 N1 C1 P1 86.1(2) . . . . ?
C14 P1 C1 N1 49.19(18) . . . . ?
C20 P1 C1 N1 -69.32(18) . . . . ?
Co1 P1 C1 N1 170.17(13) . . . . ?
C8 N1 C2 C7 16.9(3) . . . . ?
C1 N1 C2 C7 -138.6(2) . . . . ?
C8 N1 C2 C3 -165.6(2) . . . . ?
C1 N1 C2 C3 38.9(3) . . . . ?
C7 C2 C3 C4 4.0(4) . . . . ?
N1 C2 C3 C4 -173.6(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C3 C2 C7 C6 -3.3(4) . . . . ?
N1 C2 C7 C6 174.2(2) . . . . ?
C2 N1 C8 C9 60.1(3) . . . . ?
C1 N1 C8 C9 -144.6(2) . . . . ?
C2 N1 C8 C13 -121.2(2) . . . . ?
C1 N1 C8 C13 34.1(3) . . . . ?
C13 C8 C9 C10 0.8(4) . . . . ?
N1 C8 C9 C10 179.5(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C9 C8 C13 C12 -0.5(4) . . . . ?
N1 C8 C13 C12 -179.2(2) . . . . ?
C20 P1 C14 C15 39.3(2) . . . . ?
C1 P1 C14 C15 -70.9(2) . . . . ?
Co1 P1 C14 C15 167.74(18) . . . . ?
C20 P1 C14 C19 -147.16(16) . . . . ?
C1 P1 C14 C19 102.63(17) . . . . ?
Co1 P1 C14 C19 -18.74(19) . . . . ?
C19 C14 C15 C16 0.7(3) . . . . ?
P1 C14 C15 C16 173.85(18) . . . . ?
C14 C15 C16 C17 -2.4(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C14 -1.9(3) . . . . ?
C17 C18 C19 P2 173.91(18) . . . . ?
C15 C14 C19 C18 1.5(3) . . . . ?
P1 C14 C19 C18 -172.51(17) . . . . ?
C15 C14 C19 P2 -174.56(17) . . . . ?
P1 C14 C19 P2 11.5(2) . . . . ?
C29 P2 C19 C18 52.5(2) . . . . ?
C26 P2 C19 C18 -52.2(2) . . . . ?
Co1 P2 C19 C18 -175.94(17) . . . . ?
C29 P2 C19 C14 -131.61(19) . . . . ?
C26 P2 C19 C14 123.71(18) . . . . ?
Co1 P2 C19 C14 -0.06(19) . . . . ?
C14 P1 C20 C21 -37.1(2) . . . . ?
C1 P1 C20 C21 73.0(2) . . . . ?
Co1 P1 C20 C21 -165.80(17) . . . . ?
C14 P1 C20 C25 150.65(16) . . . . ?
C1 P1 C20 C25 -99.22(17) . . . . ?
Co1 P1 C20 C25 21.99(18) . . . . ?
C25 C20 C21 C22 1.5(3) . . . . ?
P1 C20 C21 C22 -170.23(17) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C21 C22 C23 C24 -2.5(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C20 2.9(3) . . . . ?
C23 C24 C25 P3 -173.54(18) . . . . ?
C21 C20 C25 C24 -3.8(3) . . . . ?
P1 C20 C25 C24 169.06(17) . . . . ?
C21 C20 C25 P3 172.93(16) . . . . ?
P1 C20 C25 P3 -14.2(2) . . . . ?
C35 P3 C25 C24 -48.7(2) . . . . ?
C32 P3 C25 C24 61.8(2) . . . . ?
Co1 P3 C25 C24 177.91(18) . . . . ?
C35 P3 C25 C20 134.77(18) . . . . ?
C32 P3 C25 C20 -114.71(18) . . . . ?
Co1 P3 C25 C20 1.36(19) . . . . ?
C19 P2 C26 C27 -66.64(19) . . . . ?
C29 P2 C26 C27 -174.95(18) . . . . ?
Co1 P2 C26 C27 48.5(2) . . . . ?
C19 P2 C26 C28 166.69(18) . . . . ?
C29 P2 C26 C28 58.4(2) . . . . ?
Co1 P2 C26 C28 -78.17(18) . . . . ?
C19 P2 C29 C30 42.6(2) . . . . ?
C26 P2 C29 C30 144.80(19) . . . . ?
Co1 P2 C29 C30 -80.29(19) . . . . ?
C19 P2 C29 C31 165.96(17) . . . . ?
C26 P2 C29 C31 -91.87(19) . . . . ?
Co1 P2 C29 C31 43.0(2) . . . . ?
C25 P3 C32 C33 59.24(18) . . . . ?
C35 P3 C32 C33 169.34(16) . . . . ?
Co1 P3 C32 C33 -56.86(17) . . . . ?
C25 P3 C32 C34 -67.9(2) . . . . ?
C35 P3 C32 C34 42.2(2) . . . . ?
Co1 P3 C32 C34 176.02(16) . . . . ?
C25 P3 C35 C36 -54.33(18) . . . . ?
C32 P3 C35 C36 -163.37(16) . . . . ?
Co1 P3 C35 C36 70.90(18) . . . . ?
C25 P3 C35 C37 -178.90(16) . . . . ?
C32 P3 C35 C37 72.06(18) . . . . ?
Co1 P3 C35 C37 -53.67(18) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.074


####################################################################### 
# 
# 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_20180925CS_0m
_database_code_depnum_ccdc_archive 'CCDC 2010202'
loop_
_audit_author_name
_audit_author_address
'Ryan T. Vanderlinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H39 Cl Co P3'
_chemical_formula_sum            'C25 H39 Cl Co P3'
_chemical_formula_weight         526.85

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.5437(4)
_cell_length_b                   16.2502(6)
_cell_length_c                   15.7679(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.8780(10)
_cell_angle_gamma                90
_cell_volume                     2669.26(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      37.72

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focused sealed-tube'
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62748
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         37.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13590
_reflns_number_gt                11317
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0283P)²+0.8857P] 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         13590
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.40422(2) 0.41740(2) 0.68021(2) 0.00832(2) Uani 1 1 d . . . . .
Cl1 Cl 0.27090(2) 0.52187(2) 0.69077(2) 0.01782(4) Uani 1 1 d . . . . .
P1 P 0.50143(2) 0.37209(2) 0.57442(2) 0.00879(3) Uani 1 1 d . . . . .
P2 P 0.30499(2) 0.29484(2) 0.67565(2) 0.01054(4) Uani 1 1 d . . . . .
P3 P 0.60396(2) 0.41955(2) 0.75971(2) 0.00907(3) Uani 1 1 d . . . . .
C1 C 0.46754(8) 0.38856(5) 0.45750(5) 0.01434(13) Uani 1 1 d . . . . .
H1A H 0.498380 0.443103 0.443730 0.022 Uiso 1 1 calc R U . . .
H1B H 0.374801 0.385015 0.438140 0.022 Uiso 1 1 calc R U . . .
H1C H 0.511395 0.346311 0.428447 0.022 Uiso 1 1 calc R U . . .
C2 C 0.67131(7) 0.40121(5) 0.59770(5) 0.01080(12) Uani 1 1 d . . . . .
C3 C 0.75090(8) 0.40690(5) 0.53459(6) 0.01505(14) Uani 1 1 d . . . . .
H3 H 0.720732 0.388552 0.477854 0.018 Uiso 1 1 calc R U . . .
C4 C 0.87410(9) 0.43937(6) 0.55469(6) 0.01858(16) Uani 1 1 d . . . . .
H4 H 0.927835 0.442722 0.511678 0.022 Uiso 1 1 calc R U . . .
C5 C 0.91882(8) 0.46686(6) 0.63727(6) 0.01937(16) Uani 1 1 d . . . . .
H5 H 1.002700 0.489321 0.650725 0.023 Uiso 1 1 calc R U . . .
C6 C 0.83996(8) 0.46132(6) 0.70035(6) 0.01672(15) Uani 1 1 d . . . . .
H6 H 0.870675 0.480195 0.756807 0.020 Uiso 1 1 calc R U . . .
C7 C 0.71615(7) 0.42833(5) 0.68165(5) 0.01138(12) Uani 1 1 d . . . . .
C8 C 0.49749(8) 0.25861(5) 0.58086(5) 0.01105(12) Uani 1 1 d . . . . .
C9 C 0.58246(8) 0.20843(5) 0.54462(5) 0.01528(14) Uani 1 1 d . . . . .
H9 H 0.644060 0.232606 0.514191 0.018 Uiso 1 1 calc R U . . .
C10 C 0.57746(10) 0.12321(6) 0.55280(6) 0.01952(16) Uani 1 1 d . . . . .
H10 H 0.635425 0.089408 0.527956 0.023 Uiso 1 1 calc R U . . .
C11 C 0.48755(10) 0.08770(5) 0.59735(6) 0.02033(17) Uani 1 1 d . . . . .
H11 H 0.484271 0.029559 0.602879 0.024 Uiso 1 1 calc R U . . .
C12 C 0.40206(9) 0.13688(5) 0.63402(6) 0.01692(15) Uani 1 1 d . . . . .
H12 H 0.340710 0.112139 0.664256 0.020 Uiso 1 1 calc R U . . .
C13 C 0.40653(8) 0.22281(5) 0.62632(5) 0.01197(12) Uani 1 1 d . . . . .
C14 C 0.63800(8) 0.51263(5) 0.82736(5) 0.01309(13) Uani 1 1 d . . . . .
H14 H 0.731374 0.512838 0.851701 0.016 Uiso 1 1 calc R U . . .
C15 C 0.60803(9) 0.59089(5) 0.77436(6) 0.01723(15) Uani 1 1 d . . . . .
H15A H 0.628229 0.639130 0.811280 0.026 Uiso 1 1 calc R U . . .
H15B H 0.516748 0.591668 0.749938 0.026 Uiso 1 1 calc R U . . .
H15C H 0.659894 0.592079 0.727876 0.026 Uiso 1 1 calc R U . . .
C16 C 0.56065(10) 0.50854(6) 0.90180(6) 0.01965(16) Uani 1 1 d . . . . .
H16A H 0.579690 0.557030 0.938520 0.029 Uiso 1 1 calc R U . . .
H16B H 0.583952 0.458643 0.935528 0.029 Uiso 1 1 calc R U . . .
H16C H 0.468769 0.507345 0.879023 0.029 Uiso 1 1 calc R U . . .
C17 C 0.67946(8) 0.33621(5) 0.83268(5) 0.01331(13) Uani 1 1 d . . . . .
H17 H 0.617761 0.322799 0.872896 0.016 Uiso 1 1 calc R U . . .
C18 C 0.80737(9) 0.35814(7) 0.88809(6) 0.02117(17) Uani 1 1 d . . . . .
H18A H 0.838373 0.310892 0.924029 0.032 Uiso 1 1 calc R U . . .
H18B H 0.795060 0.405242 0.924777 0.032 Uiso 1 1 calc R U . . .
H18C H 0.870514 0.372332 0.850921 0.032 Uiso 1 1 calc R U . . .
C19 C 0.69586(10) 0.25811(6) 0.78165(6) 0.01977(16) Uani 1 1 d . . . . .
H19A H 0.723774 0.212934 0.821340 0.030 Uiso 1 1 calc R U . . .
H19B H 0.760509 0.267533 0.744225 0.030 Uiso 1 1 calc R U . . .
H19C H 0.613822 0.243730 0.746615 0.030 Uiso 1 1 calc R U . . .
C20 C 0.15070(8) 0.29466(6) 0.59931(5) 0.01495(14) Uani 1 1 d . . . . .
H20 H 0.088622 0.328829 0.626063 0.018 Uiso 1 1 calc R U . . .
C21 C 0.08944(10) 0.20980(7) 0.58224(7) 0.02470(19) Uani 1 1 d . . . . .
H21A H 0.075675 0.184933 0.636706 0.037 Uiso 1 1 calc R U . . .
H21B H 0.146491 0.174588 0.554581 0.037 Uiso 1 1 calc R U . . .
H21C H 0.006898 0.215487 0.544493 0.037 Uiso 1 1 calc R U . . .
C22 C 0.16605(9) 0.33611(6) 0.51457(6) 0.01687(15) Uani 1 1 d . . . . .
H22A H 0.200082 0.391820 0.525892 0.025 Uiso 1 1 calc R U . . .
H22B H 0.082365 0.339082 0.477711 0.025 Uiso 1 1 calc R U . . .
H22C H 0.225561 0.304029 0.485725 0.025 Uiso 1 1 calc R U . . .
C23 C 0.25747(9) 0.24071(6) 0.76940(6) 0.01788(15) Uani 1 1 d . . . . .
H23 H 0.223657 0.185034 0.750724 0.021 Uiso 1 1 calc R U . . .
C24 C 0.15070(12) 0.28973(8) 0.80211(7) 0.0306(2) Uani 1 1 d . . . . .
H24A H 0.179278 0.346539 0.813905 0.046 Uiso 1 1 calc R U . . .
H24B H 0.130771 0.264459 0.854925 0.046 Uiso 1 1 calc R U . . .
H24C H 0.073754 0.289538 0.758410 0.046 Uiso 1 1 calc R U . . .
C25 C 0.37224(11) 0.23032(8) 0.84050(6) 0.0281(2) Uani 1 1 d . . . . .
H25A H 0.345499 0.200190 0.888590 0.042 Uiso 1 1 calc R U . . .
H25B H 0.404907 0.284610 0.860211 0.042 Uiso 1 1 calc R U . . .
H25C H 0.439994 0.199506 0.818324 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.2143(2) . ?
Co1 Cl1 2.2268(2) . ?
Co1 P2 2.2457(2) . ?
Co1 P3 2.2787(2) . ?
P1 C2 1.8340(8) . ?
P1 C1 1.8425(8) . ?
P1 C8 1.8476(8) . ?
P2 C13 1.8381(8) . ?
P2 C23 1.8543(8) . ?
P2 C20 1.8684(9) . ?
P3 C7 1.8396(8) . ?
P3 C14 1.8538(8) . ?
P3 C17 1.8732(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4004(11) . ?
C2 C7 1.4059(11) . ?
C3 C4 1.3925(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.3885(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.3942(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.3998(11) . ?
C6 H6 0.9500 . ?
C8 C9 1.3973(11) . ?
C8 C13 1.4086(11) . ?
C9 C10 1.3925(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.3896(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.3950(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.4031(12) . ?
C12 H12 0.9500 . ?
C14 C15 1.5278(12) . ?
C14 C16 1.5307(12) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.5268(12) . ?
C17 C18 1.5315(12) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.5271(12) . ?
C20 C21 1.5289(13) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.5267(14) . ?
C23 C24 1.5320(15) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 Cl1 132.910(9) . . ?
P1 Co1 P2 87.050(8) . . ?
Cl1 Co1 P2 112.468(9) . . ?
P1 Co1 P3 85.615(8) . . ?
Cl1 Co1 P3 119.187(9) . . ?
P2 Co1 P3 114.688(9) . . ?
C2 P1 C1 101.27(4) . . ?
C2 P1 C8 106.03(4) . . ?
C1 P1 C8 101.39(4) . . ?
C2 P1 Co1 108.34(3) . . ?
C1 P1 Co1 131.65(3) . . ?
C8 P1 Co1 105.87(3) . . ?
C13 P2 C23 106.38(4) . . ?
C13 P2 C20 103.44(4) . . ?
C23 P2 C20 101.38(4) . . ?
C13 P2 Co1 106.22(3) . . ?
C23 P2 Co1 125.24(3) . . ?
C20 P2 Co1 112.15(3) . . ?
C7 P3 C14 103.55(4) . . ?
C7 P3 C17 102.18(4) . . ?
C14 P3 C17 102.14(4) . . ?
C7 P3 Co1 105.56(3) . . ?
C14 P3 Co1 114.17(3) . . ?
C17 P3 Co1 126.57(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 119.80(7) . . ?
C3 C2 P1 123.27(6) . . ?
C7 C2 P1 116.45(5) . . ?
C4 C3 C2 120.24(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.34(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.64(8) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.92(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.05(7) . . ?
C6 C7 P3 124.32(6) . . ?
C2 C7 P3 116.62(6) . . ?
C9 C8 C13 119.80(7) . . ?
C9 C8 P1 122.60(6) . . ?
C13 C8 P1 117.59(6) . . ?
C10 C9 C8 120.44(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.89(8) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.44(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.11(9) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.33(8) . . ?
C12 C13 P2 124.58(7) . . ?
C8 C13 P2 116.04(6) . . ?
C15 C14 C16 111.46(7) . . ?
C15 C14 P3 111.05(6) . . ?
C16 C14 P3 109.10(6) . . ?
C15 C14 H14 108.4 . . ?
C16 C14 H14 108.4 . . ?
P3 C14 H14 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.43(7) . . ?
C19 C17 P3 110.44(6) . . ?
C18 C17 P3 115.82(6) . . ?
C19 C17 H17 106.9 . . ?
C18 C17 H17 106.9 . . ?
P3 C17 H17 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.04(7) . . ?
C22 C20 P2 111.33(6) . . ?
C21 C20 P2 114.65(7) . . ?
C22 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
P2 C20 H20 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.53(9) . . ?
C25 C23 P2 110.90(6) . . ?
C24 C23 P2 108.95(7) . . ?
C25 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
P2 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 C2 C3 -17.28(8) . . . . ?
C8 P1 C2 C3 88.19(8) . . . . ?
Co1 P1 C2 C3 -158.54(6) . . . . ?
C1 P1 C2 C7 154.81(6) . . . . ?
C8 P1 C2 C7 -99.72(7) . . . . ?
Co1 P1 C2 C7 13.55(7) . . . . ?
C7 C2 C3 C4 -0.06(13) . . . . ?
P1 C2 C3 C4 171.79(7) . . . . ?
C2 C3 C4 C5 -0.42(14) . . . . ?
C3 C4 C5 C6 0.42(15) . . . . ?
C4 C5 C6 C7 0.05(15) . . . . ?
C5 C6 C7 C2 -0.52(13) . . . . ?
C5 C6 C7 P3 -179.16(7) . . . . ?
C3 C2 C7 C6 0.52(12) . . . . ?
P1 C2 C7 C6 -171.87(7) . . . . ?
C3 C2 C7 P3 179.26(6) . . . . ?
P1 C2 C7 P3 6.88(9) . . . . ?
C14 P3 C7 C6 35.06(8) . . . . ?
C17 P3 C7 C6 -70.80(8) . . . . ?
Co1 P3 C7 C6 155.35(7) . . . . ?
C14 P3 C7 C2 -143.61(6) . . . . ?
C17 P3 C7 C2 110.53(7) . . . . ?
Co1 P3 C7 C2 -23.32(7) . . . . ?
C2 P1 C8 C9 -43.82(7) . . . . ?
C1 P1 C8 C9 61.57(7) . . . . ?
Co1 P1 C8 C9 -158.78(6) . . . . ?
C2 P1 C8 C13 134.53(6) . . . . ?
C1 P1 C8 C13 -120.08(6) . . . . ?
Co1 P1 C8 C13 19.57(6) . . . . ?
C13 C8 C9 C10 0.29(12) . . . . ?
P1 C8 C9 C10 178.60(7) . . . . ?
C8 C9 C10 C11 -0.07(13) . . . . ?
C9 C10 C11 C12 0.01(14) . . . . ?
C10 C11 C12 C13 -0.16(14) . . . . ?
C11 C12 C13 C8 0.38(12) . . . . ?
C11 C12 C13 P2 -176.99(7) . . . . ?
C9 C8 C13 C12 -0.44(12) . . . . ?
P1 C8 C13 C12 -178.84(6) . . . . ?
C9 C8 C13 P2 177.15(6) . . . . ?
P1 C8 C13 P2 -1.25(8) . . . . ?
C23 P2 C13 C12 24.64(8) . . . . ?
C20 P2 C13 C12 -81.72(8) . . . . ?
Co1 P2 C13 C12 160.03(7) . . . . ?
C23 P2 C13 C8 -152.80(6) . . . . ?
C20 P2 C13 C8 100.84(6) . . . . ?
Co1 P2 C13 C8 -17.41(6) . . . . ?
C7 P3 C14 C15 62.80(7) . . . . ?
C17 P3 C14 C15 168.69(6) . . . . ?
Co1 P3 C14 C15 -51.44(7) . . . . ?
C7 P3 C14 C16 -173.96(6) . . . . ?
C17 P3 C14 C16 -68.07(7) . . . . ?
Co1 P3 C14 C16 71.79(6) . . . . ?
C7 P3 C17 C19 -57.02(7) . . . . ?
C14 P3 C17 C19 -163.97(6) . . . . ?
Co1 P3 C17 C19 63.10(7) . . . . ?
C7 P3 C17 C18 68.06(7) . . . . ?
C14 P3 C17 C18 -38.90(7) . . . . ?
Co1 P3 C17 C18 -171.82(5) . . . . ?
C13 P2 C20 C22 -69.23(7) . . . . ?
C23 P2 C20 C22 -179.34(6) . . . . ?
Co1 P2 C20 C22 44.81(7) . . . . ?
C13 P2 C20 C21 56.50(8) . . . . ?
C23 P2 C20 C21 -53.61(8) . . . . ?
Co1 P2 C20 C21 170.54(6) . . . . ?
C13 P2 C23 C25 69.92(8) . . . . ?
C20 P2 C23 C25 177.76(8) . . . . ?
Co1 P2 C23 C25 -54.42(9) . . . . ?
C13 P2 C23 C24 -168.21(7) . . . . ?
C20 P2 C23 C24 -60.38(8) . . . . ?
Co1 P2 C23 C24 67.45(8) . . . . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.068


####################################################################### 
# 
# 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_20180521CS_0m
_database_code_depnum_ccdc_archive 'CCDC 2010203'
loop_
_audit_author_name
_audit_author_address
'Ryan T. Vanderlinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 Co N2 P3, C32 H12 B F24'
_chemical_formula_sum            'C71 H63 B Co F24 N2 P3'
_chemical_formula_weight         1562.88

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.5472(15)
_cell_length_b                   41.432(4)
_cell_length_c                   13.4271(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.586(4)
_cell_angle_gamma                90
_cell_volume                     6973.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.58

_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.423
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.590400
_exptl_absorpt_correction_T_max  0.745200
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49802
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11882
_reflns_number_gt                9123
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0340P)²+9.0292P] 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         11882
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     1297
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13721(3) 0.37566(2) 0.79287(3) 0.01643(10) Uani 1 1 d . U . . .
B1 B 0.6345(3) 0.35128(8) 0.2763(2) 0.0180(7) Uani 1 1 d . U . . .
P1 P 0.11280(6) 0.33274(2) 0.69994(5) 0.01869(17) Uani 1 1 d . U . . .
P2 P 0.19928(6) 0.39770(2) 0.66610(5) 0.01483(16) Uani 1 1 d . U . . .
P3 P 0.23267(6) 0.41082(2) 0.88105(5) 0.02012(17) Uani 1 1 d . U . . .
F1 F 0.34716(15) 0.47658(4) 0.25500(15) 0.0418(5) Uani 1 1 d . U . . .
F2 F 0.42780(16) 0.46334(5) 0.39227(15) 0.0475(5) Uani 1 1 d . U . . .
F3 F 0.30686(15) 0.43271(5) 0.32861(17) 0.0479(6) Uani 1 1 d . U . . .
F4 F 0.60000(14) 0.47134(4) -0.00337(12) 0.0298(4) Uani 1 1 d . U . . .
F5 F 0.74830(14) 0.45029(5) 0.05123(14) 0.0448(5) Uani 1 1 d . U . . .
F6 F 0.64220(17) 0.42323(5) -0.04718(13) 0.0428(5) Uani 1 1 d . U . . .
F7 F 0.96884(16) 0.42890(4) 0.37739(14) 0.0383(5) Uani 1 1 d . U . . .
F8 F 0.98961(19) 0.42546(5) 0.22241(14) 0.0556(6) Uani 1 1 d . U . . .
F9 F 1.10532(15) 0.40467(5) 0.3273(2) 0.0627(7) Uani 1 1 d . U . . .
F10 F 1.08434(13) 0.28793(4) 0.28466(14) 0.0333(4) Uani 1 1 d . U . . .
F11 F 0.93130(14) 0.26477(4) 0.26781(14) 0.0350(5) Uani 1 1 d . U . . .
F12 F 0.99194(16) 0.27895(4) 0.41270(13) 0.0391(5) Uani 1 1 d . U . . .
F13 F 0.7215(2) 0.26752(6) -0.05411(16) 0.0657(7) Uani 1 1 d . U . . .
F14 F 0.61086(17) 0.29199(6) -0.14858(14) 0.0551(6) Uani 1 1 d . U . . .
F15 F 0.74012(19) 0.31775(6) -0.08003(16) 0.0651(7) Uani 1 1 d . U . . .
N1 N 0.09552(18) 0.45675(5) 0.63348(17) 0.0176(5) Uani 1 1 d . U . . .
C1 C 0.1171(2) 0.42607(6) 0.5858(2) 0.0166(6) Uani 1 1 d . U . . .
H1A H 0.154738 0.430255 0.523888 0.020 Uiso 1 1 calc R U . . .
H1B H 0.048362 0.415526 0.566794 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1568(2) 0.48419(7) 0.6052(2) 0.0168(6) Uani 1 1 d . U . . .
C3 C 0.2153(2) 0.50195(7) 0.6767(2) 0.0193(6) Uani 1 1 d . U . . .
H3 H 0.214202 0.496098 0.745095 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2751(2) 0.52821(7) 0.6479(2) 0.0238(7) Uani 1 1 d . U . . .
H4 H 0.314102 0.540490 0.696887 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2786(2) 0.53670(7) 0.5486(2) 0.0259(7) Uani 1 1 d . U . . .
H5 H 0.320684 0.554497 0.529273 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2201(3) 0.51903(7) 0.4772(2) 0.0285(7) Uani 1 1 d . U . . .
H6 H 0.222451 0.524641 0.408728 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1583(2) 0.49315(7) 0.5060(2) 0.0227(7) Uani 1 1 d . U . . .
H7 H 0.116658 0.481510 0.457268 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0073(2) 0.45983(7) 0.69323(19) 0.0164(6) Uani 1 1 d . U . . .
C9 C -0.0248(2) 0.49035(7) 0.7256(2) 0.0204(6) Uani 1 1 d . U . . .
H9 H 0.014887 0.508957 0.708974 0.025 Uiso 1 1 calc R U . . .
C10 C -0.1143(2) 0.49351(8) 0.7819(2) 0.0250(7) Uani 1 1 d . U . . .
H10 H -0.134709 0.514346 0.803667 0.030 Uiso 1 1 calc R U . . .
C11 C -0.1742(2) 0.46705(8) 0.8071(2) 0.0269(7) Uani 1 1 d . U . . .
H11 H -0.235962 0.469523 0.844760 0.032 Uiso 1 1 calc R U . . .
C12 C -0.1423(2) 0.43680(8) 0.7761(2) 0.0262(7) Uani 1 1 d . U . . .
H12 H -0.182698 0.418347 0.792959 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0524(2) 0.43301(7) 0.7208(2) 0.0212(6) Uani 1 1 d . U . . .
H13 H -0.031211 0.412001 0.701376 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2336(2) 0.36771(7) 0.5727(2) 0.0164(6) Uani 1 1 d . U . . .
C15 C 0.2927(2) 0.37291(7) 0.4889(2) 0.0251(7) Uani 1 1 d . U . . .
H15 H 0.323601 0.393495 0.478342 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3068(2) 0.34841(8) 0.4206(2) 0.0260(7) Uani 1 1 d . U . . .
H16 H 0.347666 0.352207 0.363893 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2618(2) 0.31848(7) 0.4348(2) 0.0217(7) Uani 1 1 d . U . . .
H17 H 0.272412 0.301630 0.388307 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2012(2) 0.31300(7) 0.5164(2) 0.0220(7) Uani 1 1 d . U . . .
H18 H 0.168763 0.292513 0.524808 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1871(2) 0.33732(7) 0.5869(2) 0.0169(6) Uani 1 1 d . U . . .
C20 C 0.3138(2) 0.42350(6) 0.6975(2) 0.0161(6) Uani 1 1 d . U . . .
C21 C 0.3789(2) 0.43850(7) 0.6297(2) 0.0216(7) Uani 1 1 d . U . . .
H21 H 0.364533 0.435769 0.560138 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4642(2) 0.45732(7) 0.6633(2) 0.0251(7) Uani 1 1 d . U . . .
H22 H 0.509039 0.467237 0.617085 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4837(2) 0.46163(7) 0.7648(2) 0.0265(7) Uani 1 1 d . U . . .
H23 H 0.543383 0.474034 0.788134 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4168(2) 0.44798(7) 0.8324(2) 0.0252(7) Uani 1 1 d . U . . .
H24 H 0.429748 0.451604 0.901748 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3306(2) 0.42895(7) 0.7993(2) 0.0188(6) Uani 1 1 d . U . . .
C26 C 0.1770(3) 0.29783(7) 0.7665(2) 0.0289(7) Uani 1 1 d . U . . .
H26 H 0.150774 0.297970 0.835718 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2981(3) 0.30375(8) 0.7760(3) 0.0403(9) Uani 1 1 d . U . . .
H27A H 0.329496 0.299564 0.711696 0.060 Uiso 1 1 calc R U . . .
H27B H 0.330251 0.289256 0.826590 0.060 Uiso 1 1 calc R U . . .
H27C H 0.311772 0.326204 0.795652 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1543(3) 0.26420(7) 0.7241(3) 0.0382(9) Uani 1 1 d . U . . .
H28A H 0.077043 0.261195 0.714225 0.057 Uiso 1 1 calc R U . . .
H28B H 0.183138 0.247884 0.770750 0.057 Uiso 1 1 calc R U . . .
H28C H 0.188031 0.261942 0.660037 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0194(2) 0.31819(7) 0.6529(2) 0.0249(7) Uani 1 1 d . U . . .
H29 H -0.008628 0.297935 0.614123 0.030 Uiso 1 1 calc R U . . .
C30 C -0.0730(3) 0.34286(8) 0.5834(2) 0.0321(8) Uani 1 1 d . U . . .
H30A H -0.025398 0.348186 0.529907 0.048 Uiso 1 1 calc R U . . .
H30B H -0.088632 0.362440 0.620977 0.048 Uiso 1 1 calc R U . . .
H30C H -0.139690 0.333838 0.554445 0.048 Uiso 1 1 calc R U . . .
C31 C -0.0906(3) 0.31023(9) 0.7396(2) 0.0357(8) Uani 1 1 d . U . . .
H31A H -0.158959 0.301645 0.713126 0.054 Uiso 1 1 calc R U . . .
H31B H -0.103141 0.329868 0.777980 0.054 Uiso 1 1 calc R U . . .
H31C H -0.055197 0.294081 0.782909 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3203(3) 0.39801(8) 0.9887(2) 0.0283(7) Uani 1 1 d . U . . .
H32 H 0.363602 0.417252 1.010259 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3986(3) 0.37220(8) 0.9562(3) 0.0387(9) Uani 1 1 d . U . . .
H33A H 0.359891 0.352099 0.941385 0.058 Uiso 1 1 calc R U . . .
H33B H 0.452618 0.368420 1.009918 0.058 Uiso 1 1 calc R U . . .
H33C H 0.433483 0.379544 0.896381 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2609(3) 0.38662(9) 1.0795(2) 0.0419(9) Uani 1 1 d . U . . .
H34A H 0.216745 0.367848 1.061114 0.063 Uiso 1 1 calc R U . . .
H34B H 0.215261 0.404080 1.102331 0.063 Uiso 1 1 calc R U . . .
H34C H 0.312616 0.380650 1.133240 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1561(2) 0.44659(7) 0.9251(2) 0.0260(7) Uani 1 1 d . U . . .
H35 H 0.130704 0.458295 0.863321 0.031 Uiso 1 1 calc R U . . .
C36 C 0.0547(3) 0.43647(9) 0.9770(2) 0.0345(8) Uani 1 1 d . U . . .
H36A H 0.010016 0.455483 0.987004 0.052 Uiso 1 1 calc R U . . .
H36B H 0.074523 0.426727 1.041740 0.052 Uiso 1 1 calc R U . . .
H36C H 0.014994 0.420726 0.935430 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2202(3) 0.47112(8) 0.9870(3) 0.0419(9) Uani 1 1 d . U . . .
H37A H 0.281313 0.478354 0.949893 0.063 Uiso 1 1 calc R U . . .
H37B H 0.245797 0.461137 1.049804 0.063 Uiso 1 1 calc R U . . .
H37C H 0.174903 0.489667 1.001258 0.063 Uiso 1 1 calc R U . . .
N2 N 0.0706(2) 0.35684(6) 0.90223(19) 0.0270(6) Uani 1 1 d . U . . .
C38 C 0.0333(3) 0.34490(8) 0.9656(2) 0.0330(8) Uani 1 1 d . U . . .
C39 C -0.0192(4) 0.32991(11) 1.0494(3) 0.0621(12) Uani 1 1 d . U . . .
H39A H -0.070691 0.313785 1.024044 0.093 Uiso 1 1 calc R U . . .
H39B H -0.056436 0.346517 1.086509 0.093 Uiso 1 1 calc R U . . .
H39C H 0.034506 0.319429 1.093735 0.093 Uiso 1 1 calc R U . . .
C40 C 0.5896(2) 0.38685(7) 0.2424(2) 0.0163(6) Uani 1 1 d . U . . .
C41 C 0.5098(2) 0.40434(7) 0.2886(2) 0.0171(6) Uani 1 1 d . U . . .
H41 H 0.481007 0.395986 0.347492 0.021 Uiso 1 1 calc R U . . .
C42 C 0.4714(2) 0.43383(7) 0.2502(2) 0.0184(6) Uani 1 1 d . U . . .
C43 C 0.5122(2) 0.44713(7) 0.1652(2) 0.0208(6) Uani 1 1 d . U . . .
H43 H 0.486471 0.467146 0.139313 0.025 Uiso 1 1 calc R U . . .
C44 C 0.5917(2) 0.43032(7) 0.1191(2) 0.0192(6) Uani 1 1 d . U . . .
C45 C 0.6280(2) 0.40089(7) 0.1562(2) 0.0191(6) Uani 1 1 d . U . . .
H45 H 0.681244 0.389759 0.121677 0.023 Uiso 1 1 calc R U . . .
C46 C 0.7661(2) 0.35142(7) 0.28409(19) 0.0167(6) Uani 1 1 d . U . . .
C47 C 0.8290(2) 0.37921(7) 0.2911(2) 0.0187(6) Uani 1 1 d . U . . .
H47 H 0.795185 0.399718 0.287480 0.022 Uiso 1 1 calc R U . . .
C48 C 0.9405(2) 0.37781(7) 0.3032(2) 0.0202(6) Uani 1 1 d . U . . .
C49 C 0.9934(2) 0.34850(7) 0.3108(2) 0.0205(6) Uani 1 1 d . U . . .
H49 H 1.068846 0.347563 0.319902 0.025 Uiso 1 1 calc R U . . .
C50 C 0.9321(2) 0.32034(7) 0.30468(19) 0.0179(6) Uani 1 1 d . U . . .
C51 C 0.8214(2) 0.32212(7) 0.29157(19) 0.0177(6) Uani 1 1 d . U . . .
H51 H 0.781809 0.302593 0.287516 0.021 Uiso 1 1 calc R U . . .
C53 C 0.6012(2) 0.33970(7) 0.3875(2) 0.0166(6) Uani 1 1 d . U . . .
C54 C 0.5703(2) 0.30797(7) 0.4086(2) 0.0194(6) Uani 1 1 d . U . . .
H54 H 0.560828 0.293102 0.355092 0.023 Uiso 1 1 calc R U . . .
C55 C 0.5531(2) 0.29748(7) 0.5047(2) 0.0228(7) Uani 1 1 d . U . . .
C56 C 0.5663(2) 0.31844(7) 0.5849(2) 0.0258(7) Uani 1 1 d . U . . .
H56 H 0.554114 0.311397 0.650759 0.031 Uiso 1 1 calc R U . . .
C57 C 0.5977(2) 0.34982(7) 0.5669(2) 0.0225(7) Uani 1 1 d . U . . .
C58 C 0.6151(2) 0.36003(7) 0.4706(2) 0.0200(6) Uani 1 1 d . U . . .
H58 H 0.637475 0.381653 0.460576 0.024 Uiso 1 1 calc R U . . .
C59 C 0.5889(2) 0.32721(6) 0.1874(2) 0.0158(6) Uani 1 1 d . U . . .
C60 C 0.4829(2) 0.31584(7) 0.1851(2) 0.0186(6) Uani 1 1 d . U . . .
H60 H 0.439517 0.320828 0.239195 0.022 Uiso 1 1 calc R U . . .
C61 C 0.4397(2) 0.29757(7) 0.1063(2) 0.0212(6) Uani 1 1 d . U . . .
C62 C 0.4988(2) 0.29082(7) 0.0242(2) 0.0218(7) Uani 1 1 d . U . . .
H62 H 0.468985 0.278655 -0.030152 0.026 Uiso 1 1 calc R U . . .
C63 C 0.6028(2) 0.30223(7) 0.0232(2) 0.0186(6) Uani 1 1 d . U . . .
C64 C 0.6466(2) 0.31962(7) 0.1038(2) 0.0180(6) Uani 1 1 d . U . . .
H64 H 0.718546 0.326612 0.101948 0.022 Uiso 1 1 calc R U . . .
C65 C 0.3885(2) 0.45137(7) 0.3051(2) 0.0260(7) Uani 1 1 d . U . . .
C66 C 0.6446(3) 0.44372(8) 0.0309(2) 0.0272(7) Uani 1 1 d . U . . .
C67 C 1.0012(2) 0.40892(8) 0.3071(2) 0.0271(7) Uani 1 1 d . U . . .
C68 C 0.9848(2) 0.28835(7) 0.3166(2) 0.0238(7) Uani 1 1 d . U . . .
C69 C 0.6148(3) 0.37194(8) 0.6540(2) 0.0295(7) Uani 1 1 d . U . . .
F16 F 0.63979(19) 0.40198(5) 0.62853(14) 0.0485(6) Uani 1 1 d D U . . .
F17 F 0.52742(17) 0.37447(5) 0.70785(15) 0.0507(6) Uani 1 1 d D U . . .
F18 F 0.69204(17) 0.36177(5) 0.71763(14) 0.0491(6) Uani 1 1 d D U . . .
C70 C 0.5201(3) 0.26347(8) 0.5232(2) 0.0341(8) Uani 1 1 d . U . . .
F18A F 0.517(2) 0.2443(4) 0.4419(11) 0.061(6) Uani 0.50(2) 1 d D U P A 1
F19A F 0.5802(11) 0.2476(4) 0.5922(15) 0.028(4) Uani 0.50(2) 1 d D U P A 1
F20A F 0.4175(12) 0.2613(6) 0.5575(13) 0.032(3) Uani 0.50(2) 1 d D U P A 1
F18B F 0.572(2) 0.2542(6) 0.6126(16) 0.031(4) Uani 0.36(2) 1 d . U P A 2
F19B F 0.424(2) 0.2606(9) 0.528(2) 0.054(6) Uani 0.36(2) 1 d . U P A 2
F20B F 0.5608(18) 0.2437(7) 0.4563(16) 0.039(4) Uani 0.36(2) 1 d . U P A 2
F18C F 0.452(3) 0.2519(7) 0.4300(16) 0.041(6) Uani 0.140(15) 1 d D U P A 3
F19C F 0.5783(17) 0.2412(5) 0.534(4) 0.056(8) Uani 0.140(15) 1 d D U P A 3
F20C F 0.434(4) 0.2606(17) 0.585(3) 0.055(9) Uani 0.140(15) 1 d D U P A 3
C71 C 0.6686(3) 0.29519(8) -0.0642(2) 0.0280(7) Uani 1 1 d . U . . .
C72 C 0.3275(3) 0.28528(8) 0.1088(2) 0.0308(7) Uani 1 1 d . U . . .
F21A F 0.2568(7) 0.3040(2) 0.076(2) 0.072(6) Uani 0.421(18) 1 d D U P B 1
F22A F 0.3149(13) 0.2564(4) 0.0573(11) 0.041(4) Uani 0.421(18) 1 d D U P B 1
F23A F 0.3024(12) 0.2753(5) 0.2030(6) 0.048(4) Uani 0.421(18) 1 d D U P B 1
F21B F 0.2733(12) 0.2972(7) 0.1814(9) 0.055(6) Uani 0.367(19) 1 d D U P B 2
F22B F 0.2669(12) 0.2959(5) 0.0248(9) 0.041(4) Uani 0.367(19) 1 d D U P B 2
F23B F 0.3219(13) 0.2545(3) 0.105(2) 0.062(7) Uani 0.367(19) 1 d D U P B 2
F21C F 0.261(2) 0.3094(5) 0.148(3) 0.047(6) Uani 0.213(16) 1 d D U P B 3
F22C F 0.3177(15) 0.2625(6) 0.175(3) 0.046(7) Uani 0.213(16) 1 d D U P B 3
F23C F 0.284(2) 0.2767(12) 0.0259(14) 0.068(9) Uani 0.213(16) 1 d D U P B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.890(3) . ?
Co1 P2 2.1113(8) . ?
Co1 P1 2.1862(8) . ?
Co1 P3 2.1980(8) . ?
B1 C40 1.635(4) . ?
B1 C59 1.639(4) . ?
B1 C53 1.641(4) . ?
B1 C46 1.650(4) . ?
P1 C19 1.826(3) . ?
P1 C29 1.849(3) . ?
P1 C26 1.864(3) . ?
P2 C20 1.825(3) . ?
P2 C14 1.830(3) . ?
P2 C1 1.873(3) . ?
P3 C25 1.844(3) . ?
P3 C32 1.854(3) . ?
P3 C35 1.876(3) . ?
F1 C65 1.335(3) . ?
F2 C65 1.344(4) . ?
F3 C65 1.332(3) . ?
F4 C66 1.346(3) . ?
F5 C66 1.345(4) . ?
F6 C66 1.348(4) . ?
F7 C67 1.332(4) . ?
F8 C67 1.330(4) . ?
F9 C67 1.334(4) . ?
F10 C68 1.339(3) . ?
F11 C68 1.339(3) . ?
F12 C68 1.347(3) . ?
F13 C71 1.329(4) . ?
F14 C71 1.324(4) . ?
F15 C71 1.320(4) . ?
N1 C8 1.402(3) . ?
N1 C2 1.433(3) . ?
N1 C1 1.454(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.383(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.399(4) . ?
C8 C9 1.403(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C19 1.405(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(4) . ?
C18 H18 0.9500 . ?
C20 C25 1.393(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C26 C28 1.528(4) . ?
C26 C27 1.539(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.520(4) . ?
C29 C31 1.535(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.529(5) . ?
C32 C34 1.532(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.521(4) . ?
C35 C36 1.536(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N2 C38 1.107(4) . ?
C38 C39 1.467(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.400(4) . ?
C40 C41 1.402(4) . ?
C41 C42 1.403(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(4) . ?
C42 C65 1.491(4) . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C44 C66 1.491(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(4) . ?
C46 C51 1.399(4) . ?
C47 C48 1.402(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(4) . ?
C48 C67 1.497(4) . ?
C49 C50 1.398(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(4) . ?
C50 C68 1.487(4) . ?
C51 H51 0.9500 . ?
C53 C54 1.403(4) . ?
C53 C58 1.403(4) . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(4) . ?
C55 C70 1.492(4) . ?
C56 C57 1.383(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(4) . ?
C57 C69 1.495(4) . ?
C58 H58 0.9500 . ?
C59 C64 1.398(4) . ?
C59 C60 1.410(4) . ?
C60 C61 1.391(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(4) . ?
C61 C72 1.499(4) . ?
C62 C63 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(4) . ?
C63 C71 1.494(4) . ?
C64 H64 0.9500 . ?
C69 F18 1.330(4) . ?
C69 F16 1.332(4) . ?
C69 F17 1.344(4) . ?
C70 F19C 1.18(2) . ?
C70 F19B 1.22(3) . ?
C70 F20B 1.33(2) . ?
C70 F19A 1.340(16) . ?
C70 F18A 1.348(14) . ?
C70 F20A 1.390(17) . ?
C70 F18B 1.39(2) . ?
C70 F20C 1.40(4) . ?
C70 F18C 1.56(2) . ?
C72 F21A 1.245(9) . ?
C72 F23C 1.266(15) . ?
C72 F23B 1.279(14) . ?
C72 F22C 1.302(17) . ?
C72 F21B 1.311(13) . ?
C72 F23A 1.380(11) . ?
C72 F22A 1.386(11) . ?
C72 F22B 1.402(11) . ?
C72 F21C 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 P2 175.42(9) . . ?
N2 Co1 P1 93.00(8) . . ?
P2 Co1 P1 86.50(3) . . ?
N2 Co1 P3 95.98(8) . . ?
P2 Co1 P3 86.31(3) . . ?
P1 Co1 P3 154.90(4) . . ?
C40 B1 C59 103.9(2) . . ?
C40 B1 C53 114.7(2) . . ?
C59 B1 C53 113.0(2) . . ?
C40 B1 C46 110.2(2) . . ?
C59 B1 C46 111.4(2) . . ?
C53 B1 C46 103.8(2) . . ?
C19 P1 C29 103.51(13) . . ?
C19 P1 C26 104.67(14) . . ?
C29 P1 C26 105.83(15) . . ?
C19 P1 Co1 109.03(9) . . ?
C29 P1 Co1 124.09(10) . . ?
C26 P1 Co1 108.12(10) . . ?
C20 P2 C14 110.38(13) . . ?
C20 P2 C1 99.95(12) . . ?
C14 P2 C1 99.94(12) . . ?
C20 P2 Co1 112.50(9) . . ?
C14 P2 Co1 111.43(9) . . ?
C1 P2 Co1 121.46(9) . . ?
C25 P3 C32 101.13(14) . . ?
C25 P3 C35 103.32(13) . . ?
C32 P3 C35 105.95(14) . . ?
C25 P3 Co1 108.12(9) . . ?
C32 P3 Co1 121.33(11) . . ?
C35 P3 Co1 114.75(10) . . ?
C8 N1 C2 121.7(2) . . ?
C8 N1 C1 119.9(2) . . ?
C2 N1 C1 117.7(2) . . ?
N1 C1 P2 113.83(18) . . ?
N1 C1 H1A 108.8 . . ?
P2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
P2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 N1 119.9(3) . . ?
C3 C2 N1 120.6(2) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C13 C8 N1 121.7(3) . . ?
C13 C8 C9 118.0(3) . . ?
N1 C8 C9 120.3(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 P2 126.8(2) . . ?
C19 C14 P2 113.8(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 119.2(3) . . ?
C18 C19 P1 124.9(2) . . ?
C14 C19 P1 115.9(2) . . ?
C25 C20 C21 120.1(3) . . ?
C25 C20 P2 113.8(2) . . ?
C21 C20 P2 126.0(2) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.0(3) . . ?
C20 C25 P3 116.3(2) . . ?
C24 C25 P3 124.7(2) . . ?
C28 C26 C27 110.1(3) . . ?
C28 C26 P1 117.3(2) . . ?
C27 C26 P1 108.7(2) . . ?
C28 C26 H26 106.7 . . ?
C27 C26 H26 106.7 . . ?
P1 C26 H26 106.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 110.7(3) . . ?
C30 C29 P1 110.9(2) . . ?
C31 C29 P1 110.8(2) . . ?
C30 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
P1 C29 H29 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.7(3) . . ?
C33 C32 P3 110.1(2) . . ?
C34 C32 P3 114.6(2) . . ?
C33 C32 H32 107.0 . . ?
C34 C32 H32 107.0 . . ?
P3 C32 H32 107.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 111.3(3) . . ?
C37 C35 P3 115.7(2) . . ?
C36 C35 P3 111.9(2) . . ?
C37 C35 H35 105.7 . . ?
C36 C35 H35 105.7 . . ?
P3 C35 H35 105.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 N2 Co1 177.7(3) . . ?
N2 C38 C39 178.0(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 115.4(3) . . ?
C45 C40 B1 118.5(2) . . ?
C41 C40 B1 125.9(2) . . ?
C40 C41 C42 121.9(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 C65 120.4(3) . . ?
C41 C42 C65 118.6(2) . . ?
C44 C43 C42 117.9(3) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 C66 121.5(3) . . ?
C45 C44 C66 117.6(3) . . ?
C44 C45 C40 122.9(3) . . ?
C44 C45 H45 118.6 . . ?
C40 C45 H45 118.6 . . ?
C47 C46 C51 115.7(3) . . ?
C47 C46 B1 124.6(3) . . ?
C51 C46 B1 119.5(2) . . ?
C46 C47 C48 122.1(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 C67 120.7(3) . . ?
C47 C48 C67 118.1(3) . . ?
C48 C49 C50 117.8(3) . . ?
C48 C49 H49 121.1 . . ?
C50 C49 H49 121.1 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 C68 119.8(3) . . ?
C49 C50 C68 119.8(3) . . ?
C50 C51 C46 122.9(3) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
C54 C53 C58 115.3(3) . . ?
C54 C53 B1 122.8(2) . . ?
C58 C53 B1 121.4(2) . . ?
C55 C54 C53 122.5(3) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 C70 119.1(3) . . ?
C54 C55 C70 120.4(3) . . ?
C57 C56 C55 118.5(3) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C58 120.6(3) . . ?
C56 C57 C69 118.1(3) . . ?
C58 C57 C69 121.3(3) . . ?
C57 C58 C53 122.6(3) . . ?
C57 C58 H58 118.7 . . ?
C53 C58 H58 118.7 . . ?
C64 C59 C60 115.4(3) . . ?
C64 C59 B1 123.0(2) . . ?
C60 C59 B1 121.2(2) . . ?
C61 C60 C59 122.2(3) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 C72 119.1(3) . . ?
C60 C61 C72 120.1(3) . . ?
C61 C62 C63 118.4(3) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 C71 119.6(3) . . ?
C64 C63 C71 119.9(3) . . ?
C63 C64 C59 122.7(3) . . ?
C63 C64 H64 118.7 . . ?
C59 C64 H64 118.7 . . ?
F3 C65 F1 106.8(2) . . ?
F3 C65 F2 105.3(3) . . ?
F1 C65 F2 105.6(2) . . ?
F3 C65 C42 113.3(2) . . ?
F1 C65 C42 113.3(2) . . ?
F2 C65 C42 111.9(2) . . ?
F5 C66 F4 106.3(2) . . ?
F5 C66 F6 105.9(3) . . ?
F4 C66 F6 106.0(2) . . ?
F5 C66 C44 112.0(2) . . ?
F4 C66 C44 113.2(3) . . ?
F6 C66 C44 112.8(3) . . ?
F8 C67 F7 105.1(3) . . ?
F8 C67 F9 108.0(3) . . ?
F7 C67 F9 105.4(3) . . ?
F8 C67 C48 112.2(3) . . ?
F7 C67 C48 112.9(2) . . ?
F9 C67 C48 112.7(3) . . ?
F10 C68 F11 106.7(2) . . ?
F10 C68 F12 106.3(2) . . ?
F11 C68 F12 105.5(2) . . ?
F10 C68 C50 113.2(2) . . ?
F11 C68 C50 112.8(2) . . ?
F12 C68 C50 111.8(2) . . ?
F18 C69 F16 106.7(3) . . ?
F18 C69 F17 105.5(2) . . ?
F16 C69 F17 105.8(3) . . ?
F18 C69 C57 112.5(3) . . ?
F16 C69 C57 113.5(2) . . ?
F17 C69 C57 112.1(3) . . ?
F19B C70 F20B 112.9(17) . . ?
F19A C70 F18A 105.6(9) . . ?
F19A C70 F20A 103.8(9) . . ?
F18A C70 F20A 103.5(12) . . ?
F19B C70 F18B 110.4(16) . . ?
F20B C70 F18B 103.4(12) . . ?
F19C C70 F20C 111(3) . . ?
F19C C70 C55 125.6(12) . . ?
F19B C70 C55 112.5(18) . . ?
F20B C70 C55 110.6(12) . . ?
F19A C70 C55 115.2(8) . . ?
F18A C70 C55 114.9(8) . . ?
F20A C70 C55 112.6(10) . . ?
F18B C70 C55 106.5(11) . . ?
F20C C70 C55 114(3) . . ?
F19C C70 F18C 99.9(14) . . ?
F20C C70 F18C 92.2(18) . . ?
C55 C70 F18C 107.6(10) . . ?
F15 C71 F14 106.4(3) . . ?
F15 C71 F13 106.7(3) . . ?
F14 C71 F13 104.6(3) . . ?
F15 C71 C63 113.1(3) . . ?
F14 C71 C63 113.1(3) . . ?
F13 C71 C63 112.3(3) . . ?
F23C C72 F22C 110.2(13) . . ?
F23B C72 F21B 112.0(9) . . ?
F21A C72 F23A 108.8(8) . . ?
F21A C72 F22A 107.4(8) . . ?
F23A C72 F22A 100.0(6) . . ?
F23B C72 F22B 105.0(8) . . ?
F21B C72 F22B 101.5(8) . . ?
F23C C72 F21C 106.7(15) . . ?
F22C C72 F21C 100.7(10) . . ?
F21A C72 C61 115.8(5) . . ?
F23C C72 C61 116.2(8) . . ?
F23B C72 C61 112.8(8) . . ?
F22C C72 C61 112.3(10) . . ?
F21B C72 C61 114.0(6) . . ?
F23A C72 C61 112.0(6) . . ?
F22A C72 C61 111.5(7) . . ?
F22B C72 C61 110.5(7) . . ?
F21C C72 C61 109.5(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
C8 N1 C1 P2 -86.7(3) . . . . ?
C2 N1 C1 P2 102.5(2) . . . . ?
C20 P2 C1 N1 -54.5(2) . . . . ?
C14 P2 C1 N1 -167.46(19) . . . . ?
Co1 P2 C1 N1 69.7(2) . . . . ?
C8 N1 C2 C7 -114.8(3) . . . . ?
C1 N1 C2 C7 55.8(3) . . . . ?
C8 N1 C2 C3 65.4(4) . . . . ?
C1 N1 C2 C3 -124.0(3) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
N1 C2 C3 C4 179.2(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C3 C2 C7 C6 2.0(4) . . . . ?
N1 C2 C7 C6 -177.8(3) . . . . ?
C5 C6 C7 C2 -1.9(5) . . . . ?
C2 N1 C8 C13 180.0(3) . . . . ?
C1 N1 C8 C13 9.6(4) . . . . ?
C2 N1 C8 C9 1.2(4) . . . . ?
C1 N1 C8 C9 -169.2(2) . . . . ?
C13 C8 C9 C10 -1.0(4) . . . . ?
N1 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C8 -1.2(4) . . . . ?
N1 C8 C13 C12 -177.0(3) . . . . ?
C9 C8 C13 C12 1.8(4) . . . . ?
C20 P2 C14 C15 -42.3(3) . . . . ?
C1 P2 C14 C15 62.3(3) . . . . ?
Co1 P2 C14 C15 -168.1(2) . . . . ?
C20 P2 C14 C19 142.6(2) . . . . ?
C1 P2 C14 C19 -112.8(2) . . . . ?
Co1 P2 C14 C19 16.8(2) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
P2 C14 C15 C16 -175.7(2) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C17 C18 C19 C14 1.3(4) . . . . ?
C17 C18 C19 P1 -177.9(2) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
P2 C14 C19 C18 175.5(2) . . . . ?
C15 C14 C19 P1 179.2(2) . . . . ?
P2 C14 C19 P1 -5.3(3) . . . . ?
C29 P1 C19 C18 -54.7(3) . . . . ?
C26 P1 C19 C18 56.0(3) . . . . ?
Co1 P1 C19 C18 171.4(2) . . . . ?
C29 P1 C19 C14 126.1(2) . . . . ?
C26 P1 C19 C14 -123.2(2) . . . . ?
Co1 P1 C19 C14 -7.7(2) . . . . ?
C14 P2 C20 C25 -135.6(2) . . . . ?
C1 P2 C20 C25 119.8(2) . . . . ?
Co1 P2 C20 C25 -10.4(2) . . . . ?
C14 P2 C20 C21 47.6(3) . . . . ?
C1 P2 C20 C21 -57.0(3) . . . . ?
Co1 P2 C20 C21 172.7(2) . . . . ?
C25 C20 C21 C22 3.8(4) . . . . ?
P2 C20 C21 C22 -179.5(2) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C21 C20 C25 C24 -3.8(4) . . . . ?
P2 C20 C25 C24 179.1(2) . . . . ?
C21 C20 C25 P3 174.7(2) . . . . ?
P2 C20 C25 P3 -2.4(3) . . . . ?
C23 C24 C25 C20 1.0(4) . . . . ?
C23 C24 C25 P3 -177.4(2) . . . . ?
C32 P3 C25 C20 141.8(2) . . . . ?
C35 P3 C25 C20 -108.6(2) . . . . ?
Co1 P3 C25 C20 13.4(2) . . . . ?
C32 P3 C25 C24 -39.8(3) . . . . ?
C35 P3 C25 C24 69.8(3) . . . . ?
Co1 P3 C25 C24 -168.2(2) . . . . ?
C19 P1 C26 C28 -74.0(3) . . . . ?
C29 P1 C26 C28 35.0(3) . . . . ?
Co1 P1 C26 C28 169.9(2) . . . . ?
C19 P1 C26 C27 51.7(2) . . . . ?
C29 P1 C26 C27 160.7(2) . . . . ?
Co1 P1 C26 C27 -64.4(2) . . . . ?
C19 P1 C29 C30 -61.4(2) . . . . ?
C26 P1 C29 C30 -171.2(2) . . . . ?
Co1 P1 C29 C30 63.2(2) . . . . ?
C19 P1 C29 C31 175.3(2) . . . . ?
C26 P1 C29 C31 65.5(3) . . . . ?
Co1 P1 C29 C31 -60.1(3) . . . . ?
C25 P3 C32 C33 -63.9(2) . . . . ?
C35 P3 C32 C33 -171.4(2) . . . . ?
Co1 P3 C32 C33 55.5(3) . . . . ?
C25 P3 C32 C34 170.5(2) . . . . ?
C35 P3 C32 C34 63.0(3) . . . . ?
Co1 P3 C32 C34 -70.1(3) . . . . ?
C25 P3 C35 C37 -63.1(3) . . . . ?
C32 P3 C35 C37 42.8(3) . . . . ?
Co1 P3 C35 C37 179.5(2) . . . . ?
C25 P3 C35 C36 168.0(2) . . . . ?
C32 P3 C35 C36 -86.1(2) . . . . ?
Co1 P3 C35 C36 50.6(2) . . . . ?
C59 B1 C40 C45 -66.3(3) . . . . ?
C53 B1 C40 C45 169.9(2) . . . . ?
C46 B1 C40 C45 53.1(3) . . . . ?
C59 B1 C40 C41 109.5(3) . . . . ?
C53 B1 C40 C41 -14.4(4) . . . . ?
C46 B1 C40 C41 -131.1(3) . . . . ?
C45 C40 C41 C42 0.2(4) . . . . ?
B1 C40 C41 C42 -175.7(3) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C40 C41 C42 C65 -178.5(3) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C65 C42 C43 C44 177.8(3) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C42 C43 C44 C66 -176.3(3) . . . . ?
C43 C44 C45 C40 -1.7(4) . . . . ?
C66 C44 C45 C40 175.7(3) . . . . ?
C41 C40 C45 C44 1.1(4) . . . . ?
B1 C40 C45 C44 177.3(3) . . . . ?
C40 B1 C46 C47 18.0(4) . . . . ?
C59 B1 C46 C47 132.9(3) . . . . ?
C53 B1 C46 C47 -105.3(3) . . . . ?
C40 B1 C46 C51 -166.8(2) . . . . ?
C59 B1 C46 C51 -52.0(3) . . . . ?
C53 B1 C46 C51 69.9(3) . . . . ?
C51 C46 C47 C48 1.0(4) . . . . ?
B1 C46 C47 C48 176.3(2) . . . . ?
C46 C47 C48 C49 -1.3(4) . . . . ?
C46 C47 C48 C67 178.3(3) . . . . ?
C47 C48 C49 C50 0.8(4) . . . . ?
C67 C48 C49 C50 -178.8(3) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C48 C49 C50 C68 -177.5(3) . . . . ?
C49 C50 C51 C46 -0.1(4) . . . . ?
C68 C50 C51 C46 177.2(2) . . . . ?
C47 C46 C51 C50 -0.3(4) . . . . ?
B1 C46 C51 C50 -175.9(2) . . . . ?
C40 B1 C53 C54 139.4(3) . . . . ?
C59 B1 C53 C54 20.5(4) . . . . ?
C46 B1 C53 C54 -100.3(3) . . . . ?
C40 B1 C53 C58 -49.1(4) . . . . ?
C59 B1 C53 C58 -167.9(2) . . . . ?
C46 B1 C53 C58 71.3(3) . . . . ?
C58 C53 C54 C55 1.0(4) . . . . ?
B1 C53 C54 C55 173.0(3) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C53 C54 C55 C70 179.9(3) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
C70 C55 C56 C57 179.5(3) . . . . ?
C55 C56 C57 C58 0.2(4) . . . . ?
C55 C56 C57 C69 -178.2(3) . . . . ?
C56 C57 C58 C53 0.8(4) . . . . ?
C69 C57 C58 C53 179.1(3) . . . . ?
C54 C53 C58 C57 -1.3(4) . . . . ?
B1 C53 C58 C57 -173.5(3) . . . . ?
C40 B1 C59 C64 92.3(3) . . . . ?
C53 B1 C59 C64 -142.7(3) . . . . ?
C46 B1 C59 C64 -26.4(4) . . . . ?
C40 B1 C59 C60 -80.1(3) . . . . ?
C53 B1 C59 C60 44.8(3) . . . . ?
C46 B1 C59 C60 161.2(2) . . . . ?
C64 C59 C60 C61 1.7(4) . . . . ?
B1 C59 C60 C61 174.7(3) . . . . ?
C59 C60 C61 C62 -2.5(4) . . . . ?
C59 C60 C61 C72 178.3(3) . . . . ?
C60 C61 C62 C63 1.1(4) . . . . ?
C72 C61 C62 C63 -179.7(3) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C61 C62 C63 C71 179.8(3) . . . . ?
C62 C63 C64 C59 -1.8(4) . . . . ?
C71 C63 C64 C59 179.5(3) . . . . ?
C60 C59 C64 C63 0.4(4) . . . . ?
B1 C59 C64 C63 -172.4(3) . . . . ?
C43 C42 C65 F3 133.2(3) . . . . ?
C41 C42 C65 F3 -49.2(4) . . . . ?
C43 C42 C65 F1 11.3(4) . . . . ?
C41 C42 C65 F1 -171.1(2) . . . . ?
C43 C42 C65 F2 -108.0(3) . . . . ?
C41 C42 C65 F2 69.6(3) . . . . ?
C43 C44 C66 F5 113.9(3) . . . . ?
C45 C44 C66 F5 -63.4(4) . . . . ?
C43 C44 C66 F4 -6.3(4) . . . . ?
C45 C44 C66 F4 176.3(2) . . . . ?
C43 C44 C66 F6 -126.7(3) . . . . ?
C45 C44 C66 F6 55.9(4) . . . . ?
C49 C48 C67 F8 116.5(3) . . . . ?
C47 C48 C67 F8 -63.1(4) . . . . ?
C49 C48 C67 F7 -125.0(3) . . . . ?
C47 C48 C67 F7 55.4(4) . . . . ?
C49 C48 C67 F9 -5.8(4) . . . . ?
C47 C48 C67 F9 174.6(3) . . . . ?
C51 C50 C68 F10 151.8(2) . . . . ?
C49 C50 C68 F10 -30.8(4) . . . . ?
C51 C50 C68 F11 30.5(4) . . . . ?
C49 C50 C68 F11 -152.1(3) . . . . ?
C51 C50 C68 F12 -88.3(3) . . . . ?
C49 C50 C68 F12 89.1(3) . . . . ?
C56 C57 C69 F18 61.7(4) . . . . ?
C58 C57 C69 F18 -116.7(3) . . . . ?
C56 C57 C69 F16 -176.9(3) . . . . ?
C58 C57 C69 F16 4.7(4) . . . . ?
C56 C57 C69 F17 -57.1(4) . . . . ?
C58 C57 C69 F17 124.5(3) . . . . ?
C56 C55 C70 F19C -95(3) . . . . ?
C54 C55 C70 F19C 85(3) . . . . ?
C56 C55 C70 F19B 83.9(16) . . . . ?
C54 C55 C70 F19B -96.1(16) . . . . ?
C56 C55 C70 F20B -148.8(11) . . . . ?
C54 C55 C70 F20B 31.2(12) . . . . ?
C56 C55 C70 F19A -52.5(9) . . . . ?
C54 C55 C70 F19A 127.5(9) . . . . ?
C56 C55 C70 F18A -175.5(14) . . . . ?
C54 C55 C70 F18A 4.5(15) . . . . ?
C56 C55 C70 F20A 66.4(9) . . . . ?
C54 C55 C70 F20A -113.7(8) . . . . ?
C56 C55 C70 F18B -37.1(11) . . . . ?
C54 C55 C70 F18B 142.9(11) . . . . ?
C56 C55 C70 F20C 48(2) . . . . ?
C54 C55 C70 F20C -132(2) . . . . ?
C56 C55 C70 F18C 148.5(15) . . . . ?
C54 C55 C70 F18C -31.5(15) . . . . ?
C62 C63 C71 F15 150.4(3) . . . . ?
C64 C63 C71 F15 -30.8(4) . . . . ?
C62 C63 C71 F14 29.3(4) . . . . ?
C64 C63 C71 F14 -151.9(3) . . . . ?
C62 C63 C71 F13 -88.8(3) . . . . ?
C64 C63 C71 F13 90.0(3) . . . . ?
C62 C61 C72 F21A -92.3(16) . . . . ?
C60 C61 C72 F21A 86.9(16) . . . . ?
C62 C61 C72 F23C -18(3) . . . . ?
C60 C61 C72 F23C 162(3) . . . . ?
C62 C61 C72 F23B 61.1(16) . . . . ?
C60 C61 C72 F23B -119.6(16) . . . . ?
C62 C61 C72 F22C 110.3(19) . . . . ?
C60 C61 C72 F22C -70.5(19) . . . . ?
C62 C61 C72 F21B -169.6(15) . . . . ?
C60 C61 C72 F21B 9.6(15) . . . . ?
C62 C61 C72 F23A 142.1(10) . . . . ?
C60 C61 C72 F23A -38.7(10) . . . . ?
C62 C61 C72 F22A 30.9(10) . . . . ?
C60 C61 C72 F22A -149.9(9) . . . . ?
C62 C61 C72 F22B -56.1(11) . . . . ?
C60 C61 C72 F22B 123.1(10) . . . . ?
C62 C61 C72 F21C -138.7(17) . . . . ?
C60 C61 C72 F21C 40.5(17) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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_20190513CS_0m
_database_code_depnum_ccdc_archive 'CCDC 2010205'
loop_
_audit_author_name
_audit_author_address
'Ryan T. Vanderlinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H98 Co2 N4 P6'
_chemical_formula_sum            'C74 H98 Co2 N4 P6'
_chemical_formula_weight         1347.24

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                   11.285(2)
_cell_length_b                   15.184(3)
_cell_length_c                   21.077(4)
_cell_angle_alpha                89.329(6)
_cell_angle_beta                 89.127(6)
_cell_angle_gamma                75.629(5)
_cell_volume                     3497.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.15

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94669
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17322
_reflns_number_gt                11735
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0334P)²+0.9165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17322
_refine_ls_number_parameters     798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Co1 Co 0.79127(3) 0.40488(2) 0.21359(2) 0.01165(7) Uani 1 1 d . . . . .
H1 H 0.914(2) 0.3452(16) 0.2047(11) 0.030(7) Uiso 1 1 d . . . . .
Co2 Co 0.61937(3) 0.14767(2) 0.19165(2) 0.01125(7) Uani 1 1 d . . . . .
H2 H 0.562(2) 0.1847(18) 0.1329(13) 0.042(8) Uiso 1 1 d . . . . .
P1 P 0.87422(5) 0.42668(4) 0.29990(3) 0.01258(12) Uani 1 1 d . . . . .
P2 P 0.66013(5) 0.52919(4) 0.22811(3) 0.01250(12) Uani 1 1 d . . . . .
P3 P 0.79973(5) 0.44342(4) 0.11647(3) 0.01396(12) Uani 1 1 d . . . . .
P4 P 0.67024(5) 0.04612(4) 0.26280(3) 0.01149(12) Uani 1 1 d . . . . .
P5 P 0.75980(5) 0.06850(4) 0.13235(3) 0.01224(12) Uani 1 1 d . . . . .
P6 P 0.43450(5) 0.15686(4) 0.21725(3) 0.01375(12) Uani 1 1 d . . . . .
N1 N 0.40655(17) 0.59577(12) 0.27378(9) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.71472(16) 0.30895(13) 0.21644(8) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.67495(17) 0.25020(12) 0.21181(8) 0.0127(4) Uani 1 1 d . . . . .
N4 N 0.75591(18) 0.03456(12) 0.39518(9) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.6922(2) 0.58582(14) 0.30010(10) 0.0137(5) Uani 1 1 d . . . . .
C2 C 0.7847(2) 0.53200(14) 0.33741(10) 0.0139(5) Uani 1 1 d . . . . .
C3 C 0.8073(2) 0.56287(15) 0.39721(11) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.867489 0.525647 0.423533 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7422(2) 0.64761(16) 0.41833(12) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.757204 0.667901 0.459202 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6555(2) 0.70243(15) 0.37994(11) 0.0207(5) Uani 1 1 d . . . . .
H5 H 0.613762 0.761476 0.393720 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6292(2) 0.67174(15) 0.32142(11) 0.0175(5) Uani 1 1 d . . . . .
H6 H 0.568146 0.709245 0.295700 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6576(2) 0.60706(15) 0.16010(10) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.7271(2) 0.56569(15) 0.10748(11) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.7321(2) 0.61849(16) 0.05336(11) 0.0228(6) Uani 1 1 d . . . . .
H9 H 0.780492 0.592114 0.017931 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6673(2) 0.70894(17) 0.05048(12) 0.0279(6) Uani 1 1 d . . . . .
H10 H 0.671811 0.744012 0.013302 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5963(2) 0.74810(16) 0.10169(12) 0.0261(6) Uani 1 1 d . . . . .
H11 H 0.551205 0.809819 0.099431 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5909(2) 0.69756(15) 0.15612(11) 0.0199(5) Uani 1 1 d . . . . .
H12 H 0.541448 0.724592 0.191051 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8884(2) 0.34136(15) 0.36505(10) 0.0162(5) Uani 1 1 d . . . . .
H13 H 0.927584 0.362910 0.402095 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7629(2) 0.33061(16) 0.38564(11) 0.0219(5) Uani 1 1 d . . . . .
H14A H 0.714811 0.387931 0.403494 0.033 Uiso 1 1 calc R U . . .
H14B H 0.772303 0.282335 0.417818 0.033 Uiso 1 1 calc R U . . .
H14C H 0.720604 0.314632 0.348850 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9701(2) 0.25019(15) 0.34311(12) 0.0230(5) Uani 1 1 d . . . . .
H15A H 0.933470 0.228844 0.306297 0.035 Uiso 1 1 calc R U . . .
H15B H 0.977840 0.205428 0.377652 0.035 Uiso 1 1 calc R U . . .
H15C H 1.051277 0.257985 0.331359 0.035 Uiso 1 1 calc R U . . .
C16 C 1.0302(2) 0.44846(15) 0.29624(11) 0.0193(5) Uani 1 1 d . . . . .
H16 H 1.078819 0.403952 0.265246 0.023 Uiso 1 1 calc R U . . .
C17 C 1.0229(2) 0.54329(16) 0.26797(12) 0.0246(6) Uani 1 1 d . . . . .
H17A H 1.104831 0.547415 0.254346 0.037 Uiso 1 1 calc R U . . .
H17B H 0.990912 0.589506 0.300129 0.037 Uiso 1 1 calc R U . . .
H17C H 0.968496 0.553462 0.231390 0.037 Uiso 1 1 calc R U . . .
C18 C 1.1038(2) 0.43601(18) 0.35715(12) 0.0281(6) Uani 1 1 d . . . . .
H18A H 1.116631 0.373104 0.372265 0.042 Uiso 1 1 calc R U . . .
H18B H 1.058919 0.477439 0.389575 0.042 Uiso 1 1 calc R U . . .
H18C H 1.183156 0.449490 0.348791 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7096(2) 0.39057(16) 0.06047(10) 0.0182(5) Uani 1 1 d . . . . .
H19 H 0.739216 0.323306 0.066577 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5744(2) 0.41511(17) 0.07962(11) 0.0222(5) Uani 1 1 d . . . . .
H20A H 0.566136 0.400936 0.124706 0.033 Uiso 1 1 calc R U . . .
H20B H 0.530678 0.379950 0.054223 0.033 Uiso 1 1 calc R U . . .
H20C H 0.539610 0.480180 0.072225 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7219(2) 0.40859(19) -0.01088(11) 0.0285(6) Uani 1 1 d . . . . .
H21A H 0.808182 0.389541 -0.023769 0.043 Uiso 1 1 calc R U . . .
H21B H 0.690408 0.473647 -0.019737 0.043 Uiso 1 1 calc R U . . .
H21C H 0.674790 0.374070 -0.034655 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9474(2) 0.42780(16) 0.07226(11) 0.0189(5) Uani 1 1 d . . . . .
H22 H 0.930168 0.456412 0.029319 0.023 Uiso 1 1 calc R U . . .
C23 C 1.0320(2) 0.47511(18) 0.10663(12) 0.0261(6) Uani 1 1 d . . . . .
H23A H 1.048535 0.448704 0.149208 0.039 Uiso 1 1 calc R U . . .
H23B H 0.992673 0.540146 0.110044 0.039 Uiso 1 1 calc R U . . .
H23C H 1.109062 0.466866 0.082730 0.039 Uiso 1 1 calc R U . . .
C24 C 1.0071(2) 0.32670(17) 0.06367(12) 0.0265(6) Uani 1 1 d . . . . .
H24A H 1.022990 0.297238 0.105367 0.040 Uiso 1 1 calc R U . . .
H24B H 1.084454 0.319404 0.040128 0.040 Uiso 1 1 calc R U . . .
H24C H 0.952212 0.298595 0.040003 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4929(2) 0.52908(15) 0.23529(11) 0.0161(5) Uani 1 1 d . . . . .
H25A H 0.460326 0.534324 0.191690 0.019 Uiso 1 1 calc R U . . .
H25B H 0.489681 0.468233 0.251472 0.019 Uiso 1 1 calc R U . . .
C26 C 0.3823(2) 0.57133(15) 0.33647(11) 0.0159(5) Uani 1 1 d . . . . .
C27 C 0.2722(2) 0.61159(16) 0.36744(12) 0.0213(5) Uani 1 1 d . . . . .
H27 H 0.212647 0.657674 0.346575 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2495(3) 0.58461(17) 0.42828(12) 0.0276(6) Uani 1 1 d . . . . .
H28 H 0.175083 0.613445 0.449182 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3329(3) 0.51671(18) 0.45916(12) 0.0292(6) Uani 1 1 d . . . . .
H29 H 0.315952 0.498320 0.500854 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4410(3) 0.47587(17) 0.42902(12) 0.0259(6) Uani 1 1 d . . . . .
H30 H 0.498751 0.428535 0.449819 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4662(2) 0.50326(15) 0.36848(11) 0.0205(5) Uani 1 1 d . . . . .
H31 H 0.541943 0.475156 0.348489 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3337(2) 0.67541(15) 0.24483(11) 0.0152(5) Uani 1 1 d . . . . .
C33 C 0.2812(2) 0.67275(17) 0.18585(11) 0.0223(5) Uani 1 1 d . . . . .
H33 H 0.292185 0.616478 0.164508 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2130(2) 0.75172(19) 0.15823(13) 0.0329(7) Uani 1 1 d . . . . .
H34 H 0.178237 0.749369 0.117715 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1949(3) 0.83391(18) 0.18871(14) 0.0343(7) Uani 1 1 d . . . . .
H35 H 0.147641 0.887868 0.169461 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2460(2) 0.83716(17) 0.24740(13) 0.0267(6) Uani 1 1 d . . . . .
H36 H 0.233204 0.893606 0.268698 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3155(2) 0.75934(15) 0.27544(12) 0.0194(5) Uani 1 1 d . . . . .
H37 H 0.351252 0.762522 0.315607 0.023 Uiso 1 1 calc R U . . .
C38 C 0.7564(2) -0.06049(15) 0.22567(10) 0.0134(5) Uani 1 1 d . . . . .
C39 C 0.8018(2) -0.04844(15) 0.16417(11) 0.0149(5) Uani 1 1 d . . . . .
C40 C 0.8669(2) -0.12535(16) 0.13147(12) 0.0224(5) Uani 1 1 d . . . . .
H40 H 0.900301 -0.118361 0.090612 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8835(2) -0.21143(16) 0.15770(13) 0.0262(6) Uani 1 1 d . . . . .
H41 H 0.926977 -0.262985 0.134545 0.031 Uiso 1 1 calc R U . . .
C42 C 0.8372(2) -0.22265(16) 0.21739(12) 0.0250(6) Uani 1 1 d . . . . .
H42 H 0.848038 -0.281954 0.234998 0.030 Uiso 1 1 calc R U . . .
C43 C 0.7748(2) -0.14762(15) 0.25174(11) 0.0192(5) Uani 1 1 d . . . . .
H43 H 0.744611 -0.155597 0.293165 0.023 Uiso 1 1 calc R U . . .
C44 C 0.5366(2) 0.02342(14) 0.30439(10) 0.0133(5) Uani 1 1 d . . . . .
C45 C 0.4254(2) 0.08045(15) 0.28485(10) 0.0144(5) Uani 1 1 d . . . . .
C46 C 0.3169(2) 0.07435(16) 0.31530(11) 0.0193(5) Uani 1 1 d . . . . .
H46 H 0.241150 0.112794 0.302303 0.023 Uiso 1 1 calc R U . . .
C47 C 0.3193(2) 0.01250(16) 0.36434(11) 0.0218(5) Uani 1 1 d . . . . .
H47 H 0.245113 0.008831 0.384841 0.026 Uiso 1 1 calc R U . . .
C48 C 0.4290(2) -0.04401(16) 0.38372(11) 0.0215(5) Uani 1 1 d . . . . .
H48 H 0.429990 -0.086330 0.417389 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5375(2) -0.03868(15) 0.35380(11) 0.0184(5) Uani 1 1 d . . . . .
H49 H 0.612767 -0.077544 0.367061 0.022 Uiso 1 1 calc R U . . .
C50 C 0.9068(2) 0.10525(16) 0.13012(10) 0.0158(5) Uani 1 1 d . . . . .
H50 H 0.884696 0.171275 0.118434 0.019 Uiso 1 1 calc R U . . .
C51 C 1.0044(2) 0.05828(17) 0.08173(11) 0.0230(6) Uani 1 1 d . . . . .
H51A H 1.024339 -0.007593 0.089006 0.035 Uiso 1 1 calc R U . . .
H51B H 1.078194 0.080477 0.086570 0.035 Uiso 1 1 calc R U . . .
H51C H 0.972948 0.071970 0.038698 0.035 Uiso 1 1 calc R U . . .
C52 C 0.9618(2) 0.09869(17) 0.19640(11) 0.0208(5) Uani 1 1 d . . . . .
H52A H 0.986931 0.034759 0.209686 0.031 Uiso 1 1 calc R U . . .
H52B H 0.900618 0.132524 0.226440 0.031 Uiso 1 1 calc R U . . .
H52C H 1.033233 0.124570 0.195530 0.031 Uiso 1 1 calc R U . . .
C53 C 0.7382(2) 0.05145(16) 0.04649(10) 0.0181(5) Uani 1 1 d . . . . .
H53 H 0.814548 0.009557 0.029448 0.022 Uiso 1 1 calc R U . . .
C54 C 0.7170(2) 0.14085(17) 0.00999(11) 0.0247(6) Uani 1 1 d . . . . .
H54A H 0.788711 0.165815 0.013853 0.037 Uiso 1 1 calc R U . . .
H54B H 0.644789 0.184030 0.027445 0.037 Uiso 1 1 calc R U . . .
H54C H 0.703808 0.130327 -0.034846 0.037 Uiso 1 1 calc R U . . .
C55 C 0.6326(2) 0.00738(18) 0.03680(12) 0.0276(6) Uani 1 1 d . . . . .
H55A H 0.557104 0.046744 0.054174 0.041 Uiso 1 1 calc R U . . .
H55B H 0.649851 -0.051682 0.058646 0.041 Uiso 1 1 calc R U . . .
H55C H 0.622927 -0.001319 -0.008646 0.041 Uiso 1 1 calc R U . . .
C56 C 0.3411(2) 0.26770(15) 0.24881(12) 0.0209(5) Uani 1 1 d . . . . .
H56 H 0.256132 0.261832 0.257843 0.025 Uiso 1 1 calc R U . . .
C57 C 0.3971(3) 0.28805(18) 0.31091(12) 0.0306(6) Uani 1 1 d . . . . .
H57A H 0.400887 0.237692 0.340935 0.046 Uiso 1 1 calc R U . . .
H57B H 0.479903 0.295208 0.302529 0.046 Uiso 1 1 calc R U . . .
H57C H 0.346502 0.344284 0.329042 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3348(2) 0.34560(17) 0.20172(13) 0.0303(6) Uani 1 1 d . . . . .
H58A H 0.293775 0.403202 0.221820 0.045 Uiso 1 1 calc R U . . .
H58B H 0.288709 0.336209 0.164428 0.045 Uiso 1 1 calc R U . . .
H58C H 0.417828 0.347492 0.188622 0.045 Uiso 1 1 calc R U . . .
C59 C 0.3256(2) 0.12016(17) 0.16377(11) 0.0225(5) Uani 1 1 d . . . . .
H59 H 0.243299 0.134881 0.185020 0.027 Uiso 1 1 calc R U . . .
C60 C 0.3133(2) 0.16970(19) 0.09983(12) 0.0285(6) Uani 1 1 d . . . . .
H60A H 0.276248 0.234573 0.106241 0.043 Uiso 1 1 calc R U . . .
H60B H 0.261346 0.144429 0.072084 0.043 Uiso 1 1 calc R U . . .
H60C H 0.394435 0.161889 0.080121 0.043 Uiso 1 1 calc R U . . .
C61 C 0.3651(3) 0.01728(18) 0.15434(12) 0.0311(7) Uani 1 1 d . . . . .
H61A H 0.355909 -0.013660 0.194514 0.047 Uiso 1 1 calc R U . . .
H61B H 0.450833 -0.000143 0.140313 0.047 Uiso 1 1 calc R U . . .
H61C H 0.313709 -0.000312 0.122152 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7683(2) 0.06774(16) 0.33046(10) 0.0172(5) Uani 1 1 d . . . . .
H62A H 0.854620 0.042795 0.317252 0.021 Uiso 1 1 calc R U . . .
H62B H 0.755919 0.134469 0.333172 0.021 Uiso 1 1 calc R U . . .
C63 C 0.8205(2) -0.05126(16) 0.41624(11) 0.0203(5) Uani 1 1 d . . . . .
C64 C 0.9139(2) -0.10763(18) 0.38048(13) 0.0308(6) Uani 1 1 d . . . . .
H64 H 0.937034 -0.088066 0.340217 0.037 Uiso 1 1 calc R U . . .
C65 C 0.9728(3) -0.1933(2) 0.40472(16) 0.0437(8) Uani 1 1 d . . . . .
H65 H 1.035350 -0.232115 0.380181 0.052 Uiso 1 1 calc R U . . .
C66 C 0.9421(3) -0.2225(2) 0.46331(16) 0.0454(8) Uani 1 1 d . . . . .
H66 H 0.985039 -0.279996 0.479546 0.054 Uiso 1 1 calc R U . . .
C67 C 0.8498(3) -0.16868(18) 0.49793(14) 0.0355(7) Uani 1 1 d . . . . .
H67 H 0.827996 -0.188975 0.538236 0.043 Uiso 1 1 calc R U . . .
C68 C 0.7878(2) -0.08466(16) 0.47472(12) 0.0254(6) Uani 1 1 d . . . . .
H68 H 0.721802 -0.048739 0.498748 0.031 Uiso 1 1 calc R U . . .
C69 C 0.7049(2) 0.10303(15) 0.44129(10) 0.0165(5) Uani 1 1 d . . . . .
C70 C 0.7754(2) 0.12121(15) 0.49053(10) 0.0174(5) Uani 1 1 d . . . . .
H70 H 0.856713 0.085545 0.495779 0.021 Uiso 1 1 calc R U . . .
C71 C 0.7268(2) 0.19170(16) 0.53214(11) 0.0206(5) Uani 1 1 d . . . . .
H71 H 0.774614 0.203421 0.566259 0.025 Uiso 1 1 calc R U . . .
C72 C 0.6089(2) 0.24504(16) 0.52415(11) 0.0213(5) Uani 1 1 d . . . . .
H72 H 0.576622 0.294176 0.551989 0.026 Uiso 1 1 calc R U . . .
C73 C 0.5388(2) 0.22622(16) 0.47546(11) 0.0231(5) Uani 1 1 d . . . . .
H73 H 0.457646 0.262116 0.470095 0.028 Uiso 1 1 calc R U . . .
C74 C 0.5862(2) 0.15515(16) 0.43430(11) 0.0210(5) Uani 1 1 d . . . . .
H74 H 0.537122 0.142176 0.401179 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.869(2) . ?
Co1 P2 2.1118(7) . ?
Co1 P1 2.1250(7) . ?
Co1 P3 2.1297(7) . ?
Co1 H1 1.47(2) . ?
Co2 N3 1.873(2) . ?
Co2 P6 2.1181(7) . ?
Co2 P4 2.1186(7) . ?
Co2 P5 2.1324(7) . ?
Co2 H2 1.45(3) . ?
P1 C2 1.846(2) . ?
P1 C13 1.858(2) . ?
P1 C16 1.870(2) . ?
P2 C1 1.837(2) . ?
P2 C7 1.843(2) . ?
P2 C25 1.891(2) . ?
P3 C8 1.843(2) . ?
P3 C22 1.861(2) . ?
P3 C19 1.880(2) . ?
P4 C44 1.836(2) . ?
P4 C38 1.845(2) . ?
P4 C62 1.899(2) . ?
P5 C39 1.842(2) . ?
P5 C53 1.859(2) . ?
P5 C50 1.877(2) . ?
P6 C45 1.845(2) . ?
P6 C59 1.868(2) . ?
P6 C56 1.874(2) . ?
N1 C26 1.409(3) . ?
N1 C32 1.420(3) . ?
N1 C25 1.462(3) . ?
N2 N3 1.099(2) . ?
N4 C63 1.397(3) . ?
N4 C69 1.437(3) . ?
N4 C62 1.466(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(3) . ?
C7 C8 1.409(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.523(3) . ?
C13 C15 1.532(3) . ?
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 C18 1.524(3) . ?
C16 C17 1.535(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.527(3) . ?
C19 C21 1.536(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(3) . ?
C22 C24 1.527(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.392(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 C37 1.403(3) . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.395(3) . ?
C38 C39 1.413(3) . ?
C39 C40 1.399(3) . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.395(3) . ?
C44 C45 1.400(3) . ?
C45 C46 1.397(3) . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C52 1.529(3) . ?
C50 C51 1.534(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.520(3) . ?
C53 C55 1.521(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.524(3) . ?
C56 C57 1.530(4) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.527(3) . ?
C59 C61 1.529(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.398(3) . ?
C63 C68 1.406(3) . ?
C64 C65 1.401(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.361(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.385(3) . ?
C69 C70 1.388(3) . ?
C70 C71 1.390(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 P2 109.72(6) . . ?
N2 Co1 P1 114.47(6) . . ?
P2 Co1 P1 88.49(3) . . ?
N2 Co1 P3 106.88(6) . . ?
P2 Co1 P3 87.83(3) . . ?
P1 Co1 P3 137.18(3) . . ?
N2 Co1 H1 94.0(9) . . ?
P2 Co1 H1 156.2(9) . . ?
P1 Co1 H1 79.3(9) . . ?
P3 Co1 H1 87.4(10) . . ?
N3 Co2 P6 114.49(6) . . ?
N3 Co2 P4 110.41(6) . . ?
P6 Co2 P4 87.90(2) . . ?
N3 Co2 P5 104.71(6) . . ?
P6 Co2 P5 139.37(3) . . ?
P4 Co2 P5 88.26(3) . . ?
N3 Co2 H2 95.4(10) . . ?
P6 Co2 H2 81.0(10) . . ?
P4 Co2 H2 154.2(10) . . ?
P5 Co2 H2 85.3(10) . . ?
C2 P1 C13 102.90(10) . . ?
C2 P1 C16 101.21(10) . . ?
C13 P1 C16 102.67(11) . . ?
C2 P1 Co1 109.83(8) . . ?
C13 P1 Co1 119.32(8) . . ?
C16 P1 Co1 118.44(8) . . ?
C1 P2 C7 108.43(10) . . ?
C1 P2 C25 104.99(10) . . ?
C7 P2 C25 101.17(10) . . ?
C1 P2 Co1 111.31(8) . . ?
C7 P2 Co1 110.96(7) . . ?
C25 P2 Co1 119.12(7) . . ?
C8 P3 C22 103.94(10) . . ?
C8 P3 C19 102.41(11) . . ?
C22 P3 C19 101.21(10) . . ?
C8 P3 Co1 109.35(7) . . ?
C22 P3 Co1 122.17(8) . . ?
C19 P3 Co1 115.50(7) . . ?
C44 P4 C38 108.13(10) . . ?
C44 P4 C62 102.77(10) . . ?
C38 P4 C62 105.88(10) . . ?
C44 P4 Co2 112.03(8) . . ?
C38 P4 Co2 109.09(7) . . ?
C62 P4 Co2 118.32(7) . . ?
C39 P5 C53 103.04(10) . . ?
C39 P5 C50 104.73(10) . . ?
C53 P5 C50 100.93(10) . . ?
C39 P5 Co2 108.27(7) . . ?
C53 P5 Co2 122.80(8) . . ?
C50 P5 Co2 115.16(7) . . ?
C45 P6 C59 98.10(10) . . ?
C45 P6 C56 100.69(10) . . ?
C59 P6 C56 102.90(11) . . ?
C45 P6 Co2 110.47(8) . . ?
C59 P6 Co2 122.82(8) . . ?
C56 P6 Co2 118.06(8) . . ?
C26 N1 C32 120.94(18) . . ?
C26 N1 C25 118.17(18) . . ?
C32 N1 C25 119.90(18) . . ?
N3 N2 Co1 172.40(17) . . ?
N2 N3 Co2 171.13(17) . . ?
C63 N4 C69 118.93(19) . . ?
C63 N4 C62 122.65(19) . . ?
C69 N4 C62 115.76(18) . . ?
C6 C1 C2 119.6(2) . . ?
C6 C1 P2 126.47(18) . . ?
C2 C1 P2 113.83(16) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 P1 125.08(18) . . ?
C1 C2 P1 115.50(16) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 P2 126.45(17) . . ?
C8 C7 P2 113.55(16) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 P3 125.95(18) . . ?
C7 C8 P3 115.57(16) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C15 110.61(19) . . ?
C14 C13 P1 110.51(16) . . ?
C15 C13 P1 109.66(15) . . ?
C14 C13 H13 108.7 . . ?
C15 C13 H13 108.7 . . ?
P1 C13 H13 108.7 . . ?
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 . . ?
C18 C16 C17 109.7(2) . . ?
C18 C16 P1 117.69(17) . . ?
C17 C16 P1 109.99(16) . . ?
C18 C16 H16 106.2 . . ?
C17 C16 H16 106.2 . . ?
P1 C16 H16 106.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.3(2) . . ?
C20 C19 P3 110.35(15) . . ?
C21 C19 P3 117.86(17) . . ?
C20 C19 H19 106.2 . . ?
C21 C19 H19 106.2 . . ?
P3 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.2(2) . . ?
C23 C22 P3 110.23(16) . . ?
C24 C22 P3 110.27(16) . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
P3 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 P2 121.92(16) . . ?
N1 C25 H25A 106.8 . . ?
P2 C25 H25A 106.8 . . ?
N1 C25 H25B 106.8 . . ?
P2 C25 H25B 106.8 . . ?
H25A C25 H25B 106.7 . . ?
C31 C26 C27 118.0(2) . . ?
C31 C26 N1 120.5(2) . . ?
C27 C26 N1 121.5(2) . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.2(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 N1 121.5(2) . . ?
C37 C32 N1 119.7(2) . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.5(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C43 C38 C39 120.0(2) . . ?
C43 C38 P4 126.17(17) . . ?
C39 C38 P4 113.81(16) . . ?
C40 C39 C38 118.3(2) . . ?
C40 C39 P5 125.78(18) . . ?
C38 C39 P5 115.76(16) . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
C49 C44 C45 119.7(2) . . ?
C49 C44 P4 126.86(18) . . ?
C45 C44 P4 113.34(16) . . ?
C46 C45 C44 119.4(2) . . ?
C46 C45 P6 124.64(18) . . ?
C44 C45 P6 115.95(16) . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.5(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.8(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C52 C50 C51 110.04(19) . . ?
C52 C50 P5 110.34(15) . . ?
C51 C50 P5 116.90(16) . . ?
C52 C50 H50 106.3 . . ?
C51 C50 H50 106.3 . . ?
P5 C50 H50 106.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 110.5(2) . . ?
C54 C53 P5 111.05(15) . . ?
C55 C53 P5 110.67(15) . . ?
C54 C53 H53 108.2 . . ?
C55 C53 H53 108.2 . . ?
P5 C53 H53 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 109.9(2) . . ?
C58 C56 P6 112.04(17) . . ?
C57 C56 P6 108.75(17) . . ?
C58 C56 H56 108.7 . . ?
C57 C56 H56 108.7 . . ?
P6 C56 H56 108.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61 110.5(2) . . ?
C60 C59 P6 112.40(17) . . ?
C61 C59 P6 110.08(17) . . ?
C60 C59 H59 107.9 . . ?
C61 C59 H59 107.9 . . ?
P6 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N4 C62 P4 122.41(16) . . ?
N4 C62 H62A 106.7 . . ?
P4 C62 H62A 106.7 . . ?
N4 C62 H62B 106.7 . . ?
P4 C62 H62B 106.7 . . ?
H62A C62 H62B 106.6 . . ?
N4 C63 C64 122.9(2) . . ?
N4 C63 C68 119.1(2) . . ?
C64 C63 C68 118.0(2) . . ?
C63 C64 C65 119.2(3) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 121.4(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 121.3(3) . . ?
C67 C68 H68 119.3 . . ?
C63 C68 H68 119.3 . . ?
C74 C69 C70 119.6(2) . . ?
C74 C69 N4 119.5(2) . . ?
C70 C69 N4 120.8(2) . . ?
C69 C70 C71 119.9(2) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.4(2) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 119.5(2) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 120.3(2) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C69 C74 C73 120.3(2) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?

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
C7 P2 C1 C6 52.9(2) . . . . ?
C25 P2 C1 C6 -54.6(2) . . . . ?
Co1 P2 C1 C6 175.26(17) . . . . ?
C7 P2 C1 C2 -131.33(16) . . . . ?
C25 P2 C1 C2 121.17(16) . . . . ?
Co1 P2 C1 C2 -9.01(17) . . . . ?
C6 C1 C2 C3 4.0(3) . . . . ?
P2 C1 C2 C3 -172.11(16) . . . . ?
C6 C1 C2 P1 -172.52(16) . . . . ?
P2 C1 C2 P1 11.4(2) . . . . ?
C13 P1 C2 C3 46.3(2) . . . . ?
C16 P1 C2 C3 -59.6(2) . . . . ?
Co1 P1 C2 C3 174.40(17) . . . . ?
C13 P1 C2 C1 -137.44(17) . . . . ?
C16 P1 C2 C1 116.62(17) . . . . ?
Co1 P1 C2 C1 -9.36(18) . . . . ?
C1 C2 C3 C4 -2.6(3) . . . . ?
P1 C2 C3 C4 173.47(17) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 2.8(3) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
P2 C1 C6 C5 173.59(17) . . . . ?
C1 P2 C7 C12 -51.0(2) . . . . ?
C25 P2 C7 C12 59.1(2) . . . . ?
Co1 P2 C7 C12 -173.51(18) . . . . ?
C1 P2 C7 C8 132.17(17) . . . . ?
C25 P2 C7 C8 -117.73(17) . . . . ?
Co1 P2 C7 C8 9.63(19) . . . . ?
C12 C7 C8 C9 3.2(3) . . . . ?
P2 C7 C8 C9 -179.75(18) . . . . ?
C12 C7 C8 P3 -174.80(18) . . . . ?
P2 C7 C8 P3 2.3(2) . . . . ?
C22 P3 C8 C9 37.1(2) . . . . ?
C19 P3 C8 C9 -67.9(2) . . . . ?
Co1 P3 C8 C9 169.10(19) . . . . ?
C22 P3 C8 C7 -145.07(17) . . . . ?
C19 P3 C8 C7 109.88(18) . . . . ?
Co1 P3 C8 C7 -13.11(19) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
P3 C8 C9 C10 175.9(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C8 C7 C12 C11 -2.5(4) . . . . ?
P2 C7 C12 C11 -179.22(19) . . . . ?
C2 P1 C13 C14 62.24(17) . . . . ?
C16 P1 C13 C14 167.06(16) . . . . ?
Co1 P1 C13 C14 -59.63(17) . . . . ?
C2 P1 C13 C15 -175.57(16) . . . . ?
C16 P1 C13 C15 -70.74(18) . . . . ?
Co1 P1 C13 C15 62.57(18) . . . . ?
C2 P1 C16 C18 77.79(19) . . . . ?
C13 P1 C16 C18 -28.3(2) . . . . ?
Co1 P1 C16 C18 -162.17(15) . . . . ?
C2 P1 C16 C17 -48.85(18) . . . . ?
C13 P1 C16 C17 -154.98(17) . . . . ?
Co1 P1 C16 C17 71.19(17) . . . . ?
C8 P3 C19 C20 -59.59(18) . . . . ?
C22 P3 C19 C20 -166.75(16) . . . . ?
Co1 P3 C19 C20 59.15(18) . . . . ?
C8 P3 C19 C21 66.9(2) . . . . ?
C22 P3 C19 C21 -40.2(2) . . . . ?
Co1 P3 C19 C21 -174.32(16) . . . . ?
C8 P3 C22 C23 68.35(18) . . . . ?
C19 P3 C22 C23 174.30(17) . . . . ?
Co1 P3 C22 C23 -55.67(19) . . . . ?
C8 P3 C22 C24 -168.45(17) . . . . ?
C19 P3 C22 C24 -62.50(19) . . . . ?
Co1 P3 C22 C24 67.53(19) . . . . ?
C26 N1 C25 P2 -95.4(2) . . . . ?
C32 N1 C25 P2 95.9(2) . . . . ?
C1 P2 C25 N1 24.3(2) . . . . ?
C7 P2 C25 N1 -88.45(19) . . . . ?
Co1 P2 C25 N1 149.72(15) . . . . ?
C32 N1 C26 C31 -168.3(2) . . . . ?
C25 N1 C26 C31 23.1(3) . . . . ?
C32 N1 C26 C27 14.3(3) . . . . ?
C25 N1 C26 C27 -154.3(2) . . . . ?
C31 C26 C27 C28 0.8(3) . . . . ?
N1 C26 C27 C28 178.3(2) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C26 -1.1(4) . . . . ?
C27 C26 C31 C30 0.4(3) . . . . ?
N1 C26 C31 C30 -177.1(2) . . . . ?
C26 N1 C32 C33 -128.1(2) . . . . ?
C25 N1 C32 C33 40.4(3) . . . . ?
C26 N1 C32 C37 53.2(3) . . . . ?
C25 N1 C32 C37 -138.4(2) . . . . ?
C37 C32 C33 C34 0.3(3) . . . . ?
N1 C32 C33 C34 -178.5(2) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C32 -0.9(4) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
N1 C32 C37 C36 179.3(2) . . . . ?
C44 P4 C38 C43 -38.1(2) . . . . ?
C62 P4 C38 C43 71.4(2) . . . . ?
Co2 P4 C38 C43 -160.22(18) . . . . ?
C44 P4 C38 C39 139.47(17) . . . . ?
C62 P4 C38 C39 -110.96(17) . . . . ?
Co2 P4 C38 C39 17.40(18) . . . . ?
C43 C38 C39 C40 -1.3(3) . . . . ?
P4 C38 C39 C40 -179.04(17) . . . . ?
C43 C38 C39 P5 174.77(17) . . . . ?
P4 C38 C39 P5 -3.0(2) . . . . ?
C53 P5 C39 C40 31.8(2) . . . . ?
C50 P5 C39 C40 -73.4(2) . . . . ?
Co2 P5 C39 C40 163.28(18) . . . . ?
C53 P5 C39 C38 -143.87(17) . . . . ?
C50 P5 C39 C38 110.93(17) . . . . ?
Co2 P5 C39 C38 -12.42(18) . . . . ?
C38 C39 C40 C41 1.9(3) . . . . ?
P5 C39 C40 C41 -173.70(19) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C41 C42 C43 C38 1.3(4) . . . . ?
C39 C38 C43 C42 -0.3(3) . . . . ?
P4 C38 C43 C42 177.16(18) . . . . ?
C38 P4 C44 C49 60.1(2) . . . . ?
C62 P4 C44 C49 -51.5(2) . . . . ?
Co2 P4 C44 C49 -179.60(17) . . . . ?
C38 P4 C44 C45 -123.95(16) . . . . ?
C62 P4 C44 C45 124.37(17) . . . . ?
Co2 P4 C44 C45 -3.70(18) . . . . ?
C49 C44 C45 C46 0.1(3) . . . . ?
P4 C44 C45 C46 -176.13(16) . . . . ?
C49 C44 C45 P6 -177.84(16) . . . . ?
P4 C44 C45 P6 5.9(2) . . . . ?
C59 P6 C45 C46 -54.1(2) . . . . ?
C56 P6 C45 C46 50.7(2) . . . . ?
Co2 P6 C45 C46 176.28(17) . . . . ?
C59 P6 C45 C44 123.70(18) . . . . ?
C56 P6 C45 C44 -131.45(17) . . . . ?
Co2 P6 C45 C44 -5.91(18) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
P6 C45 C46 C47 177.77(18) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C47 C48 C49 C44 0.1(3) . . . . ?
C45 C44 C49 C48 -0.2(3) . . . . ?
P4 C44 C49 C48 175.51(17) . . . . ?
C39 P5 C50 C52 -57.87(18) . . . . ?
C53 P5 C50 C52 -164.63(16) . . . . ?
Co2 P5 C50 C52 60.93(17) . . . . ?
C39 P5 C50 C51 68.8(2) . . . . ?
C53 P5 C50 C51 -37.9(2) . . . . ?
Co2 P5 C50 C51 -172.36(15) . . . . ?
C39 P5 C53 C54 -173.41(16) . . . . ?
C50 P5 C53 C54 -65.32(18) . . . . ?
Co2 P5 C53 C54 64.43(18) . . . . ?
C39 P5 C53 C55 63.46(19) . . . . ?
C50 P5 C53 C55 171.55(17) . . . . ?
Co2 P5 C53 C55 -58.69(19) . . . . ?
C45 P6 C56 C58 179.01(18) . . . . ?
C59 P6 C56 C58 -80.03(19) . . . . ?
Co2 P6 C56 C58 58.7(2) . . . . ?
C45 P6 C56 C57 57.28(18) . . . . ?
C59 P6 C56 C57 158.24(17) . . . . ?
Co2 P6 C56 C57 -62.98(18) . . . . ?
C45 P6 C59 C60 -178.29(18) . . . . ?
C56 P6 C59 C60 78.73(19) . . . . ?
Co2 P6 C59 C60 -57.5(2) . . . . ?
C45 P6 C59 C61 -54.63(18) . . . . ?
C56 P6 C59 C61 -157.62(16) . . . . ?
Co2 P6 C59 C61 66.18(18) . . . . ?
C63 N4 C62 P4 88.5(3) . . . . ?
C69 N4 C62 P4 -110.2(2) . . . . ?
C44 P4 C62 N4 21.9(2) . . . . ?
C38 P4 C62 N4 -91.48(19) . . . . ?
Co2 P4 C62 N4 145.86(15) . . . . ?
C69 N4 C63 C64 -152.0(2) . . . . ?
C62 N4 C63 C64 8.7(3) . . . . ?
C69 N4 C63 C68 30.7(3) . . . . ?
C62 N4 C63 C68 -168.6(2) . . . . ?
N4 C63 C64 C65 -179.0(2) . . . . ?
C68 C63 C64 C65 -1.7(4) . . . . ?
C63 C64 C65 C66 -1.0(4) . . . . ?
C64 C65 C66 C67 2.2(5) . . . . ?
C65 C66 C67 C68 -0.6(4) . . . . ?
C66 C67 C68 C63 -2.2(4) . . . . ?
N4 C63 C68 C67 -179.3(2) . . . . ?
C64 C63 C68 C67 3.3(4) . . . . ?
C63 N4 C69 C74 -134.9(2) . . . . ?
C62 N4 C69 C74 63.1(3) . . . . ?
C63 N4 C69 C70 49.0(3) . . . . ?
C62 N4 C69 C70 -113.0(2) . . . . ?
C74 C69 C70 C71 -0.4(3) . . . . ?
N4 C69 C70 C71 175.8(2) . . . . ?
C69 C70 C71 C72 -1.1(3) . . . . ?
C70 C71 C72 C73 1.6(3) . . . . ?
C71 C72 C73 C74 -0.7(4) . . . . ?
C70 C69 C74 C73 1.2(3) . . . . ?
N4 C69 C74 C73 -174.9(2) . . . . ?
C72 C73 C74 C69 -0.7(4) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.076


####################################################################### 
# 
# 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_20170912CS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2010201'
loop_
_audit_author_name
_audit_author_address
'Ryan T. Vanderlinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H52 Cl2 Co N P3'
_chemical_formula_sum            'C39 H52 Cl2 Co N P3'
_chemical_formula_weight         757.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   15.4027(8)
_cell_length_b                   15.4027(8)
_cell_length_c                   32.0302(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7598.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9150
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      35.114

_exptl_crystal_description       columnar
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.747
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.679200
_exptl_absorpt_correction_T_max  0.746500
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143585
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         34.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             31847
_reflns_number_gt                28942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²] 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_abs_structure_details 
;
 Flack x determined using 12912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         31847
_refine_ls_number_parameters     846
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_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 0.53637(12) 0.57202(11) 0.49050(6) 0.0148(3) Uani 1 1 d . . . . .
H1A H 0.581667 0.603535 0.506347 0.018 Uiso 1 1 calc R U . . .
H1B H 0.500960 0.539211 0.510907 0.018 Uiso 1 1 calc R U . . .
C11 C 0.52231(15) 0.28001(13) 0.43236(7) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.488807 0.264025 0.456044 0.029 Uiso 1 1 calc R U . . .
C10 C 0.55155(12) 0.36563(12) 0.42832(6) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.54148(17) 0.21838(14) 0.40239(8) 0.0299(5) Uani 1 1 d . . . . .
H12 H 0.520607 0.160681 0.405387 0.036 Uiso 1 1 calc R U . . .
C13 C 0.59120(17) 0.24078(15) 0.36791(7) 0.0290(5) Uani 1 1 d . . . . .
H13 H 0.605435 0.198457 0.347454 0.035 Uiso 1 1 calc R U . . .
C14 C 0.61987(16) 0.32568(15) 0.36367(7) 0.0272(4) Uani 1 1 d . . . . .
H14 H 0.653799 0.341368 0.340075 0.033 Uiso 1 1 calc R U . . .
C15 C 0.59978(14) 0.38778(13) 0.39329(6) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.619064 0.445877 0.389652 0.026 Uiso 1 1 calc R U . . .
Co1 Co 0.37832(2) 0.71722(2) 0.50674(2) 0.01040(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43271(3) 0.65516(3) 0.57077(2) 0.01601(8) Uani 1 1 d . . . . .
P1 P 0.46546(3) 0.65301(3) 0.46445(2) 0.01009(8) Uani 1 1 d . . . . .
N1 N 0.57918(10) 0.50977(10) 0.46265(5) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.66746(12) 0.48909(13) 0.47815(6) 0.0182(3) Uani 1 1 d . . . . .
H2A H 0.688870 0.436699 0.463503 0.022 Uiso 1 1 calc R U . . .
H2B H 0.663900 0.475166 0.508272 0.022 Uiso 1 1 calc R U . . .
Co2 Co 1.05727(2) 0.23154(2) 0.50354(2) 0.01012(4) Uani 1 1 d . . . . .
Cl2 Cl 0.27429(3) 0.80171(3) 0.53662(2) 0.01932(9) Uani 1 1 d . . . . .
P2 P 0.28108(3) 0.61567(3) 0.48594(2) 0.01200(8) Uani 1 1 d . . . . .
N2 N 0.89213(10) -0.01001(10) 0.54036(5) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.73214(12) 0.56157(13) 0.47209(6) 0.0181(3) Uani 1 1 d . . . . .
Cl3 Cl 1.01582(3) 0.16725(3) 0.43776(2) 0.01533(8) Uani 1 1 d . . . . .
P3 P 0.46818(3) 0.83043(3) 0.49933(2) 0.01098(8) Uani 1 1 d . . . . .
P4 P 0.97909(3) 0.15147(3) 0.54377(2) 0.01082(8) Uani 1 1 d . . . . .
Cl4 Cl 1.14921(3) 0.33029(3) 0.47461(2) 0.01611(8) Uani 1 1 d . . . . .
C4 C 0.74953(13) 0.62056(14) 0.50419(7) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.718672 0.615798 0.529770 0.027 Uiso 1 1 calc R U . . .
C5 C 0.81083(14) 0.68593(14) 0.49956(8) 0.0260(4) Uani 1 1 d . . . . .
H5 H 0.821279 0.725711 0.521661 0.031 Uiso 1 1 calc R U . . .
P5 P 0.95289(3) 0.33138(3) 0.51184(2) 0.01146(8) Uani 1 1 d . . . . .
C6 C 0.85667(14) 0.69275(14) 0.46249(8) 0.0261(4) Uani 1 1 d . . . . .
H6 H 0.898834 0.737204 0.459071 0.031 Uiso 1 1 calc R U . . .
P6 P 1.16734(3) 0.14457(3) 0.52374(2) 0.01241(8) Uani 1 1 d . . . . .
C7 C 0.84079(14) 0.63451(15) 0.43043(7) 0.0243(4) Uani 1 1 d . . . . .
H7 H 0.872713 0.638724 0.405133 0.029 Uiso 1 1 calc R U . . .
C8 C 0.77853(13) 0.57002(13) 0.43502(6) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.767462 0.531206 0.412589 0.025 Uiso 1 1 calc R U . . .
C9 C 0.52626(13) 0.43048(12) 0.46118(6) 0.0178(3) Uani 1 1 d . . . . .
H9A H 0.465005 0.447347 0.456502 0.021 Uiso 1 1 calc R U . . .
H9B H 0.529455 0.401746 0.488786 0.021 Uiso 1 1 calc R U . . .
C22 C 0.40595(11) 0.59265(11) 0.42476(6) 0.0129(3) Uani 1 1 d . . . . .
C21 C 0.55507(11) 0.80380(11) 0.46294(6) 0.0121(3) Uani 1 1 d . . . . .
C20 C 0.62545(12) 0.85813(12) 0.45399(6) 0.0166(3) Uani 1 1 d . . . . .
H20 H 0.632481 0.911021 0.468871 0.020 Uiso 1 1 calc R U . . .
C19 C 0.68498(12) 0.83502(13) 0.42346(6) 0.0184(4) Uani 1 1 d . . . . .
H19 H 0.732239 0.872486 0.417248 0.022 Uiso 1 1 calc R U . . .
C18 C 0.67575(12) 0.75738(13) 0.40197(6) 0.0170(3) Uani 1 1 d . . . . .
H18 H 0.715573 0.742916 0.380415 0.020 Uiso 1 1 calc R U . . .
C17 C 0.60878(11) 0.70072(12) 0.41174(6) 0.0152(3) Uani 1 1 d . . . . .
H17 H 0.604440 0.646318 0.397922 0.018 Uiso 1 1 calc R U . . .
C16 C 0.54757(11) 0.72408(11) 0.44207(6) 0.0121(3) Uani 1 1 d . . . . .
C23 C 0.43952(13) 0.56313(12) 0.38676(6) 0.0172(3) Uani 1 1 d . . . . .
H23 H 0.494783 0.582445 0.377428 0.021 Uiso 1 1 calc R U . . .
C25 C 0.31162(13) 0.47526(13) 0.37685(7) 0.0208(4) Uani 1 1 d . . . . .
H25 H 0.280077 0.434355 0.360638 0.025 Uiso 1 1 calc R U . . .
C24 C 0.39153(14) 0.50542(13) 0.36277(6) 0.0207(4) Uani 1 1 d . . . . .
H24 H 0.413404 0.486422 0.336587 0.025 Uiso 1 1 calc R U . . .
C26 C 0.27771(12) 0.50451(12) 0.41440(6) 0.0181(3) Uani 1 1 d . . . . .
H26 H 0.223600 0.482783 0.424066 0.022 Uiso 1 1 calc R U . . .
C27 C 0.32298(11) 0.56595(11) 0.43807(6) 0.0133(3) Uani 1 1 d . . . . .
C28 C 0.52336(12) 0.88315(12) 0.54363(6) 0.0150(3) Uani 1 1 d . . . . .
H28 H 0.554677 0.935476 0.532917 0.018 Uiso 1 1 calc R U . . .
C29 C 0.59017(13) 0.82159(13) 0.56286(7) 0.0204(4) Uani 1 1 d . . . . .
H29A H 0.620125 0.850967 0.585857 0.031 Uiso 1 1 calc R U . . .
H29B H 0.632543 0.804596 0.541547 0.031 Uiso 1 1 calc R U . . .
H29C H 0.560663 0.769737 0.573493 0.031 Uiso 1 1 calc R U . . .
C39 C 0.18736(14) 0.73770(15) 0.43984(8) 0.0266(4) Uani 1 1 d . . . . .
H39A H 0.130806 0.762869 0.432775 0.040 Uiso 1 1 calc R U . . .
H39B H 0.214731 0.714830 0.414502 0.040 Uiso 1 1 calc R U . . .
H39C H 0.224583 0.782577 0.452085 0.040 Uiso 1 1 calc R U . . .
C38 C 0.10474(14) 0.60171(16) 0.45534(8) 0.0286(5) Uani 1 1 d . . . . .
H38A H 0.048002 0.630424 0.456351 0.043 Uiso 1 1 calc R U . . .
H38B H 0.103622 0.549822 0.473042 0.043 Uiso 1 1 calc R U . . .
H38C H 0.117800 0.584900 0.426509 0.043 Uiso 1 1 calc R U . . .
C37 C 0.17487(11) 0.66429(13) 0.47119(6) 0.0180(3) Uani 1 1 d . . . . .
H37 H 0.151075 0.691608 0.497103 0.022 Uiso 1 1 calc R U . . .
C36 C 0.32860(13) 0.46375(13) 0.52800(7) 0.0228(4) Uani 1 1 d . . . . .
H36A H 0.310223 0.415367 0.545800 0.034 Uiso 1 1 calc R U . . .
H36B H 0.374111 0.496963 0.542213 0.034 Uiso 1 1 calc R U . . .
H36C H 0.351220 0.441012 0.501578 0.034 Uiso 1 1 calc R U . . .
C35 C 0.21166(15) 0.55699(15) 0.55984(7) 0.0251(4) Uani 1 1 d . . . . .
H35A H 0.198874 0.508182 0.578480 0.038 Uiso 1 1 calc R U . . .
H35B H 0.157881 0.588423 0.553603 0.038 Uiso 1 1 calc R U . . .
H35C H 0.252913 0.596302 0.573441 0.038 Uiso 1 1 calc R U . . .
C34 C 0.25108(12) 0.52278(12) 0.51930(6) 0.0161(3) Uani 1 1 d . . . . .
H34 H 0.205840 0.488028 0.504403 0.019 Uiso 1 1 calc R U . . .
C33 C 0.45705(14) 1.00395(13) 0.46760(8) 0.0252(4) Uani 1 1 d . . . . .
H33A H 0.420658 1.045733 0.452564 0.038 Uiso 1 1 calc R U . . .
H33B H 0.511588 0.995465 0.452388 0.038 Uiso 1 1 calc R U . . .
H33C H 0.469577 1.026193 0.495630 0.038 Uiso 1 1 calc R U . . .
C32 C 0.38357(14) 0.88404(14) 0.42781(6) 0.0231(4) Uani 1 1 d . . . . .
H32A H 0.342507 0.924605 0.414945 0.035 Uiso 1 1 calc R U . . .
H32B H 0.356279 0.826841 0.430509 0.035 Uiso 1 1 calc R U . . .
H32C H 0.435493 0.879279 0.410275 0.035 Uiso 1 1 calc R U . . .
C31 C 0.40925(12) 0.91745(11) 0.47108(6) 0.0159(3) Uani 1 1 d . . . . .
H31 H 0.354259 0.928668 0.486773 0.019 Uiso 1 1 calc R U . . .
C30 C 0.45652(14) 0.91308(15) 0.57587(7) 0.0239(4) Uani 1 1 d . . . . .
H30A H 0.486341 0.941742 0.599114 0.036 Uiso 1 1 calc R U . . .
H30B H 0.424333 0.862713 0.586350 0.036 Uiso 1 1 calc R U . . .
H30C H 0.416055 0.953960 0.562790 0.036 Uiso 1 1 calc R U . . .
C49 C 0.95800(13) -0.07831(12) 0.53745(7) 0.0203(4) Uani 1 1 d . . . . .
H49A H 1.015930 -0.050921 0.539843 0.024 Uiso 1 1 calc R U . . .
H49B H 0.954238 -0.104797 0.509344 0.024 Uiso 1 1 calc R U . . .
C48 C 0.69835(13) 0.02263(14) 0.57448(7) 0.0220(4) Uani 1 1 d . . . . .
H48 H 0.721831 -0.012220 0.596193 0.026 Uiso 1 1 calc R U . . .
C47 C 0.62919(14) 0.07757(15) 0.58280(8) 0.0294(5) Uani 1 1 d . . . . .
H47 H 0.604876 0.079536 0.610037 0.035 Uiso 1 1 calc R U . . .
C46 C 0.59568(15) 0.12929(16) 0.55168(10) 0.0358(6) Uani 1 1 d . . . . .
H46 H 0.548006 0.166494 0.557509 0.043 Uiso 1 1 calc R U . . .
C45 C 0.63073(16) 0.12746(16) 0.51222(9) 0.0349(6) Uani 1 1 d . . . . .
H45 H 0.608358 0.164350 0.491029 0.042 Uiso 1 1 calc R U . . .
C44 C 0.69924(14) 0.07123(14) 0.50345(8) 0.0263(4) Uani 1 1 d . . . . .
H44 H 0.722580 0.069177 0.476015 0.032 Uiso 1 1 calc R U . . .
C43 C 0.73379(13) 0.01819(13) 0.53431(7) 0.0196(4) Uani 1 1 d . . . . .
C42 C 0.80750(13) -0.04273(13) 0.52506(7) 0.0206(4) Uani 1 1 d . . . . .
H42A H 0.795382 -0.099596 0.538230 0.025 Uiso 1 1 calc R U . . .
H42B H 0.811100 -0.051871 0.494515 0.025 Uiso 1 1 calc R U . . .
C41 C 0.92031(13) 0.06468(12) 0.51508(6) 0.0166(3) Uani 1 1 d . . . . .
H41A H 0.868437 0.090696 0.501788 0.020 Uiso 1 1 calc R U . . .
H41B H 0.958409 0.043097 0.492455 0.020 Uiso 1 1 calc R U . . .
C50 C 0.95205(12) -0.15017(12) 0.56958(7) 0.0186(4) Uani 1 1 d . . . . .
C51 C 1.00638(14) -0.22158(14) 0.56459(7) 0.0250(4) Uani 1 1 d . . . . .
H51 H 1.042503 -0.225388 0.540619 0.030 Uiso 1 1 calc R U . . .
C52 C 1.00842(16) -0.28718(15) 0.59415(8) 0.0298(5) Uani 1 1 d . . . . .
H52 H 1.046597 -0.335052 0.590594 0.036 Uiso 1 1 calc R U . . .
C53 C 0.95512(16) -0.28320(15) 0.62878(8) 0.0295(5) Uani 1 1 d . . . . .
H53 H 0.955572 -0.328700 0.648801 0.035 Uiso 1 1 calc R U . . .
C54 C 0.90099(15) -0.21218(16) 0.63401(8) 0.0321(5) Uani 1 1 d . . . . .
H54 H 0.864254 -0.209042 0.657788 0.039 Uiso 1 1 calc R U . . .
C55 C 0.89994(14) -0.14570(14) 0.60488(8) 0.0266(5) Uani 1 1 d . . . . .
H55 H 0.863382 -0.096803 0.609086 0.032 Uiso 1 1 calc R U . . .
C56 C 1.04531(11) 0.09168(11) 0.58125(6) 0.0135(3) Uani 1 1 d . . . . .
C57 C 1.01518(13) 0.04973(13) 0.61701(6) 0.0188(4) Uani 1 1 d . . . . .
H57 H 0.958669 0.061672 0.627416 0.023 Uiso 1 1 calc R U . . .
C58 C 1.06838(15) -0.00968(14) 0.63734(7) 0.0244(4) Uani 1 1 d . . . . .
H58 H 1.048692 -0.036856 0.662225 0.029 Uiso 1 1 calc R U . . .
C59 C 1.14977(14) -0.02965(14) 0.62170(7) 0.0250(4) Uani 1 1 d . . . . .
H59 H 1.183980 -0.073256 0.634712 0.030 Uiso 1 1 calc R U . . .
C60 C 1.18141(13) 0.01427(13) 0.58687(7) 0.0212(4) Uani 1 1 d . . . . .
H60 H 1.237700 0.001371 0.576446 0.025 Uiso 1 1 calc R U . . .
C61 C 1.13053(12) 0.07721(11) 0.56725(6) 0.0145(3) Uani 1 1 d . . . . .
C62 C 0.89062(11) 0.21136(11) 0.56837(6) 0.0130(3) Uani 1 1 d . . . . .
C63 C 0.83436(12) 0.17974(13) 0.59915(6) 0.0167(3) Uani 1 1 d . . . . .
H63 H 0.842717 0.123247 0.610355 0.020 Uiso 1 1 calc R U . . .
C64 C 0.76663(12) 0.23083(14) 0.61321(6) 0.0204(4) Uani 1 1 d . . . . .
H64 H 0.729171 0.209536 0.634425 0.024 Uiso 1 1 calc R U . . .
C65 C 0.75280(13) 0.31289(14) 0.59665(7) 0.0237(4) Uani 1 1 d . . . . .
H65 H 0.706836 0.347974 0.606975 0.028 Uiso 1 1 calc R U . . .
C66 C 0.80593(13) 0.34370(13) 0.56509(7) 0.0220(4) Uani 1 1 d . . . . .
H66 H 0.794901 0.398931 0.552999 0.026 Uiso 1 1 calc R U . . .
C67 C 0.87590(11) 0.29364(12) 0.55095(6) 0.0148(3) Uani 1 1 d . . . . .
C68 C 0.99654(12) 0.43334(12) 0.53507(6) 0.0151(3) Uani 1 1 d . . . . .
H68 H 1.054274 0.443941 0.521736 0.018 Uiso 1 1 calc R U . . .
C69 C 0.94240(13) 0.51503(12) 0.52801(7) 0.0207(4) Uani 1 1 d . . . . .
H69A H 0.972957 0.565341 0.539626 0.031 Uiso 1 1 calc R U . . .
H69B H 0.886050 0.508592 0.541875 0.031 Uiso 1 1 calc R U . . .
H69C H 0.933445 0.523604 0.498003 0.031 Uiso 1 1 calc R U . . .
C70 C 1.01335(14) 0.42064(14) 0.58182(6) 0.0218(4) Uani 1 1 d . . . . .
H70A H 1.047752 0.469380 0.592460 0.033 Uiso 1 1 calc R U . . .
H70B H 1.045224 0.366331 0.586197 0.033 Uiso 1 1 calc R U . . .
H70C H 0.957830 0.418088 0.596716 0.033 Uiso 1 1 calc R U . . .
C71 C 0.88383(12) 0.36472(12) 0.46760(6) 0.0171(3) Uani 1 1 d . . . . .
H71 H 0.847332 0.414816 0.476899 0.021 Uiso 1 1 calc R U . . .
C72 C 0.82325(14) 0.29133(14) 0.45447(8) 0.0260(4) Uani 1 1 d . . . . .
H72A H 0.789452 0.309502 0.430060 0.039 Uiso 1 1 calc R U . . .
H72B H 0.783753 0.277472 0.477511 0.039 Uiso 1 1 calc R U . . .
H72C H 0.857602 0.239839 0.447383 0.039 Uiso 1 1 calc R U . . .
C73 C 0.94065(15) 0.39530(14) 0.43138(6) 0.0232(4) Uani 1 1 d . . . . .
H73A H 0.903694 0.417437 0.408865 0.035 Uiso 1 1 calc R U . . .
H73B H 0.975301 0.346505 0.420994 0.035 Uiso 1 1 calc R U . . .
H73C H 0.979414 0.441579 0.441048 0.035 Uiso 1 1 calc R U . . .
C74 C 1.25478(12) 0.21245(13) 0.54692(6) 0.0178(3) Uani 1 1 d . . . . .
H74 H 1.275538 0.252151 0.524325 0.021 Uiso 1 1 calc R U . . .
C75 C 1.21557(13) 0.27005(14) 0.58085(7) 0.0215(4) Uani 1 1 d . . . . .
H75A H 1.261701 0.303940 0.594207 0.032 Uiso 1 1 calc R U . . .
H75B H 1.186835 0.233646 0.601795 0.032 Uiso 1 1 calc R U . . .
H75C H 1.173016 0.309521 0.568315 0.032 Uiso 1 1 calc R U . . .
C76 C 1.33459(14) 0.16448(16) 0.56323(8) 0.0306(5) Uani 1 1 d . . . . .
H76A H 1.379421 0.206648 0.570988 0.046 Uiso 1 1 calc R U . . .
H76B H 1.357050 0.125950 0.541413 0.046 Uiso 1 1 calc R U . . .
H76C H 1.318532 0.130038 0.587774 0.046 Uiso 1 1 calc R U . . .
C77 C 1.22224(12) 0.06971(12) 0.48766(6) 0.0175(3) Uani 1 1 d . . . . .
H77 H 1.274292 0.045031 0.502054 0.021 Uiso 1 1 calc R U . . .
C78 C 1.25289(14) 0.12159(14) 0.44975(7) 0.0233(4) Uani 1 1 d . . . . .
H78A H 1.279999 0.082259 0.429537 0.035 Uiso 1 1 calc R U . . .
H78B H 1.295260 0.165287 0.458663 0.035 Uiso 1 1 calc R U . . .
H78C H 1.203079 0.150479 0.436739 0.035 Uiso 1 1 calc R U . . .
C79 C 1.16284(13) -0.00508(13) 0.47485(7) 0.0226(4) Uani 1 1 d . . . . .
H79A H 1.191066 -0.039402 0.452952 0.034 Uiso 1 1 calc R U . . .
H79B H 1.107902 0.018270 0.464259 0.034 Uiso 1 1 calc R U . . .
H79C H 1.151427 -0.042111 0.499118 0.034 Uiso 1 1 calc R U . . .


_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 1.466(2) . ?
C1 P1 1.8562(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C12 1.382(3) . ?
C11 C10 1.400(3) . ?
C11 H11 0.9500 . ?
C10 C15 1.388(3) . ?
C10 C9 1.502(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
Co1 P1 2.1481(5) . ?
Co1 P3 2.2389(5) . ?
Co1 P2 2.2658(5) . ?
Co1 Cl2 2.2753(5) . ?
Co1 Cl1 2.4128(5) . ?
P1 C16 1.8199(18) . ?
P1 C22 1.8220(18) . ?
N1 C9 1.469(2) . ?
N1 C2 1.482(2) . ?
C2 C3 1.509(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
Co2 P4 2.1520(5) . ?
Co2 P5 2.2407(5) . ?
Co2 P6 2.2554(5) . ?
Co2 Cl4 2.2755(5) . ?
Co2 Cl3 2.4140(5) . ?
P2 C27 1.8313(19) . ?
P2 C34 1.8446(19) . ?
P2 C37 1.8601(19) . ?
N2 C49 1.464(3) . ?
N2 C41 1.472(2) . ?
N2 C42 1.481(2) . ?
C3 C8 1.392(3) . ?
C3 C4 1.398(3) . ?
P3 C21 1.8214(18) . ?
P3 C28 1.8426(18) . ?
P3 C31 1.8544(18) . ?
P4 C62 1.8245(18) . ?
P4 C56 1.8249(18) . ?
P4 C41 1.8576(19) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
P5 C67 1.8201(19) . ?
P5 C71 1.8447(18) . ?
P5 C68 1.8632(18) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
P6 C61 1.8278(19) . ?
P6 C77 1.8384(19) . ?
P6 C74 1.8597(19) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C22 C23 1.398(3) . ?
C22 C27 1.409(2) . ?
C21 C20 1.399(2) . ?
C21 C16 1.403(2) . ?
C20 C19 1.387(3) . ?
C20 H20 0.9500 . ?
C19 C18 1.387(3) . ?
C19 H19 0.9500 . ?
C18 C17 1.387(3) . ?
C18 H18 0.9500 . ?
C17 C16 1.401(2) . ?
C17 H17 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.386(3) . ?
C25 C24 1.391(3) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.529(3) . ?
C28 C30 1.529(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 C37 1.524(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 C37 1.534(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37 1.0000 . ?
C36 C34 1.526(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 C34 1.527(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34 1.0000 . ?
C33 C31 1.526(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C31 1.530(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C49 C50 1.514(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48 C47 1.386(3) . ?
C48 C43 1.399(3) . ?
C48 H48 0.9500 . ?
C47 C46 1.376(4) . ?
C47 H47 0.9500 . ?
C46 C45 1.375(4) . ?
C46 H46 0.9500 . ?
C45 C44 1.394(3) . ?
C45 H45 0.9500 . ?
C44 C43 1.388(3) . ?
C44 H44 0.9500 . ?
C43 C42 1.502(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C50 C55 1.388(3) . ?
C50 C51 1.391(3) . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.395(3) . ?
C56 C61 1.405(3) . ?
C57 C58 1.390(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.396(3) . ?
C60 H60 0.9500 . ?
C62 C63 1.400(3) . ?
C62 C67 1.403(3) . ?
C63 C64 1.382(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(3) . ?
C66 H66 0.9500 . ?
C68 C69 1.526(3) . ?
C68 C70 1.532(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.525(3) . ?
C71 C73 1.528(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.526(3) . ?
C74 C75 1.527(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.527(3) . ?
C77 C78 1.528(3) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 115.51(13) . . ?
N1 C1 H1A 108.4 . . ?
P1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
P1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C15 C10 C11 118.58(18) . . ?
C15 C10 C9 122.79(17) . . ?
C11 C10 C9 118.58(17) . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 120.30(19) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
P1 Co1 P3 84.580(18) . . ?
P1 Co1 P2 84.823(18) . . ?
P3 Co1 P2 156.23(2) . . ?
P1 Co1 Cl2 165.60(2) . . ?
P3 Co1 Cl2 91.979(18) . . ?
P2 Co1 Cl2 93.032(18) . . ?
P1 Co1 Cl1 97.855(18) . . ?
P3 Co1 Cl1 100.605(18) . . ?
P2 Co1 Cl1 101.885(18) . . ?
Cl2 Co1 Cl1 96.520(19) . . ?
C16 P1 C22 112.44(8) . . ?
C16 P1 C1 99.93(8) . . ?
C22 P1 C1 105.47(8) . . ?
C16 P1 Co1 113.93(6) . . ?
C22 P1 Co1 111.13(6) . . ?
C1 P1 Co1 113.18(6) . . ?
C1 N1 C9 108.28(14) . . ?
C1 N1 C2 110.45(15) . . ?
C9 N1 C2 109.94(14) . . ?
N1 C2 C3 113.82(15) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
P4 Co2 P5 85.456(18) . . ?
P4 Co2 P6 84.754(18) . . ?
P5 Co2 P6 155.92(2) . . ?
P4 Co2 Cl4 167.20(2) . . ?
P5 Co2 Cl4 92.068(18) . . ?
P6 Co2 Cl4 92.636(18) . . ?
P4 Co2 Cl3 98.017(18) . . ?
P5 Co2 Cl3 101.263(18) . . ?
P6 Co2 Cl3 101.859(18) . . ?
Cl4 Co2 Cl3 94.781(18) . . ?
C27 P2 C34 104.41(8) . . ?
C27 P2 C37 105.41(9) . . ?
C34 P2 C37 103.83(9) . . ?
C27 P2 Co1 107.57(6) . . ?
C34 P2 Co1 122.05(6) . . ?
C37 P2 Co1 112.22(6) . . ?
C49 N2 C41 108.80(15) . . ?
C49 N2 C42 110.14(15) . . ?
C41 N2 C42 110.09(16) . . ?
C8 C3 C4 117.93(19) . . ?
C8 C3 C2 121.19(18) . . ?
C4 C3 C2 120.85(18) . . ?
C21 P3 C28 104.66(8) . . ?
C21 P3 C31 102.14(8) . . ?
C28 P3 C31 106.44(8) . . ?
C21 P3 Co1 110.28(6) . . ?
C28 P3 Co1 123.14(6) . . ?
C31 P3 Co1 108.18(6) . . ?
C62 P4 C56 112.85(8) . . ?
C62 P4 C41 102.32(9) . . ?
C56 P4 C41 103.58(8) . . ?
C62 P4 Co2 112.76(6) . . ?
C56 P4 Co2 111.74(6) . . ?
C41 P4 Co2 112.89(6) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C67 P5 C71 103.99(9) . . ?
C67 P5 C68 103.27(9) . . ?
C71 P5 C68 106.27(8) . . ?
C67 P5 Co2 109.26(6) . . ?
C71 P5 Co2 120.91(6) . . ?
C68 P5 Co2 111.53(6) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C61 P6 C77 105.43(9) . . ?
C61 P6 C74 103.85(9) . . ?
C77 P6 C74 105.70(9) . . ?
C61 P6 Co2 108.82(6) . . ?
C77 P6 Co2 122.54(6) . . ?
C74 P6 Co2 108.97(6) . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.78(19) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
N1 C9 C10 115.55(16) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C23 C22 C27 120.25(16) . . ?
C23 C22 P1 125.95(14) . . ?
C27 C22 P1 113.22(13) . . ?
C20 C21 C16 119.31(16) . . ?
C20 C21 P3 124.45(13) . . ?
C16 C21 P3 116.21(13) . . ?
C19 C20 C21 120.21(17) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C19 C18 120.23(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C18 C19 120.45(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C17 C16 119.70(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C16 C21 120.00(16) . . ?
C17 C16 P1 125.91(14) . . ?
C21 C16 P1 113.32(13) . . ?
C24 C23 C22 119.55(18) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C26 C25 C24 120.40(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C23 C24 C25 120.38(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C26 C27 120.15(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 119.06(17) . . ?
C26 C27 P2 124.13(14) . . ?
C22 C27 P2 116.80(13) . . ?
C29 C28 C30 111.60(17) . . ?
C29 C28 P3 110.33(13) . . ?
C30 C28 P3 110.02(13) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
P3 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C37 C38 109.69(17) . . ?
C39 C37 P2 110.78(13) . . ?
C38 C37 P2 116.76(14) . . ?
C39 C37 H37 106.3 . . ?
C38 C37 H37 106.3 . . ?
P2 C37 H37 106.3 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C34 C35 111.18(17) . . ?
C36 C34 P2 111.84(13) . . ?
C35 C34 P2 108.94(14) . . ?
C36 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
P2 C34 H34 108.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C31 C32 110.61(17) . . ?
C33 C31 P3 115.50(13) . . ?
C32 C31 P3 108.99(13) . . ?
C33 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
P3 C31 H31 107.1 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C49 C50 116.10(16) . . ?
N2 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
N2 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C47 C48 C43 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C43 C44 C45 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C43 C48 118.4(2) . . ?
C44 C43 C42 121.1(2) . . ?
C48 C43 C42 120.44(19) . . ?
N2 C42 C43 112.79(15) . . ?
N2 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
N2 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N2 C41 P4 115.72(13) . . ?
N2 C41 H41A 108.4 . . ?
P4 C41 H41A 108.4 . . ?
N2 C41 H41B 108.4 . . ?
P4 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C55 C50 C51 118.7(2) . . ?
C55 C50 C49 123.53(17) . . ?
C51 C50 C49 117.60(18) . . ?
C52 C51 C50 120.8(2) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 119.3(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C50 120.3(2) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C61 119.97(17) . . ?
C57 C56 P4 126.03(14) . . ?
C61 C56 P4 113.09(13) . . ?
C58 C57 C56 119.57(18) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.69(19) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 119.92(19) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.09(19) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 119.41(17) . . ?
C60 C61 P6 124.28(14) . . ?
C56 C61 P6 116.31(13) . . ?
C63 C62 C67 119.62(16) . . ?
C63 C62 P4 126.20(14) . . ?
C67 C62 P4 113.92(13) . . ?
C64 C63 C62 119.90(18) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.68(18) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 120.04(19) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.16(19) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C62 119.54(17) . . ?
C66 C67 P5 123.24(15) . . ?
C62 C67 P5 117.18(13) . . ?
C69 C68 C70 110.02(16) . . ?
C69 C68 P5 116.01(13) . . ?
C70 C68 P5 110.10(13) . . ?
C69 C68 H68 106.7 . . ?
C70 C68 H68 106.7 . . ?
P5 C68 H68 106.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C73 111.69(17) . . ?
C72 C71 P5 111.01(14) . . ?
C73 C71 P5 109.80(13) . . ?
C72 C71 H71 108.1 . . ?
C73 C71 H71 108.1 . . ?
P5 C71 H71 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 110.86(17) . . ?
C76 C74 P6 116.60(15) . . ?
C75 C74 P6 108.92(13) . . ?
C76 C74 H74 106.6 . . ?
C75 C74 H74 106.6 . . ?
P6 C74 H74 106.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C78 111.47(17) . . ?
C79 C77 P6 111.49(13) . . ?
C78 C77 P6 108.28(13) . . ?
C79 C77 H77 108.5 . . ?
C78 C77 H77 108.5 . . ?
P6 C77 H77 108.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C11 C10 C15 0.5(3) . . . . ?
C12 C11 C10 C9 178.0(2) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C10 1.1(4) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C9 C10 C15 C14 -178.8(2) . . . . ?
N1 C1 P1 C16 -74.80(14) . . . . ?
N1 C1 P1 C22 41.98(15) . . . . ?
N1 C1 P1 Co1 163.67(11) . . . . ?
P1 C1 N1 C9 -95.54(16) . . . . ?
P1 C1 N1 C2 144.02(13) . . . . ?
C1 N1 C2 C3 -73.1(2) . . . . ?
C9 N1 C2 C3 167.50(16) . . . . ?
N1 C2 C3 C8 -86.8(2) . . . . ?
N1 C2 C3 C4 95.5(2) . . . . ?
C8 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C5 177.96(18) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C3 -1.2(3) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
C2 C3 C8 C7 -177.03(18) . . . . ?
C1 N1 C9 C10 169.48(16) . . . . ?
C2 N1 C9 C10 -69.8(2) . . . . ?
C15 C10 C9 N1 -20.8(3) . . . . ?
C11 C10 C9 N1 161.80(18) . . . . ?
C16 P1 C22 C23 32.88(19) . . . . ?
C1 P1 C22 C23 -75.04(18) . . . . ?
Co1 P1 C22 C23 161.94(15) . . . . ?
C16 P1 C22 C27 -155.82(13) . . . . ?
C1 P1 C22 C27 96.25(14) . . . . ?
Co1 P1 C22 C27 -26.76(14) . . . . ?
C28 P3 C21 C20 -40.54(18) . . . . ?
C31 P3 C21 C20 70.28(17) . . . . ?
Co1 P3 C21 C20 -174.90(14) . . . . ?
C28 P3 C21 C16 141.46(14) . . . . ?
C31 P3 C21 C16 -107.72(14) . . . . ?
Co1 P3 C21 C16 7.10(15) . . . . ?
C16 C21 C20 C19 2.8(3) . . . . ?
P3 C21 C20 C19 -175.11(15) . . . . ?
C21 C20 C19 C18 -0.8(3) . . . . ?
C20 C19 C18 C17 -2.2(3) . . . . ?
C19 C18 C17 C16 3.2(3) . . . . ?
C18 C17 C16 C21 -1.1(3) . . . . ?
C18 C17 C16 P1 -170.39(14) . . . . ?
C20 C21 C16 C17 -1.9(3) . . . . ?
P3 C21 C16 C17 176.26(14) . . . . ?
C20 C21 C16 P1 168.68(14) . . . . ?
P3 C21 C16 P1 -13.21(18) . . . . ?
C22 P1 C16 C17 -48.08(18) . . . . ?
C1 P1 C16 C17 63.34(18) . . . . ?
Co1 P1 C16 C17 -175.67(14) . . . . ?
C22 P1 C16 C21 142.05(13) . . . . ?
C1 P1 C16 C21 -106.52(14) . . . . ?
Co1 P1 C16 C21 14.46(15) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
P1 C22 C23 C24 168.96(15) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C26 C25 C24 C23 2.0(3) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C22 -4.6(3) . . . . ?
C25 C26 C27 P2 175.03(15) . . . . ?
C23 C22 C27 C26 4.9(3) . . . . ?
P1 C22 C27 C26 -166.95(14) . . . . ?
C23 C22 C27 P2 -174.76(14) . . . . ?
P1 C22 C27 P2 13.39(18) . . . . ?
C34 P2 C27 C26 53.66(18) . . . . ?
C37 P2 C27 C26 -55.43(18) . . . . ?
Co1 P2 C27 C26 -175.34(14) . . . . ?
C34 P2 C27 C22 -126.71(14) . . . . ?
C37 P2 C27 C22 124.20(14) . . . . ?
Co1 P2 C27 C22 4.29(15) . . . . ?
C21 P3 C28 C29 -59.21(15) . . . . ?
C31 P3 C28 C29 -166.89(13) . . . . ?
Co1 P3 C28 C29 67.57(14) . . . . ?
C21 P3 C28 C30 177.23(14) . . . . ?
C31 P3 C28 C30 69.55(15) . . . . ?
Co1 P3 C28 C30 -55.98(16) . . . . ?
C27 P2 C37 C39 -65.05(16) . . . . ?
C34 P2 C37 C39 -174.55(15) . . . . ?
Co1 P2 C37 C39 51.75(16) . . . . ?
C27 P2 C37 C38 61.45(18) . . . . ?
C34 P2 C37 C38 -48.05(18) . . . . ?
Co1 P2 C37 C38 178.25(14) . . . . ?
C27 P2 C34 C36 58.89(16) . . . . ?
C37 P2 C34 C36 169.12(15) . . . . ?
Co1 P2 C34 C36 -63.02(16) . . . . ?
C27 P2 C34 C35 -177.81(13) . . . . ?
C37 P2 C34 C35 -67.57(15) . . . . ?
Co1 P2 C34 C35 60.28(15) . . . . ?
C21 P3 C31 C33 -70.47(17) . . . . ?
C28 P3 C31 C33 39.00(18) . . . . ?
Co1 P3 C31 C33 173.18(14) . . . . ?
C21 P3 C31 C32 54.74(15) . . . . ?
C28 P3 C31 C32 164.21(13) . . . . ?
Co1 P3 C31 C32 -61.61(14) . . . . ?
C41 N2 C49 C50 164.98(16) . . . . ?
C42 N2 C49 C50 -74.3(2) . . . . ?
C43 C48 C47 C46 -1.0(3) . . . . ?
C48 C47 C46 C45 -0.5(3) . . . . ?
C47 C46 C45 C44 1.6(3) . . . . ?
C46 C45 C44 C43 -1.3(3) . . . . ?
C45 C44 C43 C48 -0.1(3) . . . . ?
C45 C44 C43 C42 179.86(18) . . . . ?
C47 C48 C43 C44 1.3(3) . . . . ?
C47 C48 C43 C42 -178.70(18) . . . . ?
C49 N2 C42 C43 169.59(17) . . . . ?
C41 N2 C42 C43 -70.4(2) . . . . ?
C44 C43 C42 N2 102.6(2) . . . . ?
C48 C43 C42 N2 -77.4(2) . . . . ?
C49 N2 C41 P4 -94.77(17) . . . . ?
C42 N2 C41 P4 144.46(14) . . . . ?
C62 P4 C41 N2 -79.84(15) . . . . ?
C56 P4 C41 N2 37.66(16) . . . . ?
Co2 P4 C41 N2 158.69(12) . . . . ?
N2 C49 C50 C55 -12.5(3) . . . . ?
N2 C49 C50 C51 172.00(18) . . . . ?
C55 C50 C51 C52 0.2(3) . . . . ?
C49 C50 C51 C52 175.9(2) . . . . ?
C50 C51 C52 C53 1.1(3) . . . . ?
C51 C52 C53 C54 -1.3(4) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C50 1.2(4) . . . . ?
C51 C50 C55 C54 -1.3(3) . . . . ?
C49 C50 C55 C54 -176.8(2) . . . . ?
C62 P4 C56 C57 36.70(19) . . . . ?
C41 P4 C56 C57 -73.18(18) . . . . ?
Co2 P4 C56 C57 165.01(15) . . . . ?
C62 P4 C56 C61 -154.26(13) . . . . ?
C41 P4 C56 C61 95.86(14) . . . . ?
Co2 P4 C56 C61 -25.95(15) . . . . ?
C61 C56 C57 C58 -3.3(3) . . . . ?
P4 C56 C57 C58 165.03(16) . . . . ?
C56 C57 C58 C59 -2.1(3) . . . . ?
C57 C58 C59 C60 4.4(3) . . . . ?
C58 C59 C60 C61 -1.2(3) . . . . ?
C59 C60 C61 C56 -4.1(3) . . . . ?
C59 C60 C61 P6 175.49(17) . . . . ?
C57 C56 C61 C60 6.4(3) . . . . ?
P4 C56 C61 C60 -163.36(15) . . . . ?
C57 C56 C61 P6 -173.25(15) . . . . ?
P4 C56 C61 P6 16.97(18) . . . . ?
C77 P6 C61 C60 45.26(19) . . . . ?
C74 P6 C61 C60 -65.66(19) . . . . ?
Co2 P6 C61 C60 178.39(15) . . . . ?
C77 P6 C61 C56 -135.09(15) . . . . ?
C74 P6 C61 C56 113.99(15) . . . . ?
Co2 P6 C61 C56 -1.96(16) . . . . ?
C56 P4 C62 C63 -45.39(19) . . . . ?
C41 P4 C62 C63 65.27(18) . . . . ?
Co2 P4 C62 C63 -173.17(14) . . . . ?
C56 P4 C62 C67 140.54(13) . . . . ?
C41 P4 C62 C67 -108.80(14) . . . . ?
Co2 P4 C62 C67 12.76(15) . . . . ?
C67 C62 C63 C64 -2.3(3) . . . . ?
P4 C62 C63 C64 -176.04(15) . . . . ?
C62 C63 C64 C65 1.0(3) . . . . ?
C63 C64 C65 C66 1.4(3) . . . . ?
C64 C65 C66 C67 -2.6(3) . . . . ?
C65 C66 C67 C62 1.3(3) . . . . ?
C65 C66 C67 P5 -176.27(16) . . . . ?
C63 C62 C67 C66 1.1(3) . . . . ?
P4 C62 C67 C66 175.59(15) . . . . ?
C63 C62 C67 P5 178.83(14) . . . . ?
P4 C62 C67 P5 -6.67(19) . . . . ?
C71 P5 C67 C66 -53.65(19) . . . . ?
C68 P5 C67 C66 57.17(19) . . . . ?
Co2 P5 C67 C66 175.97(15) . . . . ?
C71 P5 C67 C62 128.69(15) . . . . ?
C68 P5 C67 C62 -120.49(15) . . . . ?
Co2 P5 C67 C62 -1.68(16) . . . . ?
C67 P5 C68 C69 -84.01(16) . . . . ?
C71 P5 C68 C69 25.12(17) . . . . ?
Co2 P5 C68 C69 158.77(13) . . . . ?
C67 P5 C68 C70 41.74(15) . . . . ?
C71 P5 C68 C70 150.86(13) . . . . ?
Co2 P5 C68 C70 -75.48(13) . . . . ?
C67 P5 C71 C72 -54.02(16) . . . . ?
C68 P5 C71 C72 -162.63(14) . . . . ?
Co2 P5 C71 C72 69.03(16) . . . . ?
C67 P5 C71 C73 -178.01(13) . . . . ?
C68 P5 C71 C73 73.38(15) . . . . ?
Co2 P5 C71 C73 -54.95(15) . . . . ?
C61 P6 C74 C76 63.08(18) . . . . ?
C77 P6 C74 C76 -47.64(18) . . . . ?
Co2 P6 C74 C76 178.93(15) . . . . ?
C61 P6 C74 C75 -63.27(15) . . . . ?
C77 P6 C74 C75 -173.99(14) . . . . ?
Co2 P6 C74 C75 52.58(14) . . . . ?
C61 P6 C77 C79 55.61(16) . . . . ?
C74 P6 C77 C79 165.20(14) . . . . ?
Co2 P6 C77 C79 -69.36(15) . . . . ?
C61 P6 C77 C78 178.58(14) . . . . ?
C74 P6 C77 C78 -71.82(15) . . . . ?
Co2 P6 C77 C78 53.62(16) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.051


