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

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

data_kub_dws01_0m
_audit_block_doi                 10.5517/ccdc.csd.cc13b3yh
_database_code_depnum_ccdc_archive 'CCDC 1022626'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic5021725 2014
_audit_update_record             
;
2014-09-02 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (PCNCP)CoBr2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23.25 H43.50 Br2 Cl0.50 Co N P2'
_chemical_formula_weight         635.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0654(3)
_cell_length_b                   15.2061(5)
_cell_length_c                   15.6909(5)
_cell_angle_alpha                94.7370(10)
_cell_angle_beta                 91.7490(10)
_cell_angle_gamma                99.8640(10)
_cell_volume                     2823.60(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_T_max  0.4208
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'doubly curved mirrors'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38277
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         26.42
_reflns_number_total             11491
_reflns_number_gt                10283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0325P)²+4.5855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11491
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38724(3) 0.10829(2) 0.24516(2) 0.00872(7) Uani 1 1 d . . .
Co2A Co 0.84640(3) 0.69972(2) 0.26600(2) 0.00937(7) Uani 1 1 d . . .
Br1 Br 0.36164(2) -0.055326(16) 0.247538(15) 0.01245(6) Uani 1 1 d . . .
Br2 Br 0.32174(2) 0.126156(18) 0.098671(15) 0.01779(7) Uani 1 1 d . . .
Br3 Br 0.84022(2) 0.841948(17) 0.352647(15) 0.01413(6) Uani 1 1 d . . .
Br4 Br 0.75936(2) 0.578058(19) 0.348897(19) 0.02403(7) Uani 1 1 d . . .
P1 P 0.59261(5) 0.14726(4) 0.22796(4) 0.01111(13) Uani 1 1 d . . .
P2 P 0.23684(5) 0.16262(4) 0.32494(4) 0.00986(12) Uani 1 1 d . . .
P3 P 0.70184(5) 0.69193(4) 0.14787(4) 0.00928(12) Uani 1 1 d . . .
P4 P 1.03835(5) 0.66741(4) 0.27511(4) 0.00952(12) Uani 1 1 d . . .
N1 N 0.46302(17) 0.12736(13) 0.37978(13) 0.0106(4) Uani 1 1 d . . .
N2 N 0.93477(16) 0.78949(13) 0.17105(12) 0.0089(4) Uani 1 1 d . . .
C1 C 0.3055(2) 0.19635(17) 0.43105(16) 0.0144(5) Uani 1 1 d . . .
H1A H 0.3316 0.2620 0.4367 0.017 Uiso 1 1 calc R . .
H1B H 0.2498 0.1822 0.4751 0.017 Uiso 1 1 calc R . .
C2 C 0.4043(2) 0.15064(16) 0.44743(15) 0.0127(5) Uani 1 1 d . . .
C3 C 0.4395(2) 0.14129(18) 0.53105(16) 0.0182(5) Uani 1 1 d . . .
H3A H 0.3946 0.1542 0.5776 0.022 Uiso 1 1 calc R . .
C4 C 0.5408(2) 0.11298(18) 0.54516(17) 0.0199(6) Uani 1 1 d . . .
H4A H 0.5661 0.1055 0.6016 0.024 Uiso 1 1 calc R . .
C5 C 0.6049(2) 0.09573(18) 0.47657(17) 0.0176(5) Uani 1 1 d . . .
H5A H 0.6764 0.0790 0.4854 0.021 Uiso 1 1 calc R . .
C6 C 0.5638(2) 0.10298(16) 0.39452(16) 0.0120(5) Uani 1 1 d . . .
C7 C 0.6323(2) 0.08672(17) 0.31784(16) 0.0140(5) Uani 1 1 d . . .
H7A H 0.6204 0.0217 0.2999 0.017 Uiso 1 1 calc R . .
H7B H 0.7133 0.1068 0.3337 0.017 Uiso 1 1 calc R . .
C8 C 0.6649(2) 0.26706(17) 0.25330(18) 0.0175(5) Uani 1 1 d . . .
C9 C 0.7940(2) 0.2815(2) 0.2524(2) 0.0295(7) Uani 1 1 d . . .
H9A H 0.8252 0.3433 0.2743 0.044 Uiso 1 1 calc R . .
H9B H 0.8169 0.2703 0.1937 0.044 Uiso 1 1 calc R . .
H9C H 0.8222 0.2400 0.2888 0.044 Uiso 1 1 calc R . .
C10 C 0.6330(2) 0.30033(18) 0.34281(18) 0.0219(6) Uani 1 1 d . . .
H10A H 0.6653 0.3640 0.3549 0.033 Uiso 1 1 calc R . .
H10B H 0.6626 0.2659 0.3856 0.033 Uiso 1 1 calc R . .
H10C H 0.5508 0.2923 0.3450 0.033 Uiso 1 1 calc R . .
C11 C 0.6190(2) 0.32541(19) 0.18955(19) 0.0240(6) Uani 1 1 d . . .
H11A H 0.6456 0.3889 0.2080 0.036 Uiso 1 1 calc R . .
H11B H 0.5365 0.3130 0.1876 0.036 Uiso 1 1 calc R . .
H11C H 0.6456 0.3115 0.1325 0.036 Uiso 1 1 calc R . .
C12 C 0.6565(2) 0.09134(19) 0.13459(17) 0.0180(5) Uani 1 1 d . . .
C13 C 0.7757(2) 0.0725(2) 0.1550(2) 0.0270(7) Uani 1 1 d . . .
H13A H 0.8005 0.0380 0.1058 0.041 Uiso 1 1 calc R . .
H13B H 0.7743 0.0381 0.2052 0.041 Uiso 1 1 calc R . .
H13C H 0.8280 0.1294 0.1669 0.041 Uiso 1 1 calc R . .
C14 C 0.5793(2) 0.00087(19) 0.11067(18) 0.0205(6) Uani 1 1 d . . .
H14A H 0.6096 -0.0310 0.0624 0.031 Uiso 1 1 calc R . .
H14B H 0.5037 0.0110 0.0944 0.031 Uiso 1 1 calc R . .
H14C H 0.5752 -0.0351 0.1599 0.031 Uiso 1 1 calc R . .
C15 C 0.6568(3) 0.1462(2) 0.05678(19) 0.0270(7) Uani 1 1 d . . .
H15A H 0.6707 0.1093 0.0053 0.041 Uiso 1 1 calc R . .
H15B H 0.7162 0.1992 0.0656 0.041 Uiso 1 1 calc R . .
H15C H 0.5836 0.1651 0.0497 0.041 Uiso 1 1 calc R . .
C16 C 0.1937(2) 0.26884(17) 0.29336(17) 0.0170(5) Uani 1 1 d . . .
C17 C 0.1087(2) 0.2483(2) 0.21685(18) 0.0228(6) Uani 1 1 d . . .
H17A H 0.0965 0.3045 0.1949 0.034 Uiso 1 1 calc R . .
H17B H 0.0372 0.2159 0.2350 0.034 Uiso 1 1 calc R . .
H17C H 0.1380 0.2114 0.1717 0.034 Uiso 1 1 calc R . .
C18 C 0.3024(2) 0.32577(19) 0.2649(2) 0.0235(6) Uani 1 1 d . . .
H18A H 0.2864 0.3836 0.2495 0.035 Uiso 1 1 calc R . .
H18B H 0.3303 0.2942 0.2153 0.035 Uiso 1 1 calc R . .
H18C H 0.3597 0.3357 0.3120 0.035 Uiso 1 1 calc R . .
C19 C 0.1459(3) 0.32257(19) 0.36632(19) 0.0237(6) Uani 1 1 d . . .
H19A H 0.1303 0.3788 0.3464 0.036 Uiso 1 1 calc R . .
H19B H 0.2009 0.3358 0.4149 0.036 Uiso 1 1 calc R . .
H19C H 0.0760 0.2874 0.3842 0.036 Uiso 1 1 calc R . .
C20 C 0.1119(2) 0.07567(17) 0.34412(16) 0.0132(5) Uani 1 1 d . . .
C21 C 0.0689(2) 0.02550(18) 0.25724(17) 0.0177(5) Uani 1 1 d . . .
H21A H 0.0071 -0.0234 0.2659 0.026 Uiso 1 1 calc R . .
H21B H 0.1303 0.0009 0.2300 0.026 Uiso 1 1 calc R . .
H21C H 0.0418 0.0670 0.2204 0.026 Uiso 1 1 calc R . .
C22 C 0.0157(2) 0.11185(18) 0.38943(18) 0.0187(5) Uani 1 1 d . . .
H22A H -0.0427 0.0617 0.4011 0.028 Uiso 1 1 calc R . .
H22B H -0.0165 0.1509 0.3526 0.028 Uiso 1 1 calc R . .
H22C H 0.0450 0.1461 0.4435 0.028 Uiso 1 1 calc R . .
C23 C 0.1542(2) 0.00980(17) 0.40152(17) 0.0165(5) Uani 1 1 d . . .
H23A H 0.0940 -0.0415 0.4061 0.025 Uiso 1 1 calc R . .
H23B H 0.1761 0.0401 0.4586 0.025 Uiso 1 1 calc R . .
H23C H 0.2194 -0.0111 0.3763 0.025 Uiso 1 1 calc R . .
C24 C 1.1147(2) 0.76925(16) 0.23493(16) 0.0117(5) Uani 1 1 d . . .
H24A H 1.1348 0.8159 0.2834 0.014 Uiso 1 1 calc R . .
H24B H 1.1856 0.7562 0.2108 0.014 Uiso 1 1 calc R . .
C25 C 1.0479(2) 0.80516(16) 0.16730(15) 0.0107(5) Uani 1 1 d . . .
C26 C 1.1027(2) 0.85587(17) 0.10632(16) 0.0146(5) Uani 1 1 d . . .
H26A H 1.1824 0.8646 0.1039 0.018 Uiso 1 1 calc R . .
C27 C 1.0389(2) 0.89339(17) 0.04924(16) 0.0157(5) Uani 1 1 d . . .
H27A H 1.0744 0.9282 0.0069 0.019 Uiso 1 1 calc R . .
C28 C 0.9226(2) 0.87986(17) 0.05420(16) 0.0142(5) Uani 1 1 d . . .
H28A H 0.8778 0.9061 0.0161 0.017 Uiso 1 1 calc R . .
C29 C 0.8732(2) 0.82742(16) 0.11567(15) 0.0103(5) Uani 1 1 d . . .
C30 C 0.7466(2) 0.80771(16) 0.12160(15) 0.0115(5) Uani 1 1 d . . .
H30A H 0.7100 0.8164 0.0663 0.014 Uiso 1 1 calc R . .
H30B H 0.7232 0.8497 0.1664 0.014 Uiso 1 1 calc R . .
C31 C 0.7007(2) 0.62142(17) 0.04271(16) 0.0129(5) Uani 1 1 d . . .
C32 C 0.7090(2) 0.52556(17) 0.06264(17) 0.0165(5) Uani 1 1 d . . .
H32A H 0.7098 0.4879 0.0090 0.025 Uiso 1 1 calc R . .
H32B H 0.6439 0.5014 0.0947 0.025 Uiso 1 1 calc R . .
H32C H 0.7784 0.5262 0.0969 0.025 Uiso 1 1 calc R . .
C33 C 0.5970(2) 0.61984(18) -0.01702(17) 0.0176(5) Uani 1 1 d . . .
H33A H 0.6068 0.5876 -0.0722 0.026 Uiso 1 1 calc R . .
H33B H 0.5883 0.6814 -0.0258 0.026 Uiso 1 1 calc R . .
H33C H 0.5297 0.5895 0.0089 0.026 Uiso 1 1 calc R . .
C34 C 0.8033(2) 0.65951(17) -0.00735(16) 0.0147(5) Uani 1 1 d . . .
H34A H 0.8117 0.6168 -0.0560 0.022 Uiso 1 1 calc R . .
H34B H 0.8713 0.6695 0.0304 0.022 Uiso 1 1 calc R . .
H34C H 0.7921 0.7165 -0.0283 0.022 Uiso 1 1 calc R . .
C35 C 0.5540(2) 0.68794(17) 0.18438(16) 0.0131(5) Uani 1 1 d . . .
C36 C 0.5630(2) 0.73963(19) 0.27316(17) 0.0173(5) Uani 1 1 d . . .
H36A H 0.4878 0.7361 0.2959 0.026 Uiso 1 1 calc R . .
H36B H 0.5959 0.8025 0.2686 0.026 Uiso 1 1 calc R . .
H36C H 0.6110 0.7133 0.3117 0.026 Uiso 1 1 calc R . .
C37 C 0.5036(2) 0.58976(18) 0.19494(18) 0.0183(5) Uani 1 1 d . . .
H37A H 0.4328 0.5872 0.2245 0.027 Uiso 1 1 calc R . .
H37B H 0.5568 0.5631 0.2286 0.027 Uiso 1 1 calc R . .
H37C H 0.4889 0.5564 0.1384 0.027 Uiso 1 1 calc R . .
C38 C 0.4763(2) 0.73105(18) 0.12666(18) 0.0187(5) Uani 1 1 d . . .
H38A H 0.4072 0.7372 0.1561 0.028 Uiso 1 1 calc R . .
H38B H 0.4571 0.6930 0.0730 0.028 Uiso 1 1 calc R . .
H38C H 0.5152 0.7903 0.1142 0.028 Uiso 1 1 calc R . .
C39 C 1.1076(2) 0.66839(17) 0.38477(16) 0.0140(5) Uani 1 1 d . . .
C40 C 1.0561(2) 0.73475(19) 0.44355(17) 0.0198(6) Uani 1 1 d . . .
H40A H 1.0899 0.7383 0.5016 0.030 Uiso 1 1 calc R . .
H40B H 0.9746 0.7143 0.4447 0.030 Uiso 1 1 calc R . .
H40C H 1.0707 0.7941 0.4219 0.030 Uiso 1 1 calc R . .
C41 C 1.0791(2) 0.57590(19) 0.41917(18) 0.0214(6) Uani 1 1 d . . .
H41A H 1.1052 0.5801 0.4794 0.032 Uiso 1 1 calc R . .
H41B H 1.1164 0.5331 0.3857 0.032 Uiso 1 1 calc R . .
H41C H 0.9974 0.5554 0.4144 0.032 Uiso 1 1 calc R . .
C42 C 1.2358(2) 0.69977(19) 0.38762(18) 0.0193(6) Uani 1 1 d . . .
H42A H 1.2661 0.7016 0.4465 0.029 Uiso 1 1 calc R . .
H42B H 1.2527 0.7597 0.3675 0.029 Uiso 1 1 calc R . .
H42C H 1.2704 0.6579 0.3506 0.029 Uiso 1 1 calc R . .
C43 C 1.0726(2) 0.57283(17) 0.20125(17) 0.0148(5) Uani 1 1 d . . .
C44 C 0.9912(2) 0.48684(18) 0.21614(19) 0.0211(6) Uani 1 1 d . . .
H44A H 1.0012 0.4388 0.1730 0.032 Uiso 1 1 calc R . .
H44B H 0.9135 0.4976 0.2116 0.032 Uiso 1 1 calc R . .
H44C H 1.0068 0.4691 0.2733 0.032 Uiso 1 1 calc R . .
C45 C 1.0512(2) 0.59544(19) 0.10981(17) 0.0205(6) Uani 1 1 d . . .
H45A H 1.0614 0.5450 0.0695 0.031 Uiso 1 1 calc R . .
H45B H 1.1044 0.6490 0.0983 0.031 Uiso 1 1 calc R . .
H45C H 0.9740 0.6068 0.1029 0.031 Uiso 1 1 calc R . .
C46 C 1.1949(2) 0.55844(19) 0.21067(19) 0.0204(6) Uani 1 1 d . . .
H46A H 1.2089 0.5134 0.1658 0.031 Uiso 1 1 calc R . .
H46B H 1.2081 0.5376 0.2669 0.031 Uiso 1 1 calc R . .
H46C H 1.2459 0.6151 0.2053 0.031 Uiso 1 1 calc R . .
C47 C 0.4866(13) 0.4804(10) 0.4862(10) 0.085(4) Uiso 0.50 1 d P A -1
H47A H 0.4833 0.5225 0.5373 0.102 Uiso 0.50 1 calc PR A -1
H47B H 0.5563 0.5066 0.4593 0.102 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.5348(2) 0.4087(2) 0.53161(19) 0.0827(6) Uani 0.50 1 d P A -1
Cl2 Cl 0.4102(2) 0.5120(2) 0.43311(19) 0.0827(6) Uani 0.50 1 d P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.252(2) . ?
Co1 P2 2.4543(7) . ?
Co1 Br1 2.4576(4) . ?
Co1 Br2 2.4591(4) . ?
Co1 P1 2.4755(7) . ?
Co2A N2 2.270(2) . ?
Co2A P4 2.4508(7) . ?
Co2A Br4 2.4561(4) . ?
Co2A Br3 2.4713(4) . ?
Co2A P3 2.4875(7) . ?
P1 C7 1.841(3) . ?
P1 C12 1.884(3) . ?
P1 C8 1.885(3) . ?
P2 C1 1.830(3) . ?
P2 C20 1.877(3) . ?
P2 C16 1.879(3) . ?
P3 C30 1.835(2) . ?
P3 C35 1.883(2) . ?
P3 C31 1.890(2) . ?
P4 C24 1.831(2) . ?
P4 C43 1.882(3) . ?
P4 C39 1.888(3) . ?
N1 C6 1.349(3) . ?
N1 C2 1.351(3) . ?
N2 C25 1.348(3) . ?
N2 C29 1.353(3) . ?
C1 C2 1.505(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.393(4) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.536(4) . ?
C8 C10 1.536(4) . ?
C8 C11 1.541(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.534(4) . ?
C12 C14 1.535(4) . ?
C12 C13 1.544(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.531(4) . ?
C16 C19 1.536(4) . ?
C16 C18 1.543(4) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.536(3) . ?
C20 C21 1.536(3) . ?
C20 C23 1.540(4) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.506(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.391(3) . ?
C26 C27 1.383(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.513(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.535(3) . ?
C31 C33 1.536(3) . ?
C31 C34 1.541(3) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.533(3) . ?
C35 C37 1.537(4) . ?
C35 C38 1.545(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.534(4) . ?
C39 C41 1.536(4) . ?
C39 C42 1.537(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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 1.527(4) . ?
C43 C46 1.533(3) . ?
C43 C44 1.534(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Cl2 1.396(17) . ?
C47 Cl1 1.535(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P2 78.59(5) . . ?
N1 Co1 Br1 90.70(5) . . ?
P2 Co1 Br1 108.453(19) . . ?
N1 Co1 Br2 166.25(5) . . ?
P2 Co1 Br2 99.454(19) . . ?
Br1 Co1 Br2 102.751(14) . . ?
N1 Co1 P1 75.43(5) . . ?
P2 Co1 P1 140.14(2) . . ?
Br1 Co1 P1 101.615(19) . . ?
Br2 Co1 P1 98.753(19) . . ?
N2 Co2A P4 77.99(5) . . ?
N2 Co2A Br4 168.48(5) . . ?
P4 Co2A Br4 96.724(19) . . ?
N2 Co2A Br3 84.53(5) . . ?
P4 Co2A Br3 108.996(19) . . ?
Br4 Co2A Br3 106.925(15) . . ?
N2 Co2A P3 76.22(5) . . ?
P4 Co2A P3 134.61(2) . . ?
Br4 Co2A P3 101.277(19) . . ?
Br3 Co2A P3 104.978(19) . . ?
C7 P1 C12 102.43(12) . . ?
C7 P1 C8 105.65(12) . . ?
C12 P1 C8 111.39(12) . . ?
C7 P1 Co1 95.18(8) . . ?
C12 P1 Co1 118.88(9) . . ?
C8 P1 Co1 119.10(9) . . ?
C1 P2 C20 104.64(11) . . ?
C1 P2 C16 103.00(12) . . ?
C20 P2 C16 111.86(12) . . ?
C1 P2 Co1 102.09(8) . . ?
C20 P2 Co1 115.92(8) . . ?
C16 P2 Co1 117.00(8) . . ?
C30 P3 C35 104.74(11) . . ?
C30 P3 C31 104.71(11) . . ?
C35 P3 C31 110.22(11) . . ?
C30 P3 Co2A 95.34(8) . . ?
C35 P3 Co2A 114.31(8) . . ?
C31 P3 Co2A 123.86(8) . . ?
C24 P4 C43 104.88(12) . . ?
C24 P4 C39 102.83(11) . . ?
C43 P4 C39 110.63(11) . . ?
C24 P4 Co2A 99.51(8) . . ?
C43 P4 Co2A 117.85(8) . . ?
C39 P4 Co2A 118.16(8) . . ?
C6 N1 C2 118.7(2) . . ?
C6 N1 Co1 118.82(16) . . ?
C2 N1 Co1 121.86(16) . . ?
C25 N2 C29 118.7(2) . . ?
C25 N2 Co2A 121.63(16) . . ?
C29 N2 Co2A 119.69(15) . . ?
C2 C1 P2 112.87(17) . . ?
C2 C1 H1A 109.0 . . ?
P2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 121.7(2) . . ?
N1 C2 C1 118.0(2) . . ?
C3 C2 C1 120.0(2) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N1 C6 C5 121.9(2) . . ?
N1 C6 C7 117.2(2) . . ?
C5 C6 C7 120.9(2) . . ?
C6 C7 P1 111.15(17) . . ?
C6 C7 H7A 109.4 . . ?
P1 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
P1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C10 107.8(2) . . ?
C9 C8 C11 109.9(2) . . ?
C10 C8 C11 106.8(2) . . ?
C9 C8 P1 114.7(2) . . ?
C10 C8 P1 108.71(18) . . ?
C11 C8 P1 108.69(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C14 107.4(2) . . ?
C15 C12 C13 110.4(2) . . ?
C14 C12 C13 107.7(2) . . ?
C15 C12 P1 110.60(19) . . ?
C14 C12 P1 106.52(17) . . ?
C13 C12 P1 113.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 109.9(2) . . ?
C17 C16 C18 108.5(2) . . ?
C19 C16 C18 108.8(2) . . ?
C17 C16 P2 110.20(18) . . ?
C19 C16 P2 114.04(19) . . ?
C18 C16 P2 105.16(17) . . ?
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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.3(2) . . ?
C22 C20 C23 107.5(2) . . ?
C21 C20 C23 109.0(2) . . ?
C22 C20 P2 115.09(18) . . ?
C21 C20 P2 107.74(17) . . ?
C23 C20 P2 106.95(17) . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P4 113.02(16) . . ?
C25 C24 H24A 109.0 . . ?
P4 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
P4 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N2 C25 C26 122.2(2) . . ?
N2 C25 C24 117.4(2) . . ?
C26 C25 C24 120.3(2) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28A 120.6 . . ?
C27 C28 H28A 120.6 . . ?
N2 C29 C28 122.0(2) . . ?
N2 C29 C30 117.0(2) . . ?
C28 C29 C30 120.9(2) . . ?
C29 C30 P3 109.94(16) . . ?
C29 C30 H30A 109.7 . . ?
P3 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
P3 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C33 109.6(2) . . ?
C32 C31 C34 109.4(2) . . ?
C33 C31 C34 105.9(2) . . ?
C32 C31 P3 107.95(17) . . ?
C33 C31 P3 114.63(17) . . ?
C34 C31 P3 109.21(16) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 107.6(2) . . ?
C36 C35 C38 107.4(2) . . ?
C37 C35 C38 111.3(2) . . ?
C36 C35 P3 106.96(16) . . ?
C37 C35 P3 108.12(17) . . ?
C38 C35 P3 115.15(18) . . ?
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 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 107.7(2) . . ?
C40 C39 C42 108.3(2) . . ?
C41 C39 C42 110.3(2) . . ?
C40 C39 P4 106.12(17) . . ?
C41 C39 P4 110.72(18) . . ?
C42 C39 P4 113.45(18) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 108.2(2) . . ?
C45 C43 C44 108.2(2) . . ?
C46 C43 C44 110.4(2) . . ?
C45 C43 P4 107.10(17) . . ?
C46 C43 P4 114.14(17) . . ?
C44 C43 P4 108.55(18) . . ?
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 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl2 C47 Cl1 155.1(10) . . ?
Cl2 C47 H47A 97.6 . . ?
Cl1 C47 H47A 97.6 . . ?
Cl2 C47 H47B 97.6 . . ?
Cl1 C47 H47B 97.6 . . ?
H47A C47 H47B 103.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 P1 C7 36.02(10) . . . . ?
P2 Co1 P1 C7 86.96(9) . . . . ?
Br1 Co1 P1 C7 -51.66(8) . . . . ?
Br2 Co1 P1 C7 -156.71(8) . . . . ?
N1 Co1 P1 C12 143.28(11) . . . . ?
P2 Co1 P1 C12 -165.78(10) . . . . ?
Br1 Co1 P1 C12 55.61(10) . . . . ?
Br2 Co1 P1 C12 -49.44(10) . . . . ?
N1 Co1 P1 C8 -75.11(11) . . . . ?
P2 Co1 P1 C8 -24.17(11) . . . . ?
Br1 Co1 P1 C8 -162.78(10) . . . . ?
Br2 Co1 P1 C8 92.17(10) . . . . ?
N1 Co1 P2 C1 9.11(10) . . . . ?
Br1 Co1 P2 C1 96.00(9) . . . . ?
Br2 Co1 P2 C1 -157.05(9) . . . . ?
P1 Co1 P2 C1 -40.95(10) . . . . ?
N1 Co1 P2 C20 -103.94(10) . . . . ?
Br1 Co1 P2 C20 -17.04(9) . . . . ?
Br2 Co1 P2 C20 89.90(9) . . . . ?
P1 Co1 P2 C20 -153.99(9) . . . . ?
N1 Co1 P2 C16 120.65(11) . . . . ?
Br1 Co1 P2 C16 -152.45(10) . . . . ?
Br2 Co1 P2 C16 -45.51(10) . . . . ?
P1 Co1 P2 C16 70.60(11) . . . . ?
N2 Co2A P3 C30 -33.67(9) . . . . ?
P4 Co2A P3 C30 -90.78(8) . . . . ?
Br4 Co2A P3 C30 157.85(8) . . . . ?
Br3 Co2A P3 C30 46.71(8) . . . . ?
N2 Co2A P3 C35 -142.49(10) . . . . ?
P4 Co2A P3 C35 160.39(9) . . . . ?
Br4 Co2A P3 C35 49.02(9) . . . . ?
Br3 Co2A P3 C35 -62.12(9) . . . . ?
N2 Co2A P3 C31 78.05(11) . . . . ?
P4 Co2A P3 C31 20.93(11) . . . . ?
Br4 Co2A P3 C31 -90.44(10) . . . . ?
Br3 Co2A P3 C31 158.42(10) . . . . ?
N2 Co2A P4 C24 21.99(9) . . . . ?
Br4 Co2A P4 C24 -168.38(8) . . . . ?
Br3 Co2A P4 C24 -57.86(8) . . . . ?
P3 Co2A P4 C24 78.48(9) . . . . ?
N2 Co2A P4 C43 -90.53(11) . . . . ?
Br4 Co2A P4 C43 79.09(10) . . . . ?
Br3 Co2A P4 C43 -170.38(10) . . . . ?
P3 Co2A P4 C43 -34.04(11) . . . . ?
N2 Co2A P4 C39 132.18(11) . . . . ?
Br4 Co2A P4 C39 -58.19(9) . . . . ?
Br3 Co2A P4 C39 52.33(10) . . . . ?
P3 Co2A P4 C39 -171.33(9) . . . . ?
P2 Co1 N1 C6 175.95(18) . . . . ?
Br1 Co1 N1 C6 67.25(17) . . . . ?
Br2 Co1 N1 C6 -100.9(3) . . . . ?
P1 Co1 N1 C6 -34.57(16) . . . . ?
P2 Co1 N1 C2 5.23(17) . . . . ?
Br1 Co1 N1 C2 -103.46(18) . . . . ?
Br2 Co1 N1 C2 88.3(3) . . . . ?
P1 Co1 N1 C2 154.71(19) . . . . ?
P4 Co2A N2 C25 -12.46(16) . . . . ?
Br4 Co2A N2 C25 -76.0(3) . . . . ?
Br3 Co2A N2 C25 98.32(17) . . . . ?
P3 Co2A N2 C25 -154.78(18) . . . . ?
P4 Co2A N2 C29 166.50(17) . . . . ?
Br4 Co2A N2 C29 102.9(3) . . . . ?
Br3 Co2A N2 C29 -82.73(17) . . . . ?
P3 Co2A N2 C29 24.18(16) . . . . ?
C20 P2 C1 C2 98.83(19) . . . . ?
C16 P2 C1 C2 -144.09(18) . . . . ?
Co1 P2 C1 C2 -22.36(19) . . . . ?
C6 N1 C2 C3 -6.7(4) . . . . ?
Co1 N1 C2 C3 164.05(18) . . . . ?
C6 N1 C2 C1 167.0(2) . . . . ?
Co1 N1 C2 C1 -22.3(3) . . . . ?
P2 C1 C2 N1 30.1(3) . . . . ?
P2 C1 C2 C3 -156.1(2) . . . . ?
N1 C2 C3 C4 4.3(4) . . . . ?
C1 C2 C3 C4 -169.3(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
C2 N1 C6 C5 4.2(4) . . . . ?
Co1 N1 C6 C5 -166.82(19) . . . . ?
C2 N1 C6 C7 -173.8(2) . . . . ?
Co1 N1 C6 C7 15.2(3) . . . . ?
C4 C5 C6 N1 0.7(4) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
N1 C6 C7 P1 23.7(3) . . . . ?
C5 C6 C7 P1 -154.4(2) . . . . ?
C12 P1 C7 C6 -164.44(17) . . . . ?
C8 P1 C7 C6 78.84(19) . . . . ?
Co1 P1 C7 C6 -43.34(17) . . . . ?
C7 P1 C8 C9 66.7(2) . . . . ?
C12 P1 C8 C9 -43.8(2) . . . . ?
Co1 P1 C8 C9 171.95(18) . . . . ?
C7 P1 C8 C10 -54.0(2) . . . . ?
C12 P1 C8 C10 -164.45(18) . . . . ?
Co1 P1 C8 C10 51.3(2) . . . . ?
C7 P1 C8 C11 -169.92(18) . . . . ?
C12 P1 C8 C11 79.6(2) . . . . ?
Co1 P1 C8 C11 -64.7(2) . . . . ?
C7 P1 C12 C15 -166.8(2) . . . . ?
C8 P1 C12 C15 -54.3(2) . . . . ?
Co1 P1 C12 C15 90.1(2) . . . . ?
C7 P1 C12 C14 76.7(2) . . . . ?
C8 P1 C12 C14 -170.75(18) . . . . ?
Co1 P1 C12 C14 -26.4(2) . . . . ?
C7 P1 C12 C13 -41.8(2) . . . . ?
C8 P1 C12 C13 70.7(2) . . . . ?
Co1 P1 C12 C13 -144.90(18) . . . . ?
C1 P2 C16 C17 -165.44(18) . . . . ?
C20 P2 C16 C17 -53.6(2) . . . . ?
Co1 P2 C16 C17 83.54(19) . . . . ?
C1 P2 C16 C19 -41.3(2) . . . . ?
C20 P2 C16 C19 70.5(2) . . . . ?
Co1 P2 C16 C19 -152.34(17) . . . . ?
C1 P2 C16 C18 77.8(2) . . . . ?
C20 P2 C16 C18 -170.36(18) . . . . ?
Co1 P2 C16 C18 -33.2(2) . . . . ?
C1 P2 C20 C22 71.9(2) . . . . ?
C16 P2 C20 C22 -38.9(2) . . . . ?
Co1 P2 C20 C22 -176.53(16) . . . . ?
C1 P2 C20 C21 -164.53(17) . . . . ?
C16 P2 C20 C21 84.66(19) . . . . ?
Co1 P2 C20 C21 -52.97(18) . . . . ?
C1 P2 C20 C23 -47.43(19) . . . . ?
C16 P2 C20 C23 -158.24(17) . . . . ?
Co1 P2 C20 C23 64.13(18) . . . . ?
C43 P4 C24 C25 88.41(19) . . . . ?
C39 P4 C24 C25 -155.84(17) . . . . ?
Co2A P4 C24 C25 -33.90(18) . . . . ?
C29 N2 C25 C26 -2.7(3) . . . . ?
Co2A N2 C25 C26 176.31(18) . . . . ?
C29 N2 C25 C24 174.4(2) . . . . ?
Co2A N2 C25 C24 -6.6(3) . . . . ?
P4 C24 C25 N2 29.4(3) . . . . ?
P4 C24 C25 C26 -153.43(19) . . . . ?
N2 C25 C26 C27 1.8(4) . . . . ?
C24 C25 C26 C27 -175.2(2) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C25 N2 C29 C28 1.6(3) . . . . ?
Co2A N2 C29 C28 -177.40(18) . . . . ?
C25 N2 C29 C30 179.6(2) . . . . ?
Co2A N2 C29 C30 0.6(3) . . . . ?
C27 C28 C29 N2 0.3(4) . . . . ?
C27 C28 C29 C30 -177.7(2) . . . . ?
N2 C29 C30 P3 -36.2(3) . . . . ?
C28 C29 C30 P3 141.9(2) . . . . ?
C35 P3 C30 C29 163.94(16) . . . . ?
C31 P3 C30 C29 -80.04(18) . . . . ?
Co2A P3 C30 C29 47.05(16) . . . . ?
C30 P3 C31 C32 158.71(17) . . . . ?
C35 P3 C31 C32 -89.13(18) . . . . ?
Co2A P3 C31 C32 51.73(19) . . . . ?
C30 P3 C31 C33 -78.8(2) . . . . ?
C35 P3 C31 C33 33.4(2) . . . . ?
Co2A P3 C31 C33 174.22(15) . . . . ?
C30 P3 C31 C34 39.84(19) . . . . ?
C35 P3 C31 C34 151.99(17) . . . . ?
Co2A P3 C31 C34 -67.15(19) . . . . ?
C30 P3 C35 C36 -72.69(19) . . . . ?
C31 P3 C35 C36 175.17(17) . . . . ?
Co2A P3 C35 C36 30.29(19) . . . . ?
C30 P3 C35 C37 171.69(17) . . . . ?
C31 P3 C35 C37 59.6(2) . . . . ?
Co2A P3 C35 C37 -85.34(17) . . . . ?
C30 P3 C35 C38 46.5(2) . . . . ?
C31 P3 C35 C38 -65.6(2) . . . . ?
Co2A P3 C35 C38 149.51(16) . . . . ?
C24 P4 C39 C40 79.40(19) . . . . ?
C43 P4 C39 C40 -169.06(17) . . . . ?
Co2A P4 C39 C40 -28.9(2) . . . . ?
C24 P4 C39 C41 -164.04(18) . . . . ?
C43 P4 C39 C41 -52.5(2) . . . . ?
Co2A P4 C39 C41 87.65(18) . . . . ?
C24 P4 C39 C42 -39.4(2) . . . . ?
C43 P4 C39 C42 72.2(2) . . . . ?
Co2A P4 C39 C42 -147.67(16) . . . . ?
C24 P4 C43 C45 -50.0(2) . . . . ?
C39 P4 C43 C45 -160.20(17) . . . . ?
Co2A P4 C43 C45 59.52(19) . . . . ?
C24 P4 C43 C46 69.7(2) . . . . ?
C39 P4 C43 C46 -40.5(2) . . . . ?
Co2A P4 C43 C46 179.21(16) . . . . ?
C24 P4 C43 C44 -166.63(17) . . . . ?
C39 P4 C43 C44 83.15(19) . . . . ?
Co2A P4 C43 C44 -57.13(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.089
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, dichloromethane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_ck_dws1118
_audit_block_doi                 10.5517/ccdc.csd.cc13b3zj
_database_code_depnum_ccdc_archive 'CCDC 1022627'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic5021725 2014
_audit_update_record             
;
2014-09-02 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '(PNNNP)CoBr2 '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H47 Br2 Co N3 O1 P2'
_chemical_formula_weight         662.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   22.5471(16)
_cell_length_b                   7.7900(6)
_cell_length_c                   34.827(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.912(4)
_cell_angle_gamma                90.00
_cell_volume                     5962.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            'deep red'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            65369
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.47
_reflns_number_total             12271
_reflns_number_gt                10247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons

1 0.500 0.022 0.000 227 62
2 1.000 0.005 0.500 227 62


_platon_squeeze_details          
; 
 SQUEEZE (PLATON, A. Spek) was used to treat diffuse solvent 
 contributions.  Total electron count found = 124/unit cell.  Calculated for
 6 EtOH (the re'xtal solvent) = 132/unit cell.  The intensive
 properties (density, F(000), etc.) reflect these contributions.    
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+3.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12271
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.437274(12) 0.37998(3) 0.163624(7) 0.01651(7) Uani 1 1 d . . .
Br2 Br 0.843328(12) 0.72185(4) 0.213569(8) 0.01922(7) Uani 1 1 d . . .
Br3 Br 1.087328(13) 0.12610(4) 0.142234(9) 0.02476(8) Uani 1 1 d . . .
Br4 Br 0.637127(12) 0.16170(3) 0.038722(7) 0.01503(7) Uani 1 1 d . . .
Co1 Co 0.356463(15) 0.24259(4) 0.120649(9) 0.00868(8) Uani 1 1 d . . .
Co2 Co 0.848400(15) 0.50266(4) 0.168616(9) 0.00973(8) Uani 1 1 d . . .
P1 P 0.41193(3) 0.15276(8) 0.079087(18) 0.00903(13) Uani 1 1 d . . .
P2 P 0.28516(3) 0.32318(8) 0.152131(18) 0.01017(14) Uani 1 1 d . . .
P3 P 0.74837(3) 0.49245(8) 0.142789(18) 0.01026(14) Uani 1 1 d . . .
P4 P 0.94835(3) 0.46501(8) 0.188877(18) 0.01093(14) Uani 1 1 d . . .
O2 O 0.1068(2) 0.2422(5) -0.01102(13) 0.1093(14) Uani 1 1 d . . .
H2D H 0.0914 0.2630 0.0083 0.164 Uiso 1 1 calc R . .
N1 N 0.35629(9) 0.0462(3) 0.04691(6) 0.0114(4) Uani 1 1 d . . .
H1A H 0.3639 -0.0001 0.0255 0.014 Uiso 1 1 calc R . .
N2 N 0.29136(9) 0.1143(3) 0.08765(6) 0.0089(4) Uani 1 1 d . . .
N3 N 0.22966(10) 0.1869(3) 0.13017(6) 0.0122(5) Uani 1 1 d . . .
H3A H 0.1977 0.1690 0.1402 0.015 Uiso 1 1 calc R . .
N4 N 0.74854(10) 0.3277(3) 0.11098(6) 0.0118(5) Uani 1 1 d . . .
H4D H 0.7140 0.2846 0.0976 0.014 Uiso 1 1 calc R . .
N5 N 0.85385(10) 0.3278(3) 0.13052(6) 0.0104(4) Uani 1 1 d . . .
N6 N 0.95869(10) 0.3321(3) 0.15242(6) 0.0137(5) Uani 1 1 d . . .
H6A H 0.9956 0.3059 0.1500 0.016 Uiso 1 1 calc R . .
C1 C 0.43400(12) 0.3276(3) 0.04871(7) 0.0129(5) Uani 1 1 d . . .
C2 C 0.49240(13) 0.4152(3) 0.07003(8) 0.0185(6) Uani 1 1 d . . .
H2A H 0.4981 0.5214 0.0562 0.028 Uiso 1 1 calc R . .
H2B H 0.5270 0.3383 0.0706 0.028 Uiso 1 1 calc R . .
H2C H 0.4897 0.4423 0.0971 0.028 Uiso 1 1 calc R . .
C3 C 0.44186(15) 0.2645(4) 0.00847(8) 0.0238(7) Uani 1 1 d . . .
H3B H 0.4467 0.3634 -0.0080 0.036 Uiso 1 1 calc R . .
H3C H 0.4059 0.1987 -0.0044 0.036 Uiso 1 1 calc R . .
H3D H 0.4780 0.1912 0.0121 0.036 Uiso 1 1 calc R . .
C4 C 0.38086(14) 0.4541(4) 0.04272(9) 0.0237(7) Uani 1 1 d . . .
H4A H 0.3880 0.5478 0.0255 0.036 Uiso 1 1 calc R . .
H4B H 0.3775 0.5009 0.0683 0.036 Uiso 1 1 calc R . .
H4C H 0.3431 0.3945 0.0305 0.036 Uiso 1 1 calc R . .
C5 C 0.29976(12) 0.0328(3) 0.05453(7) 0.0110(5) Uani 1 1 d . . .
C6 C 0.23535(11) 0.1041(3) 0.09619(7) 0.0107(5) Uani 1 1 d . . .
C7 C 0.29464(12) 0.2751(3) 0.20551(7) 0.0142(6) Uani 1 1 d . . .
C8 C 0.33337(13) 0.4116(4) 0.23073(8) 0.0191(6) Uani 1 1 d . . .
H8A H 0.3416 0.3769 0.2585 0.029 Uiso 1 1 calc R . .
H8B H 0.3115 0.5213 0.2275 0.029 Uiso 1 1 calc R . .
H8C H 0.3719 0.4244 0.2224 0.029 Uiso 1 1 calc R . .
C9 C 0.32777(14) 0.1024(4) 0.21162(8) 0.0214(6) Uani 1 1 d . . .
H9A H 0.3342 0.0686 0.2393 0.032 Uiso 1 1 calc R . .
H9B H 0.3672 0.1130 0.2044 0.032 Uiso 1 1 calc R . .
H9C H 0.3032 0.0152 0.1950 0.032 Uiso 1 1 calc R . .
C10 C 0.23372(13) 0.2556(4) 0.21753(8) 0.0244(7) Uani 1 1 d . . .
H10A H 0.2411 0.2291 0.2457 0.037 Uiso 1 1 calc R . .
H10B H 0.2104 0.1622 0.2024 0.037 Uiso 1 1 calc R . .
H10C H 0.2107 0.3630 0.2122 0.037 Uiso 1 1 calc R . .
C11 C 0.25459(12) 0.5418(3) 0.13773(8) 0.0163(6) Uani 1 1 d . . .
C12 C 0.20012(13) 0.5919(4) 0.15474(9) 0.0247(7) Uani 1 1 d . . .
H12A H 0.1831 0.7007 0.1431 0.037 Uiso 1 1 calc R . .
H12B H 0.2133 0.6050 0.1834 0.037 Uiso 1 1 calc R . .
H12C H 0.1690 0.5021 0.1487 0.037 Uiso 1 1 calc R . .
C13 C 0.30490(14) 0.6751(4) 0.14884(10) 0.0291(7) Uani 1 1 d . . .
H13A H 0.2901 0.7864 0.1375 0.044 Uiso 1 1 calc R . .
H13B H 0.3401 0.6398 0.1386 0.044 Uiso 1 1 calc R . .
H13C H 0.3169 0.6850 0.1776 0.044 Uiso 1 1 calc R . .
C14 C 0.23383(15) 0.5347(4) 0.09260(8) 0.0293(7) Uani 1 1 d . . .
H14A H 0.2206 0.6492 0.0825 0.044 Uiso 1 1 calc R . .
H14B H 0.1999 0.4539 0.0852 0.044 Uiso 1 1 calc R . .
H14C H 0.2677 0.4966 0.0813 0.044 Uiso 1 1 calc R . .
C15 C 0.18749(12) 0.0168(3) 0.07240(7) 0.0139(5) Uani 1 1 d . . .
H15A H 0.1487 0.0120 0.0788 0.017 Uiso 1 1 calc R . .
C16 C 0.19754(12) -0.0630(3) 0.03915(7) 0.0172(6) Uani 1 1 d . . .
H16A H 0.1651 -0.1230 0.0224 0.021 Uiso 1 1 calc R . .
C17 C 0.25325(12) -0.0576(3) 0.02988(7) 0.0145(6) Uani 1 1 d . . .
H17A H 0.2600 -0.1144 0.0071 0.017 Uiso 1 1 calc R . .
C18 C 0.47049(11) -0.0146(3) 0.09587(7) 0.0108(5) Uani 1 1 d . . .
C19 C 0.52701(12) 0.0563(3) 0.12444(8) 0.0173(6) Uani 1 1 d . . .
H19A H 0.5520 -0.0392 0.1373 0.026 Uiso 1 1 calc R . .
H19B H 0.5144 0.1276 0.1444 0.026 Uiso 1 1 calc R . .
H19C H 0.5507 0.1260 0.1098 0.026 Uiso 1 1 calc R . .
C20 C 0.49004(12) -0.1003(3) 0.06121(8) 0.0174(6) Uani 1 1 d . . .
H20A H 0.5164 -0.1985 0.0707 0.026 Uiso 1 1 calc R . .
H20B H 0.5123 -0.0174 0.0486 0.026 Uiso 1 1 calc R . .
H20C H 0.4539 -0.1399 0.0420 0.026 Uiso 1 1 calc R . .
C21 C 0.43900(13) -0.1456(3) 0.11756(8) 0.0189(6) Uani 1 1 d . . .
H21A H 0.4675 -0.2383 0.1279 0.028 Uiso 1 1 calc R . .
H21B H 0.4034 -0.1934 0.0992 0.028 Uiso 1 1 calc R . .
H21C H 0.4260 -0.0887 0.1394 0.028 Uiso 1 1 calc R . .
C25 C 0.80283(12) 0.2624(3) 0.10636(7) 0.0105(5) Uani 1 1 d . . .
C26 C 0.90909(12) 0.2661(3) 0.12685(7) 0.0117(5) Uani 1 1 d . . .
C27 C 0.99808(12) 0.6505(3) 0.18445(8) 0.0153(6) Uani 1 1 d . . .
C28 C 1.01016(13) 0.7606(4) 0.22196(9) 0.0219(6) Uani 1 1 d . . .
H28A H 1.0282 0.8704 0.2168 0.033 Uiso 1 1 calc R . .
H28B H 1.0383 0.7000 0.2431 0.033 Uiso 1 1 calc R . .
H28C H 0.9717 0.7818 0.2299 0.033 Uiso 1 1 calc R . .
C29 C 0.96190(13) 0.7551(4) 0.14977(8) 0.0229(7) Uani 1 1 d . . .
H29A H 0.9867 0.8517 0.1444 0.034 Uiso 1 1 calc R . .
H29B H 0.9246 0.7987 0.1563 0.034 Uiso 1 1 calc R . .
H29C H 0.9513 0.6817 0.1264 0.034 Uiso 1 1 calc R . .
C30 C 1.05857(12) 0.5968(4) 0.17531(8) 0.0210(6) Uani 1 1 d . . .
H30A H 1.0828 0.6993 0.1732 0.031 Uiso 1 1 calc R . .
H30B H 1.0509 0.5335 0.1504 0.031 Uiso 1 1 calc R . .
H30C H 1.0808 0.5233 0.1965 0.031 Uiso 1 1 calc R . .
C31 C 0.97272(12) 0.3353(3) 0.23458(7) 0.0156(6) Uani 1 1 d . . .
C32 C 0.96099(15) 0.4303(4) 0.27073(8) 0.0267(7) Uani 1 1 d . . .
H32A H 0.9696 0.3534 0.2936 0.040 Uiso 1 1 calc R . .
H32B H 0.9184 0.4670 0.2656 0.040 Uiso 1 1 calc R . .
H32C H 0.9876 0.5311 0.2761 0.040 Uiso 1 1 calc R . .
C33 C 1.03955(13) 0.2796(4) 0.24246(8) 0.0220(6) Uani 1 1 d . . .
H33A H 1.0481 0.1994 0.2647 0.033 Uiso 1 1 calc R . .
H33B H 1.0658 0.3806 0.2487 0.033 Uiso 1 1 calc R . .
H33C H 1.0475 0.2230 0.2190 0.033 Uiso 1 1 calc R . .
C34 C 0.93190(13) 0.1751(4) 0.22798(8) 0.0212(6) Uani 1 1 d . . .
H34A H 0.9414 0.1022 0.2515 0.032 Uiso 1 1 calc R . .
H34B H 0.9392 0.1108 0.2053 0.032 Uiso 1 1 calc R . .
H34C H 0.8891 0.2101 0.2230 0.032 Uiso 1 1 calc R . .
C35 C 0.91424(12) 0.1429(3) 0.09910(7) 0.0151(6) Uani 1 1 d . . .
H35A H 0.9531 0.1033 0.0966 0.018 Uiso 1 1 calc R . .
C36 C 0.86169(13) 0.0788(3) 0.07511(7) 0.0166(6) Uani 1 1 d . . .
H36A H 0.8644 -0.0058 0.0559 0.020 Uiso 1 1 calc R . .
C37 C 0.80551(12) 0.1363(3) 0.07870(7) 0.0143(6) Uani 1 1 d . . .
H37A H 0.7693 0.0906 0.0626 0.017 Uiso 1 1 calc R . .
C38 C 0.70425(12) 0.4068(3) 0.17781(7) 0.0144(6) Uani 1 1 d . . .
C39 C 0.64895(12) 0.3006(4) 0.15749(8) 0.0183(6) Uani 1 1 d . . .
H39A H 0.6287 0.2541 0.1774 0.027 Uiso 1 1 calc R . .
H39B H 0.6623 0.2060 0.1429 0.027 Uiso 1 1 calc R . .
H39C H 0.6205 0.3739 0.1392 0.027 Uiso 1 1 calc R . .
C40 C 0.74927(13) 0.2877(4) 0.20523(8) 0.0213(6) Uani 1 1 d . . .
H40A H 0.7284 0.2299 0.2235 0.032 Uiso 1 1 calc R . .
H40B H 0.7832 0.3556 0.2202 0.032 Uiso 1 1 calc R . .
H40C H 0.7648 0.2017 0.1894 0.032 Uiso 1 1 calc R . .
C41 C 0.68408(13) 0.5506(4) 0.20188(8) 0.0193(6) Uani 1 1 d . . .
H41A H 0.6686 0.5008 0.2235 0.029 Uiso 1 1 calc R . .
H41B H 0.6519 0.6181 0.1849 0.029 Uiso 1 1 calc R . .
H41C H 0.7188 0.6251 0.2126 0.029 Uiso 1 1 calc R . .
C42 C 0.70988(12) 0.6711(3) 0.11131(7) 0.0147(6) Uani 1 1 d . . .
C43 C 0.71654(14) 0.8405(3) 0.13422(8) 0.0233(7) Uani 1 1 d . . .
H43A H 0.6967 0.9328 0.1169 0.035 Uiso 1 1 calc R . .
H43B H 0.7598 0.8673 0.1437 0.035 Uiso 1 1 calc R . .
H43C H 0.6974 0.8296 0.1567 0.035 Uiso 1 1 calc R . .
C44 C 0.64221(13) 0.6354(4) 0.09415(8) 0.0235(7) Uani 1 1 d . . .
H44A H 0.6250 0.7278 0.0760 0.035 Uiso 1 1 calc R . .
H44B H 0.6205 0.6297 0.1156 0.035 Uiso 1 1 calc R . .
H44C H 0.6378 0.5258 0.0800 0.035 Uiso 1 1 calc R . .
C45 C 0.74271(14) 0.6871(4) 0.07729(8) 0.0236(7) Uani 1 1 d . . .
H45A H 0.7259 0.7843 0.0605 0.035 Uiso 1 1 calc R . .
H45B H 0.7370 0.5813 0.0617 0.035 Uiso 1 1 calc R . .
H45C H 0.7863 0.7059 0.0880 0.035 Uiso 1 1 calc R . .
C48 C 0.1531(3) 0.5085(6) -0.01961(17) 0.102(2) Uani 1 1 d . . .
H48A H 0.1922 0.5681 -0.0163 0.154 Uiso 1 1 calc R . .
H48B H 0.1279 0.5664 -0.0040 0.154 Uiso 1 1 calc R . .
H48C H 0.1321 0.5102 -0.0475 0.154 Uiso 1 1 calc R . .
C49 C 0.1634(3) 0.3337(7) -0.00658(14) 0.0784(16) Uani 1 1 d . . .
H49A H 0.1852 0.3321 0.0214 0.094 Uiso 1 1 calc R . .
H49B H 0.1893 0.2757 -0.0221 0.094 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.3424(4) . ?
Br2 Co2 2.3366(4) . ?
Co1 N2 1.929(2) . ?
Co1 P1 2.2267(7) . ?
Co1 P2 2.2291(7) . ?
Co2 N5 1.925(2) . ?
Co2 P4 2.2252(8) . ?
Co2 P3 2.2351(7) . ?
P1 N1 1.700(2) . ?
P1 C18 1.855(3) . ?
P1 C1 1.859(2) . ?
P2 N3 1.688(2) . ?
P2 C7 1.861(3) . ?
P2 C11 1.863(3) . ?
P3 N4 1.696(2) . ?
P3 C42 1.862(3) . ?
P3 C38 1.861(3) . ?
P4 N6 1.695(2) . ?
P4 C27 1.856(3) . ?
P4 C31 1.862(3) . ?
O2 C49 1.440(6) . ?
N1 C5 1.363(3) . ?
N2 C6 1.363(3) . ?
N2 C5 1.366(3) . ?
N3 C6 1.379(3) . ?
N4 C25 1.368(3) . ?
N5 C25 1.363(3) . ?
N5 C26 1.367(3) . ?
N6 C26 1.365(3) . ?
C1 C2 1.521(4) . ?
C1 C4 1.529(4) . ?
C1 C3 1.532(3) . ?
C5 C17 1.390(3) . ?
C6 C15 1.384(3) . ?
C7 C8 1.524(4) . ?
C7 C10 1.530(4) . ?
C7 C9 1.530(4) . ?
C11 C13 1.523(4) . ?
C11 C12 1.529(4) . ?
C11 C14 1.538(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.366(4) . ?
C18 C20 1.528(3) . ?
C18 C19 1.534(3) . ?
C18 C21 1.535(3) . ?
C25 C37 1.386(3) . ?
C26 C35 1.386(3) . ?
C27 C30 1.527(4) . ?
C27 C29 1.532(4) . ?
C27 C28 1.536(4) . ?
C31 C33 1.533(4) . ?
C31 C32 1.533(4) . ?
C31 C34 1.537(4) . ?
C35 C36 1.382(4) . ?
C36 C37 1.375(4) . ?
C38 C41 1.528(4) . ?
C38 C39 1.531(4) . ?
C38 C40 1.540(4) . ?
C42 C43 1.532(4) . ?
C42 C44 1.535(4) . ?
C42 C45 1.536(4) . ?
C48 C49 1.438(6) . ?

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 P1 85.01(6) . . ?
N2 Co1 P2 84.41(6) . . ?
P1 Co1 P2 168.48(3) . . ?
N2 Co1 Br1 175.73(6) . . ?
P1 Co1 Br1 95.12(2) . . ?
P2 Co1 Br1 95.77(2) . . ?
N5 Co2 P4 84.79(7) . . ?
N5 Co2 P3 84.93(7) . . ?
P4 Co2 P3 169.20(3) . . ?
N5 Co2 Br2 177.97(6) . . ?
P4 Co2 Br2 94.68(2) . . ?
P3 Co2 Br2 95.71(2) . . ?
N1 P1 C18 103.47(11) . . ?
N1 P1 C1 103.56(11) . . ?
C18 P1 C1 115.60(12) . . ?
N1 P1 Co1 98.23(8) . . ?
C18 P1 Co1 118.67(8) . . ?
C1 P1 Co1 113.59(8) . . ?
N3 P2 C7 103.54(11) . . ?
N3 P2 C11 105.11(11) . . ?
C7 P2 C11 113.93(12) . . ?
N3 P2 Co1 98.23(8) . . ?
C7 P2 Co1 120.01(9) . . ?
C11 P2 Co1 112.90(9) . . ?
N4 P3 C42 104.47(11) . . ?
N4 P3 C38 103.66(11) . . ?
C42 P3 C38 114.00(12) . . ?
N4 P3 Co2 98.07(8) . . ?
C42 P3 Co2 120.40(9) . . ?
C38 P3 Co2 112.84(8) . . ?
N6 P4 C27 103.10(12) . . ?
N6 P4 C31 104.20(11) . . ?
C27 P4 C31 115.15(12) . . ?
N6 P4 Co2 98.17(8) . . ?
C27 P4 Co2 117.31(9) . . ?
C31 P4 Co2 115.29(9) . . ?
C5 N1 P1 119.56(17) . . ?
C6 N2 C5 117.9(2) . . ?
C6 N2 Co1 121.25(16) . . ?
C5 N2 Co1 120.87(17) . . ?
C6 N3 P2 118.77(17) . . ?
C25 N4 P3 119.40(17) . . ?
C25 N5 C26 118.2(2) . . ?
C25 N5 Co2 120.99(17) . . ?
C26 N5 Co2 120.86(16) . . ?
C26 N6 P4 119.28(18) . . ?
C2 C1 C4 110.1(2) . . ?
C2 C1 C3 109.0(2) . . ?
C4 C1 C3 109.2(2) . . ?
C2 C1 P1 111.32(17) . . ?
C4 C1 P1 104.39(18) . . ?
C3 C1 P1 112.70(18) . . ?
N1 C5 N2 116.2(2) . . ?
N1 C5 C17 121.9(2) . . ?
N2 C5 C17 121.9(2) . . ?
N2 C6 N3 115.4(2) . . ?
N2 C6 C15 122.3(2) . . ?
N3 C6 C15 122.3(2) . . ?
C8 C7 C10 110.2(2) . . ?
C8 C7 C9 109.5(2) . . ?
C10 C7 C9 108.3(2) . . ?
C8 C7 P2 111.01(18) . . ?
C10 C7 P2 112.54(19) . . ?
C9 C7 P2 105.01(17) . . ?
C13 C11 C12 110.2(2) . . ?
C13 C11 C14 108.9(2) . . ?
C12 C11 C14 108.5(2) . . ?
C13 C11 P2 110.20(19) . . ?
C12 C11 P2 114.21(19) . . ?
C14 C11 P2 104.62(18) . . ?
C16 C15 C6 118.2(2) . . ?
C17 C16 C15 121.2(2) . . ?
C16 C17 C5 118.5(2) . . ?
C20 C18 C19 109.0(2) . . ?
C20 C18 C21 110.2(2) . . ?
C19 C18 C21 109.2(2) . . ?
C20 C18 P1 111.63(17) . . ?
C19 C18 P1 112.39(17) . . ?
C21 C18 P1 104.33(17) . . ?
N5 C25 N4 116.3(2) . . ?
N5 C25 C37 122.1(2) . . ?
N4 C25 C37 121.6(2) . . ?
N6 C26 N5 116.0(2) . . ?
N6 C26 C35 122.1(2) . . ?
N5 C26 C35 121.9(2) . . ?
C30 C27 C29 108.9(2) . . ?
C30 C27 C28 109.5(2) . . ?
C29 C27 C28 109.6(2) . . ?
C30 C27 P4 112.88(18) . . ?
C29 C27 P4 104.73(18) . . ?
C28 C27 P4 111.10(19) . . ?
C33 C31 C32 109.4(2) . . ?
C33 C31 C34 109.2(2) . . ?
C32 C31 C34 107.9(2) . . ?
C33 C31 P4 113.41(19) . . ?
C32 C31 P4 111.59(19) . . ?
C34 C31 P4 105.08(18) . . ?
C36 C35 C26 118.6(2) . . ?
C37 C36 C35 120.7(2) . . ?
C36 C37 C25 118.6(2) . . ?
C41 C38 C39 109.8(2) . . ?
C41 C38 C40 109.7(2) . . ?
C39 C38 C40 108.5(2) . . ?
C41 C38 P3 111.40(18) . . ?
C39 C38 P3 112.96(17) . . ?
C40 C38 P3 104.35(18) . . ?
C43 C42 C44 109.4(2) . . ?
C43 C42 C45 108.9(2) . . ?
C44 C42 C45 108.9(2) . . ?
C43 C42 P3 111.00(17) . . ?
C44 C42 P3 112.69(18) . . ?
C45 C42 P3 105.86(18) . . ?
C48 C49 O2 111.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.082
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_ck_dws1102
_audit_block_doi                 10.5517/ccdc.csd.cc13b40l
_database_code_depnum_ccdc_archive 'CCDC 1022628'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic5021725 2014
_audit_update_record             
;
2014-09-02 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (PONOP)CoBr2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H78 Br4 Co2 N2 O4 P4'
_chemical_formula_weight         1236.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8010(13)
_cell_length_b                   15.6582(19)
_cell_length_c                   16.0040(17)
_cell_angle_alpha                98.515(3)
_cell_angle_beta                 97.341(3)
_cell_angle_gamma                98.331(3)
_cell_volume                     2617.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3633
_exptl_absorpt_correction_T_max  0.5608
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            46533
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.38
_reflns_number_total             10647
_reflns_number_gt                8755
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10647
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.68935(3) 0.646531(19) 0.162667(17) 0.01738(7) Uani 1 1 d . . .
Br2 Br 0.51195(3) 0.621417(19) 0.357619(17) 0.01842(7) Uani 1 1 d . . .
Br3 Br 0.05475(3) 0.91016(2) 0.681062(18) 0.02018(7) Uani 1 1 d . . .
Br4 Br 0.19482(3) 0.843859(19) 0.892107(18) 0.02031(7) Uani 1 1 d . . .
Co1 Co 0.54273(3) 0.71827(2) 0.25801(2) 0.01270(8) Uani 1 1 d . . .
Co2 Co 0.03893(3) 0.79111(3) 0.76316(2) 0.01533(9) Uani 1 1 d . . .
P1 P 0.69594(6) 0.81518(5) 0.34657(4) 0.01073(14) Uani 1 1 d . . .
P2 P 0.35567(7) 0.67172(5) 0.16891(4) 0.01383(15) Uani 1 1 d . . .
P3 P 0.16785(6) 0.69794(5) 0.68801(4) 0.01201(14) Uani 1 1 d . . .
P4 P -0.15129(7) 0.81391(5) 0.82760(4) 0.01596(16) Uani 1 1 d . . .
O1 O 0.74538(18) 0.87469(13) 0.27579(12) 0.0195(4) Uani 1 1 d . . .
O2 O 0.35914(17) 0.75271(12) 0.11103(12) 0.0169(4) Uani 1 1 d . . .
O3 O 0.05260(17) 0.63286(13) 0.61613(12) 0.0167(4) Uani 1 1 d . . .
O4 O -0.25691(17) 0.73344(13) 0.76437(12) 0.0185(4) Uani 1 1 d . . .
N1 N 0.5536(2) 0.81288(15) 0.19162(14) 0.0129(5) Uani 1 1 d . . .
N2 N -0.0994(2) 0.68611(14) 0.69096(14) 0.0123(5) Uani 1 1 d . . .
C1 C 0.8473(3) 0.7936(2) 0.40175(19) 0.0216(7) Uani 1 1 d . . .
C2 C 0.8820(3) 0.7122(2) 0.3519(2) 0.0252(7) Uani 1 1 d . . .
H1 H 0.9579 0.6987 0.3815 0.038 Uiso 1 1 calc R . .
H2 H 0.8958 0.7228 0.2959 0.038 Uiso 1 1 calc R . .
H3 H 0.8143 0.6638 0.3467 0.038 Uiso 1 1 calc R . .
C3 C 0.8275(3) 0.7725(2) 0.49093(19) 0.0269(7) Uani 1 1 d . . .
H4 H 0.7566 0.7261 0.4850 0.040 Uiso 1 1 calc R . .
H5 H 0.8112 0.8238 0.5260 0.040 Uiso 1 1 calc R . .
H6 H 0.9022 0.7545 0.5172 0.040 Uiso 1 1 calc R . .
C4 C 0.9574(3) 0.8709(2) 0.40922(19) 0.0201(6) Uani 1 1 d . . .
H9 H 1.0351 0.8544 0.4325 0.030 Uiso 1 1 calc R . .
H7 H 0.9410 0.9208 0.4462 0.030 Uiso 1 1 calc R . .
H8 H 0.9643 0.8855 0.3536 0.030 Uiso 1 1 calc R . .
C5 C 0.6316(3) 0.8985(2) 0.41898(18) 0.0211(6) Uani 1 1 d . . .
C6 C 0.5388(3) 0.9401(2) 0.3613(2) 0.0258(7) Uani 1 1 d . . .
H12 H 0.4761 0.8947 0.3265 0.039 Uiso 1 1 calc R . .
H11 H 0.5849 0.9723 0.3253 0.039 Uiso 1 1 calc R . .
H10 H 0.4980 0.9790 0.3965 0.039 Uiso 1 1 calc R . .
C7 C 0.7312(3) 0.9734(2) 0.4724(2) 0.0242(7) Uani 1 1 d . . .
H14 H 0.6894 1.0171 0.5003 0.036 Uiso 1 1 calc R . .
H15 H 0.7840 0.9991 0.4357 0.036 Uiso 1 1 calc R . .
H13 H 0.7824 0.9506 0.5147 0.036 Uiso 1 1 calc R . .
C8 C 0.5541(3) 0.8518(2) 0.4770(2) 0.0247(7) Uani 1 1 d . . .
H16 H 0.6095 0.8293 0.5171 0.037 Uiso 1 1 calc R . .
H17 H 0.4939 0.8043 0.4431 0.037 Uiso 1 1 calc R . .
H18 H 0.5101 0.8923 0.5075 0.037 Uiso 1 1 calc R . .
C9 C 0.6581(3) 0.87521(19) 0.20629(17) 0.0180(6) Uani 1 1 d . . .
C10 C 0.4642(2) 0.81406(17) 0.12441(16) 0.0125(5) Uani 1 1 d . . .
C11 C 0.2107(3) 0.6874(2) 0.21875(19) 0.0221(7) Uani 1 1 d . . .
C12 C 0.1003(3) 0.7042(2) 0.1556(2) 0.0309(8) Uani 1 1 d . . .
H20 H 0.0382 0.7264 0.1869 0.046 Uiso 1 1 calc R . .
H19 H 0.0622 0.6504 0.1185 0.046 Uiso 1 1 calc R . .
H21 H 0.1316 0.7463 0.1222 0.046 Uiso 1 1 calc R . .
C13 C 0.2508(3) 0.7694(2) 0.2878(2) 0.0291(8) Uani 1 1 d . . .
H24 H 0.1801 0.7802 0.3163 0.044 Uiso 1 1 calc R . .
H23 H 0.2784 0.8188 0.2618 0.044 Uiso 1 1 calc R . .
H22 H 0.3188 0.7604 0.3286 0.044 Uiso 1 1 calc R . .
C14 C 0.1701(3) 0.6084(2) 0.2612(2) 0.0311(8) Uani 1 1 d . . .
H25 H 0.2397 0.6003 0.3013 0.047 Uiso 1 1 calc R . .
H27 H 0.1452 0.5568 0.2182 0.047 Uiso 1 1 calc R . .
H26 H 0.1001 0.6185 0.2905 0.047 Uiso 1 1 calc R . .
C15 C 0.3238(3) 0.57249(19) 0.08380(18) 0.0201(6) Uani 1 1 d . . .
C16 C 0.1860(3) 0.5425(2) 0.0399(2) 0.0297(8) Uani 1 1 d . . .
H28 H 0.1822 0.4945 -0.0058 0.045 Uiso 1 1 calc R . .
H30 H 0.1551 0.5902 0.0173 0.045 Uiso 1 1 calc R . .
H29 H 0.1346 0.5240 0.0808 0.045 Uiso 1 1 calc R . .
C17 C 0.3709(3) 0.49881(19) 0.12622(19) 0.0240(7) Uani 1 1 d . . .
H32 H 0.3223 0.4871 0.1706 0.036 Uiso 1 1 calc R . .
H33 H 0.4586 0.5166 0.1503 0.036 Uiso 1 1 calc R . .
H31 H 0.3613 0.4468 0.0842 0.036 Uiso 1 1 calc R . .
C18 C 0.4025(3) 0.5930(2) 0.01338(18) 0.0235(7) Uani 1 1 d . . .
H35 H 0.3951 0.5413 -0.0287 0.035 Uiso 1 1 calc R . .
H34 H 0.4897 0.6121 0.0382 0.035 Uiso 1 1 calc R . .
H36 H 0.3718 0.6385 -0.0132 0.035 Uiso 1 1 calc R . .
C19 C 0.4754(3) 0.87644(18) 0.07182(17) 0.0161(6) Uani 1 1 d . . .
H39 H 0.4124 0.8761 0.0263 0.019 Uiso 1 1 calc R . .
C20 C 0.5835(3) 0.93940(19) 0.08921(17) 0.0191(6) Uani 1 1 d . . .
H38 H 0.5932 0.9824 0.0551 0.023 Uiso 1 1 calc R . .
C21 C 0.6780(3) 0.93933(19) 0.15693(18) 0.0196(6) Uani 1 1 d . . .
H37 H 0.7515 0.9809 0.1684 0.024 Uiso 1 1 calc R . .
C22 C 0.2765(3) 0.73646(19) 0.61405(17) 0.0161(6) Uani 1 1 d . . .
C23 C 0.3662(3) 0.8165(2) 0.6670(2) 0.0286(8) Uani 1 1 d . . .
H41 H 0.4181 0.7984 0.7123 0.043 Uiso 1 1 calc R . .
H40 H 0.3176 0.8579 0.6910 0.043 Uiso 1 1 calc R . .
H42 H 0.4192 0.8432 0.6310 0.043 Uiso 1 1 calc R . .
C24 C 0.1964(3) 0.7652(2) 0.53990(18) 0.0193(6) Uani 1 1 d . . .
H44 H 0.2514 0.7937 0.5060 0.029 Uiso 1 1 calc R . .
H43 H 0.1445 0.8051 0.5625 0.029 Uiso 1 1 calc R . .
H45 H 0.1435 0.7147 0.5049 0.029 Uiso 1 1 calc R . .
C25 C 0.3507(3) 0.6691(2) 0.5743(2) 0.0281(8) Uani 1 1 d . . .
H46 H 0.4012 0.6947 0.5363 0.042 Uiso 1 1 calc R . .
H47 H 0.2927 0.6190 0.5430 0.042 Uiso 1 1 calc R . .
H48 H 0.4048 0.6515 0.6188 0.042 Uiso 1 1 calc R . .
C26 C 0.2303(3) 0.6135(2) 0.74490(18) 0.0207(6) Uani 1 1 d . . .
C27 C 0.3624(3) 0.6516(2) 0.7960(2) 0.0285(8) Uani 1 1 d . . .
H49 H 0.3581 0.7049 0.8331 0.043 Uiso 1 1 calc R . .
H51 H 0.4209 0.6637 0.7572 0.043 Uiso 1 1 calc R . .
H50 H 0.3904 0.6101 0.8295 0.043 Uiso 1 1 calc R . .
C28 C 0.1382(3) 0.5937(2) 0.80823(19) 0.0247(7) Uani 1 1 d . . .
H52 H 0.1637 0.5488 0.8382 0.037 Uiso 1 1 calc R . .
H54 H 0.0541 0.5742 0.7775 0.037 Uiso 1 1 calc R . .
H53 H 0.1395 0.6459 0.8485 0.037 Uiso 1 1 calc R . .
C29 C 0.2336(4) 0.5271(2) 0.6864(2) 0.0351(9) Uani 1 1 d . . .
H57 H 0.2939 0.5370 0.6483 0.053 Uiso 1 1 calc R . .
H56 H 0.1512 0.5052 0.6538 0.053 Uiso 1 1 calc R . .
H55 H 0.2577 0.4850 0.7206 0.053 Uiso 1 1 calc R . .
C30 C -0.0698(3) 0.62774(18) 0.62840(17) 0.0135(6) Uani 1 1 d . . .
C31 C -0.2224(3) 0.67699(18) 0.70205(17) 0.0149(6) Uani 1 1 d . . .
C32 C -0.2313(3) 0.9102(2) 0.8131(2) 0.0277(7) Uani 1 1 d . . .
C33 C -0.3526(4) 0.9136(3) 0.8537(2) 0.0395(9) Uani 1 1 d . . .
H58 H -0.3311 0.9253 0.9148 0.059 Uiso 1 1 calc R . .
H60 H -0.4083 0.8584 0.8364 0.059 Uiso 1 1 calc R . .
H59 H -0.3941 0.9593 0.8351 0.059 Uiso 1 1 calc R . .
C34 C -0.1340(4) 0.9925(2) 0.8494(2) 0.0399(9) Uani 1 1 d . . .
H62 H -0.1695 1.0433 0.8387 0.060 Uiso 1 1 calc R . .
H63 H -0.0598 0.9905 0.8224 0.060 Uiso 1 1 calc R . .
H61 H -0.1115 0.9955 0.9099 0.060 Uiso 1 1 calc R . .
C35 C -0.2684(3) 0.9050(2) 0.7158(2) 0.0298(8) Uani 1 1 d . . .
H66 H -0.2997 0.9573 0.7049 0.045 Uiso 1 1 calc R . .
H64 H -0.3331 0.8550 0.6939 0.045 Uiso 1 1 calc R . .
H65 H -0.1955 0.8995 0.6881 0.045 Uiso 1 1 calc R . .
C36 C -0.1690(3) 0.7778(2) 0.93249(18) 0.0214(7) Uani 1 1 d . . .
C37 C -0.1024(3) 0.8512(2) 1.00531(19) 0.0295(8) Uani 1 1 d . . .
H67 H -0.1002 0.8299 1.0586 0.044 Uiso 1 1 calc R . .
H68 H -0.1479 0.8996 1.0071 0.044 Uiso 1 1 calc R . .
H69 H -0.0175 0.8700 0.9958 0.044 Uiso 1 1 calc R . .
C38 C -0.3064(3) 0.7482(2) 0.9450(2) 0.0264(7) Uani 1 1 d . . .
H71 H -0.3069 0.7217 0.9953 0.040 Uiso 1 1 calc R . .
H72 H -0.3493 0.7065 0.8961 0.040 Uiso 1 1 calc R . .
H70 H -0.3489 0.7981 0.9513 0.040 Uiso 1 1 calc R . .
C39 C -0.0987(3) 0.6989(2) 0.9329(2) 0.0252(7) Uani 1 1 d . . .
H75 H -0.0107 0.7176 0.9306 0.038 Uiso 1 1 calc R . .
H74 H -0.1346 0.6549 0.8840 0.038 Uiso 1 1 calc R . .
H73 H -0.1071 0.6751 0.9842 0.038 Uiso 1 1 calc R . .
C40 C -0.3157(3) 0.6118(2) 0.65428(19) 0.0219(7) Uani 1 1 d . . .
H76 H -0.3987 0.6065 0.6654 0.026 Uiso 1 1 calc R . .
C41 C -0.2826(3) 0.5552(2) 0.58991(19) 0.0232(7) Uani 1 1 d . . .
H77 H -0.3439 0.5118 0.5558 0.028 Uiso 1 1 calc R . .
C42 C -0.1577(3) 0.56265(19) 0.57589(18) 0.0195(6) Uani 1 1 d . . .
H78 H -0.1338 0.5250 0.5325 0.023 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.5930(5) . ?
Br2 Co1 2.3784(5) . ?
Br3 Co2 2.4333(5) . ?
Br4 Co2 2.4454(5) . ?
Co1 N1 1.945(2) . ?
Co1 P1 2.2552(8) . ?
Co1 P2 2.2751(8) . ?
Co2 N2 2.134(2) . ?
Co2 P3 2.4517(8) . ?
Co2 P4 2.4610(9) . ?
P1 O1 1.6613(19) . ?
P1 C1 1.857(3) . ?
P1 C5 1.884(3) . ?
P2 O2 1.6764(19) . ?
P2 C15 1.867(3) . ?
P2 C11 1.876(3) . ?
P3 O3 1.682(2) . ?
P3 C26 1.868(3) . ?
P3 C22 1.872(3) . ?
P4 O4 1.680(2) . ?
P4 C32 1.872(3) . ?
P4 C36 1.872(3) . ?
O1 C9 1.365(3) . ?
O2 C10 1.348(3) . ?
O3 C30 1.354(3) . ?
O4 C31 1.358(3) . ?
N1 C9 1.352(4) . ?
N1 C10 1.355(3) . ?
N2 C31 1.353(3) . ?
N2 C30 1.355(3) . ?
C1 C2 1.522(4) . ?
C1 C3 1.546(4) . ?
C1 C4 1.549(4) . ?
C5 C8 1.523(4) . ?
C5 C7 1.538(4) . ?
C5 C6 1.553(4) . ?
C9 C21 1.376(4) . ?
C10 C19 1.383(4) . ?
C11 C14 1.533(4) . ?
C11 C13 1.534(4) . ?
C11 C12 1.541(4) . ?
C15 C16 1.537(4) . ?
C15 C17 1.538(4) . ?
C15 C18 1.539(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.390(4) . ?
C22 C25 1.527(4) . ?
C22 C23 1.533(4) . ?
C22 C24 1.538(4) . ?
C26 C29 1.535(4) . ?
C26 C27 1.540(4) . ?
C26 C28 1.540(4) . ?
C30 C42 1.381(4) . ?
C31 C40 1.384(4) . ?
C32 C34 1.527(5) . ?
C32 C33 1.539(5) . ?
C32 C35 1.544(4) . ?
C36 C37 1.531(4) . ?
C36 C38 1.537(4) . ?
C36 C39 1.541(4) . ?
C40 C41 1.375(4) . ?
C41 C42 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P1 81.00(7) . . ?
N1 Co1 P2 82.34(7) . . ?
P1 Co1 P2 156.66(3) . . ?
N1 Co1 Br2 168.83(7) . . ?
P1 Co1 Br2 95.05(2) . . ?
P2 Co1 Br2 98.21(2) . . ?
N1 Co1 Br1 87.53(7) . . ?
P1 Co1 Br1 96.98(2) . . ?
P2 Co1 Br1 98.52(2) . . ?
Br2 Co1 Br1 103.374(18) . . ?
N2 Co2 Br3 107.76(6) . . ?
N2 Co2 Br4 147.30(6) . . ?
Br3 Co2 Br4 104.904(18) . . ?
N2 Co2 P3 77.23(6) . . ?
Br3 Co2 P3 99.00(2) . . ?
Br4 Co2 P3 96.40(2) . . ?
N2 Co2 P4 78.07(6) . . ?
Br3 Co2 P4 100.36(2) . . ?
Br4 Co2 P4 97.57(2) . . ?
P3 Co2 P4 152.28(3) . . ?
O1 P1 C1 101.96(12) . . ?
O1 P1 C5 100.98(12) . . ?
C1 P1 C5 109.60(14) . . ?
O1 P1 Co1 98.49(7) . . ?
C1 P1 Co1 127.61(10) . . ?
C5 P1 Co1 112.98(10) . . ?
O2 P2 C15 101.82(11) . . ?
O2 P2 C11 99.26(12) . . ?
C15 P2 C11 111.29(14) . . ?
O2 P2 Co1 99.53(7) . . ?
C15 P2 Co1 124.24(10) . . ?
C11 P2 Co1 115.13(10) . . ?
O3 P3 C26 99.56(12) . . ?
O3 P3 C22 99.57(11) . . ?
C26 P3 C22 111.22(13) . . ?
O3 P3 Co2 99.25(7) . . ?
C26 P3 Co2 117.08(10) . . ?
C22 P3 Co2 123.72(10) . . ?
O4 P4 C32 100.08(13) . . ?
O4 P4 C36 98.19(12) . . ?
C32 P4 C36 112.14(14) . . ?
O4 P4 Co2 99.25(7) . . ?
C32 P4 Co2 121.45(11) . . ?
C36 P4 Co2 118.89(10) . . ?
C9 O1 P1 115.75(17) . . ?
C10 O2 P2 118.37(16) . . ?
C30 O3 P3 120.17(17) . . ?
C31 O4 P4 121.86(17) . . ?
C9 N1 C10 117.7(2) . . ?
C9 N1 Co1 120.17(17) . . ?
C10 N1 Co1 121.78(18) . . ?
C31 N2 C30 116.4(2) . . ?
C31 N2 Co2 121.87(18) . . ?
C30 N2 Co2 121.62(18) . . ?
C2 C1 C3 106.8(3) . . ?
C2 C1 C4 108.8(3) . . ?
C3 C1 C4 110.9(2) . . ?
C2 C1 P1 108.8(2) . . ?
C3 C1 P1 108.9(2) . . ?
C4 C1 P1 112.5(2) . . ?
C8 C5 C7 110.3(2) . . ?
C8 C5 C6 107.0(3) . . ?
C7 C5 C6 107.6(3) . . ?
C8 C5 P1 109.1(2) . . ?
C7 C5 P1 115.3(2) . . ?
C6 C5 P1 107.2(2) . . ?
N1 C9 O1 117.0(2) . . ?
N1 C9 C21 123.6(2) . . ?
O1 C9 C21 119.4(2) . . ?
O2 C10 N1 117.4(2) . . ?
O2 C10 C19 119.8(2) . . ?
N1 C10 C19 122.7(2) . . ?
C14 C11 C13 109.1(3) . . ?
C14 C11 C12 111.1(3) . . ?
C13 C11 C12 107.6(3) . . ?
C14 C11 P2 109.5(2) . . ?
C13 C11 P2 105.7(2) . . ?
C12 C11 P2 113.5(2) . . ?
C16 C15 C17 109.9(2) . . ?
C16 C15 C18 106.7(2) . . ?
C17 C15 C18 110.0(3) . . ?
C16 C15 P2 116.8(2) . . ?
C17 C15 P2 105.99(19) . . ?
C18 C15 P2 107.3(2) . . ?
C10 C19 C20 117.8(2) . . ?
C19 C20 C21 121.0(3) . . ?
C9 C21 C20 117.2(3) . . ?
C25 C22 C23 111.0(3) . . ?
C25 C22 C24 107.0(2) . . ?
C23 C22 C24 109.4(2) . . ?
C25 C22 P3 116.0(2) . . ?
C23 C22 P3 105.24(19) . . ?
C24 C22 P3 108.04(18) . . ?
C29 C26 C27 110.6(3) . . ?
C29 C26 C28 107.8(3) . . ?
C27 C26 C28 108.6(2) . . ?
C29 C26 P3 114.2(2) . . ?
C27 C26 P3 109.8(2) . . ?
C28 C26 P3 105.52(19) . . ?
O3 C30 N2 118.7(2) . . ?
O3 C30 C42 117.6(2) . . ?
N2 C30 C42 123.7(3) . . ?
N2 C31 O4 118.7(2) . . ?
N2 C31 C40 123.6(3) . . ?
O4 C31 C40 117.7(2) . . ?
C34 C32 C33 110.3(3) . . ?
C34 C32 C35 109.8(3) . . ?
C33 C32 C35 107.4(3) . . ?
C34 C32 P4 107.1(2) . . ?
C33 C32 P4 115.6(2) . . ?
C35 C32 P4 106.5(2) . . ?
C37 C36 C38 110.4(3) . . ?
C37 C36 C39 109.0(3) . . ?
C38 C36 C39 108.5(2) . . ?
C37 C36 P4 109.3(2) . . ?
C38 C36 P4 114.7(2) . . ?
C39 C36 P4 104.8(2) . . ?
C41 C40 C31 118.3(3) . . ?
C40 C41 C42 120.0(3) . . ?
C30 C42 C41 117.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.085
