# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
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data_full
_database_code_depnum_ccdc_archive 'CCDC 1918521'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoBr
_chemical_formula_moiety         'C30 H41 Br Co P3'
_chemical_formula_sum            'C30 H41 Br Co P3'
_chemical_formula_weight         633.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4625(5)
_cell_length_b                   9.5168(5)
_cell_length_c                   17.7628(10)
_cell_angle_alpha                100.843(2)
_cell_angle_beta                 96.323(2)
_cell_angle_gamma                102.954(2)
_cell_volume                     1511.54(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0525 before and 0.0373 after correction. The Ratio of minimum to maximum transmission is 0.8936. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            104517
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6696
_reflns_number_total             6931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0164
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+0.7180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C25(H25), C16(H16), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C2(H2), C24(H24), C22(H22), C23(H23), C6(H6), C12(H12), C3(H3),
 C11(H11), C4(H4), C5(H5), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C15(H15A,
 H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10487(2) 0.74926(2) 0.17666(2) 0.01617(3) Uani 1 1 d . . . . .
Co1 Co 0.26554(2) 0.60662(2) 0.20959(2) 0.01002(4) Uani 1 1 d . . . . .
P1 P 0.36636(3) 0.59007(3) 0.32393(2) 0.01023(5) Uani 1 1 d . . . . .
P3 P 0.14502(3) 0.36588(3) 0.19204(2) 0.01156(6) Uani 1 1 d . . . . .
P2 P 0.49455(3) 0.66056(3) 0.18113(2) 0.01124(6) Uani 1 1 d . . . . .
C21 C 0.20825(13) 0.14164(12) 0.26710(7) 0.0162(2) Uani 1 1 d . . . . .
H21 H 0.1369 0.0721 0.2279 0.019 Uiso 1 1 calc R . . . .
C28 C 0.09982(13) 0.21550(13) 0.10313(7) 0.0176(2) Uani 1 1 d . . . . .
H28 H 0.0374 0.1253 0.1152 0.021 Uiso 1 1 calc R . . . .
C20 C 0.23588(12) 0.29203(12) 0.26676(6) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.34350(13) 0.82261(13) 0.43754(7) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.3952 0.8813 0.4067 0.021 Uiso 1 1 calc R . . . .
C1 C 0.31871(12) 0.66862(12) 0.41737(6) 0.0131(2) Uani 1 1 d . . . . .
C19 C 0.34115(12) 0.39406(12) 0.32555(6) 0.0124(2) Uani 1 1 d . . . . .
C29 C 0.23615(15) 0.17650(14) 0.07524(7) 0.0226(3) Uani 1 1 d . . . . .
H29A H 0.3004 0.2645 0.0648 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.2065 0.0989 0.0276 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.2890 0.1412 0.1154 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.41874(13) 0.34371(13) 0.38183(7) 0.0169(2) Uani 1 1 d . . . . .
H24 H 0.4914 0.4123 0.4208 0.020 Uiso 1 1 calc R . . . .
C22 C 0.28420(14) 0.09300(13) 0.32430(7) 0.0188(2) Uani 1 1 d . . . . .
H22 H 0.2635 -0.0093 0.3245 0.023 Uiso 1 1 calc R . . . .
C7 C 0.56554(12) 0.66887(12) 0.33798(6) 0.0128(2) Uani 1 1 d . . . . .
C25 C -0.04088(12) 0.35883(13) 0.21949(7) 0.0162(2) Uani 1 1 d . . . . .
H25 H -0.0951 0.3997 0.1808 0.019 Uiso 1 1 calc R . . . .
C23 C 0.39029(14) 0.19349(13) 0.38126(7) 0.0195(2) Uani 1 1 d . . . . .
H23 H 0.4434 0.1598 0.4198 0.023 Uiso 1 1 calc R . . . .
C6 C 0.24405(14) 0.58526(14) 0.46411(7) 0.0186(2) Uani 1 1 d . . . . .
H6 H 0.2271 0.4807 0.4518 0.022 Uiso 1 1 calc R . . . .
C12 C 0.65853(13) 0.69673(13) 0.40898(7) 0.0165(2) Uani 1 1 d . . . . .
H12 H 0.6195 0.6708 0.4530 0.020 Uiso 1 1 calc R . . . .
C3 C 0.29371(15) 0.89070(14) 0.50188(7) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.3113 0.9953 0.5148 0.028 Uiso 1 1 calc R . . . .
C16 C 0.56535(12) 0.52024(12) 0.11861(6) 0.0143(2) Uani 1 1 d . . . . .
H16 H 0.4879 0.4737 0.0720 0.017 Uiso 1 1 calc R . . . .
C30 C 0.00956(16) 0.26253(16) 0.03962(7) 0.0268(3) Uani 1 1 d . . . . .
H30A H -0.0848 0.2713 0.0553 0.040 Uiso 1 1 calc GR . . . .
H30B H -0.0078 0.1882 -0.0090 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.0636 0.3581 0.0320 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.58024(13) 0.39802(13) 0.16181(7) 0.0181(2) Uani 1 1 d . . . . .
H17A H 0.6640 0.4356 0.2040 0.027 Uiso 1 1 calc GR . . . .
H17B H 0.5959 0.3136 0.1257 0.027 Uiso 1 1 calc GR . . . .
H17C H 0.4903 0.3667 0.1833 0.027 Uiso 1 1 calc GR . . . .
C14 C 0.45547(14) 0.80391(14) 0.06114(7) 0.0224(2) Uani 1 1 d . . . . .
H14A H 0.4779 0.7213 0.0267 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.4820 0.8933 0.0406 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.3502 0.7806 0.0641 0.034 Uiso 1 1 calc GR . . . .
C18 C 0.70798(13) 0.57646(14) 0.08835(7) 0.0201(2) Uani 1 1 d . . . . .
H18A H 0.6975 0.6553 0.0614 0.030 Uiso 1 1 calc GR . . . .
H18B H 0.7288 0.4950 0.0523 0.030 Uiso 1 1 calc GR . . . .
H18C H 0.7890 0.6151 0.1321 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.80741(13) 0.76202(14) 0.41557(7) 0.0200(2) Uani 1 1 d . . . . .
H11 H 0.8702 0.7793 0.4637 0.024 Uiso 1 1 calc R . . . .
C4 C 0.21820(15) 0.80592(16) 0.54741(8) 0.0274(3) Uani 1 1 d . . . . .
H4 H 0.1832 0.8522 0.5912 0.033 Uiso 1 1 calc R . . . .
C13 C 0.54343(13) 0.82979(13) 0.14240(7) 0.0165(2) Uani 1 1 d . . . . .
H13 H 0.6506 0.8530 0.1389 0.020 Uiso 1 1 calc R . . . .
C26 C -0.13546(14) 0.20516(15) 0.21801(9) 0.0288(3) Uani 1 1 d . . . . .
H26A H -0.1556 0.1451 0.1650 0.043 Uiso 1 1 calc GR . . . .
H26B H -0.2283 0.2140 0.2356 0.043 Uiso 1 1 calc GR . . . .
H26C H -0.0831 0.1579 0.2525 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.19412(15) 0.65388(16) 0.52869(7) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.1432 0.5958 0.5600 0.031 Uiso 1 1 calc R . . . .
C27 C -0.02920(13) 0.46015(15) 0.29873(7) 0.0214(2) Uani 1 1 d . . . . .
H27A H 0.0186 0.4209 0.3390 0.032 Uiso 1 1 calc GR . . . .
H27B H -0.1278 0.4652 0.3091 0.032 Uiso 1 1 calc GR . . . .
H27C H 0.0291 0.5594 0.2990 0.032 Uiso 1 1 calc GR . . . .
C15 C 0.51125(14) 0.95925(13) 0.19721(8) 0.0215(2) Uani 1 1 d . . . . .
H15A H 0.4068 0.9361 0.2020 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.5357 1.0483 0.1763 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.5706 0.9763 0.2484 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.62324(12) 0.70735(12) 0.27302(6) 0.0135(2) Uani 1 1 d . . . . .
C10 C 0.86432(13) 0.80207(14) 0.35153(7) 0.0213(2) Uani 1 1 d . . . . .
H10 H 0.9660 0.8478 0.3561 0.026 Uiso 1 1 calc R . . . .
C9 C 0.77302(13) 0.77541(13) 0.28087(7) 0.0185(2) Uani 1 1 d . . . . .
H9 H 0.8126 0.8036 0.2375 0.022 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 2.35040(19) . ?
Co1 P1 2.1957(3) . ?
Co1 P3 2.2646(3) . ?
Co1 P2 2.2484(3) . ?
P1 C1 1.8346(11) . ?
P1 C19 1.8329(11) . ?
P1 C7 1.8356(11) . ?
P3 C28 1.8579(12) . ?
P3 C20 1.8344(11) . ?
P3 C25 1.8668(12) . ?
P2 C16 1.8634(11) . ?
P2 C13 1.8530(12) . ?
P2 C8 1.8414(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.3974(15) . ?
C21 C22 1.3887(16) . ?
C28 H28 1.0000 . ?
C28 C29 1.5276(17) . ?
C28 C30 1.5334(17) . ?
C20 C19 1.4076(15) . ?
C2 H2 0.9500 . ?
C2 C1 1.4003(16) . ?
C2 C3 1.3874(17) . ?
C1 C6 1.3942(16) . ?
C19 C24 1.3944(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.3920(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3884(17) . ?
C7 C12 1.4001(15) . ?
C7 C8 1.4043(16) . ?
C25 H25 1.0000 . ?
C25 C26 1.5277(17) . ?
C25 C27 1.5266(17) . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.3933(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.3887(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.5320(16) . ?
C16 C18 1.5300(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.5319(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.3910(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C13 H13 1.0000 . ?
C13 C15 1.5298(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 H5 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 C9 1.3995(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.3890(17) . ?
C9 H9 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
P1 Co1 Br1 130.195(10) . . ?
P1 Co1 P3 87.194(11) . . ?
P1 Co1 P2 86.709(12) . . ?
P3 Co1 Br1 111.212(10) . . ?
P2 Co1 Br1 118.799(10) . . ?
P2 Co1 P3 118.409(12) . . ?
C1 P1 Co1 125.47(4) . . ?
C1 P1 C7 102.28(5) . . ?
C19 P1 Co1 108.53(4) . . ?
C19 P1 C1 103.14(5) . . ?
C19 P1 C7 106.03(5) . . ?
C7 P1 Co1 109.81(4) . . ?
C28 P3 Co1 129.85(4) . . ?
C28 P3 C25 101.04(5) . . ?
C20 P3 Co1 106.86(4) . . ?
C20 P3 C28 105.12(5) . . ?
C20 P3 C25 103.34(5) . . ?
C25 P3 Co1 107.83(4) . . ?
C16 P2 Co1 121.38(4) . . ?
C13 P2 Co1 114.85(4) . . ?
C13 P2 C16 105.27(5) . . ?
C8 P2 Co1 107.55(4) . . ?
C8 P2 C16 102.84(5) . . ?
C8 P2 C13 102.80(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.57(11) . . ?
P3 C28 H28 108.2 . . ?
C29 C28 P3 112.75(8) . . ?
C29 C28 H28 108.2 . . ?
C29 C28 C30 110.82(10) . . ?
C30 C28 P3 108.48(9) . . ?
C30 C28 H28 108.2 . . ?
C21 C20 P3 123.63(9) . . ?
C21 C20 C19 119.14(10) . . ?
C19 C20 P3 117.22(8) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 120.97(11) . . ?
C2 C1 P1 116.85(9) . . ?
C6 C1 P1 124.34(9) . . ?
C6 C1 C2 118.32(10) . . ?
C20 C19 P1 116.84(8) . . ?
C24 C19 P1 123.38(9) . . ?
C24 C19 C20 119.77(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.39(11) . . ?
C23 C24 H24 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.20(11) . . ?
C23 C22 H22 119.9 . . ?
C12 C7 P1 123.96(9) . . ?
C12 C7 C8 119.76(10) . . ?
C8 C7 P1 116.23(8) . . ?
P3 C25 H25 106.7 . . ?
C26 C25 P3 115.91(9) . . ?
C26 C25 H25 106.7 . . ?
C27 C25 P3 110.65(8) . . ?
C27 C25 H25 106.7 . . ?
C27 C25 C26 109.67(10) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.90(11) . . ?
C22 C23 H23 120.1 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.61(11) . . ?
C5 C6 H6 119.7 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.45(11) . . ?
C11 C12 H12 119.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.99(12) . . ?
C4 C3 H3 120.0 . . ?
P2 C16 H16 106.8 . . ?
C17 C16 P2 108.86(8) . . ?
C17 C16 H16 106.8 . . ?
C18 C16 P2 116.94(8) . . ?
C18 C16 H16 106.8 . . ?
C18 C16 C17 110.22(9) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.84(11) . . ?
C10 C11 H11 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.72(11) . . ?
C5 C4 H4 120.1 . . ?
P2 C13 H13 109.0 . . ?
C14 C13 P2 109.62(8) . . ?
C14 C13 H13 109.0 . . ?
C15 C13 P2 109.53(8) . . ?
C15 C13 C14 110.52(10) . . ?
C15 C13 H13 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.38(12) . . ?
C4 C5 H5 119.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 P2 116.88(8) . . ?
C9 C8 P2 123.96(9) . . ?
C9 C8 C7 119.14(10) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.21(11) . . ?
C9 C10 H10 119.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.59(11) . . ?
C10 C9 H9 119.7 . . ?

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

data_mkt
_database_code_depnum_ccdc_archive 'CCDC 1918522'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoBrCO
_chemical_formula_moiety         'C30.96 H41 Br Co O0.96 P3, 1.5(C7 H8)'
_chemical_formula_sum            'C41.47 H53 Br Co O0.96 P3'
_chemical_formula_weight         798.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9453(6)
_cell_length_b                   14.9644(8)
_cell_length_c                   23.9133(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.797(3)
_cell_angle_gamma                90
_cell_volume                     3834.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0578 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9227. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7232
_reflns_number_total             8438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+2.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Br1B)=1-FVAR(1)
 Sof(Br1A)=Sof(O1)=Sof(C1)=FVAR(1)
 Fixed Sof: C40A(0.5) C42A(0.5) H42A(0.5) C44A(0.5) H44A(0.5) C43A(0.5)
 H43A(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C41A(0.5) H41A(0.5)
 C45A(0.5) H45A(0.5)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C20(H20), C29(H29), C23(H23)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C15(H15), C16(H16), C17(H17), C7(H7), C3(H3), C9(H9), C4(H4),
 C6(H6), C12(H12), C11(H11), C10(H10), C5(H5), C38(H38), C37(H37), C34(H34),
 C35(H35), C36(H36), C42A(H42A), C44A(H44A), C43A(H43A), C41A(H41A), C45A(H45A)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C32(H32A,H32B,H32C), C39A(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.49000(2) 0.76807(2) 0.32402(2) 0.01722(8) Uani 0.9650(11) 1 d . . P A
1
Co1 Co 0.31799(2) 0.67902(2) 0.26474(2) 0.01227(7) Uani 1 1 d . . . . .
P1 P 0.25367(5) 0.62193(3) 0.33687(2) 0.01167(11) Uani 1 1 d . . . . .
P3 P 0.37876(5) 0.54480(3) 0.24716(2) 0.01313(11) Uani 1 1 d . . . . .
P2 P 0.14593(5) 0.75622(3) 0.24902(2) 0.01386(11) Uani 1 1 d . . . . .
O1 O 0.3916(4) 0.7558(3) 0.16607(12) 0.0282(8) Uani 0.9650(11) 1 d . . P A 1
C26 C 0.3251(2) 0.48797(14) 0.17696(9) 0.0193(4) Uani 1 1 d . . . . .
H26 H 0.3534 0.4244 0.1824 0.023 Uiso 1 1 calc R . . . .
C8 C 0.09161(18) 0.65365(13) 0.33564(8) 0.0137(4) Uani 1 1 d . . . . .
C13 C 0.04743(19) 0.72369(13) 0.29836(9) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.34632(19) 0.37258(14) 0.29370(9) 0.0177(4) Uani 1 1 d . . . . .
H18 H 0.3844 0.3479 0.2649 0.021 Uiso 1 1 calc R . . . .
C20 C 0.16956(19) 0.87952(13) 0.25795(9) 0.0186(4) Uani 1 1 d . . . . .
H20 H 0.2459 0.8938 0.2427 0.022 Uiso 1 1 calc R . . . .
C15 C 0.23443(19) 0.44373(13) 0.37809(8) 0.0160(4) Uani 1 1 d . . . . .
H15 H 0.1967 0.4680 0.4072 0.019 Uiso 1 1 calc R . . . .
C19 C 0.32505(18) 0.46480(13) 0.29494(8) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.3598(3) 0.7231(2) 0.20375(14) 0.0191(6) Uani 0.9650(11) 1 d . . P A 1
C16 C 0.25652(19) 0.35270(14) 0.37654(9) 0.0180(4) Uani 1 1 d . . . . .
H16 H 0.2336 0.3145 0.4044 0.022 Uiso 1 1 calc R . . . .
C21 C 0.2013(2) 0.90275(15) 0.32135(9) 0.0237(5) Uani 1 1 d . . . . .
H21A H 0.1274 0.8940 0.3379 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.2280 0.9653 0.3260 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.2688 0.8639 0.3408 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.26752(17) 0.49997(13) 0.33698(8) 0.0129(4) Uani 1 1 d . . . . .
C17 C 0.31205(19) 0.31727(13) 0.33427(9) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.3266 0.2548 0.3332 0.022 Uiso 1 1 calc R . . . .
C2 C 0.32605(18) 0.65066(13) 0.41095(8) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.2793(2) 0.72015(14) 0.43901(9) 0.0218(5) Uani 1 1 d . . . . .
H7 H 0.2098 0.7536 0.4195 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1836(2) 0.48565(16) 0.15975(10) 0.0262(5) Uani 1 1 d . . . . .
H28A H 0.1485 0.4690 0.1928 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.1584 0.4417 0.1292 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.1527 0.5448 0.1461 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.6053(2) 0.51413(15) 0.32507(9) 0.0220(5) Uani 1 1 d . . . . .
H31A H 0.5874 0.5692 0.3441 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.6958 0.5057 0.3309 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.5680 0.4632 0.3412 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.4300(2) 0.60438(14) 0.44012(9) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.4649 0.5578 0.4213 0.024 Uiso 1 1 calc R . . . .
C30 C 0.6188(2) 0.59430(15) 0.23502(10) 0.0234(5) Uani 1 1 d . . . . .
H30A H 0.5851 0.5979 0.1938 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.7080 0.5801 0.2417 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.6071 0.6518 0.2528 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.54996(19) 0.52089(14) 0.26111(9) 0.0177(4) Uani 1 1 d . . . . .
H29 H 0.5632 0.4626 0.2427 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0162(2) 0.61938(14) 0.37108(9) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.0462 0.5724 0.3970 0.022 Uiso 1 1 calc R . . . .
C22 C 0.0662(2) 0.94027(14) 0.22563(10) 0.0248(5) Uani 1 1 d . . . . .
H22A H 0.0539 0.9283 0.1846 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.0902 1.0029 0.2331 0.037 Uiso 1 1 calc GR . . . .
H22C H -0.0116 0.9285 0.2386 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.4832(2) 0.62537(16) 0.49618(10) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.5541 0.5932 0.5156 0.031 Uiso 1 1 calc R . . . .
C23 C 0.0284(2) 0.74457(15) 0.18094(9) 0.0207(5) Uani 1 1 d . . . . .
H23 H -0.0335 0.7939 0.1801 0.025 Uiso 1 1 calc R . . . .
C6 C 0.3328(2) 0.74121(16) 0.49522(10) 0.0267(5) Uani 1 1 d . . . . .
H6 H 0.2999 0.7889 0.5139 0.032 Uiso 1 1 calc R . . . .
C12 C -0.0714(2) 0.75889(15) 0.29706(9) 0.0207(5) Uani 1 1 d . . . . .
H12 H -0.1010 0.8071 0.2721 0.025 Uiso 1 1 calc R . . . .
C11 C -0.1459(2) 0.72400(15) 0.33174(10) 0.0232(5) Uani 1 1 d . . . . .
H11 H -0.2268 0.7479 0.3305 0.028 Uiso 1 1 calc R . . . .
C27 C 0.3806(3) 0.52522(19) 0.12823(10) 0.0367(6) Uani 1 1 d . . . . .
H27A H 0.3639 0.5895 0.1245 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.3426 0.4951 0.0925 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.4709 0.5150 0.1364 0.055 Uiso 1 1 calc GR . . . .
C10 C -0.1022(2) 0.65380(15) 0.36846(10) 0.0226(5) Uani 1 1 d . . . . .
H10 H -0.1540 0.6292 0.3919 0.027 Uiso 1 1 calc R . . . .
C24 C -0.0445(2) 0.65594(16) 0.17833(10) 0.0263(5) Uani 1 1 d . . . . .
H24A H 0.0144 0.6063 0.1881 0.039 Uiso 1 1 calc GR . . . .
H24B H -0.0940 0.6473 0.1397 0.039 Uiso 1 1 calc GR . . . .
H24C H -0.1001 0.6580 0.2056 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.4337(2) 0.69290(16) 0.52398(9) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.4689 0.7061 0.5628 0.030 Uiso 1 1 calc R . . . .
C25 C 0.0865(2) 0.75664(17) 0.12920(10) 0.0286(5) Uani 1 1 d . . . . .
H25A H 0.1325 0.8132 0.1325 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.0207 0.7575 0.0946 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.1439 0.7071 0.1271 0.043 Uiso 1 1 calc GR . . . .
C38 C -0.2366(3) 0.68238(19) -0.03350(12) 0.0426(7) Uani 1 1 d . . . . .
H38 H -0.2312 0.7293 -0.0597 0.051 Uiso 1 1 calc R . . . .
C33 C -0.1284(3) 0.63662(19) -0.00822(12) 0.0441(7) Uani 1 1 d . . . . .
C37 C -0.3507(3) 0.6615(2) -0.02159(12) 0.0459(7) Uani 1 1 d . . . . .
H37 H -0.4230 0.6937 -0.0395 0.055 Uiso 1 1 calc R . . . .
C34 C -0.1412(4) 0.5686(2) 0.02887(13) 0.0554(9) Uani 1 1 d . . . . .
H34 H -0.0695 0.5357 0.0466 0.066 Uiso 1 1 calc R . . . .
C35 C -0.2557(4) 0.5468(2) 0.04104(13) 0.0613(10) Uani 1 1 d . . . . .
H35 H -0.2618 0.4992 0.0666 0.074 Uiso 1 1 calc R . . . .
C36 C -0.3604(4) 0.5938(2) 0.01647(12) 0.0549(9) Uani 1 1 d . . . . .
H36 H -0.4388 0.5798 0.0255 0.066 Uiso 1 1 calc R . . . .
C32 C -0.0043(3) 0.6607(2) -0.02221(15) 0.0565(9) Uani 1 1 d . . . . .
H32A H 0.0105 0.7249 -0.0165 0.085 Uiso 1 1 calc GR . . . .
H32B H -0.0048 0.6453 -0.0621 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.0623 0.6274 0.0029 0.085 Uiso 1 1 calc GR . . . .
Br1B Br 0.3810(13) 0.7578(11) 0.1865(5) 0.023(3) Uani 0.0350(11) 1 d . . P A 2
C40A C 0.0851(6) 0.4972(4) 0.5092(2) 0.0292(12) Uani 0.5 1 d . . P B -1
C42A C -0.1165(7) 0.4274(5) 0.4708(2) 0.0373(16) Uani 0.5 1 d . . P B -1
H42A H -0.1647 0.3773 0.4549 0.045 Uiso 0.5 1 calc R . P B -1
C44A C -0.1057(9) 0.5815(4) 0.5006(3) 0.0480(18) Uani 0.5 1 d . . P B -1
H44A H -0.1445 0.6371 0.5049 0.058 Uiso 0.5 1 calc R . P B -1
C43A C -0.1747(9) 0.5053(9) 0.4781(5) 0.041(3) Uani 0.5 1 d . . P B -1
H43A H -0.2632 0.5087 0.4680 0.049 Uiso 0.5 1 calc R . P B -1
C39A C 0.2253(8) 0.4917(11) 0.5256(6) 0.041(2) Uani 0.5 1 d . . P B -1
H39A H 0.2514 0.4290 0.5254 0.061 Uiso 0.5 1 calc GR . P B -1
H39B H 0.2536 0.5166 0.5640 0.061 Uiso 0.5 1 calc GR . P B -1
H39C H 0.2620 0.5258 0.4982 0.061 Uiso 0.5 1 calc GR . P B -1
C41A C 0.010(2) 0.4199(14) 0.4858(9) 0.027(3) Uani 0.5 1 d . . P B -1
H41A H 0.0497 0.3647 0.4810 0.032 Uiso 0.5 1 calc R . P B -1
C45A C 0.019(3) 0.5702(17) 0.5154(11) 0.059(9) Uani 0.5 1 d . . P B -1
H45A H 0.0653 0.6203 0.5324 0.070 Uiso 0.5 1 calc R . P B -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
Br1A Co1 2.4977(3) . ?
Co1 P1 2.1673(6) . ?
Co1 P3 2.1836(6) . ?
Co1 P2 2.1756(6) . ?
Co1 C1 1.745(4) . ?
Co1 Br1B 2.427(15) . ?
P1 C8 1.831(2) . ?
P1 C14 1.8312(19) . ?
P1 C2 1.838(2) . ?
P3 C26 1.866(2) . ?
P3 C19 1.833(2) . ?
P3 C29 1.869(2) . ?
P2 C13 1.820(2) . ?
P2 C20 1.869(2) . ?
P2 C23 1.865(2) . ?
O1 C1 1.141(5) . ?
C26 H26 1.0000 . ?
C26 C28 1.520(3) . ?
C26 C27 1.525(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.396(3) . ?
C13 C12 1.398(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(3) . ?
C18 C17 1.384(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.525(3) . ?
C20 C22 1.532(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C14 1.397(3) . ?
C19 C14 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C2 C7 1.391(3) . ?
C2 C3 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.529(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.535(3) . ?
C29 H29 1.0000 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.542(3) . ?
C23 C25 1.513(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C10 H10 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 H5 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C33 1.394(4) . ?
C38 C37 1.372(4) . ?
C33 C34 1.376(4) . ?
C33 C32 1.508(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40A C39A 1.506(9) . ?
C40A C41A 1.46(2) . ?
C40A C45A 1.34(2) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.358(14) . ?
C42A C41A 1.36(3) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.412(16) . ?
C44A C45A 1.35(3) . ?
C43A H43A 0.9500 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C41A H41A 0.9500 . ?
C45A H45A 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
P1 Co1 Br1A 95.073(17) . . ?
P1 Co1 P3 87.24(2) . . ?
P1 Co1 P2 86.35(2) . . ?
P1 Co1 Br1B 174.0(3) . . ?
P3 Co1 Br1A 112.092(18) . . ?
P3 Co1 Br1B 98.8(3) . . ?
P2 Co1 Br1A 109.889(18) . . ?
P2 Co1 P3 137.92(2) . . ?
P2 Co1 Br1B 88.9(3) . . ?
C1 Co1 Br1A 88.67(9) . . ?
C1 Co1 P1 176.05(9) . . ?
C1 Co1 P3 92.54(9) . . ?
C1 Co1 P2 91.19(9) . . ?
C8 P1 Co1 110.88(7) . . ?
C8 P1 C14 109.76(9) . . ?
C8 P1 C2 100.37(9) . . ?
C14 P1 Co1 110.72(7) . . ?
C14 P1 C2 102.27(9) . . ?
C2 P1 Co1 121.93(7) . . ?
C26 P3 Co1 122.70(7) . . ?
C26 P3 C29 101.12(10) . . ?
C19 P3 Co1 109.36(7) . . ?
C19 P3 C26 100.44(9) . . ?
C19 P3 C29 101.61(9) . . ?
C29 P3 Co1 118.38(7) . . ?
C13 P2 Co1 110.65(7) . . ?
C13 P2 C20 106.05(9) . . ?
C13 P2 C23 98.44(10) . . ?
C20 P2 Co1 114.19(7) . . ?
C23 P2 Co1 121.28(7) . . ?
C23 P2 C20 104.27(10) . . ?
P3 C26 H26 106.6 . . ?
C28 C26 P3 111.70(15) . . ?
C28 C26 H26 106.6 . . ?
C28 C26 C27 110.14(19) . . ?
C27 C26 P3 114.81(15) . . ?
C27 C26 H26 106.6 . . ?
C13 C8 P1 114.38(15) . . ?
C9 C8 P1 125.88(16) . . ?
C9 C8 C13 119.52(18) . . ?
C8 C13 P2 116.16(15) . . ?
C8 C13 C12 119.75(19) . . ?
C12 C13 P2 123.83(16) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.27(19) . . ?
P2 C20 H20 106.0 . . ?
C21 C20 P2 109.67(14) . . ?
C21 C20 H20 106.0 . . ?
C21 C20 C22 111.15(18) . . ?
C22 C20 P2 117.23(15) . . ?
C22 C20 H20 106.0 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.12(19) . . ?
C14 C15 H15 119.9 . . ?
C18 C19 P3 123.66(16) . . ?
C14 C19 P3 116.92(14) . . ?
C14 C19 C18 119.27(18) . . ?
O1 C1 Co1 175.7(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.01(19) . . ?
C17 C16 H16 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C14 P1 124.62(15) . . ?
C19 C14 P1 115.13(14) . . ?
C19 C14 C15 120.03(18) . . ?
C18 C17 C16 120.29(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C7 C2 P1 120.76(16) . . ?
C7 C2 C3 118.30(18) . . ?
C3 C2 P1 120.93(15) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
P3 C29 H29 108.6 . . ?
C31 C29 P3 111.62(14) . . ?
C31 C29 C30 109.10(18) . . ?
C31 C29 H29 108.6 . . ?
C30 C29 P3 110.35(14) . . ?
C30 C29 H29 108.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
P2 C23 H23 107.0 . . ?
C24 C23 P2 111.98(15) . . ?
C24 C23 H23 107.0 . . ?
C25 C23 P2 111.88(16) . . ?
C25 C23 H23 107.0 . . ?
C25 C23 C24 111.71(19) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C33 121.8(3) . . ?
C38 C33 C32 120.7(3) . . ?
C34 C33 C38 117.0(3) . . ?
C34 C33 C32 122.3(3) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 H36 120.4 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41A C40A C39A 121.2(12) . . ?
C45A C40A C39A 124.3(16) . . ?
C45A C40A C41A 115(2) . . ?
C43A C42A H42A 119.5 . . ?
C43A C42A C41A 121.0(11) . . ?
C41A C42A H42A 119.5 . . ?
C43A C44A H44A 122.2 . . ?
C45A C44A H44A 122.2 . . ?
C45A C44A C43A 115.7(14) . . ?
C42A C43A C44A 120.9(8) . . ?
C42A C43A H43A 119.5 . . ?
C44A C43A H43A 119.5 . . ?
C40A C39A H39A 109.5 . . ?
C40A C39A H39B 109.5 . . ?
C40A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C40A C41A H41A 120.1 . . ?
C42A C41A C40A 119.8(16) . . ?
C42A C41A H41A 120.1 . . ?
C40A C45A C44A 128(2) . . ?
C40A C45A H45A 116.0 . . ?
C44A C45A H45A 116.0 . . ?

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

data_v18215_mmd
_database_code_depnum_ccdc_archive 'CCDC 1918523'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoCO
_chemical_formula_moiety         '1(C30.98 H41 Br0.02 Co O0.98 P3)'
_chemical_formula_sum            'C30.98 H41 Br0.02 Co O0.98 P3'
_chemical_formula_weight         582.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.843(2)
_cell_length_b                   16.079(3)
_cell_length_c                   17.991(3)
_cell_angle_alpha                109.036(7)
_cell_angle_beta                 92.528(7)
_cell_angle_gamma                90.859(8)
_cell_volume                     2960.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0931 before and 0.0620 after correction. The Ratio of minimum to maximum transmission is 0.9350. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            163632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11895
_reflns_number_total             13550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+0.9748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62B)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62A)=
 Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(Br3)=1-FVAR(2)
 Sof(O2)=Sof(C32)=FVAR(2)
 Sof(Br1)=1-FVAR(3)
 Sof(O1)=Sof(C1)=FVAR(3)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C17(H17), C26(H26), C14(H14), C45(H45), C48(H48), C57(H57),
 C60A(H60A), C60B(H60B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C37(H37), C34(H34), C4(H4), C24(H24), C38(H38), C23(H23),
 C6(H6), C5(H5), C55(H55), C35(H35), C36(H36), C54(H54), C53(H53), C22(H22),
 C25(H25), C56(H56), C13(H13), C44(H44), C41(H41), C12(H12), C43(H43), C10(H10),
  C11(H11), C42(H42)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C18(H18A,H18B,
 H18C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C), C19(H19A,
 H19B,H19C), C49(H49A,H49B,H49C), C47(H47A,H47B,H47C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C15(H15A,H15B,H15C), C50(H50A,H50B,H50C), C61A(H61A,H61B,
 H61C), C62A(H62A,H62B,H62C), C61B(H61D,H61E,H61F), C62B(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.81071(2) 0.19847(2) 0.79543(2) 0.01068(4) Uani 1 1 d . . . . .
Co2 Co 0.35078(2) 0.69641(2) 0.79686(2) 0.01430(5) Uani 1 1 d . . . . .
P3 P 0.62945(3) 0.25871(2) 0.80869(2) 0.01126(7) Uani 1 1 d . . . . .
P1 P 0.80353(3) 0.20068(2) 0.67734(2) 0.01063(7) Uani 1 1 d . . . . .
P2 P 0.98606(3) 0.27172(2) 0.81300(2) 0.01271(7) Uani 1 1 d . . . . .
P5 P 0.54279(3) 0.74214(2) 0.81062(2) 0.01619(7) Uani 1 1 d . . . . .
P6 P 0.18526(3) 0.77343(2) 0.82197(2) 0.01519(7) Uani 1 1 d . . . . .
P4 P 0.34310(3) 0.71311(2) 0.68408(2) 0.01360(7) Uani 1 1 d . . . . .
O1 O 0.8152(3) 0.01609(15) 0.79158(16) 0.0343(6) Uani 0.9763(15) 1 d . . P A 1
O2 O 0.3070(2) 0.51244(15) 0.78130(16) 0.0343(5) Uani 0.9852(15) 1 d . . P B 1
C7 C 0.66970(12) 0.08831(9) 0.53965(7) 0.0171(3) Uani 1 1 d . . . . .
H7 H 0.6090 0.1320 0.5483 0.021 Uiso 1 1 calc R . . . .
C2 C 0.77551(12) 0.10316(8) 0.58956(7) 0.0135(2) Uani 1 1 d . . . . .
C3 C 0.86275(13) 0.03758(9) 0.57552(7) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.9357 0.0469 0.6088 0.021 Uiso 1 1 calc R . . . .
C37 C 0.14714(13) 0.54559(10) 0.48745(8) 0.0223(3) Uani 1 1 d . . . . .
H37 H 0.0721 0.5451 0.4579 0.027 Uiso 1 1 calc R . . . .
C29 C 0.49261(12) 0.18414(8) 0.79968(7) 0.0144(2) Uani 1 1 d . . . . .
H29 H 0.4161 0.2185 0.8013 0.017 Uiso 1 1 calc R . . . .
C34 C 0.36640(13) 0.54807(9) 0.57294(7) 0.0185(3) Uani 1 1 d . . . . .
H34 H 0.4420 0.5484 0.6019 0.022 Uiso 1 1 calc R . . . .
C4 C 0.84496(14) -0.04100(9) 0.51381(8) 0.0218(3) Uani 1 1 d . . . . .
H4 H 0.9050 -0.0851 0.5054 0.026 Uiso 1 1 calc R . . . .
C24 C 0.58593(13) 0.36970(9) 0.60140(7) 0.0180(3) Uani 1 1 d . . . . .
H24 H 0.5837 0.3962 0.5613 0.022 Uiso 1 1 calc R . . . .
C38 C 0.18357(13) 0.62024(9) 0.55057(7) 0.0189(3) Uani 1 1 d . . . . .
H38 H 0.1326 0.6700 0.5641 0.023 Uiso 1 1 calc R . . . .
C23 C 0.49700(13) 0.38830(9) 0.65677(8) 0.0189(3) Uani 1 1 d . . . . .
H23 H 0.4314 0.4255 0.6531 0.023 Uiso 1 1 calc R . . . .
C17 C 0.99367(13) 0.38588(9) 0.88480(8) 0.0187(3) Uani 1 1 d . . . . .
H17 H 0.9556 0.3821 0.9333 0.022 Uiso 1 1 calc R . . . .
C30 C 0.49480(13) 0.14745(9) 0.86831(8) 0.0205(3) Uani 1 1 d . . . . .
H30A H 0.5714 0.1161 0.8690 0.031 Uiso 1 1 calc GR . . . .
H30B H 0.4238 0.1068 0.8618 0.031 Uiso 1 1 calc GR . . . .
H30C H 0.4905 0.1960 0.9180 0.031 Uiso 1 1 calc GR . . . .
C26 C 0.59784(12) 0.35819(9) 0.89540(7) 0.0166(3) Uani 1 1 d . . . . .
H26 H 0.6315 0.4102 0.8831 0.020 Uiso 1 1 calc R . . . .
C6 C 0.65219(13) 0.00975(9) 0.47717(7) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.5802 0.0006 0.4431 0.025 Uiso 1 1 calc R . . . .
C5 C 0.73899(14) -0.05508(9) 0.46435(8) 0.0224(3) Uani 1 1 d . . . . .
H5 H 0.7262 -0.1088 0.4221 0.027 Uiso 1 1 calc R . . . .
C55 C 0.12939(13) 0.89513(9) 0.62267(8) 0.0203(3) Uani 1 1 d . . . . .
H55 H 0.1238 0.9231 0.5836 0.024 Uiso 1 1 calc R . . . .
C33 C 0.29420(12) 0.62261(9) 0.59405(7) 0.0150(3) Uani 1 1 d . . . . .
C27 C 0.67086(13) 0.35605(10) 0.96975(7) 0.0228(3) Uani 1 1 d . . . . .
H27A H 0.6341 0.3110 0.9885 0.034 Uiso 1 1 calc GR . . . .
H27B H 0.6683 0.4137 1.0107 0.034 Uiso 1 1 calc GR . . . .
H27C H 0.7568 0.3421 0.9575 0.034 Uiso 1 1 calc GR . . . .
C20 C 0.68513(11) 0.27628(8) 0.66584(7) 0.0126(2) Uani 1 1 d . . . . .
C35 C 0.32980(14) 0.47356(9) 0.51050(8) 0.0218(3) Uani 1 1 d . . . . .
H35 H 0.3800 0.4234 0.4971 0.026 Uiso 1 1 calc R . . . .
C9 C 1.02945(12) 0.28452(9) 0.71928(7) 0.0159(3) Uani 1 1 d . . . . .
C36 C 0.21968(14) 0.47225(10) 0.46756(8) 0.0226(3) Uani 1 1 d . . . . .
H36 H 0.1943 0.4213 0.4248 0.027 Uiso 1 1 calc R . . . .
C14 C 1.12660(12) 0.22046(9) 0.83895(7) 0.0179(3) Uani 1 1 d . . . . .
H14 H 1.1998 0.2600 0.8414 0.021 Uiso 1 1 calc R . . . .
C28 C 0.46231(13) 0.37721(10) 0.91410(8) 0.0226(3) Uani 1 1 d . . . . .
H28A H 0.4180 0.3861 0.8688 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.4583 0.4304 0.9601 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.4242 0.3273 0.9254 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.59918(12) 0.29864(8) 0.72446(7) 0.0132(2) Uani 1 1 d . . . . .
C54 C 0.04278(14) 0.91102(9) 0.67971(8) 0.0212(3) Uani 1 1 d . . . . .
H54 H -0.0248 0.9474 0.6779 0.025 Uiso 1 1 calc R . . . .
C45 C 0.66295(13) 0.66749(9) 0.82658(8) 0.0198(3) Uani 1 1 d . . . . .
H45 H 0.7461 0.6963 0.8291 0.024 Uiso 1 1 calc R . . . .
C40 C 0.58869(13) 0.75815(9) 0.71864(8) 0.0197(3) Uani 1 1 d . . . . .
C53 C 0.05419(13) 0.87412(9) 0.73949(8) 0.0209(3) Uani 1 1 d . . . . .
H53 H -0.0051 0.8858 0.7786 0.025 Uiso 1 1 calc R . . . .
C22 C 0.50286(12) 0.35286(9) 0.71781(7) 0.0181(3) Uani 1 1 d . . . . .
H22 H 0.4408 0.3657 0.7553 0.022 Uiso 1 1 calc R . . . .
C25 C 0.67826(12) 0.31226(9) 0.60476(7) 0.0166(3) Uani 1 1 d . . . . .
H25 H 0.7372 0.2972 0.5654 0.020 Uiso 1 1 calc R . . . .
C18 C 1.12021(14) 0.43170(10) 0.91198(9) 0.0269(3) Uani 1 1 d . . . . .
H18A H 1.1723 0.3948 0.9335 0.040 Uiso 1 1 calc GR . . . .
H18B H 1.1100 0.4886 0.9528 0.040 Uiso 1 1 calc GR . . . .
H18C H 1.1593 0.4410 0.8671 0.040 Uiso 1 1 calc GR . . . .
C31 C 0.49033(13) 0.10880(9) 0.72118(8) 0.0211(3) Uani 1 1 d . . . . .
H31A H 0.4845 0.1329 0.6777 0.032 Uiso 1 1 calc GR . . . .
H31B H 0.4188 0.0694 0.7174 0.032 Uiso 1 1 calc GR . . . .
H31C H 0.5663 0.0758 0.7181 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.94627(12) 0.24735(8) 0.65471(7) 0.0134(2) Uani 1 1 d . . . . .
C56 C 0.22413(13) 0.83829(9) 0.62276(7) 0.0190(3) Uani 1 1 d . . . . .
H56 H 0.2820 0.8259 0.5827 0.023 Uiso 1 1 calc R . . . .
C48 C 0.58616(14) 0.84926(9) 0.88829(8) 0.0238(3) Uani 1 1 d . . . . .
H48 H 0.5490 0.8469 0.9375 0.029 Uiso 1 1 calc R . . . .
C52 C 0.15263(12) 0.81988(8) 0.74223(7) 0.0160(3) Uani 1 1 d . . . . .
C39 C 0.49488(12) 0.74648(9) 0.65995(7) 0.0165(3) Uani 1 1 d . . . . .
C16 C 1.14485(13) 0.13159(10) 0.77600(8) 0.0256(3) Uani 1 1 d . . . . .
H16A H 1.0709 0.0938 0.7703 0.038 Uiso 1 1 calc GR . . . .
H16B H 1.2164 0.1034 0.7917 0.038 Uiso 1 1 calc GR . . . .
H16C H 1.1590 0.1406 0.7257 0.038 Uiso 1 1 calc GR . . . .
C51 C 0.23502(12) 0.79898(8) 0.68162(7) 0.0155(3) Uani 1 1 d . . . . .
C13 C 0.97412(12) 0.24927(9) 0.58015(7) 0.0170(3) Uani 1 1 d . . . . .
H13 H 0.9188 0.2219 0.5362 0.020 Uiso 1 1 calc R . . . .
C46 C 0.65675(14) 0.58039(10) 0.75890(9) 0.0268(3) Uani 1 1 d . . . . .
H46A H 0.5749 0.5522 0.7552 0.040 Uiso 1 1 calc GR . . . .
H46B H 0.7200 0.5417 0.7685 0.040 Uiso 1 1 calc GR . . . .
H46C H 0.6714 0.5914 0.7095 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.90958(14) 0.44369(10) 0.85308(9) 0.0272(3) Uani 1 1 d . . . . .
H19A H 0.9506 0.4591 0.8116 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.8927 0.4976 0.8959 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.8317 0.4114 0.8313 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.52110(13) 0.75793(9) 0.58854(8) 0.0203(3) Uani 1 1 d . . . . .
H44 H 0.4572 0.7495 0.5487 0.024 Uiso 1 1 calc R . . . .
C41 C 0.70829(14) 0.77959(11) 0.70366(9) 0.0286(3) Uani 1 1 d . . . . .
H41 H 0.7734 0.7857 0.7423 0.034 Uiso 1 1 calc R . . . .
C49 C 0.72306(15) 0.87261(11) 0.90958(10) 0.0338(4) Uani 1 1 d . . . . .
H49A H 0.7634 0.8236 0.9209 0.051 Uiso 1 1 calc GR . . . .
H49B H 0.7320 0.9255 0.9562 0.051 Uiso 1 1 calc GR . . . .
H49C H 0.7617 0.8837 0.8654 0.051 Uiso 1 1 calc GR . . . .
C12 C 1.08149(14) 0.29067(10) 0.56985(8) 0.0237(3) Uani 1 1 d . . . . .
H12 H 1.0991 0.2929 0.5193 0.028 Uiso 1 1 calc R . . . .
C47 C 0.64455(14) 0.65169(10) 0.90467(8) 0.0267(3) Uani 1 1 d . . . . .
H47A H 0.6524 0.7079 0.9478 0.040 Uiso 1 1 calc GR . . . .
H47B H 0.7073 0.6118 0.9128 0.040 Uiso 1 1 calc GR . . . .
H47C H 0.5622 0.6252 0.9034 0.040 Uiso 1 1 calc GR . . . .
C43 C 0.63945(14) 0.78142(10) 0.57533(8) 0.0256(3) Uani 1 1 d . . . . .
H43 H 0.6564 0.7902 0.5270 0.031 Uiso 1 1 calc R . . . .
C10 C 1.13841(14) 0.32487(11) 0.70767(8) 0.0275(3) Uani 1 1 d . . . . .
H10 H 1.1962 0.3499 0.7508 0.033 Uiso 1 1 calc R . . . .
C57 C 0.03692(13) 0.71344(9) 0.82050(8) 0.0213(3) Uani 1 1 d . . . . .
H57 H -0.0309 0.7566 0.8294 0.026 Uiso 1 1 calc R . . . .
C58 C 0.03864(16) 0.67282(10) 0.88626(9) 0.0300(3) Uani 1 1 d . . . . .
H58A H 0.1039 0.6297 0.8781 0.045 Uiso 1 1 calc GR . . . .
H58B H -0.0414 0.6435 0.8858 0.045 Uiso 1 1 calc GR . . . .
H58C H 0.0546 0.7192 0.9371 0.045 Uiso 1 1 calc GR . . . .
C60A C 0.1917(3) 0.8723(4) 0.9132(3) 0.0192(8) Uani 0.730(4) 1 d . . P C 1
H60A H 0.2376 0.9196 0.9000 0.023 Uiso 0.730(4) 1 calc R . P C 1
C59 C 0.01073(14) 0.64272(10) 0.74021(9) 0.0277(3) Uani 1 1 d . . . . .
H59A H 0.0051 0.6705 0.6992 0.042 Uiso 1 1 calc GR . . . .
H59B H -0.0674 0.6114 0.7405 0.042 Uiso 1 1 calc GR . . . .
H59C H 0.0778 0.6009 0.7296 0.042 Uiso 1 1 calc GR . . . .
C11 C 1.16331(15) 0.32891(11) 0.63388(9) 0.0315(4) Uani 1 1 d . . . . .
H11 H 1.2368 0.3580 0.6272 0.038 Uiso 1 1 calc R . . . .
C15 C 1.11607(14) 0.20862(11) 0.91931(8) 0.0267(3) Uani 1 1 d . . . . .
H15A H 1.1065 0.2661 0.9594 0.040 Uiso 1 1 calc GR . . . .
H15B H 1.1909 0.1817 0.9324 0.040 Uiso 1 1 calc GR . . . .
H15C H 1.0440 0.1704 0.9177 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.73314(15) 0.79208(11) 0.63292(9) 0.0306(4) Uani 1 1 d . . . . .
H42 H 0.8145 0.8080 0.6240 0.037 Uiso 1 1 calc R . . . .
C50 C 0.52338(16) 0.92381(11) 0.86753(11) 0.0357(4) Uani 1 1 d . . . . .
H50A H 0.5671 0.9364 0.8257 0.054 Uiso 1 1 calc GR . . . .
H50B H 0.5254 0.9767 0.9142 0.054 Uiso 1 1 calc GR . . . .
H50C H 0.4374 0.9062 0.8494 0.054 Uiso 1 1 calc GR . . . .
C32 C 0.32554(13) 0.58611(13) 0.78860(9) 0.0216(3) Uani 0.9852(15) 1 d . . P B
1
C1 C 0.81337(13) 0.08921(12) 0.79440(9) 0.0196(3) Uani 0.9763(15) 1 d . . P A 1
C61A C 0.2678(3) 0.8559(3) 0.9812(3) 0.0277(8) Uani 0.730(4) 1 d . . P C 1
H61A H 0.2225 0.8140 1.0000 0.042 Uiso 0.730(4) 1 calc GR . P C 1
H61B H 0.2818 0.9115 1.0244 0.042 Uiso 0.730(4) 1 calc GR . P C 1
H61C H 0.3474 0.8316 0.9625 0.042 Uiso 0.730(4) 1 calc GR . P C 1
C62A C 0.0677(2) 0.91119(14) 0.94378(12) 0.0287(6) Uani 0.730(4) 1 d . . P C 1
H62A H 0.0232 0.9291 0.9032 0.043 Uiso 0.730(4) 1 calc GR . P C 1
H62B H 0.0830 0.9625 0.9912 0.043 Uiso 0.730(4) 1 calc GR . P C 1
H62C H 0.0180 0.8667 0.9565 0.043 Uiso 0.730(4) 1 calc GR . P C 1
C60B C 0.1481(8) 0.8722(10) 0.9114(8) 0.017(2) Uani 0.270(4) 1 d . . P C 2
H60B H 0.0573 0.8720 0.9190 0.020 Uiso 0.270(4) 1 calc R . P C 2
C61B C 0.2170(9) 0.8599(8) 0.9819(7) 0.031(2) Uani 0.270(4) 1 d . . P C 2
H61D H 0.1915 0.8034 0.9871 0.046 Uiso 0.270(4) 1 calc GR . P C 2
H61E H 0.1981 0.9078 1.0296 0.046 Uiso 0.270(4) 1 calc GR . P C 2
H61F H 0.3060 0.8606 0.9747 0.046 Uiso 0.270(4) 1 calc GR . P C 2
C62B C 0.1881(7) 0.9594(4) 0.9027(3) 0.0368(18) Uani 0.270(4) 1 d . . P C 2
H62D H 0.2785 0.9638 0.9043 0.055 Uiso 0.270(4) 1 calc GR . P C 2
H62E H 0.1572 1.0079 0.9458 0.055 Uiso 0.270(4) 1 calc GR . P C 2
H62F H 0.1546 0.9626 0.8523 0.055 Uiso 0.270(4) 1 calc GR . P C 2
Br1 Br 0.8222(16) 0.0453(9) 0.8125(9) 0.027(4) Uani 0.0237(15) 1 d . . P A 2
Br3 Br 0.312(3) 0.5411(14) 0.8053(18) 0.034(6) Uani 0.0148(15) 1 d . . P B 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 P3 2.1922(5) . ?
Co1 P1 2.1344(5) . ?
Co1 P2 2.1769(5) . ?
Co1 C1 1.752(2) . ?
Co1 Br1 2.583(15) . ?
Co2 P5 2.1740(5) . ?
Co2 P6 2.1753(5) . ?
Co2 P4 2.1301(5) . ?
Co2 C32 1.747(2) . ?
Co2 Br3 2.58(3) . ?
P3 C29 1.8612(13) . ?
P3 C26 1.8829(13) . ?
P3 C21 1.8476(12) . ?
P1 C2 1.8366(13) . ?
P1 C20 1.8318(13) . ?
P1 C8 1.8288(13) . ?
P2 C17 1.8665(14) . ?
P2 C9 1.8439(13) . ?
P2 C14 1.8562(13) . ?
P5 C45 1.8600(14) . ?
P5 C40 1.8437(13) . ?
P5 C48 1.8676(15) . ?
P6 C52 1.8447(13) . ?
P6 C57 1.8578(15) . ?
P6 C60A 1.873(6) . ?
P6 C60B 1.919(15) . ?
P4 C33 1.8400(13) . ?
P4 C39 1.8367(14) . ?
P4 C51 1.8344(14) . ?
O1 C1 1.161(3) . ?
O2 C32 1.162(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.3929(17) . ?
C7 C6 1.3939(19) . ?
C2 C3 1.3956(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3874(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.3940(19) . ?
C37 C36 1.384(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.5317(16) . ?
C29 C31 1.5305(18) . ?
C34 H34 0.9500 . ?
C34 C33 1.3967(19) . ?
C34 C35 1.3868(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.3823(19) . ?
C24 C25 1.3847(19) . ?
C38 H38 0.9500 . ?
C38 C33 1.3960(18) . ?
C23 H23 0.9500 . ?
C23 C22 1.3921(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.5297(19) . ?
C17 C19 1.532(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.5345(17) . ?
C26 C28 1.5350(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(2) . ?
C5 H5 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.386(2) . ?
C55 C56 1.3854(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 C21 1.3997(18) . ?
C20 C25 1.3988(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C9 C8 1.3996(17) . ?
C9 C10 1.3956(19) . ?
C36 H36 0.9500 . ?
C14 H14 1.0000 . ?
C14 C16 1.5285(19) . ?
C14 C15 1.5273(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 C22 1.3962(18) . ?
C54 H54 0.9500 . ?
C54 C53 1.3894(18) . ?
C45 H45 1.0000 . ?
C45 C46 1.525(2) . ?
C45 C47 1.5278(18) . ?
C40 C39 1.3982(18) . ?
C40 C41 1.397(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.3978(19) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C8 C13 1.3979(17) . ?
C56 H56 0.9500 . ?
C56 C51 1.4010(16) . ?
C48 H48 1.0000 . ?
C48 C49 1.527(2) . ?
C48 C50 1.528(2) . ?
C52 C51 1.3985(19) . ?
C39 C44 1.3964(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.382(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.387(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3881(19) . ?
C57 H57 1.0000 . ?
C57 C58 1.5262(19) . ?
C57 C59 1.531(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60A H60A 1.0000 . ?
C60A C61A 1.542(6) . ?
C60A C62A 1.538(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C60B H60B 1.0000 . ?
C60B C61B 1.513(15) . ?
C60B C62B 1.519(15) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 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 Br1 116.3(4) . . ?
P1 Co1 P3 87.940(14) . . ?
P1 Co1 P2 87.357(15) . . ?
P1 Co1 Br1 116.4(3) . . ?
P2 Co1 P3 124.425(19) . . ?
P2 Co1 Br1 115.2(4) . . ?
C1 Co1 P3 115.85(5) . . ?
C1 Co1 P1 109.40(5) . . ?
C1 Co1 P2 117.85(5) . . ?
P5 Co2 P6 128.80(2) . . ?
P5 Co2 Br3 115.7(6) . . ?
P6 Co2 Br3 111.0(6) . . ?
P4 Co2 P5 87.942(15) . . ?
P4 Co2 P6 87.584(16) . . ?
P4 Co2 Br3 118.8(7) . . ?
C32 Co2 P5 115.87(5) . . ?
C32 Co2 P6 113.24(5) . . ?
C32 Co2 P4 111.08(5) . . ?
C29 P3 Co1 116.94(4) . . ?
C29 P3 C26 103.84(6) . . ?
C26 P3 Co1 121.69(4) . . ?
C21 P3 Co1 107.68(4) . . ?
C21 P3 C29 101.56(6) . . ?
C21 P3 C26 102.45(6) . . ?
C2 P1 Co1 124.48(4) . . ?
C20 P1 Co1 109.55(4) . . ?
C20 P1 C2 103.50(6) . . ?
C8 P1 Co1 111.64(4) . . ?
C8 P1 C2 101.74(6) . . ?
C8 P1 C20 103.84(6) . . ?
C17 P2 Co1 117.53(5) . . ?
C9 P2 Co1 109.67(4) . . ?
C9 P2 C17 104.69(6) . . ?
C9 P2 C14 100.44(6) . . ?
C14 P2 Co1 118.30(5) . . ?
C14 P2 C17 104.13(6) . . ?
C45 P5 Co2 118.21(5) . . ?
C45 P5 C48 102.96(7) . . ?
C40 P5 Co2 109.30(5) . . ?
C40 P5 C45 102.03(6) . . ?
C40 P5 C48 104.02(7) . . ?
C48 P5 Co2 118.30(5) . . ?
C52 P6 Co2 108.93(5) . . ?
C52 P6 C57 100.89(6) . . ?
C52 P6 C60A 103.55(17) . . ?
C52 P6 C60B 100.0(4) . . ?
C57 P6 Co2 117.52(5) . . ?
C57 P6 C60A 106.74(13) . . ?
C57 P6 C60B 94.2(3) . . ?
C60A P6 Co2 117.13(11) . . ?
C60B P6 Co2 130.6(3) . . ?
C33 P4 Co2 121.81(4) . . ?
C39 P4 Co2 111.29(4) . . ?
C39 P4 C33 102.39(6) . . ?
C51 P4 Co2 110.63(4) . . ?
C51 P4 C33 102.09(6) . . ?
C51 P4 C39 107.43(6) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.47(13) . . ?
C6 C7 H7 119.8 . . ?
C7 C2 P1 124.22(10) . . ?
C7 C2 C3 118.42(12) . . ?
C3 C2 P1 117.22(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.21(12) . . ?
C4 C3 H3 119.4 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.35(13) . . ?
P3 C29 H29 108.7 . . ?
C30 C29 P3 110.36(9) . . ?
C30 C29 H29 108.7 . . ?
C31 C29 P3 110.16(9) . . ?
C31 C29 H29 108.7 . . ?
C31 C29 C30 110.23(11) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C33 121.20(12) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.86(13) . . ?
C5 C4 H4 120.1 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.64(11) . . ?
C25 C24 H24 120.2 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C33 120.65(13) . . ?
C33 C38 H38 119.7 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.46(12) . . ?
C22 C23 H23 119.8 . . ?
P2 C17 H17 106.1 . . ?
C18 C17 P2 118.80(10) . . ?
C18 C17 H17 106.1 . . ?
C18 C17 C19 110.25(12) . . ?
C19 C17 P2 108.80(9) . . ?
C19 C17 H17 106.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C26 H26 106.2 . . ?
C27 C26 P3 110.81(9) . . ?
C27 C26 H26 106.2 . . ?
C27 C26 C28 109.41(11) . . ?
C28 C26 P3 117.39(9) . . ?
C28 C26 H26 106.2 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.50(13) . . ?
C5 C6 H6 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.54(12) . . ?
C6 C5 H5 120.2 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C56 C55 C54 119.78(12) . . ?
C34 C33 P4 117.46(10) . . ?
C38 C33 P4 124.01(10) . . ?
C38 C33 C34 118.19(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C20 P1 115.32(9) . . ?
C25 C20 P1 124.48(10) . . ?
C25 C20 C21 120.19(11) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.98(13) . . ?
C36 C35 H35 120.0 . . ?
C8 C9 P2 115.84(10) . . ?
C10 C9 P2 125.56(10) . . ?
C10 C9 C8 118.56(12) . . ?
C37 C36 C35 119.63(13) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
P2 C14 H14 108.8 . . ?
C16 C14 P2 110.01(9) . . ?
C16 C14 H14 108.8 . . ?
C15 C14 P2 110.31(9) . . ?
C15 C14 H14 108.8 . . ?
C15 C14 C16 110.17(12) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C21 P3 116.17(9) . . ?
C22 C21 P3 125.08(10) . . ?
C22 C21 C20 118.63(11) . . ?
C55 C54 H54 119.8 . . ?
C55 C54 C53 120.41(13) . . ?
C53 C54 H54 119.8 . . ?
P5 C45 H45 108.8 . . ?
C46 C45 P5 110.54(9) . . ?
C46 C45 H45 108.8 . . ?
C46 C45 C47 110.38(12) . . ?
C47 C45 P5 109.43(10) . . ?
C47 C45 H45 108.8 . . ?
C39 C40 P5 116.10(10) . . ?
C41 C40 P5 125.12(10) . . ?
C41 C40 C39 118.77(12) . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.24(13) . . ?
C52 C53 H53 119.9 . . ?
C23 C22 C21 120.54(12) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C25 C20 120.35(12) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C8 P1 114.94(9) . . ?
C13 C8 P1 124.88(10) . . ?
C13 C8 C9 120.16(12) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C51 120.33(13) . . ?
C51 C56 H56 119.8 . . ?
P5 C48 H48 106.2 . . ?
C49 C48 P5 118.34(11) . . ?
C49 C48 H48 106.2 . . ?
C49 C48 C50 109.91(13) . . ?
C50 C48 P5 109.33(10) . . ?
C50 C48 H48 106.2 . . ?
C53 C52 P6 124.71(10) . . ?
C53 C52 C51 119.23(11) . . ?
C51 C52 P6 116.06(10) . . ?
C40 C39 P4 115.08(9) . . ?
C44 C39 P4 124.89(10) . . ?
C44 C39 C40 120.01(12) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C56 C51 P4 125.78(10) . . ?
C52 C51 P4 114.30(9) . . ?
C52 C51 C56 119.76(12) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.54(12) . . ?
C12 C13 H13 119.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.55(13) . . ?
C43 C44 H44 119.7 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.79(14) . . ?
C42 C41 H41 119.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.53(12) . . ?
C11 C12 H12 120.2 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.69(13) . . ?
C42 C43 H43 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.80(13) . . ?
C11 C10 H10 119.6 . . ?
P6 C57 H57 108.3 . . ?
C58 C57 P6 110.73(10) . . ?
C58 C57 H57 108.3 . . ?
C58 C57 C59 110.73(12) . . ?
C59 C57 P6 110.44(10) . . ?
C59 C57 H57 108.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P6 C60A H60A 106.2 . . ?
C61A C60A P6 111.8(3) . . ?
C61A C60A H60A 106.2 . . ?
C62A C60A P6 117.1(3) . . ?
C62A C60A H60A 106.2 . . ?
C62A C60A C61A 108.7(4) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C12 C11 C10 120.36(14) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.14(14) . . ?
C43 C42 H42 119.9 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C32 Co2 178.23(19) . . ?
O1 C1 Co1 178.20(18) . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
P6 C60B H60B 109.4 . . ?
C61B C60B P6 106.5(8) . . ?
C61B C60B H60B 109.4 . . ?
C61B C60B C62B 109.7(9) . . ?
C62B C60B P6 112.3(7) . . ?
C62B C60B H60B 109.4 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?

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

data_v18277
_database_code_depnum_ccdc_archive 'CCDC 1918527'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoCOH
_chemical_formula_moiety         'C31 H42 Co O P3'
_chemical_formula_sum            'C31 H42 Co O P3'
_chemical_formula_weight         582.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4357(4)
_cell_length_b                   9.6576(6)
_cell_length_c                   17.4658(8)
_cell_angle_alpha                102.756(3)
_cell_angle_beta                 98.244(2)
_cell_angle_gamma                103.517(3)
_cell_volume                     1477.06(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1004 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.9231. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.184
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            104914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6375
_reflns_number_total             6787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.6764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C26(H26), C29(H29), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C22(H22), C6(H6), C23(H23), C4(H4), C5(H5), C7(H7),
 C12(H12), C9(H9), C10(H10), C11(H11), C3(H3)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26869(2) 0.57945(2) 0.20083(2) 0.01053(4) Uani 1 1 d . . . . .
P2 P 0.48957(3) 0.66126(3) 0.18359(2) 0.01209(6) Uani 1 1 d . . . . .
P1 P 0.36722(3) 0.57723(3) 0.31767(2) 0.01099(6) Uani 1 1 d . . . . .
P3 P 0.13666(3) 0.35799(3) 0.18625(2) 0.01211(6) Uani 1 1 d . . . . .
O1 O 0.07609(10) 0.77437(10) 0.20600(6) 0.0279(2) Uani 1 1 d . . . . .
C14 C 0.53237(12) 0.83127(13) 0.14863(7) 0.0177(2) Uani 1 1 d . . . . .
H14 H 0.6415 0.8617 0.1493 0.021 Uiso 1 1 calc R . . . .
C25 C 0.22482(12) 0.28237(12) 0.26242(7) 0.0138(2) Uani 1 1 d . . . . .
C16 C 0.44681(14) 0.80230(15) 0.06290(8) 0.0254(3) Uani 1 1 d . . . . .
H16A H 0.4748 0.7240 0.0273 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.4712 0.8928 0.0451 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.3396 0.7716 0.0613 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.18953(13) 0.13442(13) 0.26360(7) 0.0179(2) Uani 1 1 d . . . . .
H24 H 0.1121 0.0636 0.2234 0.022 Uiso 1 1 calc R . . . .
C21 C 0.41775(13) 0.33950(13) 0.38148(7) 0.0175(2) Uani 1 1 d . . . . .
H21 H 0.4960 0.4095 0.4216 0.021 Uiso 1 1 calc R . . . .
C22 C 0.38275(14) 0.19217(13) 0.38140(7) 0.0200(2) Uani 1 1 d . . . . .
H22 H 0.4377 0.1608 0.4210 0.024 Uiso 1 1 calc R . . . .
C18 C 0.71346(13) 0.59498(15) 0.09427(7) 0.0226(3) Uani 1 1 d . . . . .
H18A H 0.7032 0.6757 0.0703 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.7361 0.5177 0.0551 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.7944 0.6328 0.1418 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.19882(14) 0.66166(15) 0.52474(7) 0.0235(3) Uani 1 1 d . . . . .
H6 H 0.1507 0.6077 0.5576 0.028 Uiso 1 1 calc R . . . .
C20 C 0.33843(12) 0.38563(12) 0.32286(6) 0.0133(2) Uani 1 1 d . . . . .
C2 C 0.31535(11) 0.66501(12) 0.41020(6) 0.0137(2) Uani 1 1 d . . . . .
C1 C 0.15513(12) 0.69916(12) 0.20502(7) 0.0159(2) Uani 1 1 d . . . . .
C23 C 0.26729(14) 0.09019(13) 0.32339(7) 0.0200(2) Uani 1 1 d . . . . .
H23 H 0.2412 -0.0104 0.3245 0.024 Uiso 1 1 calc R . . . .
C4 C 0.29347(14) 0.89150(14) 0.49429(8) 0.0226(2) Uani 1 1 d . . . . .
H4 H 0.3104 0.9956 0.5062 0.027 Uiso 1 1 calc R . . . .
C5 C 0.22264(14) 0.81293(15) 0.54229(7) 0.0248(3) Uani 1 1 d . . . . .
H5 H 0.1907 0.8630 0.5870 0.030 Uiso 1 1 calc R . . . .
C27 C -0.00050(14) 0.24907(15) 0.02504(7) 0.0249(3) Uani 1 1 d . . . . .
H27A H -0.0950 0.2582 0.0397 0.037 Uiso 1 1 calc GR . . . .
H27B H -0.0205 0.1718 -0.0252 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.0546 0.3433 0.0180 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.24502(13) 0.58786(13) 0.45910(7) 0.0181(2) Uani 1 1 d . . . . .
H7 H 0.2284 0.4838 0.4476 0.022 Uiso 1 1 calc R . . . .
C12 C 0.77614(12) 0.78735(14) 0.29235(7) 0.0198(2) Uani 1 1 d . . . . .
H12 H 0.8151 0.8228 0.2509 0.024 Uiso 1 1 calc R . . . .
C8 C 0.56868(11) 0.66406(12) 0.34131(7) 0.0138(2) Uani 1 1 d . . . . .
C9 C 0.66291(13) 0.68901(13) 0.41526(7) 0.0173(2) Uani 1 1 d . . . . .
H9 H 0.6240 0.6571 0.4576 0.021 Uiso 1 1 calc R . . . .
C26 C 0.09237(13) 0.20827(13) 0.09182(7) 0.0181(2) Uani 1 1 d . . . . .
H26 H 0.0307 0.1165 0.1011 0.022 Uiso 1 1 calc R . . . .
C31 C -0.04152(13) 0.43686(16) 0.29375(7) 0.0236(3) Uani 1 1 d . . . . .
H31A H 0.0035 0.3920 0.3325 0.035 Uiso 1 1 calc GR . . . .
H31B H -0.1413 0.4401 0.3022 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.0206 0.5374 0.3011 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.62493(12) 0.71238(12) 0.27909(7) 0.0146(2) Uani 1 1 d . . . . .
C15 C 0.49350(14) 0.95518(14) 0.20512(8) 0.0250(3) Uani 1 1 d . . . . .
H15A H 0.3874 0.9252 0.2065 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.5151 1.0444 0.1860 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.5530 0.9755 0.2592 0.037 Uiso 1 1 calc GR . . . .
C29 C -0.05290(12) 0.34506(13) 0.20879(7) 0.0175(2) Uani 1 1 d . . . . .
H29 H -0.1043 0.3916 0.1716 0.021 Uiso 1 1 calc R . . . .
C10 C 0.81335(13) 0.76044(14) 0.42703(7) 0.0211(2) Uani 1 1 d . . . . .
H10 H 0.8778 0.7752 0.4770 0.025 Uiso 1 1 calc R . . . .
C17 C 0.56773(12) 0.53051(13) 0.11853(7) 0.0158(2) Uani 1 1 d . . . . .
H17 H 0.4912 0.4827 0.0678 0.019 Uiso 1 1 calc R . . . .
C11 C 0.86946(13) 0.81015(14) 0.36582(8) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.9722 0.8600 0.3742 0.027 Uiso 1 1 calc R . . . .
C3 C 0.33944(13) 0.81794(13) 0.42891(7) 0.0174(2) Uani 1 1 d . . . . .
H3 H 0.3880 0.8724 0.3964 0.021 Uiso 1 1 calc R . . . .
C19 C 0.58443(13) 0.40814(14) 0.15889(7) 0.0196(2) Uani 1 1 d . . . . .
H19A H 0.6699 0.4468 0.2041 0.029 Uiso 1 1 calc GR . . . .
H19B H 0.6002 0.3259 0.1200 0.029 Uiso 1 1 calc GR . . . .
H19C H 0.4938 0.3733 0.1784 0.029 Uiso 1 1 calc GR . . . .
C30 C -0.15411(14) 0.19001(15) 0.19634(10) 0.0303(3) Uani 1 1 d . . . . .
H30A H -0.1720 0.1353 0.1399 0.045 Uiso 1 1 calc GR . . . .
H30B H -0.2492 0.1968 0.2110 0.045 Uiso 1 1 calc GR . . . .
H30C H -0.1061 0.1384 0.2301 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.23214(14) 0.17616(14) 0.06697(7) 0.0232(2) Uani 1 1 d . . . . .
H28A H 0.2963 0.2660 0.0597 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.2041 0.0984 0.0164 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.2859 0.1434 0.1088 0.035 Uiso 1 1 calc GR . . . .
H H 0.236(2) 0.544(2) 0.1136(11) 0.043(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.1387(3) . ?
Co1 P1 2.1247(3) . ?
Co1 P3 2.1480(3) . ?
Co1 C1 1.7476(12) . ?
Co1 H 1.456(18) . ?
P2 C14 1.8535(12) . ?
P2 C13 1.8406(11) . ?
P2 C17 1.8632(11) . ?
P1 C20 1.8308(11) . ?
P1 C2 1.8400(11) . ?
P1 C8 1.8341(11) . ?
P3 C25 1.8413(11) . ?
P3 C26 1.8581(12) . ?
P3 C29 1.8679(11) . ?
O1 C1 1.1557(14) . ?
C14 H14 1.0000 . ?
C14 C16 1.5280(17) . ?
C14 C15 1.5258(17) . ?
C25 C24 1.3948(16) . ?
C25 C20 1.4032(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.3910(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3831(17) . ?
C21 C20 1.3945(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3874(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.5301(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.3813(19) . ?
C6 C7 1.3929(17) . ?
C2 C7 1.3920(16) . ?
C2 C3 1.3959(16) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.3891(19) . ?
C4 C3 1.3872(17) . ?
C5 H5 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.5344(16) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.4007(15) . ?
C12 C11 1.3896(17) . ?
C8 C9 1.3963(15) . ?
C8 C13 1.3979(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3890(16) . ?
C26 H26 1.0000 . ?
C26 C28 1.5231(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.5258(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.5264(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3871(18) . ?
C17 H17 1.0000 . ?
C17 C19 1.5302(16) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
P2 Co1 P3 130.987(13) . . ?
P2 Co1 H 81.6(7) . . ?
P1 Co1 P2 87.250(12) . . ?
P1 Co1 P3 87.644(12) . . ?
P1 Co1 H 158.4(7) . . ?
P3 Co1 H 85.9(7) . . ?
C1 Co1 P2 117.25(4) . . ?
C1 Co1 P1 111.23(4) . . ?
C1 Co1 P3 109.97(4) . . ?
C1 Co1 H 90.3(7) . . ?
C14 P2 Co1 118.05(4) . . ?
C14 P2 C17 104.65(5) . . ?
C13 P2 Co1 110.40(4) . . ?
C13 P2 C14 102.73(5) . . ?
C13 P2 C17 101.17(5) . . ?
C17 P2 Co1 117.60(4) . . ?
C20 P1 Co1 109.12(4) . . ?
C20 P1 C2 102.59(5) . . ?
C20 P1 C8 107.54(5) . . ?
C2 P1 Co1 124.10(4) . . ?
C8 P1 Co1 111.56(4) . . ?
C8 P1 C2 100.60(5) . . ?
C25 P3 Co1 108.35(4) . . ?
C25 P3 C26 104.23(5) . . ?
C25 P3 C29 102.76(5) . . ?
C26 P3 Co1 124.02(4) . . ?
C26 P3 C29 100.91(5) . . ?
C29 P3 Co1 114.26(4) . . ?
P2 C14 H14 108.7 . . ?
C16 C14 P2 110.38(8) . . ?
C16 C14 H14 108.7 . . ?
C15 C14 P2 109.77(8) . . ?
C15 C14 H14 108.7 . . ?
C15 C14 C16 110.65(10) . . ?
C24 C25 P3 125.71(9) . . ?
C24 C25 C20 118.99(10) . . ?
C20 C25 P3 115.29(8) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.29(11) . . ?
C23 C24 H24 119.9 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.20(11) . . ?
C20 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.93(11) . . ?
C23 C22 H22 120.0 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.28(12) . . ?
C7 C6 H6 119.9 . . ?
C25 C20 P1 114.75(8) . . ?
C21 C20 P1 125.06(9) . . ?
C21 C20 C25 120.18(10) . . ?
C7 C2 P1 124.19(9) . . ?
C7 C2 C3 118.43(10) . . ?
C3 C2 P1 117.23(8) . . ?
O1 C1 Co1 177.62(10) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.36(11) . . ?
C22 C23 H23 119.8 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.00(12) . . ?
C6 C5 C4 119.69(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.66(11) . . ?
C2 C7 H7 119.7 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.31(11) . . ?
C9 C8 P1 125.26(9) . . ?
C9 C8 C13 120.18(10) . . ?
C13 C8 P1 114.51(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.14(11) . . ?
C10 C9 H9 119.9 . . ?
P3 C26 H26 108.1 . . ?
C27 C26 P3 109.60(8) . . ?
C27 C26 H26 108.1 . . ?
C28 C26 P3 112.06(8) . . ?
C28 C26 C27 110.87(10) . . ?
C28 C26 H26 108.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C12 C13 P2 125.84(9) . . ?
C8 C13 P2 114.97(8) . . ?
C8 C13 C12 119.11(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C29 H29 106.6 . . ?
C31 C29 P3 110.40(8) . . ?
C31 C29 H29 106.6 . . ?
C31 C29 C30 109.50(10) . . ?
C30 C29 P3 116.63(9) . . ?
C30 C29 H29 106.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.93(11) . . ?
C11 C10 H10 120.0 . . ?
P2 C17 H17 106.8 . . ?
C18 C17 P2 117.47(8) . . ?
C18 C17 H17 106.8 . . ?
C18 C17 C19 109.92(9) . . ?
C19 C17 P2 108.59(8) . . ?
C19 C17 H17 106.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.30(11) . . ?
C10 C11 H11 119.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.93(11) . . ?
C4 C3 H3 119.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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

data_full_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1918524'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoCONaDME3
_chemical_formula_moiety         'C43 H71 Co Na O7 P3'
_chemical_formula_sum            'C43 H71 Co Na O7 P3'
_chemical_formula_weight         874.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1659(4)
_cell_length_b                   16.1007(5)
_cell_length_c                   26.6135(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.3840(10)
_cell_angle_gamma                90
_cell_volume                     4744.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0933 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.9426. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            103826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10157
_reflns_number_total             10881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.7820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.035) H14(0.036) H22(0.041) H13(0.035) H7(0.04) H3(0.043)
 H29(0.038) H26(0.038) H11(0.04) H25(0.041) H24(0.052) H17(0.04) H12(0.041)
 H6(0.05) H5(0.054) H16A(0.07) H16B(0.07) H16C(0.07) H27A(0.069) H27B(0.069)
 H27C(0.069) H23(0.051) H4(0.055) H30A(0.07) H30B(0.07) H30C(0.07) H28A(0.084)
 H28B(0.084) H28C(0.084) H15A(0.079) H15B(0.079) H15C(0.079) H18A(0.072)
 H18B(0.072) H18C(0.072) H19A(0.074) H19B(0.074) H19C(0.074) H37A(0.081)
 H37B(0.081) H31A(0.095) H31B(0.095) H31C(0.095) H36A(0.098) H36B(0.098)
 H36C(0.098) H34A(0.069) H34B(0.069) H35A(0.089) H35B(0.089) H35C(0.089)
 H38A(0.096) H38B(0.096) H39A(0.14) H39B(0.14) H39C(0.14) H42A(0.1) H42B(0.1)
 H43A(0.198) H43B(0.198) H43C(0.198) H32A(0.162) H32B(0.162) H32C(0.162)
 H40A(0.12) H40B(0.12) H40C(0.12) H41A(0.069) H41B(0.069) H41C(0.093)
 H41D(0.093) H40D(0.134) H40E(0.134) H40F(0.134) H42C(0.072) H42D(0.072)
 H43D(0.121) H43E(0.121) H43F(0.121)
 Fixed X: H10(0.2526) H14(0.286) H22(0.7456) H13(0.6403) H7(0.6586) H3(0.921)
 H29(0.8062) H26(0.6265) H11(0.2914) H25(0.7929) H24(0.8698) H17(0.1891)
 H12(0.4856) H6(0.8048) H5(1.0096) H16A(0.4808) H16B(0.4228) H16C(0.5194)
 H27A(0.5192) H27B(0.4355) H27C(0.415) H23(0.8429) H4(1.066) H30A(0.8669)
 H30B(0.9596) H30C(0.9072) H28A(0.448) H28B(0.4451) H28C(0.556) H15A(0.3557)
 H15B(0.2836) H15C(0.2224) H18A(0.2485) H18B(0.159) H18C(0.3011) H19A(0.3104)
 H19B(0.1685) H19C(0.221) H37A(0.8635) H37B(0.9643) H31A(0.7055) H31B(0.8403)
 H31C(0.7316) H36A(0.7266) H36B(0.8217) H36C(0.7218) H34A(0.5578) H34B(0.5371)
 H35A(0.8446) H35B(0.7401) H35C(0.7629) H38A(1.0632) H38B(1.0544) H39A(0.9669)
 H39B(1.0582) H39C(1.077) H42A(0.7156) H42B(0.7801) H43A(0.674) H43B(0.7097)
 H43C(0.6034) H32A(0.445) H32B(0.4414) H32C(0.3416) H40A(1.0354) H40B(1.0391)
 H40C(1.0934) H41A(0.7337) H41B(0.841) H41C(0.9667) H41D(0.9112) H40D(1.0498)
 H40E(1.0067) H40F(1.0383) H42C(0.8849) H42D(0.7475) H43D(0.7803) H43E(0.6537)
 H43F(0.6705)
 Fixed Y: H10(0.5501) H14(0.5855) H22(0.8908) H13(0.513) H7(0.4944) H3(0.6478)
 H29(0.9404) H26(0.9664) H11(0.4412) H25(0.6035) H24(0.6749) H17(0.6925)
 H12(0.4222) H6(0.4028) H5(0.433) H16A(0.532) H16B(0.5388) H16C(0.6062)
 H27A(0.8688) H27B(0.9482) H27C(0.8652) H23(0.8183) H4(0.5549) H30A(0.7991)
 H30B(0.8718) H30C(0.813) H28A(0.9518) H28B(1.0255) H28C(1.0178) H15A(0.7226)
 H15B(0.6444) H15C(0.7024) H18A(0.8131) H18B(0.8377) H18C(0.8529) H19A(0.7552)
 H19B(0.7694) H19C(0.6772) H37A(0.6902) H37B(0.6231) H31A(0.9936) H31B(0.9723)
 H31C(0.9114) H36A(0.5774) H36B(0.5369) H36C(0.6004) H34A(0.7055) H34B(0.6231)
 H35A(0.6489) H35B(0.585) H35C(0.6661) H38A(0.7237) H38B(0.7537) H39A(0.9312)
 H39B(0.8937) H39C(0.8739) H42A(0.9064) H42B(0.993) H43A(0.9736) H43B(1.0413)
 H43C(0.9765) H32A(0.8504) H32B(0.9216) H32C(0.8497) H40A(0.7298) H40B(0.7791)
 H40C(0.8208) H41A(0.8456) H41B(0.8848) H41C(0.9221) H41D(0.9045) H40D(0.7723)
 H40E(0.8041) H40F(0.8697) H42C(0.9787) H42D(0.9902) H43D(1.0367) H43E(1.0339)
 H43F(0.9837)
 Fixed Z: H10(0.3009) H14(0.3915) H22(0.2288) H13(0.257) H7(0.3741) H3(0.3381)
 H29(0.3264) H26(0.2736) H11(0.2478) H25(0.2431) H24(0.178) H17(0.3373)
 H12(0.2256) H6(0.4116) H5(0.4125) H16A(0.4089) H16B(0.4607) H16C(0.4476)
 H27A(0.2201) H27B(0.2253) H27C(0.2561) H23(0.1702) H4(0.3753) H30A(0.3896)
 H30B(0.3807) H30C(0.3346) H28A(0.3409) H28B(0.3005) H28C(0.3447) H15A(0.4567)
 H15B(0.4747) H15C(0.4297) H18A(0.3853) H18B(0.3357) H18C(0.3376) H19A(0.2575)
 H19B(0.2574) H19C(0.2552) H37A(0.4522) H37B(0.4728) H31A(0.3903) H31B(0.415)
 H31C(0.4237) H36A(0.5377) H36B(0.5047) H36C(0.479) H34A(0.6512) H34B(0.6173)
 H35A(0.6294) H35B(0.6389) H35C(0.6735) H38A(0.5274) H38B(0.4696) H39A(0.5241)
 H39B(0.4883) H39C(0.5478) H42A(0.6396) H42B(0.6323) H43A(0.5073) H43B(0.5507)
 H43C(0.556) H32A(0.5153) H32B(0.557) H32C(0.5517) H40A(0.6271) H40B(0.6795)
 H40C(0.6328) H41A(0.6505) H41B(0.6898) H41C(0.6309) H41D(0.6831) H40D(0.6399)
 H40E(0.6916) H40F(0.6501) H42C(0.6276) H42D(0.638) H43D(0.5413) H43E(0.5634)
 H43F(0.5129)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.57497(2) 0.74924(2) 0.36992(2) 0.01810(5) Uani 1 1 d . . . . .
P2 P 0.40554(2) 0.68626(2) 0.35442(2) 0.02016(6) Uani 1 1 d . . . . .
P1 P 0.65558(2) 0.65822(2) 0.32900(2) 0.01895(6) Uani 1 1 d . . . . .
P3 P 0.64315(3) 0.84274(2) 0.32393(2) 0.02099(6) Uani 1 1 d . . . . .
Na1 Na 0.76731(5) 0.78427(3) 0.55063(2) 0.03430(12) Uani 1 1 d . . . . .
O4 O 0.85538(10) 0.65418(6) 0.52298(4) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.63423(10) 0.78228(8) 0.47744(4) 0.0454(3) Uani 1 1 d . . . . .
O2 O 0.68003(10) 0.68868(8) 0.60461(4) 0.0457(3) Uani 1 1 d . . . . .
C2 C 0.77334(10) 0.58115(7) 0.35188(4) 0.0243(2) Uani 1 1 d . . . . .
O5 O 0.94297(11) 0.81195(8) 0.50934(5) 0.0589(3) Uani 1 1 d . . . . .
O6A O 0.9149(9) 0.8201(9) 0.6256(5) 0.0592(19) Uani 0.509(7) 1 d . . P A 1
C8 C 0.53951(10) 0.58615(7) 0.29789(4) 0.0216(2) Uani 1 1 d . . . . .
O7A O 0.7603(14) 0.9324(10) 0.5674(5) 0.069(3) Uani 0.509(7) 1 d . . P A 1
C9 C 0.42329(10) 0.59830(7) 0.31091(4) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.60940(10) 0.76999(8) 0.43336(4) 0.0256(2) Uani 1 1 d . . . . .
C20 C 0.72249(10) 0.70443(7) 0.27540(4) 0.0238(2) Uani 1 1 d . . . . .
C10 C 0.33168(11) 0.54301(8) 0.29200(5) 0.0290(2) Uani 1 1 d . . . . .
H10 H 0.2526 0.5501 0.3009 0.035 Uiso 1 1 calc R . . . .
C21 C 0.71047(10) 0.79095(7) 0.27187(4) 0.0239(2) Uani 1 1 d . . . . .
C14 C 0.35131(11) 0.62353(8) 0.40702(5) 0.0298(2) Uani 1 1 d . . . . .
H14 H 0.2860 0.5855 0.3915 0.036 Uiso 1 1 calc R . . . .
C22 C 0.75526(13) 0.83233(8) 0.23199(5) 0.0339(3) Uani 1 1 d . . . . .
H22 H 0.7456 0.8908 0.2288 0.041 Uiso 1 1 calc R . . . .
C13 C 0.56149(11) 0.52071(8) 0.26599(5) 0.0292(2) Uani 1 1 d . . . . .
H13 H 0.6403 0.5130 0.2570 0.035 Uiso 1 1 calc R . . . .
C7 C 0.74161(12) 0.50748(8) 0.37418(5) 0.0332(3) Uani 1 1 d . . . . .
H7 H 0.6586 0.4944 0.3741 0.040 Uiso 1 1 calc R . . . .
C3 C 0.89621(11) 0.59801(9) 0.35287(6) 0.0360(3) Uani 1 1 d . . . . .
H3 H 0.9210 0.6478 0.3381 0.043 Uiso 1 1 calc R . . . .
C29 C 0.78366(12) 0.90013(8) 0.35222(5) 0.0320(3) Uani 1 1 d . . . . .
H29 H 0.8062 0.9404 0.3264 0.038 Uiso 1 1 calc R . . . .
C26 C 0.56408(12) 0.93175(8) 0.28752(5) 0.0315(3) Uani 1 1 d . . . . .
H26 H 0.6265 0.9664 0.2736 0.038 Uiso 1 1 calc R . . . .
C11 C 0.35461(12) 0.47804(8) 0.26046(5) 0.0335(3) Uani 1 1 d . . . . .
H11 H 0.2914 0.4412 0.2478 0.040 Uiso 1 1 calc R . . . .
O3 O 0.50107(16) 0.81374(11) 0.58494(6) 0.0801(5) Uani 1 1 d . . . . .
C25 C 0.78291(12) 0.66201(8) 0.24031(5) 0.0340(3) Uani 1 1 d . . . . .
H25 H 0.7929 0.6035 0.2431 0.041 Uiso 1 1 calc R . . . .
C24 C 0.82845(14) 0.70424(10) 0.20149(6) 0.0431(3) Uani 1 1 d . . . . .
H24 H 0.8698 0.6749 0.1780 0.052 Uiso 1 1 calc R . . . .
C17 C 0.25355(11) 0.72902(9) 0.32652(5) 0.0330(3) Uani 1 1 d . . . . .
H17 H 0.1891 0.6925 0.3373 0.040 Uiso 1 1 calc R . . . .
C12 C 0.46973(13) 0.46667(8) 0.24728(5) 0.0340(3) Uani 1 1 d . . . . .
H12 H 0.4856 0.4222 0.2256 0.041 Uiso 1 1 calc R . . . .
C6 C 0.82871(14) 0.45265(9) 0.39660(6) 0.0420(3) Uani 1 1 d . . . . .
H6 H 0.8048 0.4028 0.4116 0.050 Uiso 1 1 calc R . . . .
C5 C 0.94984(14) 0.47032(10) 0.39713(6) 0.0447(4) Uani 1 1 d . . . . .
H5 H 1.0096 0.4330 0.4125 0.054 Uiso 1 1 calc R . . . .
C16 C 0.45251(14) 0.57046(10) 0.43340(6) 0.0467(4) Uani 1 1 d . . . . .
H16A H 0.4808 0.5320 0.4089 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.4228 0.5388 0.4607 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.5194 0.6062 0.4476 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.47557(15) 0.90075(10) 0.24335(6) 0.0460(4) Uani 1 1 d . . . . .
H27A H 0.5192 0.8688 0.2201 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.4355 0.9482 0.2253 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.4150 0.8652 0.2561 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.81332(14) 0.78931(10) 0.19720(6) 0.0421(3) Uani 1 1 d . . . . .
H23 H 0.8429 0.8183 0.1702 0.051 Uiso 1 1 calc R . . . .
C4 C 0.98276(13) 0.54254(10) 0.37522(6) 0.0459(4) Uani 1 1 d . . . . .
H4 H 1.0660 0.5549 0.3753 0.055 Uiso 1 1 calc R . . . .
C30 C 0.88864(13) 0.84074(11) 0.36545(7) 0.0470(4) Uani 1 1 d . . . . .
H30A H 0.8669 0.7991 0.3896 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.9596 0.8718 0.3807 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.9072 0.8130 0.3346 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.49734(18) 0.98659(11) 0.32144(7) 0.0562(4) Uani 1 1 d . . . . .
H28A H 0.4480 0.9518 0.3409 0.084 Uiso 1 1 calc GR . . . .
H28B H 0.4451 1.0255 0.3005 0.084 Uiso 1 1 calc GR . . . .
H28C H 0.5560 1.0178 0.3447 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.29856(17) 0.67812(12) 0.44544(6) 0.0528(4) Uani 1 1 d . . . . .
H15A H 0.3557 0.7226 0.4567 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.2836 0.6444 0.4747 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.2224 0.7024 0.4297 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.23925(15) 0.81602(10) 0.34822(7) 0.0482(4) Uani 1 1 d . . . . .
H18A H 0.2485 0.8131 0.3853 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.1590 0.8377 0.3357 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.3011 0.8529 0.3376 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.23689(16) 0.73303(11) 0.26905(6) 0.0492(4) Uani 1 1 d . . . . .
H19A H 0.3104 0.7552 0.2575 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.1685 0.7694 0.2574 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.2210 0.6772 0.2552 0.074 Uiso 1 1 calc GR . . . .
C37 C 0.9201(2) 0.67291(13) 0.48210(7) 0.0672(6) Uani 1 1 d . . . . .
H37A H 0.8635 0.6902 0.4522 0.081 Uiso 1 1 calc R . . . .
H37B H 0.9643 0.6231 0.4728 0.081 Uiso 1 1 calc R . . . .
C33 C 0.47858(17) 0.72896(15) 0.57866(7) 0.0575(5) Uani 1 1 d . . . . .
C31 C 0.76349(17) 0.94868(13) 0.39952(7) 0.0635(5) Uani 1 1 d . . . . .
H31A H 0.7055 0.9936 0.3903 0.095 Uiso 1 1 calc GR . . . .
H31B H 0.8403 0.9723 0.4150 0.095 Uiso 1 1 calc GR . . . .
H31C H 0.7316 0.9114 0.4237 0.095 Uiso 1 1 calc GR . . . .
C36 C 0.77521(19) 0.58704(12) 0.51012(8) 0.0652(5) Uani 1 1 d . . . . .
H36A H 0.7266 0.5774 0.5377 0.098 Uiso 1 1 calc GR . . . .
H36B H 0.8217 0.5369 0.5047 0.098 Uiso 1 1 calc GR . . . .
H36C H 0.7218 0.6004 0.4790 0.098 Uiso 1 1 calc GR . . . .
C34 C 0.56161(16) 0.68220(14) 0.61707(7) 0.0571(5) Uani 1 1 d . . . . .
H34A H 0.5578 0.7055 0.6512 0.069 Uiso 1 1 calc R . . . .
H34B H 0.5371 0.6231 0.6173 0.069 Uiso 1 1 calc R . . . .
C35 C 0.76338(18) 0.64367(13) 0.63929(7) 0.0592(5) Uani 1 1 d . . . . .
H35A H 0.8446 0.6489 0.6294 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.7401 0.5850 0.6389 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.7629 0.6661 0.6735 0.089 Uiso 1 1 calc GR . . . .
C38 C 1.0067(2) 0.74105(15) 0.49751(11) 0.0802(7) Uani 1 1 d . . . . .
H38A H 1.0632 0.7237 0.5274 0.096 Uiso 1 1 calc R . . . .
H38B H 1.0544 0.7537 0.4696 0.096 Uiso 1 1 calc R . . . .
C39 C 1.0170(2) 0.88317(17) 0.51806(12) 0.0933(8) Uani 1 1 d . . . . .
H39A H 0.9669 0.9312 0.5241 0.140 Uiso 1 1 calc GR . . . .
H39B H 1.0582 0.8937 0.4883 0.140 Uiso 1 1 calc GR . . . .
H39C H 1.0770 0.8739 0.5478 0.140 Uiso 1 1 calc GR . . . .
C42B C 0.7801(13) 0.9334(8) 0.6231(6) 0.084(4) Uani 0.491(7) 1 d . . P A 2
H42A H 0.7156 0.9064 0.6396 0.100 Uiso 0.491(7) 1 calc R . P A 2
H42B H 0.7801 0.9930 0.6323 0.100 Uiso 0.491(7) 1 calc R . P A 2
C43A C 0.6820(14) 0.9842(8) 0.5439(6) 0.132(5) Uani 0.509(7) 1 d . . P A 1
H43A H 0.6740 0.9736 0.5073 0.198 Uiso 0.509(7) 1 calc GR . P A 1
H43B H 0.7097 1.0413 0.5507 0.198 Uiso 0.509(7) 1 calc GR . P A 1
H43C H 0.6034 0.9765 0.5560 0.198 Uiso 0.509(7) 1 calc GR . P A 1
C32 C 0.4266(3) 0.86259(19) 0.54952(11) 0.1078(11) Uani 1 1 d . . . . .
H32A H 0.4450 0.8504 0.5153 0.162 Uiso 1 1 calc GR . . . .
H32B H 0.4414 0.9216 0.5570 0.162 Uiso 1 1 calc GR . . . .
H32C H 0.3416 0.8497 0.5517 0.162 Uiso 1 1 calc GR . . . .
C40A C 1.0296(7) 0.7847(5) 0.6426(3) 0.0800(19) Uani 0.509(7) 1 d . . P A 1
H40A H 1.0354 0.7298 0.6271 0.120 Uiso 0.509(7) 1 calc GR . P A 1
H40B H 1.0391 0.7791 0.6795 0.120 Uiso 0.509(7) 1 calc GR . P A 1
H40C H 1.0934 0.8208 0.6328 0.120 Uiso 0.509(7) 1 calc GR . P A 1
C41A C 0.8125(5) 0.8745(3) 0.65354(13) 0.0576(14) Uani 0.509(7) 1 d . . P A 1
H41A H 0.7337 0.8456 0.6505 0.069 Uiso 0.509(7) 1 calc R . P A 1
H41B H 0.8410 0.8848 0.6898 0.069 Uiso 0.509(7) 1 calc R . P A 1
H33A H 0.4901(18) 0.7112(13) 0.5446(8) 0.062(6) Uiso 1 1 d . . . . .
H33B H 0.392(2) 0.7220(16) 0.5831(9) 0.084(7) Uiso 1 1 d . . . . .
C41B C 0.8982(7) 0.8973(3) 0.64584(18) 0.078(2) Uani 0.491(7) 1 d . . P A 2
H41C H 0.9667 0.9221 0.6309 0.093 Uiso 0.491(7) 1 calc R . P A 2
H41D H 0.9112 0.9045 0.6831 0.093 Uiso 0.491(7) 1 calc R . P A 2
O6B O 0.8817(9) 0.8132(9) 0.6322(5) 0.0575(18) Uani 0.491(7) 1 d . . P A 2
C40B C 1.0035(9) 0.8150(6) 0.6553(4) 0.089(2) Uani 0.491(7) 1 d . . P A 2
H40D H 1.0498 0.7723 0.6399 0.134 Uiso 0.491(7) 1 calc GR . P A 2
H40E H 1.0067 0.8041 0.6916 0.134 Uiso 0.491(7) 1 calc GR . P A 2
H40F H 1.0383 0.8697 0.6501 0.134 Uiso 0.491(7) 1 calc GR . P A 2
C42A C 0.8046(12) 0.9517(7) 0.6245(5) 0.060(2) Uani 0.509(7) 1 d . . P A 1
H42C H 0.8849 0.9787 0.6276 0.072 Uiso 0.509(7) 1 calc R . P A 1
H42D H 0.7475 0.9902 0.6380 0.072 Uiso 0.509(7) 1 calc R . P A 1
O7B O 0.7518(11) 0.9281(9) 0.5769(5) 0.0486(14) Uani 0.491(7) 1 d . . P A 2
C43B C 0.7106(13) 1.0019(7) 0.5460(4) 0.080(3) Uani 0.491(7) 1 d . . P A 2
H43D H 0.7803 1.0367 0.5413 0.121 Uiso 0.491(7) 1 calc GR . P A 2
H43E H 0.6537 1.0339 0.5634 0.121 Uiso 0.491(7) 1 calc GR . P A 2
H43F H 0.6705 0.9837 0.5129 0.121 Uiso 0.491(7) 1 calc GR . 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 P2 2.1394(3) . ?
Co1 P1 2.0966(3) . ?
Co1 P3 2.1410(3) . ?
Co1 C1 1.7155(12) . ?
P2 C9 1.8559(11) . ?
P2 C14 1.8880(12) . ?
P2 C17 1.8925(13) . ?
P1 C2 1.8531(11) . ?
P1 C8 1.8536(11) . ?
P1 C20 1.8496(12) . ?
P3 C21 1.8567(12) . ?
P3 C29 1.8917(12) . ?
P3 C26 1.8847(13) . ?
Na1 O4 2.4662(11) . ?
Na1 O1 2.2934(11) . ?
Na1 O2 2.3964(12) . ?
Na1 O5 2.4098(13) . ?
Na1 O6A 2.486(12) . ?
Na1 O7A 2.429(16) . ?
Na1 O6B 2.419(13) . ?
Na1 O7B 2.432(15) . ?
O4 C37 1.414(2) . ?
O4 C36 1.417(2) . ?
O1 C1 1.1869(15) . ?
O2 C34 1.4078(19) . ?
O2 C35 1.422(2) . ?
C2 C7 1.3924(18) . ?
C2 C3 1.3955(17) . ?
O5 C38 1.402(3) . ?
O5 C39 1.415(3) . ?
O6A C40A 1.422(14) . ?
O6A C41A 1.688(13) . ?
C8 C9 1.3993(16) . ?
C8 C13 1.3945(16) . ?
O7A C43A 1.309(19) . ?
O7A C42A 1.567(19) . ?
C9 C10 1.3999(16) . ?
C20 C21 1.4015(17) . ?
C20 C25 1.3983(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3854(18) . ?
C21 C22 1.3989(16) . ?
C14 H14 1.0000 . ?
C14 C16 1.5153(19) . ?
C14 C15 1.523(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3826(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.3869(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3899(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3921(19) . ?
C29 H29 1.0000 . ?
C29 C30 1.519(2) . ?
C29 C31 1.523(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.520(2) . ?
C26 C28 1.524(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
O3 C33 1.394(3) . ?
O3 C32 1.414(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.3868(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.531(2) . ?
C17 C19 1.518(2) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.380(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.485(4) . ?
C33 C34 1.492(3) . ?
C33 H33A 0.97(2) . ?
C33 H33B 0.99(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42B H42A 0.9900 . ?
C42B H42B 0.9900 . ?
C42B C41B 1.496(17) . ?
C42B O7B 1.23(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.460(13) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B O6B 1.408(15) . ?
O6B C40B 1.419(14) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
O7B C43B 1.484(17) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 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
P2 Co1 P3 126.411(13) . . ?
P1 Co1 P2 89.802(12) . . ?
P1 Co1 P3 89.229(12) . . ?
C1 Co1 P2 111.28(4) . . ?
C1 Co1 P1 126.20(4) . . ?
C1 Co1 P3 111.99(4) . . ?
C9 P2 Co1 108.62(4) . . ?
C9 P2 C14 97.15(5) . . ?
C9 P2 C17 101.26(6) . . ?
C14 P2 Co1 118.06(4) . . ?
C14 P2 C17 97.39(6) . . ?
C17 P2 Co1 129.01(5) . . ?
C2 P1 Co1 129.14(4) . . ?
C2 P1 C8 98.83(5) . . ?
C8 P1 Co1 110.33(4) . . ?
C20 P1 Co1 111.25(4) . . ?
C20 P1 C2 100.54(5) . . ?
C20 P1 C8 103.64(5) . . ?
C21 P3 Co1 108.58(4) . . ?
C21 P3 C29 96.99(6) . . ?
C21 P3 C26 99.54(6) . . ?
C29 P3 Co1 116.97(4) . . ?
C26 P3 Co1 130.62(4) . . ?
C26 P3 C29 98.22(6) . . ?
O4 Na1 O6A 100.8(3) . . ?
O1 Na1 O4 88.53(4) . . ?
O1 Na1 O2 103.36(5) . . ?
O1 Na1 O5 95.27(5) . . ?
O1 Na1 O6A 167.1(3) . . ?
O1 Na1 O7A 97.9(3) . . ?
O1 Na1 O6B 167.1(4) . . ?
O1 Na1 O7B 101.3(3) . . ?
O2 Na1 O4 80.90(4) . . ?
O2 Na1 O5 144.07(5) . . ?
O2 Na1 O6A 86.9(3) . . ?
O2 Na1 O7A 119.7(3) . . ?
O2 Na1 O6B 78.1(2) . . ?
O2 Na1 O7B 113.0(3) . . ?
O5 Na1 O4 69.01(4) . . ?
O5 Na1 O6A 80.1(2) . . ?
O5 Na1 O7A 87.1(3) . . ?
O5 Na1 O6B 90.4(2) . . ?
O5 Na1 O7B 92.7(3) . . ?
O7A Na1 O4 155.8(3) . . ?
O7A Na1 O6A 70.0(5) . . ?
O6B Na1 O4 104.3(4) . . ?
O6B Na1 O7B 66.9(5) . . ?
O7B Na1 O4 160.1(3) . . ?
C37 O4 Na1 108.14(10) . . ?
C37 O4 C36 110.26(15) . . ?
C36 O4 Na1 117.14(10) . . ?
C1 O1 Na1 152.30(10) . . ?
C34 O2 Na1 130.95(10) . . ?
C34 O2 C35 111.45(13) . . ?
C35 O2 Na1 115.70(10) . . ?
C7 C2 P1 120.12(9) . . ?
C7 C2 C3 117.46(11) . . ?
C3 C2 P1 122.02(10) . . ?
C38 O5 Na1 114.73(11) . . ?
C38 O5 C39 113.19(18) . . ?
C39 O5 Na1 124.57(15) . . ?
C40A O6A Na1 129.8(9) . . ?
C40A O6A C41A 134.5(10) . . ?
C41A O6A Na1 93.3(5) . . ?
C9 C8 P1 114.79(8) . . ?
C13 C8 P1 125.26(9) . . ?
C13 C8 C9 119.85(10) . . ?
C43A O7A Na1 125.0(11) . . ?
C43A O7A C42A 116.5(14) . . ?
C42A O7A Na1 111.0(9) . . ?
C8 C9 P2 115.98(8) . . ?
C8 C9 C10 118.69(10) . . ?
C10 C9 P2 125.30(9) . . ?
O1 C1 Co1 178.29(12) . . ?
C21 C20 P1 114.00(8) . . ?
C25 C20 P1 126.58(9) . . ?
C25 C20 C21 119.41(10) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.97(12) . . ?
C11 C10 H10 119.5 . . ?
C20 C21 P3 116.16(8) . . ?
C22 C21 P3 124.81(9) . . ?
C22 C21 C20 118.92(10) . . ?
P2 C14 H14 107.9 . . ?
C16 C14 P2 110.74(9) . . ?
C16 C14 H14 107.9 . . ?
C16 C14 C15 110.13(12) . . ?
C15 C14 P2 112.19(10) . . ?
C15 C14 H14 107.9 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.91(13) . . ?
C23 C22 H22 119.5 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.85(12) . . ?
C12 C13 H13 119.6 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.44(13) . . ?
C6 C7 H7 119.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.67(14) . . ?
C4 C3 H3 119.7 . . ?
P3 C29 H29 108.2 . . ?
C30 C29 P3 111.15(9) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 108.86(14) . . ?
C31 C29 P3 112.11(10) . . ?
C31 C29 H29 108.2 . . ?
P3 C26 H26 108.2 . . ?
C27 C26 P3 111.29(9) . . ?
C27 C26 H26 108.2 . . ?
C27 C26 C28 109.24(13) . . ?
C28 C26 P3 111.63(10) . . ?
C28 C26 H26 108.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.14(11) . . ?
C12 C11 H11 119.9 . . ?
C33 O3 C32 112.5(2) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.83(12) . . ?
C24 C25 H25 119.6 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.64(12) . . ?
C23 C24 H24 120.2 . . ?
P2 C17 H17 108.4 . . ?
C18 C17 P2 108.46(10) . . ?
C18 C17 H17 108.4 . . ?
C19 C17 P2 113.47(10) . . ?
C19 C17 H17 108.4 . . ?
C19 C17 C18 109.62(13) . . ?
C13 C12 C11 119.48(12) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.28(14) . . ?
C5 C6 H6 119.9 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.07(13) . . ?
C4 C5 H5 120.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 C24 120.24(12) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.08(14) . . ?
C5 C4 H4 119.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
O4 C37 C38 108.92(17) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
O3 C33 C34 108.99(16) . . ?
O3 C33 H33A 110.8(13) . . ?
O3 C33 H33B 104.9(15) . . ?
C34 C33 H33A 110.2(13) . . ?
C34 C33 H33B 112.9(15) . . ?
H33A C33 H33B 108.9(18) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C34 C33 108.72(14) . . ?
O2 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C38 C37 109.39(17) . . ?
O5 C38 H38A 109.8 . . ?
O5 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H42A C42B H42B 107.1 . . ?
C41B C42B H42A 107.7 . . ?
C41B C42B H42B 107.7 . . ?
O7B C42B H42A 107.7 . . ?
O7B C42B H42B 107.7 . . ?
O7B C42B C41B 118.4(12) . . ?
O7A C43A H43A 109.5 . . ?
O7A C43A H43B 109.5 . . ?
O7A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6A C40A H40A 109.5 . . ?
O6A C40A H40B 109.5 . . ?
O6A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O6A C41A H41A 111.4 . . ?
O6A C41A H41B 111.4 . . ?
H41A C41A H41B 109.3 . . ?
C42A C41A O6A 101.9(8) . . ?
C42A C41A H41A 111.4 . . ?
C42A C41A H41B 111.4 . . ?
C42B C41B H41C 111.6 . . ?
C42B C41B H41D 111.6 . . ?
H41C C41B H41D 109.4 . . ?
O6B C41B C42B 101.0(8) . . ?
O6B C41B H41C 111.6 . . ?
O6B C41B H41D 111.6 . . ?
C41B O6B Na1 116.9(8) . . ?
C41B O6B C40B 77.5(8) . . ?
C40B O6B Na1 139.3(8) . . ?
O6B C40B H40D 109.5 . . ?
O6B C40B H40E 109.5 . . ?
O6B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O7A C42A H42C 109.8 . . ?
O7A C42A H42D 109.8 . . ?
C41A C42A O7A 109.6(9) . . ?
C41A C42A H42C 109.8 . . ?
C41A C42A H42D 109.8 . . ?
H42C C42A H42D 108.2 . . ?
C42B O7B Na1 109.5(10) . . ?
C42B O7B C43B 121.3(14) . . ?
C43B O7B Na1 129.1(9) . . ?
O7B C43B H43D 109.5 . . ?
O7B C43B H43E 109.5 . . ?
O7B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

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

data_qqq
_database_code_depnum_ccdc_archive 'CCDC 1918526'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoCOSitBuPh2
_chemical_formula_moiety         '0.95(C47 H60 Co O P3 Si), 0.05(Co O P3 Si)'
_chemical_formula_sum            'C44.53 H56.84 Co O P3 Si'
_chemical_formula_weight         787.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4158(11)
_cell_length_b                   16.6407(12)
_cell_length_c                   12.8005(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.289(4)
_cell_angle_gamma                90
_cell_volume                     2209.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0705 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.9285. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39679
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                9766
_reflns_number_total             10112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 4447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+1.2869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P2) = Uanis(P2A)
Uanis(P3A) = Uanis(P3)
Uanis(P1A) = Uanis(P1)
Uanis(O2) = Uanis(C1)
Uanis(Si1A) = Uanis(O1)
Uanis(Co1) = Uanis(Co2)
3. Others
 Sof(Co2)=Sof(P1A)=Sof(P2A)=Sof(P3A)=Sof(Si1A)=Sof(O2)=1-FVAR(1)
 Sof(Co1)=Sof(P1)=Sof(P2)=Sof(P3)=Sof(Si1)=Sof(O1)=Sof(C1)=Sof(C3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C22(H22), C23(H23), C24(H24), C25(H25), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35094(4) 0.43533(2) 0.26180(4) 0.01303(11) Uani 0.9473(10) 1 d . . P A
1
P1 P 0.32968(8) 0.53596(5) 0.16017(7) 0.01288(17) Uani 0.9473(10) 1 d . . P A 1
P2 P 0.17843(7) 0.38412(5) 0.18140(8) 0.01252(16) Uani 0.9473(10) 1 d . . P A 1
P3 P 0.53027(8) 0.40737(5) 0.19856(7) 0.01221(18) Uani 0.9473(10) 1 d . . P A 1
Si1 Si 0.33577(9) 0.46765(6) 0.59613(7) 0.0212(2) Uani 0.9473(10) 1 d . . P A 1
O1 O 0.4047(3) 0.4496(2) 0.4865(2) 0.0357(7) Uani 0.9473(10) 1 d . . P A 1
C1 C 0.3701(3) 0.4410(2) 0.3902(3) 0.0176(6) Uani 0.9473(10) 1 d . . P A 1
C3 C 0.2822(3) 0.6377(2) 0.1996(3) 0.0172(6) Uani 0.9473(10) 1 d . . P A 1
C4 C 0.1626(3) 0.6725(2) 0.1691(3) 0.0211(7) Uani 0.9473(10) 1 d . . P A 1
H4 H 0.1033 0.6455 0.1203 0.025 Uiso 0.9473(10) 1 calc R . P A 1
C5 C 0.1297(4) 0.7465(2) 0.2100(3) 0.0280(8) Uani 0.9473(10) 1 d . . P A 1
H5 H 0.0477 0.7694 0.1894 0.034 Uiso 0.9473(10) 1 calc R . P A 1
C6 C 0.2159(4) 0.7872(2) 0.2805(4) 0.0347(9) Uani 0.9473(10) 1 d . . P A 1
H6 H 0.1932 0.8379 0.3075 0.042 Uiso 0.9473(10) 1 calc R . P A 1
C7 C 0.3354(4) 0.7534(3) 0.3113(4) 0.0367(10) Uani 0.9473(10) 1 d . . P A 1
H7 H 0.3949 0.7811 0.3593 0.044 Uiso 0.9473(10) 1 calc R . P A 1
C8 C 0.3677(3) 0.6788(2) 0.2717(3) 0.0280(8) Uani 0.9473(10) 1 d . . P A 1
H8 H 0.4489 0.6555 0.2939 0.034 Uiso 0.9473(10) 1 calc R . P A 1
C9 C 0.2110(3) 0.51271(19) 0.0485(2) 0.0147(6) Uani 0.9473(10) 1 d . . P A 1
C10 C 0.1891(3) 0.5600(2) -0.0411(3) 0.0183(6) Uani 0.9473(10) 1 d . . P A 1
H10 H 0.2395 0.6069 -0.0485 0.022 Uiso 0.9473(10) 1 calc R . P A 1
C11 C 0.0935(3) 0.5391(2) -0.1201(3) 0.0214(7) Uani 0.9473(10) 1 d . . P A 1
H11 H 0.0797 0.5710 -0.1817 0.026 Uiso 0.9473(10) 1 calc R . P A 1
C12 C 0.0183(3) 0.4710(2) -0.1079(3) 0.0233(7) Uani 0.9473(10) 1 d . . P A 1
H12 H -0.0478 0.4570 -0.1608 0.028 Uiso 0.9473(10) 1 calc R . P A 1
C13 C 0.0397(3) 0.4235(2) -0.0186(2) 0.0196(7) Uani 0.9473(10) 1 d . . P A 1
H13 H -0.0126 0.3775 -0.0108 0.024 Uiso 0.9473(10) 1 calc R . P A 1
C14 C 0.1377(3) 0.4428(2) 0.0604(2) 0.0143(5) Uani 0.9473(10) 1 d . . P A 1
C15 C 0.0289(3) 0.3993(2) 0.2501(2) 0.0157(6) Uani 0.9473(10) 1 d . . P A 1
H15 H -0.0470 0.3793 0.2037 0.019 Uiso 0.9473(10) 1 calc R . P A 1
C16 C 0.0364(3) 0.3529(2) 0.3535(3) 0.0227(7) Uani 0.9473(10) 1 d . . P A 1
H16A H 0.0328 0.2951 0.3390 0.034 Uiso 0.9473(10) 1 calc GR . P A 1
H16B H -0.0363 0.3682 0.3928 0.034 Uiso 0.9473(10) 1 calc GR . P A 1
H16C H 0.1175 0.3658 0.3951 0.034 Uiso 0.9473(10) 1 calc GR . P A 1
C17 C 0.0111(3) 0.4890(2) 0.2699(3) 0.0200(7) Uani 0.9473(10) 1 d . . P A 1
H17A H 0.0888 0.5104 0.3093 0.030 Uiso 0.9473(10) 1 calc GR . P A 1
H17B H -0.0632 0.4970 0.3104 0.030 Uiso 0.9473(10) 1 calc GR . P A 1
H17C H -0.0036 0.5172 0.2026 0.030 Uiso 0.9473(10) 1 calc GR . P A 1
C18 C 0.1686(3) 0.2765(2) 0.1379(3) 0.0183(6) Uani 0.9473(10) 1 d . . P A 1
H18 H 0.2122 0.2737 0.0716 0.022 Uiso 0.9473(10) 1 calc R . P A 1
C19 C 0.2482(3) 0.2242(2) 0.2179(3) 0.0226(7) Uani 0.9473(10) 1 d . . P A 1
H19A H 0.3351 0.2467 0.2312 0.034 Uiso 0.9473(10) 1 calc GR . P A 1
H19B H 0.2538 0.1695 0.1901 0.034 Uiso 0.9473(10) 1 calc GR . P A 1
H19C H 0.2067 0.2227 0.2835 0.034 Uiso 0.9473(10) 1 calc GR . P A 1
C20 C 0.0348(4) 0.2380(2) 0.1132(3) 0.0292(8) Uani 0.9473(10) 1 d . . P A 1
H20A H -0.0091 0.2348 0.1776 0.044 Uiso 0.9473(10) 1 calc GR . P A 1
H20B H 0.0448 0.1838 0.0851 0.044 Uiso 0.9473(10) 1 calc GR . P A 1
H20C H -0.0165 0.2708 0.0612 0.044 Uiso 0.9473(10) 1 calc GR . P A 1
C21 C 0.4837(3) 0.55598(19) 0.1058(2) 0.0143(6) Uani 0.9473(10) 1 d . . P A 1
C22 C 0.5110(3) 0.6245(2) 0.0498(3) 0.0185(6) Uani 0.9473(10) 1 d . . P A 1
H22 H 0.4459 0.6638 0.0342 0.022 Uiso 0.9473(10) 1 calc R . P A 1
C23 C 0.6328(3) 0.6359(2) 0.0163(3) 0.0220(7) Uani 0.9473(10) 1 d . . P A 1
H23 H 0.6503 0.6824 -0.0230 0.026 Uiso 0.9473(10) 1 calc R . P A 1
C24 C 0.7292(3) 0.5790(2) 0.0404(3) 0.0216(7) Uani 0.9473(10) 1 d . . P A 1
H24 H 0.8127 0.5871 0.0180 0.026 Uiso 0.9473(10) 1 calc R . P A 1
C25 C 0.7034(3) 0.5107(2) 0.0972(2) 0.0168(6) Uani 0.9473(10) 1 d . . P A 1
H25 H 0.7699 0.4725 0.1142 0.020 Uiso 0.9473(10) 1 calc R . P A 1
C26 C 0.5803(3) 0.49743(19) 0.1296(2) 0.0134(6) Uani 0.9473(10) 1 d . . P A 1
C27 C 0.5492(3) 0.3281(2) 0.0973(3) 0.0159(6) Uani 0.9473(10) 1 d . . P A 1
H27 H 0.5089 0.2780 0.1225 0.019 Uiso 0.9473(10) 1 calc R . P A 1
C28 C 0.6871(3) 0.3060(2) 0.0747(3) 0.0262(8) Uani 0.9473(10) 1 d . . P A 1
H28A H 0.7287 0.3529 0.0461 0.039 Uiso 0.9473(10) 1 calc GR . P A 1
H28B H 0.6843 0.2620 0.0237 0.039 Uiso 0.9473(10) 1 calc GR . P A 1
H28C H 0.7363 0.2891 0.1400 0.039 Uiso 0.9473(10) 1 calc GR . P A 1
C29 C 0.4705(3) 0.3524(2) -0.0052(3) 0.0213(7) Uani 0.9473(10) 1 d . . P A 1
H29A H 0.4669 0.3072 -0.0544 0.032 Uiso 0.9473(10) 1 calc GR . P A 1
H29B H 0.5116 0.3985 -0.0361 0.032 Uiso 0.9473(10) 1 calc GR . P A 1
H29C H 0.3829 0.3670 0.0096 0.032 Uiso 0.9473(10) 1 calc GR . P A 1
C30 C 0.6710(3) 0.3887(2) 0.2968(2) 0.0175(6) Uani 0.9473(10) 1 d . . P A 1
H30 H 0.7503 0.3838 0.2587 0.021 Uiso 0.9473(10) 1 calc R . P A 1
C31 C 0.6513(3) 0.3096(2) 0.3538(3) 0.0277(8) Uani 0.9473(10) 1 d . . P A 1
H31A H 0.5703 0.3119 0.3871 0.042 Uiso 0.9473(10) 1 calc GR . P A 1
H31B H 0.7232 0.3010 0.4075 0.042 Uiso 0.9473(10) 1 calc GR . P A 1
H31C H 0.6476 0.2652 0.3033 0.042 Uiso 0.9473(10) 1 calc GR . P A 1
C32 C 0.6895(3) 0.4583(2) 0.3738(3) 0.0239(7) Uani 0.9473(10) 1 d . . P A 1
H32A H 0.6986 0.5085 0.3351 0.036 Uiso 0.9473(10) 1 calc GR . P A 1
H32B H 0.7674 0.4493 0.4214 0.036 Uiso 0.9473(10) 1 calc GR . P A 1
H32C H 0.6146 0.4621 0.4146 0.036 Uiso 0.9473(10) 1 calc GR . P A 1
C33 C 0.1824(3) 0.5258(2) 0.5665(3) 0.0239(7) Uani 0.9473(10) 1 d . . P A 1
C34 C 0.0682(3) 0.5004(3) 0.6073(3) 0.0297(8) Uani 0.9473(10) 1 d . . P A 1
H34 H 0.0670 0.4514 0.6452 0.036 Uiso 0.9473(10) 1 calc R . P A 1
C35 C -0.0432(4) 0.5471(3) 0.5920(3) 0.0441(12) Uani 0.9473(10) 1 d . . P A 1
H35 H -0.1197 0.5301 0.6206 0.053 Uiso 0.9473(10) 1 calc R . P A 1
C36 C -0.0430(5) 0.6180(3) 0.5356(4) 0.0503(14) Uani 0.9473(10) 1 d . . P A 1
H36 H -0.1187 0.6501 0.5273 0.060 Uiso 0.9473(10) 1 calc R . P A 1
C37 C 0.0658(6) 0.6423(3) 0.4916(4) 0.0532(14) Uani 0.9473(10) 1 d . . P A 1
H37 H 0.0646 0.6900 0.4507 0.064 Uiso 0.9473(10) 1 calc R . P A 1
C38 C 0.1783(5) 0.5964(3) 0.5074(4) 0.0388(10) Uani 0.9473(10) 1 d . . P A 1
H38 H 0.2536 0.6136 0.4772 0.047 Uiso 0.9473(10) 1 calc R . P A 1
C39 C 0.3036(3) 0.3662(2) 0.6496(3) 0.0235(7) Uani 0.9473(10) 1 d . . P A 1
C40 C 0.2603(3) 0.3552(2) 0.7486(3) 0.0257(7) Uani 0.9473(10) 1 d . . P A 1
H40 H 0.2460 0.4007 0.7909 0.031 Uiso 0.9473(10) 1 calc R . P A 1
C41 C 0.2380(4) 0.2787(3) 0.7861(3) 0.0318(9) Uani 0.9473(10) 1 d . . P A 1
H41 H 0.2086 0.2722 0.8536 0.038 Uiso 0.9473(10) 1 calc R . P A 1
C42 C 0.2584(4) 0.2118(3) 0.7254(4) 0.0371(10) Uani 0.9473(10) 1 d . . P A 1
H42 H 0.2432 0.1595 0.7514 0.044 Uiso 0.9473(10) 1 calc R . P A 1
C43 C 0.3006(4) 0.2211(3) 0.6278(4) 0.0345(9) Uani 0.9473(10) 1 d . . P A 1
H43 H 0.3147 0.1751 0.5863 0.041 Uiso 0.9473(10) 1 calc R . P A 1
C44 C 0.3228(3) 0.2976(2) 0.5893(3) 0.0281(8) Uani 0.9473(10) 1 d . . P A 1
H44 H 0.3514 0.3035 0.5213 0.034 Uiso 0.9473(10) 1 calc R . P A 1
C45 C 0.4661(3) 0.5269(2) 0.6751(3) 0.0249(7) Uani 0.9473(10) 1 d . . P A 1
C46 C 0.4150(4) 0.5615(3) 0.7749(3) 0.0360(9) Uani 0.9473(10) 1 d . . P A 1
H46A H 0.3411 0.5966 0.7552 0.054 Uiso 0.9473(10) 1 calc GR . P A 1
H46B H 0.4833 0.5926 0.8142 0.054 Uiso 0.9473(10) 1 calc GR . P A 1
H46C H 0.3880 0.5174 0.8186 0.054 Uiso 0.9473(10) 1 calc GR . P A 1
C47 C 0.5809(4) 0.4708(3) 0.7049(3) 0.0331(8) Uani 0.9473(10) 1 d . . P A 1
H47A H 0.5535 0.4270 0.7489 0.050 Uiso 0.9473(10) 1 calc GR . P A 1
H47B H 0.6503 0.5013 0.7438 0.050 Uiso 0.9473(10) 1 calc GR . P A 1
H47C H 0.6121 0.4485 0.6411 0.050 Uiso 0.9473(10) 1 calc GR . P A 1
C48 C 0.5096(4) 0.5967(3) 0.6081(3) 0.0348(9) Uani 0.9473(10) 1 d . . P A 1
H48A H 0.5316 0.5760 0.5403 0.052 Uiso 0.9473(10) 1 calc GR . P A 1
H48B H 0.5855 0.6226 0.6445 0.052 Uiso 0.9473(10) 1 calc GR . P A 1
H48C H 0.4397 0.6360 0.5967 0.052 Uiso 0.9473(10) 1 calc GR . P A 1
Co2 Co 0.3539(6) 0.4418(5) 0.3210(10) 0.01303(11) Uani 0.0527(10) 1 d . . P A 2
P1A P 0.3340(18) 0.5371(13) 0.1983(15) 0.01288(17) Uani 0.0527(10) 1 d . . P A
2
P2A P 0.1797(15) 0.3848(11) 0.2273(15) 0.01252(16) Uani 0.0527(10) 1 d . . P A
2
P3A P 0.5335(19) 0.4028(13) 0.2346(15) 0.01221(18) Uani 0.0527(10) 1 d . . P A
2
Si1A Si 0.326(2) 0.4663(16) 0.5295(18) 0.0357(7) Uani 0.0527(10) 1 d . . P A 2
O2 O 0.354(4) 0.450(3) 0.442(4) 0.0176(6) Uani 0.0527(10) 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 P1 2.1195(10) . ?
Co1 P2 2.1617(9) . ?
Co1 P3 2.1538(10) . ?
Co1 C1 1.640(4) . ?
P1 C3 1.847(3) . ?
P1 C9 1.842(3) . ?
P1 C21 1.837(3) . ?
P2 C14 1.847(3) . ?
P2 C15 1.875(3) . ?
P2 C18 1.875(3) . ?
P3 C26 1.839(3) . ?
P3 C27 1.872(3) . ?
P3 C30 1.867(3) . ?
Si1 O1 1.662(3) . ?
Si1 C33 1.876(4) . ?
Si1 C39 1.864(4) . ?
Si1 C45 1.893(4) . ?
O1 C1 1.260(4) . ?
C3 C4 1.396(5) . ?
C3 C8 1.400(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 C14 1.408(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.528(5) . ?
C15 C17 1.529(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.529(5) . ?
C18 C20 1.540(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(4) . ?
C21 C26 1.413(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(4) . ?
C27 C29 1.535(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.528(5) . ?
C30 C32 1.523(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.406(5) . ?
C33 C38 1.396(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(5) . ?
C39 C44 1.403(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.540(5) . ?
C45 C47 1.537(6) . ?
C45 C48 1.537(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Co2 P1A 2.23(2) . ?
Co2 P2A 2.287(19) . ?
Co2 P3A 2.35(2) . ?
Co2 O2 1.56(6) . ?
Si1A O2 1.21(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
P1 Co1 P2 89.09(4) . . ?
P1 Co1 P3 89.15(4) . . ?
P3 Co1 P2 116.58(4) . . ?
C1 Co1 P1 124.44(14) . . ?
C1 Co1 P2 121.25(11) . . ?
C1 Co1 P3 111.08(11) . . ?
C3 P1 Co1 124.89(12) . . ?
C9 P1 Co1 109.57(11) . . ?
C9 P1 C3 103.12(15) . . ?
C21 P1 Co1 109.28(11) . . ?
C21 P1 C3 101.68(15) . . ?
C21 P1 C9 106.93(14) . . ?
C14 P2 Co1 107.90(10) . . ?
C14 P2 C15 100.69(13) . . ?
C14 P2 C18 104.69(15) . . ?
C15 P2 Co1 114.45(11) . . ?
C18 P2 Co1 122.57(11) . . ?
C18 P2 C15 104.02(14) . . ?
C26 P3 Co1 107.35(10) . . ?
C26 P3 C27 100.89(14) . . ?
C26 P3 C30 102.67(14) . . ?
C27 P3 Co1 124.23(10) . . ?
C30 P3 Co1 115.93(11) . . ?
C30 P3 C27 102.88(15) . . ?
O1 Si1 C33 110.44(16) . . ?
O1 Si1 C39 104.63(17) . . ?
O1 Si1 C45 101.57(16) . . ?
C33 Si1 C45 113.25(17) . . ?
C39 Si1 C33 111.25(16) . . ?
C39 Si1 C45 114.84(17) . . ?
C1 O1 Si1 137.7(3) . . ?
O1 C1 Co1 169.8(3) . . ?
C4 C3 P1 123.9(3) . . ?
C4 C3 C8 118.6(3) . . ?
C8 C3 P1 117.2(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 P1 124.6(3) . . ?
C10 C9 C14 120.4(3) . . ?
C14 C9 P1 114.9(2) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 P2 116.3(2) . . ?
C13 C14 P2 125.3(3) . . ?
C13 C14 C9 118.4(3) . . ?
P2 C15 H15 108.8 . . ?
C16 C15 P2 111.1(2) . . ?
C16 C15 H15 108.8 . . ?
C16 C15 C17 110.3(3) . . ?
C17 C15 P2 109.1(2) . . ?
C17 C15 H15 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18 106.3 . . ?
C19 C18 P2 109.5(2) . . ?
C19 C18 H18 106.3 . . ?
C19 C18 C20 109.0(3) . . ?
C20 C18 P2 118.8(2) . . ?
C20 C18 H18 106.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 124.9(2) . . ?
C22 C21 C26 120.0(3) . . ?
C26 C21 P1 115.0(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 P3 116.0(2) . . ?
C25 C26 P3 125.3(2) . . ?
C25 C26 C21 118.7(3) . . ?
P3 C27 H27 106.8 . . ?
C28 C27 P3 117.3(2) . . ?
C28 C27 H27 106.8 . . ?
C29 C27 P3 108.9(2) . . ?
C29 C27 H27 106.8 . . ?
C29 C27 C28 109.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C30 H30 108.5 . . ?
C31 C30 P3 109.4(2) . . ?
C31 C30 H30 108.5 . . ?
C32 C30 P3 110.7(2) . . ?
C32 C30 H30 108.5 . . ?
C32 C30 C31 111.2(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si1 120.2(3) . . ?
C38 C33 Si1 121.7(3) . . ?
C38 C33 C34 118.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(5) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 121.5(5) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 Si1 122.5(3) . . ?
C40 C39 C44 117.9(4) . . ?
C44 C39 Si1 119.6(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 Si1 110.6(3) . . ?
C47 C45 Si1 108.6(3) . . ?
C47 C45 C46 110.0(3) . . ?
C48 C45 Si1 109.3(3) . . ?
C48 C45 C46 108.8(3) . . ?
C48 C45 C47 109.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P1A Co2 P2A 84.7(7) . . ?
P1A Co2 P3A 83.8(7) . . ?
P2A Co2 P3A 105.4(8) . . ?
O2 Co2 P1A 128.9(19) . . ?
O2 Co2 P2A 119.3(18) . . ?
O2 Co2 P3A 124.4(18) . . ?
Si1A O2 Co2 164(4) . . ?

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

data_v18425
_database_code_depnum_ccdc_archive 'CCDC 1918525'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        P2PCoCONacrown
_chemical_formula_moiety         'C31 H41 Co O P3, C16 H32 Na O8'
_chemical_formula_sum            'C47 H73 Co Na O9 P3'
_chemical_formula_weight         956.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.599(3)
_cell_length_b                   30.400(5)
_cell_length_c                   18.698(2)
_cell_angle_alpha                90
_cell_angle_beta                 132.65
_cell_angle_gamma                90
_cell_volume                     11539(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7287
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1635 before and 0.0864 after correction. The Ratio of minimum to maximum transmission is 0.9367. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            182977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.034
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16818
_reflns_number_total             21603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         21603
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+20.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8B) = Uanis(O8A)
Uanis(C17A) = Uanis(C17B)
3. Rigid body (RIGU) restrains
 C19A, C19B, C17A, C17B, C18B, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C14A)=Sof(H14A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
 Sof(O9B)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(O8B)=
 Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(O7B)=Sof(C41B)=
 Sof(H41C)=Sof(H41D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(O6B)=Sof(C47B)=Sof(H47C)=
 Sof(H47D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=1-FVAR(2)
 Sof(O8A)=Sof(O9A)=Sof(O7A)=Sof(O6A)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C45A)=Sof(H45A)=
 Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C26(H26), C17B(H17B), C14A(H14A), C17A(H17A), C14B(H14B)
5.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C36(H36A,H36B), C35(H35A,H35B), C32(H32A,
 H32B), C34(H34A,H34B), C37(H37A,H37B), C44A(H44A,H44B), C33(H33A,H33B),
 C42A(H42A,H42B), C43A(H43A,H43B), C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,
 H47B), C41A(H41A,H41B), C40A(H40A,H40B), C45B(H45C,H45D), C44B(H44C,H44D),
 C43B(H43C,H43D), C42B(H42C,H42D), C41B(H41C,H41D), C40B(H40C,H40D), C47B(H47C,
 H47D), C46B(H46C,H46D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C3(H3), C12(H12), C5(H5), C9(H9), C23(H23), C24(H24),
 C10(H10), C21(H21), C22(H22), C11(H11), C6(H6)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C19A(H19A,H19B,
 H19C), C30(H30A,H30B,H30C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C),
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C15B(H15D,
 H15E,H15F), C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26304(2) 0.60600(2) 0.32681(2) 0.02240(6) Uani 1 1 d . . . . .
P3 P 0.36280(2) 0.58776(2) 0.40728(3) 0.02062(9) Uani 1 1 d . . . . .
P1 P 0.24142(2) 0.59630(2) 0.19739(3) 0.01955(8) Uani 1 1 d . . . . .
P2 P 0.18324(2) 0.56477(2) 0.27609(3) 0.03100(11) Uani 1 1 d . . . . .
Na1 Na 0.69921(4) 0.66034(2) 0.73779(5) 0.02842(16) Uani 1 1 d . . . . .
O5 O 0.78249(9) 0.69551(5) 0.74635(11) 0.0390(3) Uani 1 1 d . . . . .
O8A O 0.6479(10) 0.5925(10) 0.7260(17) 0.0280(17) Uani 0.668(4) 1 d . . P A 1
O2 O 0.67560(10) 0.73801(5) 0.70372(12) 0.0419(4) Uani 1 1 d . . . . .
O9A O 0.6515(3) 0.6744(3) 0.8050(6) 0.0310(11) Uani 0.668(4) 1 d . . P A 1
O3 O 0.59189(9) 0.67157(6) 0.57139(12) 0.0446(4) Uani 1 1 d . . . . .
O4 O 0.69833(9) 0.62882(6) 0.61373(11) 0.0409(4) Uani 1 1 d . . . . .
O7A O 0.7811(8) 0.6030(7) 0.8353(10) 0.036(3) Uani 0.668(4) 1 d . . P A 1
O6A O 0.7860(3) 0.6804(2) 0.9095(5) 0.0322(9) Uani 0.668(4) 1 d . . P A 1
C4 C 0.23956(10) 0.69406(7) 0.04107(14) 0.0298(4) Uani 1 1 d . . . . .
H4 H 0.2713 0.7099 0.0457 0.036 Uiso 1 1 calc R . . . .
C13 C 0.14857(9) 0.53943(7) 0.15896(13) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.14778(9) 0.64768(6) 0.02827(13) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.1158 0.6320 0.0232 0.031 Uiso 1 1 calc R . . . .
C29 C 0.42440(10) 0.63397(6) 0.46199(14) 0.0289(4) Uani 1 1 d . . . . .
H29 H 0.4689 0.6212 0.4966 0.035 Uiso 1 1 calc R . . . .
C3 C 0.25994(9) 0.66070(6) 0.10711(13) 0.0263(3) Uani 1 1 d . . . . .
H3 H 0.3056 0.6542 0.1567 0.032 Uiso 1 1 calc R . . . .
C12 C 0.09835(10) 0.50844(8) 0.10684(16) 0.0356(4) Uani 1 1 d . . . . .
H12 H 0.0801 0.4979 0.1322 0.043 Uiso 1 1 calc R . . . .
C5 C 0.17330(10) 0.70442(7) -0.03161(14) 0.0310(4) Uani 1 1 d . . . . .
H5 H 0.1595 0.7272 -0.0768 0.037 Uiso 1 1 calc R . . . .
C9 C 0.14935(9) 0.53984(6) 0.02994(13) 0.0267(3) Uani 1 1 d . . . . .
H9 H 0.1661 0.5510 0.0029 0.032 Uiso 1 1 calc R . . . .
C2 C 0.21444(8) 0.63653(6) 0.10195(12) 0.0218(3) Uani 1 1 d . . . . .
C39 C 0.71766(15) 0.76276(7) 0.69997(18) 0.0453(6) Uani 1 1 d . . . . .
H39A H 0.7206 0.7936 0.7197 0.054 Uiso 1 1 calc R . . . .
H39B H 0.7001 0.7628 0.6330 0.054 Uiso 1 1 calc R . . . .
C20 C 0.31316(8) 0.57192(6) 0.22174(12) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.17490(8) 0.55501(6) 0.12038(12) 0.0238(3) Uani 1 1 d . . . . .
C23 C 0.42821(10) 0.53840(7) 0.27597(15) 0.0311(4) Uani 1 1 d . . . . .
H23 H 0.4674 0.5267 0.2949 0.037 Uiso 1 1 calc R . . . .
C24 C 0.42729(9) 0.55102(6) 0.34658(14) 0.0284(4) Uani 1 1 d . . . . .
H24 H 0.4662 0.5483 0.4134 0.034 Uiso 1 1 calc R . . . .
C38 C 0.78374(15) 0.74179(8) 0.76767(18) 0.0481(6) Uani 1 1 d . . . . .
H38A H 0.8134 0.7578 0.7642 0.058 Uiso 1 1 calc R . . . .
H38B H 0.8022 0.7445 0.8349 0.058 Uiso 1 1 calc R . . . .
C10 C 0.09975(10) 0.50858(7) -0.02033(14) 0.0321(4) Uani 1 1 d . . . . .
H10 H 0.0830 0.4980 -0.0813 0.038 Uiso 1 1 calc R . . . .
C21 C 0.31486(9) 0.55988(6) 0.15107(13) 0.0256(3) Uani 1 1 d . . . . .
H21 H 0.2766 0.5634 0.0841 0.031 Uiso 1 1 calc R . . . .
C22 C 0.37227(10) 0.54280(6) 0.17831(14) 0.0295(4) Uani 1 1 d . . . . .
H22 H 0.3730 0.5342 0.1301 0.035 Uiso 1 1 calc R . . . .
C25 C 0.36976(8) 0.56763(6) 0.32031(12) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.07440(10) 0.49264(8) 0.01841(16) 0.0363(4) Uani 1 1 d . . . . .
H11 H 0.0407 0.4710 -0.0157 0.044 Uiso 1 1 calc R . . . .
C6 C 0.12755(10) 0.68122(7) -0.03757(13) 0.0310(4) Uani 1 1 d . . . . .
H6 H 0.0821 0.6882 -0.0869 0.037 Uiso 1 1 calc R . . . .
C36 C 0.75961(12) 0.64059(8) 0.64054(17) 0.0396(5) Uani 1 1 d . . . . .
H36A H 0.7565 0.6337 0.5858 0.048 Uiso 1 1 calc R . . . .
H36B H 0.7957 0.6226 0.6970 0.048 Uiso 1 1 calc R . . . .
C31 C 0.40563(12) 0.66439(8) 0.38202(18) 0.0413(5) Uani 1 1 d . . . . .
H31A H 0.4112 0.6489 0.3420 0.062 Uiso 1 1 calc GR . . . .
H31B H 0.4340 0.6904 0.4112 0.062 Uiso 1 1 calc GR . . . .
H31C H 0.3596 0.6734 0.3413 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.41637(13) 0.55346(10) 0.58758(18) 0.0479(6) Uani 1 1 d . . . . .
H27A H 0.4364 0.5821 0.6180 0.072 Uiso 1 1 calc GR . . . .
H27B H 0.4416 0.5302 0.6367 0.072 Uiso 1 1 calc GR . . . .
H27C H 0.3709 0.5531 0.5597 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.41666(8) 0.54560(6) 0.50730(13) 0.0262(3) Uani 1 1 d . . . . .
H26 H 0.4628 0.5492 0.5356 0.031 Uiso 1 1 calc R . . . .
C17B C 0.1811(3) 0.52186(17) 0.3415(5) 0.0280(8) Uani 0.623(6) 1 d . U P B 1
H17B H 0.1345 0.5123 0.3025 0.034 Uiso 0.623(6) 1 calc R . P B 1
C35 C 0.64218(13) 0.63727(11) 0.51564(17) 0.0530(7) Uani 1 1 d . . . . .
H35A H 0.6361 0.6138 0.4734 0.064 Uiso 1 1 calc R . . . .
H35B H 0.6466 0.6658 0.4951 0.064 Uiso 1 1 calc R . . . .
C32 C 0.60643(16) 0.74420(10) 0.6208(2) 0.0548(7) Uani 1 1 d . . . . .
H32A H 0.5984 0.7753 0.5999 0.066 Uiso 1 1 calc R . . . .
H32B H 0.5813 0.7377 0.6397 0.066 Uiso 1 1 calc R . . . .
C34 C 0.58485(13) 0.63833(11) 0.50895(18) 0.0533(7) Uani 1 1 d . . . . .
H34A H 0.5441 0.6442 0.4407 0.064 Uiso 1 1 calc R . . . .
H34B H 0.5802 0.6091 0.5272 0.064 Uiso 1 1 calc R . . . .
C37 C 0.77597(13) 0.68832(8) 0.66585(17) 0.0412(5) Uani 1 1 d . . . . .
H37A H 0.8176 0.6955 0.6825 0.049 Uiso 1 1 calc R . . . .
H37B H 0.7404 0.7069 0.6104 0.049 Uiso 1 1 calc R . . . .
C28 C 0.39439(13) 0.49910(7) 0.4691(2) 0.0517(7) Uani 1 1 d . . . . .
H28A H 0.3471 0.4965 0.4312 0.078 Uiso 1 1 calc GR . . . .
H28B H 0.4185 0.4785 0.5238 0.078 Uiso 1 1 calc GR . . . .
H28C H 0.4032 0.4923 0.4275 0.078 Uiso 1 1 calc GR . . . .
C44A C 0.60038(19) 0.60541(14) 0.7365(3) 0.0320(7) Uani 0.668(4) 1 d . . P A 1
H44A H 0.5851 0.5785 0.7459 0.038 Uiso 0.668(4) 1 calc R . P A 1
H44B H 0.5615 0.6195 0.6754 0.038 Uiso 0.668(4) 1 calc R . P A 1
C19A C 0.2090(4) 0.47035(19) 0.3293(5) 0.0380(17) Uani 0.377(6) 1 d . U P B 2
H19A H 0.1736 0.4572 0.2654 0.057 Uiso 0.377(6) 1 calc GR . P B 2
H19B H 0.2222 0.4498 0.3802 0.057 Uiso 0.377(6) 1 calc GR . P B 2
H19C H 0.2469 0.4766 0.3363 0.057 Uiso 0.377(6) 1 calc GR . P B 2
C33 C 0.58222(14) 0.71548(10) 0.5379(2) 0.0554(7) Uani 1 1 d . . . . .
H33A H 0.5350 0.7211 0.4812 0.067 Uiso 1 1 calc R . . . .
H33B H 0.6074 0.7210 0.5185 0.067 Uiso 1 1 calc R . . . .
C30 C 0.42784(19) 0.66116(10) 0.5340(3) 0.0674(10) Uani 1 1 d . . . . .
H30A H 0.3839 0.6723 0.5017 0.101 Uiso 1 1 calc GR . . . .
H30B H 0.4580 0.6860 0.5572 0.101 Uiso 1 1 calc GR . . . .
H30C H 0.4439 0.6427 0.5893 0.101 Uiso 1 1 calc GR . . . .
C42A C 0.74764(19) 0.55860(11) 0.8008(3) 0.0333(7) Uani 0.668(4) 1 d . . P A 1
H42A H 0.7320 0.5520 0.7362 0.040 Uiso 0.668(4) 1 calc R . P A 1
H42B H 0.7794 0.5355 0.8468 0.040 Uiso 0.668(4) 1 calc R . P A 1
C15A C 0.0953(6) 0.6378(4) 0.1663(11) 0.038(2) Uani 0.377(6) 1 d . . P B 2
H15A H 0.1326 0.6572 0.1932 0.058 Uiso 0.377(6) 1 calc GR . P B 2
H15B H 0.0581 0.6554 0.1465 0.058 Uiso 0.377(6) 1 calc GR . P B 2
H15C H 0.0823 0.6222 0.1097 0.058 Uiso 0.377(6) 1 calc GR . P B 2
C43A C 0.69035(16) 0.55870(9) 0.7942(2) 0.0314(6) Uani 0.668(4) 1 d . . P A 1
H43A H 0.6676 0.5299 0.7711 0.038 Uiso 0.668(4) 1 calc R . P A 1
H43B H 0.7051 0.5652 0.8583 0.038 Uiso 0.668(4) 1 calc R . P A 1
C45A C 0.62884(17) 0.63637(10) 0.8197(2) 0.0320(7) Uani 0.668(4) 1 d . . P A 1
H45A H 0.5948 0.6447 0.8211 0.038 Uiso 0.668(4) 1 calc R . P A 1
H45B H 0.6658 0.6221 0.8823 0.038 Uiso 0.668(4) 1 calc R . P A 1
C14A C 0.1153(3) 0.6045(2) 0.2435(5) 0.0282(13) Uani 0.377(6) 1 d . . P B 2
H14A H 0.1347 0.6214 0.3037 0.034 Uiso 0.377(6) 1 calc R . P B 2
C46A C 0.6946(2) 0.70159(12) 0.8889(3) 0.0330(7) Uani 0.668(4) 1 d . . P A 1
H46A H 0.6777 0.7039 0.9216 0.040 Uiso 0.668(4) 1 calc R . P A 1
H46B H 0.6951 0.7315 0.8687 0.040 Uiso 0.668(4) 1 calc R . P A 1
C47A C 0.76368(18) 0.68361(12) 0.9596(2) 0.0325(7) Uani 0.668(4) 1 d . . P A 1
H47A H 0.7928 0.7035 1.0163 0.039 Uiso 0.668(4) 1 calc R . P A 1
H47B H 0.7642 0.6543 0.9831 0.039 Uiso 0.668(4) 1 calc R . P A 1
C41A C 0.8258(2) 0.60506(14) 0.9360(3) 0.0331(7) Uani 0.668(4) 1 d . . P A 1
H41A H 0.8654 0.5872 0.9652 0.040 Uiso 0.668(4) 1 calc R . P A 1
H41B H 0.8057 0.5946 0.9610 0.040 Uiso 0.668(4) 1 calc R . P A 1
C16A C 0.0538(3) 0.5815(2) 0.2099(5) 0.0397(16) Uani 0.377(6) 1 d . . P B 2
H16A H 0.0327 0.5653 0.1497 0.060 Uiso 0.377(6) 1 calc GR . P B 2
H16B H 0.0230 0.6035 0.1981 0.060 Uiso 0.377(6) 1 calc GR . P B 2
H16C H 0.0660 0.5610 0.2603 0.060 Uiso 0.377(6) 1 calc GR . P B 2
C18A C 0.2306(4) 0.5223(3) 0.4460(6) 0.0340(14) Uani 0.377(6) 1 d . U P B 2
H18A H 0.2770 0.5186 0.4791 0.051 Uiso 0.377(6) 1 calc GR . P B 2
H18B H 0.2204 0.5033 0.4766 0.051 Uiso 0.377(6) 1 calc GR . P B 2
H18C H 0.2226 0.5531 0.4510 0.051 Uiso 0.377(6) 1 calc GR . P B 2
C40A C 0.84272(16) 0.65340(11) 0.9574(2) 0.0336(7) Uani 0.668(4) 1 d . . P A 1
H40A H 0.8730 0.6582 1.0284 0.040 Uiso 0.668(4) 1 calc R . P A 1
H40B H 0.8661 0.6623 0.9365 0.040 Uiso 0.668(4) 1 calc R . P A 1
C18B C 0.2094(4) 0.5379(2) 0.4397(4) 0.066(2) Uani 0.623(6) 1 d . U P B 1
H18D H 0.2553 0.5470 0.4783 0.099 Uiso 0.623(6) 1 calc GR . P B 1
H18E H 0.2079 0.5141 0.4735 0.099 Uiso 0.623(6) 1 calc GR . P B 1
H18F H 0.1836 0.5629 0.4313 0.099 Uiso 0.623(6) 1 calc GR . P B 1
C19B C 0.2200(3) 0.4846(2) 0.3559(5) 0.0571(14) Uani 0.623(6) 1 d . U P B 1
H19D H 0.2034 0.4747 0.2928 0.086 Uiso 0.623(6) 1 calc GR . P B 1
H19E H 0.2166 0.4606 0.3872 0.086 Uiso 0.623(6) 1 calc GR . P B 1
H19F H 0.2662 0.4935 0.3973 0.086 Uiso 0.623(6) 1 calc GR . P B 1
C17A C 0.1865(6) 0.5097(3) 0.3380(9) 0.0280(8) Uani 0.377(6) 1 d . U P B 2
H17A H 0.1412 0.5042 0.3116 0.034 Uiso 0.377(6) 1 calc R . P B 2
C14B C 0.1014(2) 0.5857(2) 0.2266(3) 0.0409(11) Uani 0.623(6) 1 d . . P B 1
H14B H 0.0683 0.5614 0.1910 0.049 Uiso 0.623(6) 1 calc R . P B 1
C15B C 0.0799(4) 0.6226(3) 0.1573(7) 0.059(2) Uani 0.623(6) 1 d . . P B 1
H15D H 0.1134 0.6459 0.1913 0.088 Uiso 0.623(6) 1 calc GR . P B 1
H15E H 0.0379 0.6345 0.1325 0.088 Uiso 0.623(6) 1 calc GR . P B 1
H15F H 0.0745 0.6116 0.1030 0.088 Uiso 0.623(6) 1 calc GR . P B 1
C16B C 0.10627(19) 0.60224(18) 0.3087(3) 0.0501(12) Uani 0.623(6) 1 d . . P B 1
H16D H 0.1159 0.5775 0.3502 0.075 Uiso 0.623(6) 1 calc GR . P B 1
H16E H 0.0644 0.6158 0.2808 0.075 Uiso 0.623(6) 1 calc GR . P B 1
H16F H 0.1417 0.6241 0.3476 0.075 Uiso 0.623(6) 1 calc GR . P B 1
O9B O 0.6335(7) 0.6701(7) 0.7883(13) 0.032(2) Uani 0.332(4) 1 d . . P A 2
C45B C 0.5884(3) 0.6340(2) 0.7483(5) 0.0348(14) Uani 0.332(4) 1 d . . P A 2
H45C H 0.5521 0.6383 0.6773 0.042 Uiso 0.332(4) 1 calc R . P A 2
H45D H 0.5689 0.6334 0.7773 0.042 Uiso 0.332(4) 1 calc R . P A 2
C44B C 0.6214(4) 0.5903(2) 0.7666(6) 0.0323(14) Uani 0.332(4) 1 d . . P A 2
H44C H 0.6578 0.5850 0.8372 0.039 Uiso 0.332(4) 1 calc R . P A 2
H44D H 0.5894 0.5658 0.7382 0.039 Uiso 0.332(4) 1 calc R . P A 2
O8B O 0.642(2) 0.594(2) 0.726(4) 0.0280(17) Uani 0.332(4) 1 d . . P A 2
C43B C 0.6886(4) 0.5581(2) 0.7438(5) 0.0350(14) Uani 0.332(4) 1 d . . P A 2
H43C H 0.6723 0.5287 0.7417 0.042 Uiso 0.332(4) 1 calc R . P A 2
H43D H 0.6896 0.5594 0.6919 0.042 Uiso 0.332(4) 1 calc R . P A 2
C42B C 0.7572(4) 0.5651(2) 0.8417(6) 0.0344(15) Uani 0.332(4) 1 d . . P A 2
H42C H 0.7554 0.5710 0.8918 0.041 Uiso 0.332(4) 1 calc R . P A 2
H42D H 0.7844 0.5385 0.8609 0.041 Uiso 0.332(4) 1 calc R . P A 2
O7B O 0.7826(14) 0.5986(13) 0.8335(17) 0.025(3) Uani 0.332(4) 1 d . . P A 2
C41B C 0.8334(4) 0.6239(3) 0.9314(6) 0.0379(17) Uani 0.332(4) 1 d . . P A 2
H41C H 0.8667 0.6024 0.9814 0.046 Uiso 0.332(4) 1 calc R . P A 2
H41D H 0.8565 0.6453 0.9235 0.046 Uiso 0.332(4) 1 calc R . P A 2
C40B C 0.8083(4) 0.6483(2) 0.9708(4) 0.0388(16) Uani 0.332(4) 1 d . . P A 2
H40C H 0.7822 0.6284 0.9755 0.047 Uiso 0.332(4) 1 calc R . P A 2
H40D H 0.8456 0.6600 1.0364 0.047 Uiso 0.332(4) 1 calc R . P A 2
O6B O 0.7692(6) 0.6826(5) 0.9068(10) 0.033(2) Uani 0.332(4) 1 d . . P A 2
C47B C 0.7306(5) 0.7042(2) 0.9225(6) 0.0341(16) Uani 0.332(4) 1 d . . P A 2
H47C H 0.7152 0.7329 0.8885 0.041 Uiso 0.332(4) 1 calc R . P A 2
H47D H 0.7590 0.7101 0.9929 0.041 Uiso 0.332(4) 1 calc R . P A 2
C46B C 0.6720(4) 0.6778(2) 0.8875(5) 0.0347(14) Uani 0.332(4) 1 d . . P A 2
H46C H 0.6864 0.6495 0.9231 0.042 Uiso 0.332(4) 1 calc R . P A 2
H46D H 0.6464 0.6942 0.8981 0.042 Uiso 0.332(4) 1 calc R . P A 2
O1 O 0.25070(13) 0.68942(6) 0.38951(14) 0.0614(6) Uani 1 1 d . . . . .
C1 C 0.25671(13) 0.65532(7) 0.36641(16) 0.0382(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P3 2.1306(6) . ?
Co1 P1 2.0840(5) . ?
Co1 P2 2.1191(6) . ?
Co1 C1 1.733(2) . ?
P3 C29 1.885(2) . ?
P3 C25 1.8651(17) . ?
P3 C26 1.8930(18) . ?
P1 C2 1.8531(17) . ?
P1 C20 1.8588(17) . ?
P1 C8 1.8542(19) . ?
P2 C13 1.862(2) . ?
P2 C17B 1.816(6) . ?
P2 C14A 1.950(6) . ?
P2 C17A 2.003(12) . ?
P2 C14B 1.878(4) . ?
Na1 O5 2.4400(17) . ?
Na1 O8A 2.42(3) . ?
Na1 O2 2.4175(18) . ?
Na1 O9A 2.395(10) . ?
Na1 O3 2.4664(19) . ?
Na1 O4 2.4947(17) . ?
Na1 O7A 2.425(19) . ?
Na1 O6A 2.449(8) . ?
Na1 O9B 2.567(19) . ?
Na1 O8B 2.48(6) . ?
Na1 O7B 2.54(4) . ?
Na1 O6B 2.430(13) . ?
O5 C38 1.456(3) . ?
O5 C37 1.407(3) . ?
O8A C44A 1.50(2) . ?
O8A C43A 1.43(3) . ?
O2 C39 1.424(3) . ?
O2 C32 1.440(4) . ?
O9A C45A 1.426(9) . ?
O9A C46A 1.426(9) . ?
O3 C34 1.454(3) . ?
O3 C33 1.421(3) . ?
O4 C36 1.446(3) . ?
O4 C35 1.407(3) . ?
O7A C42A 1.51(2) . ?
O7A C41A 1.387(14) . ?
O6A C47A 1.432(5) . ?
O6A C40A 1.424(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(3) . ?
C4 C5 1.387(3) . ?
C13 C12 1.388(3) . ?
C13 C8 1.408(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.401(2) . ?
C7 C6 1.391(3) . ?
C29 H29 1.0000 . ?
C29 C31 1.520(3) . ?
C29 C30 1.527(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.398(2) . ?
C9 C10 1.385(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.485(4) . ?
C20 C21 1.402(2) . ?
C20 C25 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C23 C22 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(2) . ?
C22 H22 0.9500 . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.526(3) . ?
C26 H26 1.0000 . ?
C26 C28 1.514(3) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.509(7) . ?
C17B C19B 1.455(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.501(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.486(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.505(5) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C17A 1.407(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.501(5) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C14A 1.527(14) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C14A H14A 1.0000 . ?
C14A C16A 1.523(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.506(5) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C40A 1.512(5) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18A C17A 1.541(13) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C17A H17A 1.0000 . ?
C14B H14B 1.0000 . ?
C14B C15B 1.500(10) . ?
C14B C16B 1.533(6) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
O9B C45B 1.435(15) . ?
O9B C46B 1.397(19) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C44B 1.513(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B O8B 1.22(5) . ?
O8B C43B 1.53(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C42B 1.511(11) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B O7B 1.30(4) . ?
O7B C41B 1.56(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C40B 1.504(11) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B O6B 1.391(15) . ?
O6B C47B 1.441(12) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C46B 1.502(11) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
O1 C1 1.177(3) . ?

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 89.969(18) . . ?
P1 Co1 P2 90.20(2) . . ?
P2 Co1 P3 128.04(2) . . ?
C1 Co1 P3 112.31(9) . . ?
C1 Co1 P1 125.89(6) . . ?
C1 Co1 P2 109.15(9) . . ?
C29 P3 Co1 116.62(7) . . ?
C29 P3 C26 98.78(9) . . ?
C25 P3 Co1 108.47(6) . . ?
C25 P3 C29 97.47(8) . . ?
C25 P3 C26 99.41(8) . . ?
C26 P3 Co1 130.39(6) . . ?
C2 P1 Co1 129.57(6) . . ?
C2 P1 C20 99.53(8) . . ?
C2 P1 C8 99.12(8) . . ?
C20 P1 Co1 110.64(5) . . ?
C8 P1 Co1 110.58(6) . . ?
C8 P1 C20 104.49(8) . . ?
C13 P2 Co1 108.74(6) . . ?
C13 P2 C14A 105.7(2) . . ?
C13 P2 C17A 96.9(3) . . ?
C13 P2 C14B 94.13(16) . . ?
C17B P2 Co1 128.4(2) . . ?
C17B P2 C13 105.65(18) . . ?
C17B P2 C14B 89.9(3) . . ?
C14A P2 Co1 105.1(2) . . ?
C14A P2 C17A 110.9(4) . . ?
C17A P2 Co1 127.6(4) . . ?
C14B P2 Co1 124.0(2) . . ?
O5 Na1 O3 107.15(6) . . ?
O5 Na1 O4 69.18(6) . . ?
O5 Na1 O6A 76.33(12) . . ?
O5 Na1 O9B 142.5(4) . . ?
O5 Na1 O8B 151.3(11) . . ?
O5 Na1 O7B 85.1(8) . . ?
O8A Na1 O5 147.6(5) . . ?
O8A Na1 O3 82.8(6) . . ?
O8A Na1 O4 87.2(6) . . ?
O8A Na1 O7A 69.3(7) . . ?
O8A Na1 O6A 108.9(6) . . ?
O2 Na1 O5 70.30(6) . . ?
O2 Na1 O8A 140.3(5) . . ?
O2 Na1 O3 69.72(6) . . ?
O2 Na1 O4 107.40(6) . . ?
O2 Na1 O7A 147.9(4) . . ?
O2 Na1 O6A 87.24(18) . . ?
O2 Na1 O9B 81.5(5) . . ?
O2 Na1 O8B 137.1(11) . . ?
O2 Na1 O7B 149.5(8) . . ?
O2 Na1 O6B 84.6(3) . . ?
O9A Na1 O5 135.71(19) . . ?
O9A Na1 O8A 72.8(6) . . ?
O9A Na1 O2 79.5(2) . . ?
O9A Na1 O3 91.2(2) . . ?
O9A Na1 O4 153.35(16) . . ?
O9A Na1 O7A 107.3(5) . . ?
O9A Na1 O6A 70.41(18) . . ?
O3 Na1 O4 68.49(6) . . ?
O3 Na1 O9B 84.5(4) . . ?
O3 Na1 O8B 81.7(12) . . ?
O3 Na1 O7B 137.1(7) . . ?
O4 Na1 O9B 145.3(3) . . ?
O4 Na1 O7B 78.7(7) . . ?
O7A Na1 O5 84.8(5) . . ?
O7A Na1 O3 139.4(4) . . ?
O7A Na1 O4 80.8(4) . . ?
O7A Na1 O6A 66.9(4) . . ?
O6A Na1 O3 153.05(16) . . ?
O6A Na1 O4 134.39(11) . . ?
O8B Na1 O4 90.0(12) . . ?
O8B Na1 O9B 64.0(12) . . ?
O8B Na1 O7B 71.1(14) . . ?
O7B Na1 O9B 110.8(9) . . ?
O6B Na1 O5 84.8(2) . . ?
O6B Na1 O3 145.0(3) . . ?
O6B Na1 O4 144.6(2) . . ?
O6B Na1 O9B 68.0(4) . . ?
O6B Na1 O8B 103.7(12) . . ?
O6B Na1 O7B 75.3(7) . . ?
C38 O5 Na1 106.73(14) . . ?
C37 O5 Na1 115.46(13) . . ?
C37 O5 C38 113.90(17) . . ?
C44A O8A Na1 105.9(15) . . ?
C43A O8A Na1 117.2(12) . . ?
C43A O8A C44A 109.3(17) . . ?
C39 O2 Na1 116.47(15) . . ?
C39 O2 C32 114.09(19) . . ?
C32 O2 Na1 109.59(15) . . ?
C45A O9A Na1 115.2(6) . . ?
C46A O9A Na1 109.7(4) . . ?
C46A O9A C45A 113.9(7) . . ?
C34 O3 Na1 108.04(16) . . ?
C33 O3 Na1 113.11(15) . . ?
C33 O3 C34 114.6(2) . . ?
C36 O4 Na1 108.07(12) . . ?
C35 O4 Na1 116.76(16) . . ?
C35 O4 C36 113.79(17) . . ?
C42A O7A Na1 109.4(8) . . ?
C41A O7A Na1 120.5(12) . . ?
C41A O7A C42A 110.1(13) . . ?
C47A O6A Na1 113.7(4) . . ?
C40A O6A Na1 111.3(4) . . ?
C40A O6A C47A 113.9(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.54(19) . . ?
C12 C13 P2 125.42(15) . . ?
C12 C13 C8 119.00(18) . . ?
C8 C13 P2 115.54(15) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C2 121.32(18) . . ?
P3 C29 H29 108.9 . . ?
C31 C29 P3 109.79(14) . . ?
C31 C29 H29 108.9 . . ?
C31 C29 C30 108.3(2) . . ?
C30 C29 P3 112.12(15) . . ?
C30 C29 H29 108.9 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.18(17) . . ?
C2 C3 H3 119.4 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.27(17) . . ?
C6 C5 H5 120.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.27(18) . . ?
C7 C2 P1 120.66(14) . . ?
C3 C2 P1 121.55(13) . . ?
C3 C2 C7 117.35(16) . . ?
O2 C39 H39A 110.2 . . ?
O2 C39 H39B 110.2 . . ?
O2 C39 C38 107.60(18) . . ?
H39A C39 H39B 108.5 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C21 C20 P1 125.69(13) . . ?
C25 C20 P1 114.43(12) . . ?
C25 C20 C21 119.82(15) . . ?
C13 C8 P1 114.39(14) . . ?
C9 C8 P1 125.83(14) . . ?
C9 C8 C13 119.77(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.26(17) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.79(17) . . ?
C25 C24 H24 119.6 . . ?
O5 C38 C39 113.2(2) . . ?
O5 C38 H38A 108.9 . . ?
O5 C38 H38B 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.01(19) . . ?
C11 C10 H10 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.53(17) . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.57(17) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C20 C25 P3 115.84(12) . . ?
C20 C25 C24 119.01(16) . . ?
C24 C25 P3 125.07(13) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.34(18) . . ?
C5 C6 H6 119.8 . . ?
O4 C36 H36A 109.1 . . ?
O4 C36 H36B 109.1 . . ?
O4 C36 C37 112.4(2) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
P3 C26 H26 108.4 . . ?
C27 C26 P3 110.00(14) . . ?
C27 C26 H26 108.4 . . ?
C28 C26 P3 111.71(14) . . ?
C28 C26 C27 109.9(2) . . ?
C28 C26 H26 108.4 . . ?
P2 C17B H17B 109.3 . . ?
C18B C17B P2 111.2(4) . . ?
C18B C17B H17B 109.3 . . ?
C19B C17B P2 109.1(4) . . ?
C19B C17B H17B 109.3 . . ?
C19B C17B C18B 108.5(6) . . ?
O4 C35 H35A 110.5 . . ?
O4 C35 H35B 110.5 . . ?
O4 C35 C34 106.29(19) . . ?
H35A C35 H35B 108.7 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
O2 C32 H32A 109.2 . . ?
O2 C32 H32B 109.2 . . ?
O2 C32 C33 112.2(2) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
O3 C34 C35 112.8(2) . . ?
O3 C34 H34A 109.0 . . ?
O3 C34 H34B 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O5 C37 C36 106.33(17) . . ?
O5 C37 H37A 110.5 . . ?
O5 C37 H37B 110.5 . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8A C44A H44A 108.7 . . ?
O8A C44A H44B 108.7 . . ?
O8A C44A C45A 114.0(10) . . ?
H44A C44A H44B 107.6 . . ?
C45A C44A H44A 108.7 . . ?
C45A C44A H44B 108.7 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
O3 C33 C32 105.9(2) . . ?
O3 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7A C42A H42A 109.7 . . ?
O7A C42A H42B 109.7 . . ?
H42A C42A H42B 108.2 . . ?
C43A C42A O7A 109.7(8) . . ?
C43A C42A H42A 109.7 . . ?
C43A C42A H42B 109.7 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
O8A C43A C42A 104.8(9) . . ?
O8A C43A H43A 110.8 . . ?
O8A C43A H43B 110.8 . . ?
C42A C43A H43A 110.8 . . ?
C42A C43A H43B 110.8 . . ?
H43A C43A H43B 108.9 . . ?
O9A C45A C44A 107.3(5) . . ?
O9A C45A H45A 110.3 . . ?
O9A C45A H45B 110.3 . . ?
C44A C45A H45A 110.3 . . ?
C44A C45A H45B 110.3 . . ?
H45A C45A H45B 108.5 . . ?
P2 C14A H14A 107.3 . . ?
C15A C14A P2 111.2(6) . . ?
C15A C14A H14A 107.3 . . ?
C16A C14A P2 114.3(5) . . ?
C16A C14A C15A 109.0(6) . . ?
C16A C14A H14A 107.3 . . ?
O9A C46A H46A 109.3 . . ?
O9A C46A H46B 109.3 . . ?
O9A C46A C47A 111.7(5) . . ?
H46A C46A H46B 107.9 . . ?
C47A C46A H46A 109.3 . . ?
C47A C46A H46B 109.3 . . ?
O6A C47A C46A 107.5(4) . . ?
O6A C47A H47A 110.2 . . ?
O6A C47A H47B 110.2 . . ?
C46A C47A H47A 110.2 . . ?
C46A C47A H47B 110.2 . . ?
H47A C47A H47B 108.5 . . ?
O7A C41A H41A 111.1 . . ?
O7A C41A H41B 111.1 . . ?
O7A C41A C40A 103.5(9) . . ?
H41A C41A H41B 109.0 . . ?
C40A C41A H41A 111.1 . . ?
C40A C41A H41B 111.1 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
O6A C40A C41A 112.5(4) . . ?
O6A C40A H40A 109.1 . . ?
O6A C40A H40B 109.1 . . ?
C41A C40A H40A 109.1 . . ?
C41A C40A H40B 109.1 . . ?
H40A C40A H40B 107.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
P2 C17A H17A 107.6 . . ?
C19A C17A P2 119.6(8) . . ?
C19A C17A C18A 110.1(8) . . ?
C19A C17A H17A 107.6 . . ?
C18A C17A P2 103.6(6) . . ?
C18A C17A H17A 107.6 . . ?
P2 C14B H14B 109.3 . . ?
C15B C14B P2 108.6(4) . . ?
C15B C14B H14B 109.3 . . ?
C15B C14B C16B 109.5(6) . . ?
C16B C14B P2 110.9(3) . . ?
C16B C14B H14B 109.3 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C45B O9B Na1 107.4(11) . . ?
C46B O9B Na1 114.6(8) . . ?
C46B O9B C45B 115.5(13) . . ?
O9B C45B H45C 109.2 . . ?
O9B C45B H45D 109.2 . . ?
O9B C45B C44B 112.2(10) . . ?
H45C C45B H45D 107.9 . . ?
C44B C45B H45C 109.2 . . ?
C44B C45B H45D 109.2 . . ?
C45B C44B H44C 110.9 . . ?
C45B C44B H44D 110.9 . . ?
H44C C44B H44D 108.9 . . ?
O8B C44B C45B 104(3) . . ?
O8B C44B H44C 110.9 . . ?
O8B C44B H44D 110.9 . . ?
C44B O8B Na1 124(4) . . ?
C44B O8B C43B 119(4) . . ?
C43B O8B Na1 100(2) . . ?
O8B C43B H43C 109.7 . . ?
O8B C43B H43D 109.7 . . ?
H43C C43B H43D 108.2 . . ?
C42B C43B O8B 110(2) . . ?
C42B C43B H43C 109.7 . . ?
C42B C43B H43D 109.7 . . ?
C43B C42B H42C 110.2 . . ?
C43B C42B H42D 110.2 . . ?
H42C C42B H42D 108.5 . . ?
O7B C42B C43B 107.4(12) . . ?
O7B C42B H42C 110.2 . . ?
O7B C42B H42D 110.2 . . ?
C42B O7B Na1 111.1(18) . . ?
C42B O7B C41B 112(2) . . ?
C41B O7B Na1 97.4(19) . . ?
O7B C41B H41C 107.8 . . ?
O7B C41B H41D 107.8 . . ?
H41C C41B H41D 107.1 . . ?
C40B C41B O7B 118.2(15) . . ?
C40B C41B H41C 107.8 . . ?
C40B C41B H41D 107.8 . . ?
C41B C40B H40C 110.3 . . ?
C41B C40B H40D 110.3 . . ?
H40C C40B H40D 108.5 . . ?
O6B C40B C41B 107.2(6) . . ?
O6B C40B H40C 110.3 . . ?
O6B C40B H40D 110.3 . . ?
C40B O6B Na1 112.3(8) . . ?
C40B O6B C47B 114.6(8) . . ?
C47B O6B Na1 110.3(8) . . ?
O6B C47B H47C 108.9 . . ?
O6B C47B H47D 108.9 . . ?
O6B C47B C46B 113.2(7) . . ?
H47C C47B H47D 107.8 . . ?
C46B C47B H47C 108.9 . . ?
C46B C47B H47D 108.9 . . ?
O9B C46B C47B 107.1(7) . . ?
O9B C46B H46C 110.3 . . ?
O9B C46B H46D 110.3 . . ?
C47B C46B H46C 110.3 . . ?
C47B C46B H46D 110.3 . . ?
H46C C46B H46D 108.5 . . ?
O1 C1 Co1 177.31(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.302 0.155 665.7 132.4 ?
2 0.000 0.698 -0.030 665.7 132.5 ?
3 0.500 0.198 -0.445 665.7 132.5 ?
4 0.500 0.802 -0.486 665.7 132.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
