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

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

data_3727
_database_code_depnum_ccdc_archive 'CCDC 2002336'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound [Co2CN]2+

_audit_creation_date             2020-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C39 H64 Co2 N7 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C41 H64 Co2 F6 N7 O6 P2 S2'
_chemical_formula_weight         1108.91

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 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                   20.5654(6)
_cell_length_b                   12.3627(3)
_cell_length_c                   20.3762(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.773(3)
_cell_angle_gamma                90
_cell_volume                     4904.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23278
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      2.5870
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       plank
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45191
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  39.00   0.50    2.00    --    5.07 -99.00 150.00  124
  2  ω    -23.00  39.00   0.50    2.00    --    5.07 -99.00 120.00  124
  3  ω    -69.00  29.00   0.50    2.00    --    5.07 -77.00  60.00  196
  4  ω     -8.00  30.00   0.50    2.00    --    5.07 -99.00  30.00   76
  5  ω     -2.00  27.00   0.50    2.00    --    5.07 -99.00 -90.00   58
  6  ω     -3.00  79.00   0.50    2.00    --    5.07  77.00 150.00  164
  7  ω    -11.00  78.00   0.50    2.00    --    5.07  57.00   0.00  178
  8  ω    -12.00  26.00   0.50    2.00    --   -5.38 -99.00-150.00   76
  9  ω    -18.00   8.00   0.50    2.00    --   -5.38 -99.00 -90.00   52
 10  ω    -84.00 -44.00   0.50    2.00    --   -5.38 178.00  90.00   80
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151797000
_diffrn_orient_matrix_UB_12      -0.0007748000
_diffrn_orient_matrix_UB_13      0.0365842000
_diffrn_orient_matrix_UB_21      0.0077409000
_diffrn_orient_matrix_UB_22      0.0558480000
_diffrn_orient_matrix_UB_23      -0.0003668000
_diffrn_orient_matrix_UB_31      -0.0322010000
_diffrn_orient_matrix_UB_32      0.0130687000
_diffrn_orient_matrix_UB_33      0.0037452000
_diffrn_oxdiff_digest_frames     
;
01215ac70129d5678a1330bc7b83de00af01128a0b5
;
_diffrn_oxdiff_digest_hkl        
;
01166b3fab8d42054df58178e9c00e298fd9d1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                5073
_reflns_number_total             5619
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.056
_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)+(0.0499P)²+14.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1024
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.56092(2) 0.14020(2) 0.31082(2) 0.01026(9) Uani 1 1 d . . . . .
P1 P 0.64461(3) 0.05687(4) 0.39672(3) 0.01338(12) Uani 1 1 d . . . . .
N1 N 0.62014(9) 0.16436(14) 0.25465(9) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.57647(9) 0.28472(14) 0.32544(9) 0.0116(3) Uani 1 1 d . . . . .
N3 N 0.50459(8) 0.16702(14) 0.36984(9) 0.0120(3) Uani 1 1 d . . . . .
N4 N 0.47181(19) -0.0332(3) 0.22075(19) 0.0168(7) Uani 0.5 1 d . U P . .
C1 C 0.64485(10) 0.26240(17) 0.25639(10) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.61957(10) 0.33650(17) 0.29773(10) 0.0126(4) Uani 1 1 d . . . . .
C3 C 0.63644(10) 0.44478(16) 0.31260(10) 0.0137(4) Uani 1 1 d . . . . .
H3 H 0.664483 0.480157 0.291643 0.016 Uiso 1 1 calc R . . . .
C4 C 0.61109(10) 0.50056(16) 0.35925(10) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.56672(10) 0.44529(17) 0.38695(10) 0.0140(4) Uani 1 1 d . . . . .
H5 H 0.548383 0.480457 0.417332 0.017 Uiso 1 1 calc R . . . .
C6 C 0.54986(10) 0.33786(17) 0.36926(10) 0.0129(4) Uani 1 1 d . . . . .
C7 C 0.50749(10) 0.26515(17) 0.39461(10) 0.0125(4) Uani 1 1 d . . . . .
C8 C 0.46548(10) 0.08204(16) 0.39238(10) 0.0135(4) Uani 1 1 d . . . . .
H8a H 0.478810 0.083262 0.442568 0.016 Uiso 1 1 calc R . . . .
H8b H 0.478469 0.012100 0.378945 0.016 Uiso 1 1 calc R . . . .
C9 C 0.38748(10) 0.09305(17) 0.36288(10) 0.0139(4) Uani 1 1 d . . . . .
H9a H 0.374565 0.163890 0.375018 0.017 Uiso 1 1 calc R . . . .
H9b H 0.366768 0.039513 0.384772 0.017 Uiso 1 1 calc R . . . .
C10 C 0.35791(10) 0.07915(17) 0.28432(10) 0.0140(4) Uani 1 1 d . . . . .
H10a H 0.372008 0.009386 0.271781 0.017 Uiso 1 1 calc R . . . .
H10b H 0.308171 0.079296 0.270858 0.017 Uiso 1 1 calc R . . . .
C11 C 0.69617(11) 0.29988(17) 0.22268(11) 0.0163(4) Uani 1 1 d . . . . .
H11a H 0.725290 0.240534 0.219939 0.024 Uiso 1 1 calc GR . . . .
H11b H 0.723620 0.357027 0.249747 0.024 Uiso 1 1 calc GR . . . .
H11c H 0.672319 0.325980 0.176860 0.024 Uiso 1 1 calc GR . . . .
C12 C 0.63086(11) 0.61854(17) 0.37757(11) 0.0146(4) Uani 1 1 d . . . . .
C13 C 0.58171(14) 0.68973(19) 0.32169(13) 0.0285(5) Uani 1 1 d . . . . .
H13a H 0.586649 0.673465 0.277462 0.043 Uiso 1 1 calc GR . . . .
H13b H 0.592445 0.764529 0.332598 0.043 Uiso 1 1 calc GR . . . .
H13c H 0.535288 0.675765 0.320012 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.70503(13) 0.6391(2) 0.37974(16) 0.0293(6) Uani 1 1 d . . . . .
H14a H 0.734922 0.587660 0.410218 0.044 Uiso 1 1 calc GR . . . .
H14b H 0.718429 0.710990 0.396390 0.044 Uiso 1 1 calc GR . . . .
H14c H 0.708185 0.631378 0.333984 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.62460(15) 0.6467(2) 0.44828(13) 0.0290(6) Uani 1 1 d . . . . .
H15a H 0.577104 0.645525 0.445468 0.043 Uiso 1 1 calc GR . . . .
H15b H 0.643179 0.717500 0.461875 0.043 Uiso 1 1 calc GR . . . .
H15c H 0.649592 0.594622 0.481946 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.47398(11) 0.30706(17) 0.44477(11) 0.0164(4) Uani 1 1 d . . . . .
H16a H 0.436613 0.353921 0.420963 0.025 Uiso 1 1 calc GR . . . .
H16b H 0.506988 0.346674 0.480933 0.025 Uiso 1 1 calc GR . . . .
H16c H 0.456851 0.247456 0.464587 0.025 Uiso 1 1 calc GR . . . .
C17 C 0.5094(3) 0.0263(3) 0.2589(3) 0.0146(9) Uani 0.5 1 d . U P . .
C18 C 0.70160(12) 0.1541(2) 0.45377(13) 0.0252(5) Uani 1 1 d . . . . .
H18a H 0.723254 0.197424 0.427629 0.038 Uiso 1 1 calc GR . . . .
H18b H 0.736069 0.116429 0.489708 0.038 Uiso 1 1 calc GR . . . .
H18c H 0.675615 0.199907 0.474160 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.70290(11) -0.03351(18) 0.37255(12) 0.0189(4) Uani 1 1 d . . . . .
H19a H 0.676933 -0.088589 0.342034 0.028 Uiso 1 1 calc GR . . . .
H19b H 0.733601 -0.066598 0.413439 0.028 Uiso 1 1 calc GR . . . .
H19c H 0.728935 0.006938 0.349404 0.028 Uiso 1 1 calc GR . . . .
C20 C 0.61797(12) -0.0273(2) 0.45725(12) 0.0218(5) Uani 1 1 d . . . . .
H20a H 0.595127 0.016796 0.481893 0.033 Uiso 1 1 calc GR . . . .
H20b H 0.657632 -0.060394 0.489617 0.033 Uiso 1 1 calc GR . . . .
H20c H 0.587144 -0.082478 0.432044 0.033 Uiso 1 1 calc GR . . . .
S1 S 0.62894(3) 0.37242(4) 0.62495(3) 0.01934(13) Uani 1 1 d . . . . .
F1 F 0.57577(9) 0.18420(13) 0.57213(9) 0.0444(4) Uani 1 1 d . . . . .
F2 F 0.68492(9) 0.18092(14) 0.62312(9) 0.0390(4) Uani 1 1 d . . . . .
F3 F 0.61701(10) 0.18671(13) 0.68387(9) 0.0405(4) Uani 1 1 d . . . . .
O1 O 0.64224(10) 0.39496(17) 0.56125(10) 0.0348(4) Uani 1 1 d . . . . .
O2 O 0.68461(9) 0.39683(14) 0.68766(9) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.56189(9) 0.40242(16) 0.62586(12) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.62635(13) 0.22406(19) 0.62640(13) 0.0247(5) Uani 1 1 d . . . . .


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 Co1 2.9026(5) 2_655 ?
Co1 P1 2.2690(6) . ?
Co1 N1 1.9441(17) . ?
Co1 N2 1.8225(17) . ?
Co1 N3 1.9481(17) . ?
Co1 N4 2.277(4) 2_655 ?
Co1 C17 2.184(5) 2_655 ?
Co1 C17 1.871(4) . ?
P1 C18 1.815(2) . ?
P1 C19 1.819(2) . ?
P1 C20 1.827(2) . ?
N1 C1 1.310(3) . ?
N1 C10 1.475(2) 2_655 ?
N2 C2 1.355(3) . ?
N2 C6 1.358(3) . ?
N3 C7 1.308(3) . ?
N3 C8 1.483(2) . ?
N4 C17 1.165(6) . ?
C1 C2 1.449(3) . ?
C1 C11 1.506(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.396(3) . ?
C4 C12 1.528(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.457(3) . ?
C7 C16 1.497(3) . ?
C8 C9 1.527(3) . ?
C9 C10 1.528(3) . ?
C12 C13 1.534(3) . ?
C12 C14 1.533(3) . ?
C12 C15 1.527(3) . ?
S1 O1 1.4372(19) . ?
S1 O2 1.4467(18) . ?
S1 O3 1.4337(18) . ?
S1 C21 1.835(2) . ?
F1 C21 1.344(3) . ?
F2 C21 1.338(3) . ?
F3 C21 1.329(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 Co1 152.975(15) . 2_655 ?
P1 Co1 N4 82.66(10) . 2_655 ?
N1 Co1 Co1 91.69(5) . 2_655 ?
N1 Co1 P1 93.47(5) . . ?
N1 Co1 N3 161.25(7) . . ?
N1 Co1 N4 99.36(10) . 2_655 ?
N1 Co1 C17 97.2(2) . 2_655 ?
N2 Co1 Co1 101.39(5) . 2_655 ?
N2 Co1 P1 105.63(6) . . ?
N2 Co1 N1 80.53(7) . . ?
N2 Co1 N3 80.80(7) . . ?
N2 Co1 N4 171.71(11) . 2_655 ?
N2 Co1 C17 150.17(15) . . ?
N2 Co1 C17 141.52(13) . 2_655 ?
N3 Co1 Co1 90.32(5) . 2_655 ?
N3 Co1 P1 93.16(5) . . ?
N3 Co1 N4 98.87(10) . 2_655 ?
N3 Co1 C17 96.4(2) . 2_655 ?
N4 Co1 Co1 70.32(10) 2_655 2_655 ?
C17 Co1 Co1 40.13(11) 2_655 2_655 ?
C17 Co1 Co1 48.79(14) . 2_655 ?
C17 Co1 P1 112.85(12) 2_655 . ?
C17 Co1 P1 104.20(14) . . ?
C17 Co1 N1 97.5(3) . . ?
C17 Co1 N3 97.8(3) . . ?
C17 Co1 N4 30.19(14) 2_655 2_655 ?
C17 Co1 N4 21.54(16) . 2_655 ?
C17 Co1 C17 8.7(2) . 2_655 ?
C18 P1 Co1 111.50(9) . . ?
C18 P1 C19 103.56(11) . . ?
C18 P1 C20 102.53(12) . . ?
C19 P1 Co1 118.19(7) . . ?
C19 P1 C20 101.54(11) . . ?
C20 P1 Co1 117.48(8) . . ?
C1 N1 Co1 115.92(13) . . ?
C1 N1 C10 119.48(17) . 2_655 ?
C10 N1 Co1 124.44(13) 2_655 . ?
C2 N2 Co1 119.92(14) . . ?
C2 N2 C6 120.11(17) . . ?
C6 N2 Co1 119.69(14) . . ?
C7 N3 Co1 115.71(14) . . ?
C7 N3 C8 119.96(17) . . ?
C8 N3 Co1 124.07(13) . . ?
C17 N4 Co1 70.5(3) . 2_655 ?
N1 C1 C2 113.07(17) . . ?
N1 C1 C11 126.51(18) . . ?
C2 C1 C11 120.38(18) . . ?
N2 C2 C1 110.40(17) . . ?
N2 C2 C3 120.95(18) . . ?
C3 C2 C1 128.59(18) . . ?
C2 C3 C4 119.95(18) . . ?
C3 C4 C12 120.46(18) . . ?
C5 C4 C3 117.83(18) . . ?
C5 C4 C12 121.70(18) . . ?
C6 C5 C4 120.24(18) . . ?
N2 C6 C5 120.86(18) . . ?
N2 C6 C7 110.38(17) . . ?
C5 C6 C7 128.68(18) . . ?
N3 C7 C6 113.17(17) . . ?
N3 C7 C16 127.63(18) . . ?
C6 C7 C16 119.19(18) . . ?
N3 C8 C9 114.88(16) . . ?
C8 C9 C10 114.57(17) . . ?
N1 C10 C9 113.33(16) 2_655 . ?
C4 C12 C13 107.85(17) . . ?
C4 C12 C14 110.43(17) . . ?
C14 C12 C13 109.8(2) . . ?
C15 C12 C4 110.56(17) . . ?
C15 C12 C13 109.5(2) . . ?
C15 C12 C14 108.7(2) . . ?
Co1 C17 Co1 91.07(18) . 2_655 ?
N4 C17 Co1 79.3(3) . 2_655 ?
N4 C17 Co1 170.4(4) . . ?
N4 C17 Co1 106.4(4) 2_655 . ?
N4 C17 Co1 162.4(5) 2_655 2_655 ?
N4 C17 N4 83.2(5) 2_655 . ?
O1 S1 O2 115.50(11) . . ?
O1 S1 C21 102.90(12) . . ?
O2 S1 C21 102.30(11) . . ?
O3 S1 O1 115.14(13) . . ?
O3 S1 O2 115.19(12) . . ?
O3 S1 C21 103.02(12) . . ?
F1 C21 S1 111.83(16) . . ?
F2 C21 S1 111.48(17) . . ?
F2 C21 F1 106.5(2) . . ?
F3 C21 S1 112.00(17) . . ?
F3 C21 F1 107.7(2) . . ?
F3 C21 F2 107.0(2) . . ?
####################################################################### 
# 
# 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_3623
_database_code_depnum_ccdc_archive 'CCDC 2002338'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [Co2CN]+

_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'2(C39 H64 Co2 N7 P2), 2(C F3 O3 S), 2(C6 H5 F), (C5 H12)'
_chemical_formula_sum            'C97 H150 Co4 F8 N14 O6 P4 S2'
_chemical_formula_weight         2184.02

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'

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

_cell_length_a                   22.620(4)
_cell_length_b                   21.110(4)
_cell_length_c                   12.650(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.833(5)
_cell_angle_gamma                90
_cell_volume                     5436.8(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plank
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            82772
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         1.390
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.754
_reflns_Friedel_fraction_max     0.680
_reflns_number_gt                10211
_reflns_number_total             10823
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 3854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10823
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0354
_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)+(0.0585P)²+5.3801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0912
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.47767(3) 0.500000 0.45235(5) 0.01251(14) Uani 1 2 d S T P . .
Co2 Co 0.66984(3) 0.500000 0.79231(6) 0.01515(15) Uani 1 2 d S T P . .
P1 P 0.47942(6) 0.500000 0.28056(11) 0.0156(3) Uani 1 2 d S T P A .
P2 P 0.76444(7) 0.500000 0.78286(13) 0.0203(3) Uani 1 2 d S T P . .
N1 N 0.46577(14) 0.41174(14) 0.4688(3) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.3905(2) 0.500000 0.4072(4) 0.0166(9) Uani 1 2 d S T P A .
N3 N 0.6944(2) 0.500000 0.9489(4) 0.0169(9) Uani 1 2 d S T P . .
N4 N 0.65984(14) 0.41112(14) 0.8129(3) 0.0165(6) Uani 1 1 d . . . . .
N5 N 0.5692(3) 0.500000 0.5467(4) 0.0184(10) Uani 0.5 2 d S T P A 1
C6* C 0.6166(2) 0.500000 0.6267(5) 0.0187(10) Uani 0.5 2 d S T P A 1
N6 N 0.6166(2) 0.500000 0.6267(5) 0.0187(10) Uani 0.5 2 d S T P A 2
C5* C 0.5692(3) 0.500000 0.5467(4) 0.0184(10) Uani 0.5 2 d S T P A 2
C1 C 0.40397(18) 0.39179(17) 0.4228(3) 0.0167(7) Uani 1 1 d . . . . .
C2 C 0.35747(17) 0.44335(17) 0.3865(3) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.28997(18) 0.44264(18) 0.3430(3) 0.0192(7) Uani 1 1 d . . . . .
H3 H 0.267323 0.403398 0.330131 0.023 Uiso 1 1 calc R . . . .
C4 C 0.2544(3) 0.500000 0.3177(5) 0.0212(11) Uani 1 2 d S T P . .
C5 C 0.7510(3) 0.500000 1.1939(5) 0.0236(12) Uani 1 2 d S T P . .
C6 C 0.73456(18) 0.4429(2) 1.1295(3) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.742991 0.403646 1.170245 0.027 Uiso 1 1 calc R . . . .
C7 C 0.70617(17) 0.44315(18) 1.0072(3) 0.0183(7) Uani 1 1 d . . . . .
C8 C 0.68478(18) 0.39127(17) 0.9246(3) 0.0185(7) Uani 1 1 d . . . . .
C9 C 0.63003(17) 0.36663(17) 0.7138(3) 0.0174(7) Uani 1 1 d . . . . .
H9a H 0.642645 0.322757 0.742401 0.021 Uiso 1 1 calc R . . . .
H9b H 0.646853 0.375631 0.655042 0.021 Uiso 1 1 calc R . . . .
C10 C 0.55430(17) 0.37258(17) 0.6554(3) 0.0160(7) Uani 1 1 d . . . . .
H10a H 0.536079 0.339202 0.687663 0.019 Uiso 1 1 calc R . . . .
H10b H 0.542356 0.414053 0.677129 0.019 Uiso 1 1 calc R . . . .
C11 C 0.52162(18) 0.36702(17) 0.5203(3) 0.0166(7) Uani 1 1 d . . . . .
H11a H 0.554228 0.376610 0.489888 0.020 Uiso 1 1 calc R . . . .
H11b H 0.505752 0.323164 0.497106 0.020 Uiso 1 1 calc R . . . .
C12 C 0.38358(19) 0.32284(18) 0.4077(4) 0.0220(8) Uani 1 1 d . . . . .
H12a H 0.398212 0.302472 0.353551 0.033 Uiso 1 1 calc GR . . . .
H12b H 0.335647 0.319956 0.375610 0.033 Uiso 1 1 calc GR . . . .
H12c H 0.403666 0.301459 0.483993 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.1795(3) 0.500000 0.2734(6) 0.0289(13) Uani 1 2 d S T P . .
C14 C 0.1645(4) 0.4719(5) 0.3719(8) 0.037(2) Uani 0.5 1 d . U . . .
H14a H 0.178055 0.502066 0.437240 0.056 Uiso 1 2 calc R . . . .
H14b H 0.117286 0.463781 0.341340 0.056 Uiso 0.5 1 calc R . . . .
H14c H 0.188701 0.432151 0.399724 0.056 Uiso 0.5 1 calc R . . . .
C15 C 0.1486(4) 0.4523(5) 0.1673(8) 0.034(2) Uani 0.5 1 d . U . . .
H15a H 0.149619 0.471220 0.097272 0.051 Uiso 0.5 1 calc R . . . .
H15b H 0.174021 0.412885 0.186892 0.051 Uiso 0.5 1 calc R . . . .
H15c H 0.103080 0.443246 0.151644 0.051 Uiso 0.5 1 calc R . . . .
C16 C 0.1491(5) 0.5641(6) 0.2413(16) 0.063(4) Uani 0.5 1 d . U . . .
H16a H 0.183028 0.596592 0.277053 0.095 Uiso 0.5 1 calc R . . . .
H16b H 0.128732 0.568962 0.155740 0.095 Uiso 0.5 1 calc R . . . .
H16c H 0.115566 0.568962 0.270202 0.095 Uiso 0.5 1 calc R . . . .
C17 C 0.7824(3) 0.500000 1.3276(6) 0.0446(19) Uani 1 2 d DS T P . .
C18 C 0.7297(5) 0.5289(5) 1.3649(9) 0.042(2) Uani 0.5 1 d D U . . .
H18a H 0.691026 0.501358 1.336822 0.063 Uiso 1 2 calc R . . . .
H18b H 0.748728 0.532106 1.450680 0.063 Uiso 0.5 1 calc R . . . .
H18c H 0.716878 0.571143 1.330296 0.063 Uiso 0.5 1 calc R . . . .
C19 C 0.8350(6) 0.5570(6) 1.3677(11) 0.047(3) Uani 0.5 1 d D U . . .
H19a H 0.863793 0.552651 1.328479 0.070 Uiso 0.5 1 calc R . . . .
H19b H 0.811767 0.597600 1.345965 0.070 Uiso 0.5 1 calc R . . . .
H19c H 0.861385 0.555411 1.452968 0.070 Uiso 0.5 1 calc R . . . .
C20 C 0.8148(5) 0.4434(5) 1.3893(9) 0.033(3) Uani 0.5 1 d D U . . .
H20a H 0.791292 0.406097 1.344488 0.050 Uiso 0.5 1 calc R . . . .
H20b H 0.860095 0.442753 1.398397 0.050 Uiso 0.5 1 calc R . . . .
H20c H 0.815022 0.442753 1.466920 0.050 Uiso 0.5 1 calc R . . . .
C21 C 0.6913(2) 0.32343(18) 0.9630(4) 0.0230(8) Uani 1 1 d . . . . .
H21a H 0.648953 0.301944 0.921340 0.035 Uiso 1 1 calc GR . . . .
H21b H 0.704701 0.321534 1.047757 0.035 Uiso 1 1 calc GR . . . .
H21c H 0.724439 0.302459 0.944892 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.5594(3) 0.500000 0.2779(6) 0.0285(13) Uani 1 2 d S T P . .
H22a H 0.585808 0.535357 0.325238 0.043 Uiso 0.5 1 calc R . . A -1
H22b H 0.582034 0.459980 0.310266 0.043 Uiso 0.5 1 calc R . . A -1
H22c H 0.553417 0.504663 0.196738 0.043 Uiso 0.5 1 calc R . . A -1
C23 C 0.4381(2) 0.4323(2) 0.1896(4) 0.0268(9) Uani 1 1 d . . . . .
H23a H 0.457383 0.393063 0.232067 0.040 Uiso 1 1 calc R . . A .
H23b H 0.391244 0.433623 0.170929 0.040 Uiso 1 1 calc R . . . .
H23c H 0.443270 0.433624 0.116634 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8316(4) 0.4684(5) 0.9191(8) 0.036(2) Uani 0.5 1 d . . . . .
H24a H 0.817787 0.428105 0.939767 0.054 Uiso 0.5 1 calc R . . A .
H24b H 0.870833 0.461630 0.906360 0.054 Uiso 0.5 1 calc R . . . .
H24c H 0.841533 0.498814 0.983181 0.054 Uiso 1 2 calc R . . . .
C25 C 0.7969(5) 0.5730(5) 0.7570(11) 0.039(2) Uani 0.5 1 d . . . . .
H25a H 0.775019 0.608835 0.774449 0.059 Uiso 0.5 1 calc R . . A .
H25b H 0.844227 0.575051 0.807908 0.059 Uiso 0.5 1 calc R . . . .
H25c H 0.789265 0.575050 0.674643 0.059 Uiso 0.5 1 calc R . . . .
C26 C 0.7693(6) 0.4456(5) 0.6731(11) 0.042(2) Uani 0.5 1 d . . . . .
H26a H 0.752447 0.403879 0.680565 0.062 Uiso 0.5 1 calc R . . A .
H26b H 0.742994 0.462337 0.594102 0.062 Uiso 0.5 1 calc R . . . .
H26c H 0.815198 0.441489 0.686270 0.062 Uiso 0.5 1 calc R . . . .
Co1' Co 0.33820(2) 0.39045(2) 0.87189(4) 0.01395(11) Uani 1 1 d . . . . .
P1' P 0.28219(5) 0.33730(5) 0.70876(8) 0.0195(2) Uani 1 1 d . . . . .
N1' N 0.42370(14) 0.39119(14) 0.8774(3) 0.0145(6) Uani 1 1 d . . . . .
N2' N 0.37565(14) 0.32858(14) 0.9790(3) 0.0149(6) Uani 1 1 d . . . . .
N3' N 0.27809(14) 0.39000(14) 0.9408(3) 0.0164(6) Uani 1 1 d . . . . .
N4' N 0.31587(16) 0.47296(17) 0.8078(3) 0.0192(7) Uani 0.5 1 d . . . . .
C4" C 0.31587(16) 0.47296(17) 0.8078(3) 0.0192(7) Uani 0.5 1 d . . . . .
C1' C 0.46463(17) 0.34583(17) 0.9404(3) 0.0166(7) Uani 1 1 d . . . . .
C2' C 0.43670(17) 0.30660(17) 1.0003(3) 0.0166(7) Uani 1 1 d . . . . .
C3' C 0.46288(18) 0.25476(17) 1.0739(3) 0.0188(7) Uani 1 1 d . . . . .
H3' H 0.505136 0.239338 1.088044 0.023 Uiso 1 1 calc R . . . .
C4' C 0.42741(18) 0.22500(17) 1.1275(3) 0.0209(8) Uani 1 1 d D . . . .
C5' C 0.36672(18) 0.25180(18) 1.1097(3) 0.0185(7) Uani 1 1 d . . . . .
H5' H 0.342436 0.233543 1.147230 0.022 Uiso 1 1 calc R . . . .
C6' C 0.34187(17) 0.30456(17) 1.0381(3) 0.0156(7) Uani 1 1 d . . . . .
C7' C 0.28487(17) 0.34272(17) 1.0147(3) 0.0158(7) Uani 1 1 d . . . . .
C8' C 0.22729(17) 0.43884(17) 0.9169(4) 0.0184(7) Uani 1 1 d . . . . .
H8a' H 0.193494 0.422936 0.940225 0.022 Uiso 1 1 calc R . . . .
H8b' H 0.205610 0.448250 0.831769 0.022 Uiso 1 1 calc R . . . .
C9' C 0.2585(2) 0.500000 0.9861(5) 0.0168(10) Uani 1 2 d S T P . .
H9a' H 0.253719 0.499999 1.060288 0.020 Uiso 1 2 calc RS T P . .
H9b' H 0.306049 0.500001 1.006764 0.020 Uiso 1 2 calc RS T P . .
C10' C 0.4669(2) 0.500000 0.8908(5) 0.0174(10) Uani 1 2 d S T P . .
H10a' H 0.447830 0.500001 0.947925 0.021 Uiso 1 2 calc RS T P . .
H10b' H 0.515291 0.500000 0.935703 0.021 Uiso 1 2 calc RS T P . .
C11' C 0.44542(18) 0.43884(17) 0.8162(3) 0.0178(7) Uani 1 1 d . . . . .
H11a' H 0.409030 0.448489 0.738479 0.021 Uiso 1 1 calc R . . . .
H11b' H 0.482651 0.421838 0.803598 0.021 Uiso 1 1 calc R . . . .
C12' C 0.53359(19) 0.33721(19) 0.9536(4) 0.0233(8) Uani 1 1 d . . . . .
H12a' H 0.532152 0.321027 0.879937 0.035 Uiso 1 1 calc GR . . . .
H12b' H 0.556970 0.306962 1.016995 0.035 Uiso 1 1 calc GR . . . .
H12c' H 0.556520 0.378017 0.972556 0.035 Uiso 1 1 calc GR . . . .
C13' C 0.45430(19) 0.16522(17) 1.2043(4) 0.0351(11) Uani 1 1 d D . . . .
C14' C 0.5158(3) 0.1875(4) 1.3126(6) 0.041(3) Uani 0.45 1 d G U . B 1
H14a' H 0.547636 0.205132 1.287344 0.061 Uiso 0.45 1 calc GR . . B 1
H14b' H 0.535527 0.151390 1.364982 0.061 Uiso 0.45 1 calc GR . . B 1
H14c' H 0.503363 0.220017 1.354386 0.061 Uiso 0.45 1 calc GR . . B 1
C15' C 0.4741(4) 0.1152(3) 1.1371(7) 0.037(3) Uani 0.45 1 d G U . B 1
H15a' H 0.436043 0.104946 1.063126 0.055 Uiso 0.45 1 calc GR . . B 1
H15b' H 0.489211 0.076789 1.185015 0.055 Uiso 0.45 1 calc GR . . B 1
H15c' H 0.509502 0.131922 1.120370 0.055 Uiso 0.45 1 calc GR . . B 1
C16' C 0.4049(3) 0.1362(4) 1.2441(8) 0.044(3) Uani 0.45 1 d G U . B 1
H16a' H 0.399832 0.164360 1.301198 0.065 Uiso 0.45 1 calc GR . . B 1
H16b' H 0.421023 0.094839 1.280540 0.065 Uiso 0.45 1 calc GR . . B 1
H16c' H 0.362288 0.130817 1.175923 0.065 Uiso 0.45 1 calc GR . . B 1
C14" C 0.4603(4) 0.1725(4) 1.3193(6) 0.044(2) Uani 0.55 1 d D U . B 2
H14a" H 0.493758 0.204606 1.360827 0.065 Uiso 0.55 1 calc GR . . B 2
H14b" H 0.473297 0.132062 1.361149 0.065 Uiso 0.55 1 calc GR . . B 2
H14c" H 0.418068 0.185990 1.315973 0.065 Uiso 0.55 1 calc GR . . B 2
C15" C 0.5105(4) 0.1355(4) 1.1876(8) 0.047(3) Uani 0.55 1 d DG U . B 2
H15a" H 0.498860 0.132482 1.103516 0.071 Uiso 0.55 1 calc GR . . B 2
H15b" H 0.519156 0.092983 1.222251 0.071 Uiso 0.55 1 calc GR . . B 2
H15c" H 0.549927 0.161702 1.226201 0.071 Uiso 0.55 1 calc GR . . B 2
C16" C 0.3913(3) 0.1141(4) 1.1327(7) 0.040(2) Uani 0.55 1 d DG U . B 2
H16a" H 0.350238 0.132687 1.126608 0.059 Uiso 0.55 1 calc GR . . B 2
H16b" H 0.399733 0.074180 1.176418 0.059 Uiso 0.55 1 calc GR . . B 2
H16c" H 0.387627 0.105957 1.053792 0.059 Uiso 0.55 1 calc GR . . B 2
C17' C 0.24216(18) 0.33192(18) 1.0760(4) 0.0206(8) Uani 1 1 d . . . . .
H17a' H 0.245322 0.368424 1.126057 0.031 Uiso 1 1 calc GR . . . .
H17b' H 0.256708 0.293676 1.124474 0.031 Uiso 1 1 calc GR . . . .
H17c' H 0.196495 0.326599 1.017604 0.031 Uiso 1 1 calc GR . . . .
C18' C 0.2681(3) 0.2553(2) 0.7344(5) 0.0421(12) Uani 1 1 d . . . . .
H18a' H 0.310215 0.234972 0.783264 0.063 Uiso 1 1 calc GR . . . .
H18b' H 0.246829 0.233092 0.659127 0.063 Uiso 1 1 calc GR . . . .
H18c' H 0.239727 0.253685 0.774806 0.063 Uiso 1 1 calc GR . . . .
C19' C 0.3225(2) 0.3306(3) 0.6130(4) 0.0379(12) Uani 1 1 d . . . . .
H19a' H 0.327593 0.372829 0.585845 0.057 Uiso 1 1 calc GR . . . .
H19b' H 0.295881 0.304125 0.545188 0.057 Uiso 1 1 calc GR . . . .
H19c' H 0.365853 0.311206 0.656122 0.057 Uiso 1 1 calc GR . . . .
C20' C 0.2000(2) 0.3647(3) 0.6117(5) 0.0472(13) Uani 1 1 d . . . . .
H20a' H 0.172303 0.363497 0.653370 0.071 Uiso 1 1 calc GR . . . .
H20b' H 0.181172 0.337229 0.542471 0.071 Uiso 1 1 calc GR . . . .
H20c' H 0.202349 0.408290 0.586901 0.071 Uiso 1 1 calc GR . . . .
S1 S 0.68493(16) 0.24930(15) 0.2655(3) 0.0292(9) Uani 0.6 1 d . U . C 1
F1 F 0.6925(2) 0.31929(19) 0.4459(3) 0.0657(18) Uani 0.6 1 d G U . C 1
F2 F 0.6139(2) 0.34642(17) 0.2781(4) 0.0723(19) Uani 0.6 1 d G U . C 1
F3 F 0.6040(2) 0.2631(2) 0.3660(4) 0.079(2) Uani 0.6 1 d G U . C 1
O1 O 0.7173(2) 0.19949(16) 0.3495(4) 0.0351(15) Uani 0.6 1 d G U . C 1
O2 O 0.7286(2) 0.2941(2) 0.2496(4) 0.0329(14) Uani 0.6 1 d G U . C 1
O3 O 0.6280(2) 0.2303(2) 0.1588(3) 0.0357(19) Uani 0.6 1 d G U . C 1
C28 C 0.64703(16) 0.29686(14) 0.3425(3) 0.048(2) Uani 0.6 1 d G U . C 1
S1' S 0.6891(2) 0.2598(2) 0.2770(4) 0.0203(11) Uani 0.4 1 d . U . D 2
F1' F 0.6445(3) 0.3776(2) 0.2509(7) 0.082(3) Uani 0.4 1 d G U . D 2
F2' F 0.6016(3) 0.3160(3) 0.3337(8) 0.127(5) Uani 0.4 1 d G U . D 2
F3' F 0.7014(4) 0.3496(3) 0.4323(6) 0.102(4) Uani 0.4 1 d G U . D 2
O1' O 0.7484(2) 0.2844(3) 0.2748(6) 0.020(2) Uani 0.4 1 d G U . D 2
O2' O 0.6351(3) 0.2460(3) 0.1629(5) 0.025(2) Uani 0.4 1 d G U . D 2
O3' O 0.6997(4) 0.2144(2) 0.3689(6) 0.070(4) Uani 0.4 1 d G U . D 2
C28' C 0.6577(2) 0.3291(2) 0.3258(5) 0.062(3) Uani 0.4 1 d G U . D 2
F4 F 0.61568(18) 0.18740(18) 0.7905(3) 0.0636(9) Uani 1 1 d . . . . .
C29 C 0.5499(3) 0.1835(2) 0.7552(5) 0.0434(12) Uani 1 1 d . . . . .
C30 C 0.5277(3) 0.1820(3) 0.8402(5) 0.0512(14) Uani 1 1 d . . . . .
H30 H 0.557243 0.183812 0.921258 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4606(3) 0.1778(3) 0.8033(5) 0.0542(15) Uani 1 1 d . . . . .
H31 H 0.443619 0.176811 0.859969 0.065 Uiso 1 1 calc R . . . .
C32 C 0.4171(3) 0.1748(3) 0.6831(6) 0.0515(14) Uani 1 1 d . . . . .
H32 H 0.371100 0.171725 0.658456 0.062 Uiso 1 1 calc R . . . .
C33 C 0.4423(3) 0.1766(2) 0.6015(5) 0.0473(14) Uani 1 1 d . . . . .
H33 H 0.413328 0.174492 0.520175 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5087(3) 0.1813(2) 0.6368(5) 0.0452(13) Uani 1 1 d . . . . .
H34 H 0.525934 0.182947 0.580496 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4895(6) 0.000000 0.8815(11) 0.077(3) Uani 1 2 d DS T P . .
H35a H 0.453380 0.027935 0.832182 0.116 Uiso 0.5 1 calc GR . . E -1
H35b H 0.508529 0.015213 0.962763 0.116 Uiso 0.5 1 calc GR . . E -1
H35c H 0.472824 -0.043148 0.878222 0.116 Uiso 0.5 1 calc GR . . E -1
C36 C 0.5403(5) 0.000000 0.8382(9) 0.085(4) Uani 1 2 d DS T P . .
H36a H 0.568469 -0.037930 0.868428 0.102 Uiso 0.5 1 calc R . . . .
H36b H 0.568469 0.037930 0.868428 0.102 Uiso 0.5 1 calc R . . . .
C37 C 0.5105(5) 0.000000 0.7058(8) 0.083(4) Uani 1 2 d DS T P . .
H37a H 0.482111 0.037839 0.676482 0.100 Uiso 0.5 1 calc R . . . .
H37b H 0.482111 -0.037839 0.676482 0.100 Uiso 0.5 1 calc R . . . .
C38 C 0.5599(5) 0.000000 0.6550(10) 0.097(4) Uani 1 2 d DS T P . .
H38a H 0.588318 -0.037783 0.685017 0.116 Uiso 0.5 1 calc R . . . .
H38b H 0.588318 0.037783 0.685017 0.116 Uiso 0.5 1 calc R . . . .
C39 C 0.5320(8) 0.000000 0.5214(10) 0.129(7) Uani 1 2 d DS T P . .
H39a H 0.557648 -0.028829 0.496920 0.193 Uiso 0.5 1 calc GR . . F -1
H39b H 0.534150 0.042935 0.493844 0.193 Uiso 0.5 1 calc GR . . F -1
H39c H 0.486125 -0.014106 0.487557 0.193 Uiso 0.5 1 calc GR . . F -1


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 2.1907(15) . ?
Co1 N1 1.907(3) . ?
Co1 N1 1.907(3) 2_565 ?
Co1 N2 1.798(4) . ?
Co1 N5 1.886(5) . ?
Co1 C5* 1.886(5) . ?
Co2 P2 2.1946(16) . ?
Co2 N3 1.810(5) . ?
Co2 N4 1.921(3) 2_565 ?
Co2 N4 1.921(3) . ?
Co2 C6* 1.908(5) . ?
Co2 N6 1.908(5) . ?
P1 C22 1.825(6) . ?
P1 C23 1.818(4) 2_565 ?
P1 C23 1.818(4) . ?
P2 C24 1.855(8) . ?
P2 C24 1.855(8) 2_565 ?
P2 C25 1.798(9) 2_565 ?
P2 C25 1.798(9) . ?
P2 C26 1.843(10) 2_565 ?
P2 C26 1.843(10) . ?
N1 C1 1.327(4) . ?
N1 C11 1.481(4) . ?
N2 C2 1.374(4) 2_565 ?
N2 C2 1.374(4) . ?
N3 C7 1.372(4) 2_565 ?
N3 C7 1.372(4) . ?
N4 C8 1.340(5) . ?
N4 C9 1.473(5) . ?
N5 C6* 1.109(7) . ?
N6 C5* 1.109(7) . ?
C1 C2 1.442(5) . ?
C1 C12 1.514(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.411(5) . ?
C4 C13 1.536(7) . ?
C5 C6 1.411(5) . ?
C5 C6 1.411(5) 2_565 ?
C5 C17 1.522(8) . ?
C6 C7 1.393(5) . ?
C7 C8 1.444(5) . ?
C8 C21 1.498(5) . ?
C9 C10 1.547(5) . ?
C10 C11 1.542(5) . ?
C13 C14 1.546(11) . ?
C13 C14 1.546(11) 2_565 ?
C13 C15 1.576(11) . ?
C13 C15 1.576(11) 2_565 ?
C13 C16 1.492(12) . ?
C13 C16 1.492(12) 2_565 ?
C14 C16 1.711(18) 2_565 ?
C15 C15 2.01(2) 2_565 ?
C17 C18 1.583(9) 2_565 ?
C17 C18 1.583(9) . ?
C17 C19 1.610(10) . ?
C17 C19 1.610(10) 2_565 ?
C17 C20 1.441(9) . ?
C17 C20 1.441(9) 2_565 ?
C18 C20 1.903(15) 2_565 ?
C20 H20b 0.9800 . ?
Co1' P1' 2.2009(11) . ?
Co1' N1' 1.905(3) . ?
Co1' N2' 1.805(3) . ?
Co1' N3' 1.909(3) . ?
Co1' N4' 1.894(4) . ?
Co1' C4" 1.894(4) . ?
P1' C18' 1.814(5) . ?
P1' C19' 1.812(5) . ?
P1' C20' 1.819(5) . ?
N1' C1' 1.329(5) . ?
N1' C11' 1.478(5) . ?
N2' C2' 1.368(5) . ?
N2' C6' 1.378(5) . ?
N3' C7' 1.329(5) . ?
N3' C8' 1.474(5) . ?
N4' N4' 1.142(7) 2_565 ?
C4" N4' 1.142(7) 2_565 ?
C1' C2' 1.440(5) . ?
C1' C12' 1.506(5) . ?
C2' C3' 1.391(5) . ?
C3' C4' 1.404(5) . ?
C4' C5' 1.409(5) . ?
C4' C13' 1.546(5) . ?
C5' C6' 1.390(5) . ?
C6' C7' 1.438(5) . ?
C7' C17' 1.496(5) . ?
C8' C9' 1.547(5) . ?
C10' C11' 1.547(5) 2_565 ?
C10' C11' 1.547(5) . ?
C13' C14' 1.5400 . ?
C13' C15' 1.5394 . ?
C13' C16' 1.5397 . ?
C13' C14" 1.410(7) . ?
C13' C15" 1.513(6) . ?
C13' C16" 1.700(6) . ?
S1 O1 1.4466 . ?
S1 O2 1.4446 . ?
S1 O3 1.4585 . ?
S1 C28 1.8492 . ?
F1 C28 1.3489 . ?
F2 C28 1.3371 . ?
F3 C28 1.3400 . ?
S1' O1' 1.4504 . ?
S1' O2' 1.4577 . ?
S1' O3' 1.4445 . ?
S1' C28' 1.8455 . ?
F1' C28' 1.3383 . ?
F2' C28' 1.3435 . ?
F3' C28' 1.3489 . ?
F4 C29 1.356(7) . ?
C29 C30 1.372(8) . ?
C29 C34 1.378(8) . ?
C30 C31 1.382(9) . ?
C31 C32 1.408(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.372(8) . ?
C35 C36 1.473(10) . ?
C36 C37 1.508(10) . ?
C37 C38 1.514(11) . ?
C38 C39 1.524(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P1 99.96(9) . . ?
N1 Co1 P1 99.96(9) 2_565 . ?
N1 Co1 N1 155.41(18) 2_565 . ?
N2 Co1 P1 100.13(15) . . ?
N2 Co1 N1 81.21(9) . 2_565 ?
N2 Co1 N1 81.21(9) . . ?
N2 Co1 N5 161.9(2) . . ?
N2 Co1 C5* 161.9(2) . . ?
N5 Co1 P1 97.93(16) . . ?
N5 Co1 N1 95.70(9) . . ?
N5 Co1 N1 95.70(9) . 2_565 ?
C5* Co1 P1 97.93(16) . . ?
C5* Co1 N1 95.70(9) . . ?
N3 Co2 P2 102.61(15) . . ?
N3 Co2 N4 81.36(10) . 2_565 ?
N3 Co2 N4 81.35(10) . . ?
N3 Co2 C6* 161.4(2) . . ?
N3 Co2 N6 161.4(2) . . ?
N4 Co2 P2 100.52(9) 2_565 . ?
N4 Co2 P2 100.52(9) . . ?
N4 Co2 N4 155.20(19) . 2_565 ?
C6* Co2 P2 95.95(15) . . ?
C6* Co2 N4 95.37(10) . . ?
C6* Co2 N4 95.37(10) . 2_565 ?
N6 Co2 P2 95.95(15) . . ?
N6 Co2 N4 95.37(10) . . ?
C22 P1 Co1 117.7(2) . . ?
C23 P1 Co1 113.66(15) 2_565 . ?
C23 P1 Co1 113.66(15) . . ?
C23 P1 C22 103.2(2) . . ?
C23 P1 C22 103.2(2) 2_565 . ?
C23 P1 C23 103.7(3) . 2_565 ?
C24 P2 Co2 111.9(3) . . ?
C24 P2 Co2 111.9(3) 2_565 . ?
C24 P2 C24 42.1(6) 2_565 . ?
C25 P2 Co2 119.7(3) . . ?
C25 P2 Co2 119.7(3) 2_565 . ?
C25 P2 C24 104.1(5) 2_565 2_565 ?
C25 P2 C24 68.1(5) 2_565 . ?
C25 P2 C24 68.1(5) . 2_565 ?
C25 P2 C24 104.1(5) . . ?
C25 P2 C25 118.1(7) . 2_565 ?
C25 P2 C26 33.3(5) . 2_565 ?
C25 P2 C26 103.6(5) . . ?
C25 P2 C26 33.3(5) 2_565 . ?
C25 P2 C26 103.6(5) 2_565 2_565 ?
C26 P2 Co2 114.9(3) 2_565 . ?
C26 P2 Co2 114.9(3) . . ?
C26 P2 C24 129.1(5) . 2_565 ?
C26 P2 C24 100.5(5) 2_565 2_565 ?
C26 P2 C24 129.1(5) 2_565 . ?
C26 P2 C24 100.5(5) . . ?
C26 P2 C26 77.2(7) . 2_565 ?
C1 N1 Co1 115.7(2) . . ?
C1 N1 C11 121.6(3) . . ?
C11 N1 Co1 122.5(2) . . ?
C2 N2 Co1 119.4(2) 2_565 . ?
C2 N2 Co1 119.4(2) . . ?
C2 N2 C2 121.1(4) 2_565 . ?
C7 N3 Co2 118.9(2) . . ?
C7 N3 Co2 118.9(2) 2_565 . ?
C7 N3 C7 122.0(5) 2_565 . ?
C8 N4 Co2 115.3(3) . . ?
C8 N4 C9 121.6(3) . . ?
C9 N4 Co2 123.0(2) . . ?
C6* N5 Co1 159.4(5) . . ?
N5 C6* Co2 154.1(5) . . ?
C5* N6 Co2 154.1(5) . . ?
N6 C5* Co1 159.4(5) . . ?
N1 C1 C2 112.5(3) . . ?
N1 C1 C12 124.4(3) . . ?
C2 C1 C12 123.1(3) . . ?
N2 C2 C1 109.6(3) . . ?
N2 C2 C3 120.1(4) . . ?
C3 C2 C1 130.2(3) . . ?
C2 C3 C4 120.2(4) . . ?
C3 C4 C3 118.3(5) 2_565 . ?
C3 C4 C13 120.8(2) . . ?
C3 C4 C13 120.8(2) 2_565 . ?
C6 C5 C6 117.4(5) . 2_565 ?
C6 C5 C17 121.3(3) 2_565 . ?
C6 C5 C17 121.3(3) . . ?
C7 C6 C5 121.0(4) . . ?
N3 C7 C6 119.2(4) . . ?
N3 C7 C8 110.5(3) . . ?
C6 C7 C8 130.4(4) . . ?
N4 C8 C7 112.3(3) . . ?
N4 C8 C21 125.2(4) . . ?
C7 C8 C21 122.4(3) . . ?
N4 C9 C10 110.8(3) . . ?
C11 C10 C9 114.8(3) . . ?
N1 C11 C10 110.1(3) . . ?
C4 C13 C14 107.5(5) . . ?
C4 C13 C14 107.5(5) . 2_565 ?
C4 C13 C15 108.7(4) . . ?
C4 C13 C15 108.7(4) . 2_565 ?
C14 C13 C14 45.1(8) 2_565 . ?
C14 C13 C15 139.5(6) . 2_565 ?
C14 C13 C15 105.7(5) . . ?
C14 C13 C15 105.7(5) 2_565 2_565 ?
C14 C13 C15 139.5(6) 2_565 . ?
C15 C13 C15 79.3(9) . 2_565 ?
C16 C13 C4 113.8(5) . . ?
C16 C13 C4 113.8(5) 2_565 . ?
C16 C13 C14 68.5(8) . 2_565 ?
C16 C13 C14 68.5(8) 2_565 . ?
C16 C13 C14 109.2(8) 2_565 2_565 ?
C16 C13 C14 109.2(8) . . ?
C16 C13 C15 111.5(9) . . ?
C16 C13 C15 111.5(9) 2_565 2_565 ?
C16 C13 C15 37.7(7) . 2_565 ?
C16 C13 C15 37.7(7) 2_565 . ?
C16 C13 C16 130.2(10) 2_565 . ?
C13 C14 C16 54.3(6) . 2_565 ?
C13 C15 C15 50.3(4) . 2_565 ?
C5 C17 C18 106.5(5) . . ?
C5 C17 C18 106.5(6) . 2_565 ?
C5 C17 C19 105.9(6) . . ?
C5 C17 C19 105.9(6) . 2_565 ?
C18 C17 C18 45.4(8) 2_565 . ?
C18 C17 C19 138.0(7) 2_565 . ?
C18 C17 C19 138.0(7) . 2_565 ?
C18 C17 C19 99.6(7) 2_565 2_565 ?
C18 C17 C19 99.6(7) . . ?
C19 C17 C19 96.7(11) . 2_565 ?
C20 C17 C5 118.9(6) . . ?
C20 C17 C5 118.9(5) 2_565 . ?
C20 C17 C18 115.4(7) . . ?
C20 C17 C18 77.9(6) . 2_565 ?
C20 C17 C18 115.4(7) 2_565 2_565 ?
C20 C17 C18 77.9(6) 2_565 . ?
C20 C17 C19 108.5(7) 2_565 2_565 ?
C20 C17 C19 22.8(5) . 2_565 ?
C20 C17 C19 108.5(7) . . ?
C20 C17 C19 22.8(5) 2_565 . ?
C20 C17 C20 112.1(10) 2_565 . ?
C17 C18 C20 47.8(4) . 2_565 ?
H20b C20 C17 109.5 . . ?
N1' Co1' P1' 101.47(10) . . ?
N1' Co1' N3' 153.84(13) . . ?
N2' Co1' P1' 103.01(10) . . ?
N2' Co1' N1' 80.90(13) . . ?
N2' Co1' N3' 81.26(13) . . ?
N2' Co1' N4' 159.50(14) . . ?
N3' Co1' P1' 101.08(10) . . ?
N4' Co1' P1' 97.49(11) . . ?
N4' Co1' N1' 94.89(13) . . ?
N4' Co1' N3' 95.16(14) . . ?
C18' P1' Co1' 113.11(17) . . ?
C18' P1' C20' 102.6(3) . . ?
C19' P1' Co1' 114.52(15) . . ?
C19' P1' C18' 102.9(2) . . ?
C19' P1' C20' 103.7(3) . . ?
C20' P1' Co1' 118.17(18) . . ?
C1' N1' Co1' 116.5(2) . . ?
C1' N1' C11' 120.1(3) . . ?
C11' N1' Co1' 123.4(2) . . ?
C2' N2' Co1' 119.7(2) . . ?
C2' N2' C6' 121.3(3) . . ?
C6' N2' Co1' 118.9(2) . . ?
C7' N3' Co1' 116.0(2) . . ?
C7' N3' C8' 120.7(3) . . ?
C8' N3' Co1' 123.4(2) . . ?
N4' N4' Co1' 156.84(11) 2_565 . ?
N1' C1' C2' 112.3(3) . . ?
N1' C1' C12' 124.8(3) . . ?
C2' C1' C12' 122.9(3) . . ?
N2' C2' C1' 109.8(3) . . ?
N2' C2' C3' 119.8(3) . . ?
C3' C2' C1' 130.4(3) . . ?
C2' C3' C4' 120.6(3) . . ?
C3' C4' C5' 117.7(3) . . ?
C3' C4' C13' 121.2(3) . . ?
C5' C4' C13' 121.1(3) . . ?
C6' C5' C4' 121.0(3) . . ?
N2' C6' C5' 119.1(3) . . ?
N2' C6' C7' 110.0(3) . . ?
C5' C6' C7' 130.9(3) . . ?
N3' C7' C6' 112.6(3) . . ?
N3' C7' C17' 125.2(3) . . ?
C6' C7' C17' 122.1(3) . . ?
N3' C8' C9' 110.2(3) . . ?
C8' C9' C8' 113.1(4) 2_565 . ?
C11' C10' C11' 113.1(4) 2_565 . ?
N1' C11' C10' 109.6(3) . . ?
C4' C13' C16" 100.0(4) . . ?
C14' C13' C4' 105.4(4) . . ?
C15' C13' C4' 110.0(4) . . ?
C15' C13' C14' 109.5 . . ?
C15' C13' C16' 109.5 . . ?
C16' C13' C4' 112.8(4) . . ?
C16' C13' C14' 109.5 . . ?
C14" C13' C4' 113.2(5) . . ?
C14" C13' C15" 118.7(4) . . ?
C14" C13' C16" 107.5(4) . . ?
C15" C13' C4' 112.0(4) . . ?
C15" C13' C16" 102.9(3) . . ?
O1 S1 O3 116.1 . . ?
O1 S1 C28 102.1 . . ?
O2 S1 O1 114.9 . . ?
O2 S1 O3 115.7 . . ?
O2 S1 C28 102.7 . . ?
O3 S1 C28 102.2 . . ?
F1 C28 S1 111.6 . . ?
F2 C28 S1 111.6 . . ?
F2 C28 F1 107.7 . . ?
F2 C28 F3 106.5 . . ?
F3 C28 S1 112.1 . . ?
F3 C28 F1 107.1 . . ?
O1' S1' O2' 115.8 . . ?
O1' S1' C28' 102.6 . . ?
O2' S1' C28' 102.2 . . ?
O3' S1' O1' 115.0 . . ?
O3' S1' O2' 116.0 . . ?
O3' S1' C28' 102.1 . . ?
F1' C28' S1' 111.6 . . ?
F1' C28' F2' 106.5 . . ?
F1' C28' F3' 107.5 . . ?
F2' C28' S1' 112.1 . . ?
F2' C28' F3' 107.3 . . ?
F3' C28' S1' 111.5 . . ?
F4 C29 C30 117.9(5) . . ?
F4 C29 C34 119.1(5) . . ?
C30 C29 C34 123.1(6) . . ?
C29 C30 C31 117.4(6) . . ?
C30 C31 C32 121.0(6) . . ?
C33 C32 C31 119.0(6) . . ?
C34 C33 C32 120.6(5) . . ?
C33 C34 C29 118.9(5) . . ?
C35 C36 C37 111.6(9) . . ?
C36 C37 C38 114.5(9) . . ?
C37 C38 C39 116.4(11) . . ?
####################################################################### 
# 
# 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_3590
_database_code_depnum_ccdc_archive 'CCDC 2002340'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [Co2CH3]+

_audit_creation_date             2019-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C36 H58 Co2 N6 P, C F3 O3 S, C6 H5 F, C5 H12'
_chemical_formula_sum            'C48 H75 Co2 F4 N6 O3 P S'
_chemical_formula_weight         1041.03

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   11.1401(12)
_cell_length_b                   18.761(2)
_cell_length_c                   26.561(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.032(6)
_cell_angle_gamma                90
_cell_volume                     5551.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plank
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         1.329
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11461
_reflns_number_total             12780
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         12780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.029
_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)+(0.0725P)²+8.2899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1335
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5671(10)
2 0.4329(10)
_twin_individual_twin_matrix_11  -1
_twin_individual_twin_matrix_12  0
_twin_individual_twin_matrix_13  0
_twin_individual_twin_matrix_21  0
_twin_individual_twin_matrix_22  -1
_twin_individual_twin_matrix_23  0
_twin_individual_twin_matrix_31  0
_twin_individual_twin_matrix_32  0
_twin_individual_twin_matrix_33  1

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
Refined as a 2-component pseudo-merohedral twin.
;

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 0.74044(4) 0.41750(2) 0.22180(2) 0.01358(10) Uani 1 1 d . . . . .
Co2 Co 0.76218(4) 0.54908(2) 0.23037(2) 0.01428(10) Uani 1 1 d . . . . .
P1 P 0.72292(9) 0.30981(5) 0.25516(4) 0.0236(2) Uani 1 1 d . . . . .
N1 N 0.5696(3) 0.42740(15) 0.21069(11) 0.0147(6) Uani 1 1 d . . . . .
N2 N 0.7380(3) 0.41610(13) 0.15290(9) 0.0141(5) Uani 1 1 d . . . . .
N3 N 0.9110(3) 0.40764(15) 0.20911(11) 0.0160(6) Uani 1 1 d . . . . .
N4 N 0.9316(3) 0.55735(15) 0.22365(12) 0.0168(6) Uani 1 1 d . . . . .
N5 N 0.7657(3) 0.59622(13) 0.17150(9) 0.0141(5) Uani 1 1 d . . . . .
N6 N 0.5972(2) 0.57444(14) 0.22652(12) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.5329(3) 0.42596(18) 0.16318(13) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.6319(3) 0.42252(18) 0.12796(14) 0.0151(7) Uani 1 1 d . . . . .
C3 C 0.6292(3) 0.42355(19) 0.07553(13) 0.0177(7) Uani 1 1 d . . . . .
H3 H 0.554725 0.428469 0.058441 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7357(4) 0.41735(17) 0.04789(11) 0.0191(6) Uani 1 1 d . . . . .
C5 C 0.8430(3) 0.40959(18) 0.07463(14) 0.0184(7) Uani 1 1 d . . . . .
H5 H 0.916521 0.404257 0.056932 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8427(3) 0.40963(17) 0.12726(14) 0.0151(7) Uani 1 1 d . . . . .
C7 C 0.9432(3) 0.40230(19) 0.16117(13) 0.0172(7) Uani 1 1 d . . . . .
C8 C 1.0051(3) 0.4016(2) 0.24795(14) 0.0204(7) Uani 1 1 d . . . . .
H8a H 1.056004 0.359785 0.240163 0.027 Uiso 1 1 calc R . . . .
H8b H 0.966360 0.392848 0.280921 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0850(3) 0.4674(2) 0.25223(14) 0.0222(7) Uani 1 1 d . . . . .
H9a H 1.143561 0.459289 0.279665 0.029 Uiso 1 1 calc R . . . .
H9b H 1.130918 0.472371 0.220532 0.029 Uiso 1 1 calc R . . . .
C10 C 1.0208(3) 0.5370(2) 0.26231(13) 0.0198(7) Uani 1 1 d . . . . .
H10a H 0.979707 0.533599 0.295251 0.026 Uiso 1 1 calc R . . . .
H10b H 1.081437 0.575464 0.264908 0.026 Uiso 1 1 calc R . . . .
C11 C 0.9692(3) 0.58413(18) 0.18019(13) 0.0172(7) Uani 1 1 d . . . . .
C12 C 0.8733(3) 0.60583(18) 0.14811(13) 0.0165(7) Uani 1 1 d . . . . .
C13 C 0.8751(3) 0.63879(19) 0.10012(13) 0.0185(7) Uani 1 1 d . . . . .
H13 H 0.949366 0.645419 0.083218 0.025 Uiso 1 1 calc R . . . .
C14 C 0.7692(3) 0.66153(17) 0.07751(11) 0.0191(6) Uani 1 1 d . . . . .
C15 C 0.6614(3) 0.65009(19) 0.10288(14) 0.0187(7) Uani 1 1 d . . . . .
H15 H 0.588128 0.664879 0.087872 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6597(3) 0.61736(18) 0.14980(13) 0.0161(7) Uani 1 1 d . . . . .
C17 C 0.5616(3) 0.60545(18) 0.18399(13) 0.0172(7) Uani 1 1 d . . . . .
C18 C 0.5087(3) 0.56480(19) 0.26731(14) 0.0197(7) Uani 1 1 d . . . . .
H18a H 0.462882 0.609611 0.271498 0.026 Uiso 1 1 calc R . . . .
H18b H 0.552135 0.555578 0.299186 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4204(3) 0.50365(19) 0.25782(14) 0.0197(7) Uani 1 1 d . . . . .
H19a H 0.364079 0.501089 0.286576 0.026 Uiso 1 1 calc R . . . .
H19b H 0.372781 0.515026 0.227389 0.026 Uiso 1 1 calc R . . . .
C20 C 0.4777(3) 0.43038(19) 0.25071(14) 0.0189(7) Uani 1 1 d . . . . .
H20a H 0.514936 0.415616 0.282902 0.025 Uiso 1 1 calc R . . . .
H20b H 0.413660 0.395554 0.242709 0.025 Uiso 1 1 calc R . . . .
C21 C 0.4042(3) 0.4255(2) 0.14589(14) 0.0212(7) Uani 1 1 d . . . . .
H21a H 0.358099 0.391772 0.166372 0.032 Uiso 1 1 calc GR . . . .
H21b H 0.400544 0.411086 0.110460 0.032 Uiso 1 1 calc GR . . . .
H21c H 0.370100 0.473383 0.149581 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.7379(4) 0.41671(18) -0.01005(11) 0.0229(7) Uani 1 1 d . . . . .
C23 C 0.7539(5) 0.33952(19) -0.02802(12) 0.0326(9) Uani 1 1 d . . . . .
H23a H 0.688329 0.310112 -0.014898 0.049 Uiso 1 1 calc GR . . . .
H23b H 0.830801 0.320967 -0.015727 0.049 Uiso 1 1 calc GR . . . .
H23c H 0.752962 0.338198 -0.064901 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.6210(4) 0.4458(3) -0.03227(15) 0.0331(10) Uani 1 1 d . . . . .
H24a H 0.627950 0.448236 -0.069011 0.050 Uiso 1 1 calc GR . . . .
H24b H 0.605754 0.493573 -0.018835 0.050 Uiso 1 1 calc GR . . . .
H24c H 0.554434 0.414140 -0.023208 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.8433(4) 0.4636(2) -0.02883(15) 0.0282(8) Uani 1 1 d . . . . .
H25a H 0.839935 0.467329 -0.065606 0.042 Uiso 1 1 calc GR . . . .
H25b H 0.919600 0.441779 -0.018809 0.042 Uiso 1 1 calc GR . . . .
H25c H 0.836984 0.511221 -0.013958 0.042 Uiso 1 1 calc GR . . . .
C26 C 1.0667(3) 0.3878(2) 0.14118(14) 0.0243(8) Uani 1 1 d . . . . .
H26a H 1.103114 0.432633 0.129921 0.036 Uiso 1 1 calc GR . . . .
H26b H 1.061422 0.354705 0.112745 0.036 Uiso 1 1 calc GR . . . .
H26c H 1.116158 0.366758 0.167809 0.036 Uiso 1 1 calc GR . . . .
C27 C 1.0996(3) 0.5963(2) 0.16652(14) 0.0248(8) Uani 1 1 d . . . . .
H27a H 1.143496 0.613054 0.196239 0.037 Uiso 1 1 calc GR . . . .
H27b H 1.104667 0.632299 0.139837 0.037 Uiso 1 1 calc GR . . . .
H27c H 1.134945 0.551581 0.154620 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.7685(3) 0.70174(18) 0.02699(12) 0.0223(7) Uani 1 1 d . . . . .
C29 C 0.8903(5) 0.6991(3) 0.00044(17) 0.0420(11) Uani 1 1 d . . . . .
H29a H 0.884127 0.722877 -0.032332 0.063 Uiso 1 1 calc GR . . . .
H29b H 0.914231 0.649368 -0.004488 0.063 Uiso 1 1 calc GR . . . .
H29c H 0.950479 0.723527 0.021121 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.7342(5) 0.7784(2) 0.03607(15) 0.0402(10) Uani 1 1 d . . . . .
H30a H 0.785550 0.798487 0.062458 0.060 Uiso 1 1 calc GR . . . .
H30b H 0.650077 0.780823 0.046739 0.060 Uiso 1 1 calc GR . . . .
H30c H 0.744588 0.805693 0.004924 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.6764(5) 0.6679(3) -0.00968(16) 0.0390(11) Uani 1 1 d . . . . .
H31a H 0.595196 0.674097 0.003779 0.059 Uiso 1 1 calc GR . . . .
H31b H 0.693667 0.616983 -0.013434 0.059 Uiso 1 1 calc GR . . . .
H31c H 0.682185 0.691330 -0.042579 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.4379(3) 0.6320(2) 0.17309(14) 0.0239(8) Uani 1 1 d . . . . .
H32a H 0.389485 0.593228 0.159060 0.036 Uiso 1 1 calc GR . . . .
H32b H 0.442207 0.671219 0.148751 0.036 Uiso 1 1 calc GR . . . .
H32c H 0.400972 0.649140 0.204310 0.036 Uiso 1 1 calc GR . . . .
C33 C 0.5919(4) 0.2597(2) 0.2350(2) 0.0413(11) Uani 1 1 d . . . . .
H33a H 0.594480 0.253066 0.198433 0.062 Uiso 1 1 calc GR . . . .
H33b H 0.518962 0.285956 0.244102 0.062 Uiso 1 1 calc GR . . . .
H33c H 0.591418 0.213073 0.251635 0.062 Uiso 1 1 calc GR . . . .
C34 C 0.8423(4) 0.2481(2) 0.2391(2) 0.0477(14) Uani 1 1 d . . . . .
H34a H 0.818653 0.199704 0.248750 0.072 Uiso 1 1 calc GR . . . .
H34b H 0.915634 0.261489 0.257210 0.072 Uiso 1 1 calc GR . . . .
H34c H 0.857071 0.249907 0.202790 0.072 Uiso 1 1 calc GR . . . .
C35 C 0.7127(5) 0.3028(3) 0.32371(16) 0.0422(11) Uani 1 1 d . . . . .
H35a H 0.706651 0.252524 0.333347 0.063 Uiso 1 1 calc GR . . . .
H35b H 0.641333 0.328437 0.335473 0.063 Uiso 1 1 calc GR . . . .
H35c H 0.784524 0.323754 0.339037 0.063 Uiso 1 1 calc GR . . . .
C36 C 0.7531(4) 0.47292(18) 0.28836(11) 0.0216(6) Uani 1 1 d . . . . .
H36a H 0.684(6) 0.457(3) 0.314(3) 0.065(19) Uiso 1 1 d . . . . .
H36b H 0.819(4) 0.458(2) 0.3064(17) 0.022(11) Uiso 1 1 d . . . . .
H36c H 0.767(4) 0.5277(19) 0.2941(13) 0.013(8) Uiso 1 1 d . . . . .
S1 S 0.26570(8) 0.72424(4) 0.29789(3) 0.0298(2) Uani 1 1 d . . . . .
F1 F 0.2252(3) 0.71668(16) 0.39637(3) 0.134(2) Uani 1 1 d G . . . .
F2 F 0.08042(16) 0.67618(14) 0.35101(8) 0.0784(12) Uani 1 1 d G . . . .
F3 F 0.2416(2) 0.61435(10) 0.36032(8) 0.0942(13) Uani 1 1 d G . . . .
O1 O 0.22804(18) 0.67741(9) 0.25764(4) 0.0595(11) Uani 1 1 d G . . . .
O2 O 0.39256(8) 0.72343(10) 0.30918(7) 0.0609(12) Uani 1 1 d G . . . .
O3 O 0.20945(16) 0.79369(6) 0.29859(8) 0.0618(12) Uani 1 1 d G . . . .
C37 C 0.20007(16) 0.68077(10) 0.35409(4) 0.0560(15) Uani 1 1 d G . . . .
F4 F 0.4724(3) 0.8317(3) 0.12789(17) 0.130(2) Uani 1 1 d . . . . .
C38 C 0.3548(3) 0.82906(17) 0.11941(11) 0.0633(17) Uani 1 1 d G . . . .
C39 C 0.2776(3) 0.80379(19) 0.15669(11) 0.0646(19) Uani 1 1 d G . . . .
H39 H 0.308964 0.788443 0.188137 0.086 Uiso 1 1 calc R . . . .
C40 C 0.1543(3) 0.8011(2) 0.14778(16) 0.078(2) Uani 1 1 d G . . . .
H40 H 0.101662 0.783862 0.173158 0.103 Uiso 1 1 calc R . . . .
C41 C 0.1082(3) 0.8236(3) 0.10161(18) 0.098(3) Uani 1 1 d G . . . .
H41 H 0.024179 0.821782 0.095561 0.131 Uiso 1 1 calc R . . . .
C42 C 0.1854(4) 0.8489(3) 0.06430(14) 0.098(3) Uani 1 1 d G . . . .
H42 H 0.154005 0.864194 0.032846 0.131 Uiso 1 1 calc R . . . .
C43 C 0.3087(4) 0.8516(2) 0.07323(11) 0.0724(19) Uani 1 1 d G . . . .
H43 H 0.361338 0.868849 0.047859 0.096 Uiso 1 1 calc R . . . .
C44 C 0.7924(7) 0.7144(3) 0.4080(3) 0.110(4) Uani 1 1 d . . . . .
H44a H 0.800120 0.766450 0.407135 0.165 Uiso 1 1 calc R . . . .
H44b H 0.838891 0.695505 0.436379 0.165 Uiso 1 1 calc R . . . .
H44c H 0.822981 0.694268 0.376501 0.165 Uiso 1 1 calc R . . . .
C45 C 0.6602(6) 0.6942(3) 0.4144(3) 0.112(4) Uani 1 1 d G . . . .
H45a H 0.613641 0.714541 0.386049 0.149 Uiso 1 1 calc R . . . .
H45b H 0.629539 0.715777 0.445885 0.149 Uiso 1 1 calc R . . . .
C46 C 0.6391(5) 0.6134(3) 0.4162(2) 0.105(3) Uani 1 1 d G . . . .
H46a H 0.669932 0.591970 0.384715 0.140 Uiso 1 1 calc R . . . .
H46b H 0.685767 0.593211 0.444527 0.140 Uiso 1 1 calc R . . . .
C47 C 0.5069(6) 0.5925(4) 0.4225(3) 0.154(6) Uani 1 1 d G . . . .
H47a H 0.475957 0.613809 0.454046 0.205 Uiso 1 1 calc R . . . .
H47b H 0.460122 0.612552 0.394207 0.205 Uiso 1 1 calc R . . . .
C48 C 0.4872(8) 0.5116(4) 0.4243(4) 0.227(10) Uani 1 1 d G . . . .
H48a H 0.401392 0.501614 0.428383 0.341 Uiso 1 1 calc R . . . .
H48b H 0.515820 0.490188 0.392889 0.341 Uiso 1 1 calc R . . . .
H48c H 0.531666 0.491446 0.452769 0.341 Uiso 1 1 calc R . . . .


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 Co2 2.4908(6) . ?
Co1 P1 2.2147(10) . ?
Co1 N1 1.935(3) . ?
Co1 N2 1.831(2) . ?
Co1 N3 1.939(3) . ?
Co1 C36 2.056(3) . ?
Co2 N4 1.902(3) . ?
Co2 N5 1.797(2) . ?
Co2 N6 1.901(3) . ?
Co2 C36 2.103(3) . ?
Co2 H36c 1.74(3) . ?
P1 C33 1.817(4) . ?
P1 C34 1.813(5) . ?
P1 C35 1.829(4) . ?
N1 C1 1.327(5) . ?
N1 C20 1.478(5) . ?
N2 C2 1.359(4) . ?
N2 C6 1.357(4) . ?
N3 C7 1.327(5) . ?
N3 C8 1.474(4) . ?
N4 C10 1.479(4) . ?
N4 C11 1.327(5) . ?
N5 C12 1.363(4) . ?
N5 C16 1.372(4) . ?
N6 C17 1.331(5) . ?
N6 C18 1.476(4) . ?
C1 C2 1.449(5) . ?
C1 C21 1.505(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.401(5) . ?
C4 C5 1.397(5) . ?
C4 C22 1.539(4) . ?
C5 C6 1.398(5) . ?
C6 C7 1.443(5) . ?
C7 C26 1.500(5) . ?
C8 C9 1.527(5) . ?
C9 C10 1.512(5) . ?
C11 C12 1.426(5) . ?
C11 C27 1.515(5) . ?
C12 C13 1.417(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.394(5) . ?
C14 C28 1.539(4) . ?
C15 C16 1.390(5) . ?
C16 C17 1.438(5) . ?
C17 C32 1.494(5) . ?
C18 C19 1.532(5) . ?
C19 C20 1.527(5) . ?
C22 C23 1.535(5) . ?
C22 C24 1.530(6) . ?
C22 C25 1.550(6) . ?
C28 C29 1.530(6) . ?
C28 C30 1.508(5) . ?
C28 C31 1.550(6) . ?
C36 H36a 1.06(7) . ?
C36 H36b 0.92(5) . ?
C36 H36c 1.05(4) . ?
S1 O1 1.4458 . ?
S1 O2 1.4446 . ?
S1 O3 1.4459 . ?
S1 C37 1.8518 . ?
F1 C37 1.3391 . ?
F2 C37 1.3381 . ?
F3 C37 1.3394 . ?
F4 C38 1.3298 . ?
C38 C39 1.3953 . ?
C38 C43 1.3953 . ?
C39 C40 1.3947 . ?
C40 C41 1.3949 . ?
C41 C42 1.3956 . ?
C42 C43 1.3950 . ?
C44 C45 1.5310 . ?
C45 C46 1.5344 . ?
C46 C47 1.5331 . ?
C47 C48 1.5329 . ?

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 Co2 151.18(3) . . ?
N1 Co1 Co2 90.82(8) . . ?
N1 Co1 P1 93.54(9) . . ?
N1 Co1 N3 161.21(11) . . ?
N1 Co1 C36 98.61(14) . . ?
N2 Co1 Co2 96.14(8) . . ?
N2 Co1 P1 112.68(8) . . ?
N2 Co1 N1 80.49(13) . . ?
N2 Co1 N3 80.73(13) . . ?
N2 Co1 C36 150.23(12) . . ?
N3 Co1 Co2 90.87(9) . . ?
N3 Co1 P1 93.97(9) . . ?
N3 Co1 C36 97.52(15) . . ?
C36 Co1 Co2 54.09(9) . . ?
C36 Co1 P1 97.09(10) . . ?
Co1 Co2 H36c 82.1(12) . . ?
N4 Co2 Co1 99.71(9) . . ?
N4 Co2 C36 99.91(14) . . ?
N4 Co2 H36c 94.5(14) . . ?
N5 Co2 Co1 114.23(8) . . ?
N5 Co2 N4 81.73(13) . . ?
N5 Co2 N6 81.46(13) . . ?
N5 Co2 C36 166.57(12) . . ?
N5 Co2 H36c 163.6(12) . . ?
N6 Co2 Co1 98.58(8) . . ?
N6 Co2 N4 159.02(12) . . ?
N6 Co2 C36 99.36(14) . . ?
N6 Co2 H36c 98.1(14) . . ?
C36 Co2 Co1 52.34(9) . . ?
C36 Co2 H36c 29.9(12) . . ?
C33 P1 Co1 115.16(16) . . ?
C33 P1 C35 101.9(2) . . ?
C34 P1 Co1 115.04(15) . . ?
C34 P1 C33 101.0(2) . . ?
C34 P1 C35 103.5(3) . . ?
C35 P1 Co1 117.98(16) . . ?
C1 N1 Co1 116.5(2) . . ?
C1 N1 C20 118.1(3) . . ?
C20 N1 Co1 125.2(2) . . ?
C2 N2 Co1 119.9(2) . . ?
C6 N2 Co1 119.4(2) . . ?
C6 N2 C2 120.7(3) . . ?
C7 N3 Co1 116.1(2) . . ?
C7 N3 C8 118.3(3) . . ?
C8 N3 Co1 125.6(2) . . ?
C10 N4 Co2 125.5(2) . . ?
C11 N4 Co2 115.3(2) . . ?
C11 N4 C10 119.2(3) . . ?
C12 N5 Co2 118.8(2) . . ?
C12 N5 C16 121.8(3) . . ?
C16 N5 Co2 119.3(2) . . ?
C17 N6 Co2 116.3(2) . . ?
C17 N6 C18 118.5(3) . . ?
C18 N6 Co2 125.1(2) . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 C21 125.7(3) . . ?
C2 C1 C21 121.9(3) . . ?
N2 C2 C1 110.6(3) . . ?
N2 C2 C3 120.5(3) . . ?
C3 C2 C1 129.0(3) . . ?
C2 C3 C4 120.3(3) . . ?
C3 C4 C22 122.6(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C22 119.6(3) . . ?
C4 C5 C6 120.4(3) . . ?
N2 C6 C5 120.3(3) . . ?
N2 C6 C7 111.2(3) . . ?
C5 C6 C7 128.5(3) . . ?
N3 C7 C6 112.5(3) . . ?
N3 C7 C26 127.0(3) . . ?
C6 C7 C26 120.5(3) . . ?
N3 C8 C9 113.8(3) . . ?
C10 C9 C8 115.9(3) . . ?
N4 C10 C9 114.6(3) . . ?
N4 C11 C12 113.0(3) . . ?
N4 C11 C27 124.7(3) . . ?
C12 C11 C27 122.1(3) . . ?
N5 C12 C11 110.4(3) . . ?
N5 C12 C13 118.7(3) . . ?
C13 C12 C11 130.7(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 C28 122.1(3) . . ?
C15 C14 C28 119.5(3) . . ?
C16 C15 C14 121.0(3) . . ?
N5 C16 C15 119.5(3) . . ?
N5 C16 C17 110.1(3) . . ?
C15 C16 C17 130.3(3) . . ?
N6 C17 C16 112.2(3) . . ?
N6 C17 C32 125.8(3) . . ?
C16 C17 C32 121.8(3) . . ?
N6 C18 C19 113.6(3) . . ?
C20 C19 C18 115.2(3) . . ?
N1 C20 C19 114.4(3) . . ?
C4 C22 C25 109.3(3) . . ?
C23 C22 C4 108.7(3) . . ?
C23 C22 C25 110.3(3) . . ?
C24 C22 C4 111.7(3) . . ?
C24 C22 C23 108.4(3) . . ?
C24 C22 C25 108.6(3) . . ?
C14 C28 C31 110.5(3) . . ?
C29 C28 C14 112.5(3) . . ?
C29 C28 C31 106.5(3) . . ?
C30 C28 C14 109.2(3) . . ?
C30 C28 C29 109.2(4) . . ?
C30 C28 C31 108.8(4) . . ?
Co1 C36 Co2 73.57(10) . . ?
Co1 C36 H36a 111(4) . . ?
Co1 C36 H36b 110(3) . . ?
Co1 C36 H36c 129.0(19) . . ?
Co2 C36 H36a 133(3) . . ?
Co2 C36 H36b 124(3) . . ?
Co2 C36 H36c 55.6(18) . . ?
H36a C36 H36b 99(4) . . ?
H36a C36 H36c 107(4) . . ?
H36b C36 H36c 96(3) . . ?
O1 S1 O3 115.6 . . ?
O1 S1 C37 102.4 . . ?
O2 S1 O1 115.5 . . ?
O2 S1 O3 115.5 . . ?
O2 S1 C37 102.4 . . ?
O3 S1 C37 102.4 . . ?
F1 C37 S1 111.8 . . ?
F1 C37 F3 107.0 . . ?
F2 C37 S1 111.9 . . ?
F2 C37 F1 107.0 . . ?
F2 C37 F3 106.9 . . ?
F3 C37 S1 111.9 . . ?
F4 C38 C39 120.0 . . ?
F4 C38 C43 120.0 . . ?
C43 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 119.9 . . ?
C42 C43 C38 120.0 . . ?
C44 C45 C46 113.3 . . ?
C47 C46 C45 113.8 . . ?
C48 C47 C46 113.3 . . ?

####################################################################### 
# 
# 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_3685
_database_code_depnum_ccdc_archive 'CCDC 2002337'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound [Co4CN2][BArF24]2

_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C72 H110 Co4 N14 P2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C136 H134 B2 Co4 F48 N14 P2'
_chemical_formula_weight         3195.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   10.4664(6)
_cell_length_b                   35.353(2)
_cell_length_c                   39.212(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14509.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.848
_cell_measurement_theta_min      2.559
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       needle
_exptl_crystal_F_000             6512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            128906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12859
_reflns_number_total             16697
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1824
_refine_ls_number_reflns         16697
_refine_ls_number_restraints     5487
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      0.952
_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)+(0.0954P)²+52.4661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1885
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.60381(9) 0.62582(2) 0.68081(2) 0.0207(2) Uani 1 1 d . . . . .
Co2 Co 0.33573(9) 0.61725(2) 0.69316(2) 0.0214(2) Uani 1 1 d . . . . .
P1 P 0.81287(19) 0.63623(5) 0.67475(5) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.6097(7) 0.57264(16) 0.67002(15) 0.0259(13) Uani 1 1 d . . . . .
N2 N 0.5669(6) 0.62769(15) 0.63542(14) 0.0227(12) Uani 1 1 d . . . . .
N3 N 0.5525(6) 0.67861(15) 0.67723(15) 0.0222(12) Uani 1 1 d . . . . .
N4 N 0.2832(6) 0.66857(15) 0.68666(14) 0.0225(12) Uani 1 1 d . . . . .
N5 N 0.2669(6) 0.61274(17) 0.65110(14) 0.0231(12) Uani 1 1 d . . . . .
N6 N 0.3437(7) 0.56317(16) 0.68802(14) 0.0276(13) Uani 1 1 d . . . . .
N7 N 0.6445(6) 0.61969(14) 0.75788(14) 0.0214(12) Uani 1 1 d . . . . .
C1 C 0.6035(8) 0.56428(19) 0.63700(17) 0.0273(15) Uani 1 1 d . . . . .
C2 C 0.5773(7) 0.59638(19) 0.61619(18) 0.0256(15) Uani 1 1 d . . . . .
C3 C 0.5675(7) 0.5982(2) 0.58086(18) 0.0264(16) Uani 1 1 d . . . . .
H3 H 0.573922 0.575714 0.567673 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5481(7) 0.6329(2) 0.56473(18) 0.0277(16) Uani 1 1 d . . . . .
C5 C 0.5393(8) 0.6651(2) 0.58526(18) 0.0265(16) Uani 1 1 d . . . . .
H5 H 0.527659 0.689173 0.574951 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5474(7) 0.66243(19) 0.62042(18) 0.0234(15) Uani 1 1 d . . . . .
C7 C 0.5433(7) 0.6918(2) 0.64560(18) 0.0243(15) Uani 1 1 d . . . . .
C8 C 0.5409(7) 0.70472(19) 0.70577(17) 0.0212(14) Uani 1 1 d . . . . .
H8a H 0.607821 0.724382 0.703740 0.025 Uiso 1 1 calc R . . . .
H8b H 0.556168 0.690738 0.727263 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4093(7) 0.72409(18) 0.70770(17) 0.0237(15) Uani 1 1 d . . . . .
H9a H 0.410886 0.742310 0.726867 0.028 Uiso 1 1 calc R . . . .
H9b H 0.396691 0.738807 0.686490 0.028 Uiso 1 1 calc R . . . .
C10 C 0.2932(7) 0.69798(19) 0.71245(17) 0.0227(14) Uani 1 1 d . . . . .
H10a H 0.298521 0.685924 0.735194 0.027 Uiso 1 1 calc R . . . .
H10b H 0.214456 0.713498 0.711941 0.027 Uiso 1 1 calc R . . . .
C11 C 0.2364(7) 0.6769(2) 0.65626(18) 0.0233(14) Uani 1 1 d . . . . .
C12 C 0.2221(7) 0.6447(2) 0.63463(18) 0.0233(14) Uani 1 1 d . . . . .
C13 C 0.1636(7) 0.6411(2) 0.60279(18) 0.0285(15) Uani 1 1 d . . . . .
H13 H 0.137074 0.663114 0.590905 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1435(7) 0.6056(2) 0.58812(18) 0.0293(17) Uani 1 1 d . . . . .
C15 C 0.1877(8) 0.5742(2) 0.60610(18) 0.0293(16) Uani 1 1 d . . . . .
H15 H 0.174820 0.549603 0.597075 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2501(7) 0.5786(2) 0.63691(17) 0.0233(14) Uani 1 1 d . . . . .
C17 C 0.2958(8) 0.5492(2) 0.65998(18) 0.0294(17) Uani 1 1 d . . . . .
C18 C 0.4008(8) 0.53750(19) 0.71348(18) 0.0288(16) Uani 1 1 d . . . . .
H18a H 0.336108 0.518397 0.720044 0.035 Uiso 1 1 calc R . . . .
H18b H 0.421909 0.552331 0.734143 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5208(8) 0.5170(2) 0.70157(19) 0.0302(17) Uani 1 1 d . . . . .
H19a H 0.500122 0.502766 0.680531 0.036 Uiso 1 1 calc R . . . .
H19b H 0.545355 0.498323 0.719213 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6361(8) 0.54249(19) 0.69435(19) 0.0307(17) Uani 1 1 d . . . . .
H20a H 0.665089 0.553921 0.716056 0.037 Uiso 1 1 calc R . . . .
H20b H 0.706803 0.526728 0.685445 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6301(9) 0.5259(2) 0.6221(2) 0.035(2) Uani 1 1 d . . . . .
H21a H 0.681783 0.511180 0.638109 0.052 Uiso 1 1 calc GR . . . .
H21b H 0.676654 0.528846 0.600559 0.052 Uiso 1 1 calc GR . . . .
H21c H 0.549174 0.512811 0.617845 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.5422(9) 0.6369(2) 0.52594(19) 0.0324(18) Uani 1 1 d . . . . .
C23 C 0.4208(13) 0.6580(4) 0.5163(3) 0.065(3) Uani 1 1 d . . . . .
H23a H 0.347307 0.645919 0.527336 0.098 Uiso 1 1 calc GR . . . .
H23b H 0.409716 0.657334 0.491528 0.098 Uiso 1 1 calc GR . . . .
H23c H 0.427248 0.684324 0.523956 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.5389(14) 0.5987(3) 0.5087(2) 0.063(3) Uani 1 1 d . . . . .
H24a H 0.615813 0.584381 0.514777 0.094 Uiso 1 1 calc GR . . . .
H24b H 0.535807 0.602143 0.483904 0.094 Uiso 1 1 calc GR . . . .
H24c H 0.463008 0.584756 0.516189 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.6577(12) 0.6595(3) 0.5145(2) 0.062(3) Uani 1 1 d . . . . .
H25a H 0.658964 0.683871 0.526385 0.092 Uiso 1 1 calc GR . . . .
H25b H 0.652885 0.663814 0.489833 0.092 Uiso 1 1 calc GR . . . .
H25c H 0.735793 0.645411 0.519844 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.5402(8) 0.7325(2) 0.63546(19) 0.0288(16) Uani 1 1 d . . . . .
H26a H 0.454046 0.739146 0.627693 0.043 Uiso 1 1 calc GR . . . .
H26b H 0.601350 0.736847 0.616950 0.043 Uiso 1 1 calc GR . . . .
H26c H 0.563080 0.748263 0.655099 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.1873(8) 0.7149(2) 0.6457(2) 0.0318(17) Uani 1 1 d . . . . .
H27a H 0.133252 0.725323 0.663781 0.048 Uiso 1 1 calc GR . . . .
H27b H 0.136984 0.712319 0.624702 0.048 Uiso 1 1 calc GR . . . .
H27c H 0.259425 0.731990 0.641525 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.0664(8) 0.5997(3) 0.5556(2) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.0375(10) 0.6374(3) 0.5375(2) 0.049(2) Uani 1 1 d . . . . .
H29a H -0.014298 0.653464 0.552475 0.074 Uiso 1 1 calc GR . . . .
H29b H -0.009400 0.632451 0.516350 0.074 Uiso 1 1 calc GR . . . .
H29c H 0.117934 0.650333 0.532179 0.074 Uiso 1 1 calc GR . . . .
C30 C -0.0625(9) 0.5815(3) 0.5647(2) 0.052(3) Uani 1 1 d . . . . .
H30a H -0.047682 0.557632 0.576756 0.077 Uiso 1 1 calc GR . . . .
H30b H -0.110758 0.576577 0.543734 0.077 Uiso 1 1 calc GR . . . .
H30c H -0.111250 0.598702 0.579339 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.1382(11) 0.5740(3) 0.5307(2) 0.056(3) Uani 1 1 d . . . . .
H31a H 0.227803 0.581924 0.529426 0.084 Uiso 1 1 calc GR . . . .
H31b H 0.099122 0.575844 0.508076 0.084 Uiso 1 1 calc GR . . . .
H31c H 0.133708 0.547768 0.538729 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.2786(10) 0.5080(2) 0.6515(2) 0.039(2) Uani 1 1 d . . . . .
H32a H 0.346014 0.499976 0.635727 0.058 Uiso 1 1 calc GR . . . .
H32b H 0.194983 0.504218 0.640813 0.058 Uiso 1 1 calc GR . . . .
H32c H 0.283731 0.492960 0.672459 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.8538(8) 0.6663(2) 0.6385(2) 0.0333(17) Uani 1 1 d . . . . .
H33a H 0.824595 0.654371 0.617393 0.050 Uiso 1 1 calc GR . . . .
H33b H 0.946579 0.669839 0.637667 0.050 Uiso 1 1 calc GR . . . .
H33c H 0.812031 0.690994 0.641145 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.9095(9) 0.5942(3) 0.6668(3) 0.046(2) Uani 1 1 d . . . . .
H34a H 0.908491 0.577941 0.687079 0.068 Uiso 1 1 calc GR . . . .
H34b H 0.997605 0.601750 0.661799 0.068 Uiso 1 1 calc GR . . . .
H34c H 0.874374 0.580272 0.647352 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.8986(9) 0.6591(3) 0.7097(2) 0.0395(19) Uani 1 1 d . . . . .
H35a H 0.862590 0.684305 0.713640 0.059 Uiso 1 1 calc GR . . . .
H35b H 0.989152 0.661435 0.703678 0.059 Uiso 1 1 calc GR . . . .
H35c H 0.890015 0.643833 0.730390 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.6251(6) 0.62180(18) 0.72920(17) 0.0212(14) Uani 1 1 d . . . . .
F1 F 0.8409(17) 0.4853(5) 0.5636(4) 0.067(3) Uani 0.41 1 d . U P A -1
F1' F 0.220(4) 0.2530(9) 0.5677(8) 0.075(6) Uani 0.18 1 d D U P B -3
F2 F 0.7004(17) 0.5069(4) 0.5321(4) 0.066(4) Uani 0.41 1 d . U P A -1
F2' F 0.248(4) 0.2736(10) 0.5183(7) 0.073(6) Uani 0.18 1 d D U P B -3
F3 F 0.781(2) 0.4564(6) 0.5182(5) 0.077(4) Uani 0.41 1 d . U P A -1
F3' F 0.200(4) 0.3113(8) 0.5577(9) 0.079(7) Uani 0.18 1 d D U P B -3
F4 F 0.2557(16) 0.4866(4) 0.5650(4) 0.051(3) Uani 0.41 1 d . U P A -1
F4' F 0.666(4) 0.2196(10) 0.5114(8) 0.065(7) Uani 0.18 1 d . U P B -3
F5 F 0.2083(14) 0.4397(4) 0.5976(3) 0.041(3) Uani 0.41 1 d . U P A -1
F5' F 0.757(4) 0.2138(9) 0.5597(8) 0.057(6) Uani 0.18 1 d . U P B -3
F6 F 0.2345(16) 0.4308(5) 0.5445(4) 0.055(3) Uani 0.41 1 d . U P A -1
F6' F 0.817(3) 0.2567(8) 0.5260(7) 0.048(4) Uani 0.18 1 d . U P B -3
F7 F 0.1809(16) 0.4097(5) 0.7177(5) 0.077(4) Uani 0.41 1 d D U P A -1
F7' F 1.054(3) 0.3063(9) 0.7193(9) 0.051(5) Uani 0.18 1 d . U P B -3
F8 F 0.3443(18) 0.4443(3) 0.7184(4) 0.046(3) Uani 0.41 1 d D U P A -1
F8' F 0.861(3) 0.3135(7) 0.7292(7) 0.037(4) Uani 0.18 1 d . U P B -3
F9 F 0.323(2) 0.4024(9) 0.7589(6) 0.059(4) Uani 0.41 1 d D U P A -1
F9' F 0.977(3) 0.3610(8) 0.7283(8) 0.049(5) Uani 0.18 1 d . U P B -3
F10 F 0.326(3) 0.2526(8) 0.6776(8) 0.042(5) Uani 0.41 1 d . U P A -1
F10' F 1.092(4) 0.3604(10) 0.5676(10) 0.075(8) Uani 0.18 1 d D U P B -3
F11 F 0.308(5) 0.2656(10) 0.7283(10) 0.035(5) Uani 0.41 1 d . U P A -1
F11' F 1.103(4) 0.3025(10) 0.5775(10) 0.061(6) Uani 0.18 1 d D U P B -3
F12 F 0.490(2) 0.2507(8) 0.7115(8) 0.036(4) Uani 0.41 1 d . U P A -1
F12' F 1.209(3) 0.3388(12) 0.6050(11) 0.076(8) Uani 0.18 1 d D U P B -3
F13 F 1.1012(15) 0.3451(3) 0.7254(4) 0.056(3) Uani 0.41 1 d D U P A -1
F13' F 0.356(4) 0.4048(11) 0.7473(8) 0.055(4) Uani 0.18 1 d D U P B -3
F14 F 0.9782(19) 0.3030(4) 0.7082(5) 0.074(4) Uani 0.41 1 d D U P A -1
F14' F 0.424(3) 0.4384(7) 0.7150(9) 0.045(4) Uani 0.18 1 d D U P B -3
F15 F 1.1075(19) 0.3267(4) 0.6728(4) 0.080(4) Uani 0.41 1 d D U P A -1
F15' F 0.243(3) 0.4180(8) 0.7044(7) 0.046(4) Uani 0.18 1 d D U P B -3
F16 F 0.8484(16) 0.4829(4) 0.7167(4) 0.053(3) Uani 0.41 1 d . U P A -1
F16' F 0.501(4) 0.2528(19) 0.7020(10) 0.038(6) Uani 0.18 1 d D U P B -3
F17 F 0.9004(15) 0.4941(3) 0.6656(4) 0.040(3) Uani 0.41 1 d . U P A -1
F17' F 0.314(4) 0.2595(15) 0.6836(9) 0.038(5) Uani 0.18 1 d D U P B -3
F18 F 1.0375(16) 0.4760(4) 0.6998(5) 0.069(4) Uani 0.41 1 d . U P A -1
F18' F 0.357(4) 0.2717(17) 0.7350(8) 0.036(5) Uani 0.18 1 d D U P B -3
F19 F 0.4542(19) 0.2299(5) 0.5821(5) 0.084(4) Uani 0.41 1 d . U P A -1
F19' F 0.897(3) 0.4726(10) 0.5798(8) 0.070(5) Uani 0.18 1 d D U P B -3
F20 F 0.499(2) 0.2415(5) 0.5304(5) 0.082(4) Uani 0.41 1 d . U P A -1
F20' F 0.786(3) 0.5008(8) 0.5435(9) 0.066(5) Uani 0.18 1 d D U P B -3
F21 F 0.371(2) 0.2746(5) 0.5571(5) 0.069(4) Uani 0.41 1 d . U P A -1
F21' F 0.880(5) 0.4501(11) 0.5303(9) 0.082(5) Uani 0.18 1 d D U P B -3
F22 F 1.0249(17) 0.3037(5) 0.5787(4) 0.058(3) Uani 0.41 1 d D U P A -1
F22' F 0.254(3) 0.4455(10) 0.5877(10) 0.043(4) Uani 0.18 1 d D U P B -3
F23 F 0.9536(17) 0.3119(4) 0.5282(3) 0.065(4) Uani 0.41 1 d D U P A -1
F23' F 0.290(4) 0.4410(10) 0.5367(8) 0.048(5) Uani 0.18 1 d D U P B -3
F24 F 0.9590(17) 0.2570(4) 0.5497(4) 0.061(3) Uani 0.41 1 d D U P A -1
F24' F 0.321(4) 0.4912(8) 0.5651(9) 0.045(4) Uani 0.18 1 d D U P B -3
C41 C 0.4183(11) 0.4425(4) 0.5774(4) 0.034(2) Uani 0.41 1 d . U P A -1
C42 C 0.4537(12) 0.4149(4) 0.6008(4) 0.035(3) Uani 0.41 1 d G U P A -1
H42 H 0.390209 0.401725 0.613346 0.042 Uiso 0.41 1 calc R . P A -1
C37 C 0.5822(13) 0.4066(4) 0.6058(3) 0.037(2) Uani 0.41 1 d G U P A -1
C38 C 0.6752(11) 0.4259(4) 0.5874(4) 0.040(3) Uani 0.41 1 d G U P A -1
H38 H 0.762934 0.420183 0.590788 0.048 Uiso 0.41 1 calc R . P A -1
C39 C 0.6397(13) 0.4535(4) 0.5640(4) 0.040(3) Uani 0.41 1 d G U P A -1
C40 C 0.5112(15) 0.4618(4) 0.5590(3) 0.036(3) Uani 0.41 1 d G U P A -1
H40 H 0.486998 0.480668 0.542987 0.043 Uiso 0.41 1 calc R . P A -1
C42' C 0.665(3) 0.2900(10) 0.5748(9) 0.044(3) Uani 0.18 1 d . U P B -3
H42' H 0.753180 0.291095 0.580091 0.052 Uiso 0.18 1 calc R . P B -3
C37' C 0.581(4) 0.3159(9) 0.5892(9) 0.040(3) Uani 0.18 1 d DG U P B -3
C38' C 0.451(3) 0.3143(10) 0.5814(11) 0.043(3) Uani 0.18 1 d G U P B -3
H38' H 0.393904 0.332043 0.591236 0.052 Uiso 0.18 1 calc R . P B -3
C39' C 0.406(3) 0.2868(12) 0.5592(12) 0.052(3) Uani 0.18 1 d G U P B -3
C40' C 0.490(4) 0.2608(10) 0.5448(10) 0.054(3) Uani 0.18 1 d G U P B -3
H40' H 0.458664 0.241978 0.529665 0.065 Uiso 0.18 1 calc R . P B -3
C41' C 0.619(4) 0.2624(9) 0.5526(9) 0.048(3) Uani 0.18 1 d G U P B -3
C43 C 0.746(3) 0.4750(7) 0.5450(6) 0.052(3) Uani 0.41 1 d . U P A -1
C43' C 0.273(3) 0.2815(9) 0.5509(8) 0.065(4) Uani 0.18 1 d D U P B -3
C44 C 0.282(3) 0.4515(7) 0.5700(7) 0.036(2) Uani 0.41 1 d . U P A -1
C44' C 0.718(6) 0.2394(15) 0.5365(14) 0.052(3) Uani 0.18 1 d . U P B -3
C46' C 0.798(2) 0.3371(9) 0.6654(7) 0.038(3) Uani 0.18 1 d . U P B -3
H46' H 0.730779 0.336831 0.681632 0.046 Uiso 0.18 1 calc R . P B -3
C47' C 0.924(3) 0.3322(9) 0.6761(6) 0.041(3) Uani 0.18 1 d G U P B -3
C48' C 1.022(2) 0.3326(10) 0.6524(8) 0.042(4) Uani 0.18 1 d G U P B -3
H48' H 1.108297 0.329180 0.659676 0.051 Uiso 0.18 1 calc R . P B -3
C49' C 0.996(2) 0.3379(10) 0.6180(7) 0.047(4) Uani 0.18 1 d G U P B -3
C50' C 0.870(3) 0.3428(9) 0.6073(6) 0.040(4) Uani 0.18 1 d G U P B -3
H50' H 0.851767 0.346433 0.583828 0.048 Uiso 0.18 1 calc R . P B -3
C45' C 0.771(2) 0.3424(9) 0.6310(7) 0.037(3) Uani 0.18 1 d DG U P B -3
C49 C 0.413(2) 0.3138(4) 0.6961(6) 0.030(2) Uani 0.41 1 d . U P A -1
C50 C 0.497(2) 0.3229(5) 0.6699(5) 0.032(3) Uani 0.41 1 d G U P A -1
H50 H 0.541410 0.303402 0.658107 0.038 Uiso 0.41 1 calc R . P A -1
C45 C 0.5166(19) 0.3605(5) 0.6609(5) 0.035(3) Uani 0.41 1 d G U P A -1
C46 C 0.452(2) 0.3890(4) 0.6782(6) 0.034(3) Uani 0.41 1 d G U P A -1
H46 H 0.465115 0.414733 0.672028 0.041 Uiso 0.41 1 calc R . P A -1
C47 C 0.3679(18) 0.3800(5) 0.7044(6) 0.038(2) Uani 0.41 1 d G U P A -1
C48 C 0.3486(19) 0.3424(6) 0.7133(6) 0.035(3) Uani 0.41 1 d G U P A -1
H48 H 0.291152 0.336146 0.731250 0.042 Uiso 0.41 1 calc R . P A -1
C51 C 0.3037(18) 0.4094(5) 0.7256(6) 0.050(3) Uani 0.41 1 d D U P A -1
C51' C 0.950(5) 0.3302(15) 0.7118(14) 0.042(3) Uani 0.18 1 d . U P B -3
C52 C 0.388(4) 0.2693(7) 0.7023(9) 0.034(3) Uani 0.41 1 d . U P A -1
C52' C 1.091(4) 0.3357(9) 0.5932(9) 0.057(5) Uani 0.18 1 d D U P B -3
C53 C 0.7584(11) 0.3831(3) 0.6546(3) 0.037(3) Uani 0.41 1 d D U P A -1
C54 C 0.8374(13) 0.3550(3) 0.6677(4) 0.039(3) Uani 0.41 1 d G U P A -1
H54 H 0.819949 0.329156 0.663035 0.046 Uiso 0.41 1 calc R . P A -1
C55 C 0.9419(12) 0.3648(3) 0.6878(4) 0.042(3) Uani 0.41 1 d G U P A -1
C56 C 0.9674(12) 0.4026(4) 0.6947(4) 0.042(3) Uani 0.41 1 d G U P A -1
H56 H 1.038813 0.409277 0.708341 0.050 Uiso 0.41 1 calc R . P A -1
C57 C 0.8884(14) 0.4306(3) 0.6815(4) 0.044(3) Uani 0.41 1 d G U P A -1
C58 C 0.7839(12) 0.4209(3) 0.6615(4) 0.039(3) Uani 0.41 1 d G U P A -1
H58 H 0.729878 0.440046 0.652536 0.046 Uiso 0.41 1 calc R . P A -1
C53' C 0.522(4) 0.3488(9) 0.6518(8) 0.034(3) Uani 0.18 1 d D U P B -3
C54' C 0.479(4) 0.3801(7) 0.6699(9) 0.034(3) Uani 0.18 1 d G U P B -3
H54' H 0.499043 0.404881 0.662216 0.041 Uiso 0.18 1 calc R . P B -3
C55' C 0.406(4) 0.3751(9) 0.6992(10) 0.037(2) Uani 0.18 1 d G U P B -3
C56' C 0.377(5) 0.3388(11) 0.7105(11) 0.035(3) Uani 0.18 1 d G U P B -3
H56' H 0.327626 0.335418 0.730536 0.042 Uiso 0.18 1 calc R . P B -3
C57' C 0.420(5) 0.3076(8) 0.6924(11) 0.033(3) Uani 0.18 1 d G U P B -3
C58' C 0.493(4) 0.3125(8) 0.6630(10) 0.033(3) Uani 0.18 1 d G U P B -3
H58' H 0.522501 0.291172 0.650621 0.040 Uiso 0.18 1 calc R . P B -3
C59 C 1.0296(18) 0.3350(5) 0.6980(4) 0.048(3) Uani 0.41 1 d D U P A -1
C59' C 0.359(3) 0.4061(9) 0.7135(8) 0.045(3) Uani 0.18 1 d D U P B -3
C60 C 0.918(3) 0.4703(7) 0.6929(8) 0.048(3) Uani 0.41 1 d . U P A -1
C60' C 0.401(4) 0.2759(12) 0.7035(10) 0.034(3) Uani 0.18 1 d D U P B -3
C64 C 0.7030(15) 0.2763(3) 0.5597(3) 0.046(3) Uani 0.41 1 d . U P A -1
H64 H 0.718200 0.255931 0.544410 0.055 Uiso 0.41 1 calc R . P A -1
C65 C 0.8041(12) 0.2986(4) 0.5708(4) 0.044(3) Uani 0.41 1 d G U P A -1
C66 C 0.7819(12) 0.3284(3) 0.5932(3) 0.039(3) Uani 0.41 1 d G U P A -1
H66 H 0.850967 0.343613 0.600785 0.046 Uiso 0.41 1 calc R . P A -1
C61 C 0.6585(14) 0.3358(3) 0.6045(3) 0.038(2) Uani 0.41 1 d G U P A -1
C62 C 0.5574(11) 0.3135(4) 0.5933(4) 0.039(2) Uani 0.41 1 d G U P A -1
H62 H 0.473050 0.318613 0.601050 0.047 Uiso 0.41 1 calc R . P A -1
C63 C 0.5796(13) 0.2837(4) 0.5710(4) 0.045(2) Uani 0.41 1 d G U P A -1
C64' C 0.572(4) 0.4592(8) 0.5617(9) 0.037(3) Uani 0.18 1 d . U P B -3
H64' H 0.560028 0.481629 0.548672 0.045 Uiso 0.18 1 calc R . P B -3
C65' C 0.468(3) 0.4397(10) 0.5745(11) 0.035(3) Uani 0.18 1 d G U P B -3
C66' C 0.486(3) 0.4069(9) 0.5935(10) 0.035(3) Uani 0.18 1 d G U P B -3
H66' H 0.414386 0.393550 0.602209 0.042 Uiso 0.18 1 calc R . P B -3
C61' C 0.609(3) 0.3937(8) 0.5996(8) 0.037(3) Uani 0.18 1 d DG U P B -3
C62' C 0.714(3) 0.4133(10) 0.5868(9) 0.042(3) Uani 0.18 1 d G U P B -3
H62' H 0.797655 0.404269 0.591051 0.050 Uiso 0.18 1 calc R . P B -3
C63' C 0.695(3) 0.4460(9) 0.5678(10) 0.044(3) Uani 0.18 1 d G U P B -3
C67 C 0.475(3) 0.2566(7) 0.5607(7) 0.053(3) Uani 0.41 1 d . U P A -1
C67' C 0.814(3) 0.4666(8) 0.5549(8) 0.060(3) Uani 0.18 1 d D U P B -3
C68 C 0.933(2) 0.2932(4) 0.5568(4) 0.049(3) Uani 0.41 1 d D U P A -1
C68' C 0.345(4) 0.4541(8) 0.5651(8) 0.036(3) Uani 0.18 1 d D U P B -3
B1 B 0.629(2) 0.3714(6) 0.6311(6) 0.036(2) Uani 0.41 1 d D U P A -1
B1' B 0.621(3) 0.3499(8) 0.6176(8) 0.038(2) Uani 0.18 1 d D U P B -3
F1* F 0.4438(12) 0.4373(4) 0.7412(4) 0.060(3) Uani 0.41 1 d D U P C -2
F2* F 0.289(2) 0.4025(8) 0.7576(6) 0.066(5) Uani 0.41 1 d D U P C -2
F3* F 0.2674(16) 0.4375(5) 0.7158(4) 0.062(3) Uani 0.41 1 d D U P C -2
F4* F 0.318(5) 0.2724(11) 0.7316(10) 0.037(5) Uani 0.41 1 d . U P C -2
F5* F 0.520(2) 0.2611(6) 0.7123(9) 0.042(4) Uani 0.41 1 d . U P C -2
F6* F 0.363(2) 0.2575(8) 0.6764(8) 0.041(4) Uani 0.41 1 d . U P C -2
F7* F 0.835(2) 0.2388(4) 0.5622(5) 0.086(4) Uani 0.41 1 d D U P C -2
F8* F 0.9158(17) 0.2893(5) 0.5807(4) 0.074(4) Uani 0.41 1 d D U P C -2
F9* F 0.857(2) 0.2838(7) 0.5279(4) 0.088(4) Uani 0.41 1 d D U P C -2
F10* F 0.265(2) 0.2830(6) 0.5383(5) 0.081(4) Uani 0.41 1 d . U P C -2
F11* F 0.293(2) 0.2512(6) 0.5831(5) 0.093(4) Uani 0.41 1 d . U P C -2
F12* F 0.375(2) 0.2342(6) 0.5350(6) 0.102(5) Uani 0.41 1 d . U P C -2
F13* F 0.9952(15) 0.4681(4) 0.5534(4) 0.077(4) Uani 0.41 1 d D U P C -2
F14* F 0.971(2) 0.4104(5) 0.5430(6) 0.115(6) Uani 0.41 1 d D U P C -2
F15* F 0.8287(16) 0.4482(6) 0.5278(5) 0.081(5) Uani 0.41 1 d D U P C -2
F16* F 0.954(2) 0.4271(5) 0.6963(5) 0.085(4) Uani 0.41 1 d . U P C -2
F17* F 0.8034(16) 0.4626(5) 0.7031(4) 0.064(4) Uani 0.41 1 d . U P C -2
F18* F 0.959(2) 0.4839(6) 0.6762(6) 0.079(4) Uani 0.41 1 d . U P C -2
F19* F 0.0100(15) 0.4046(6) 0.5629(5) 0.070(4) Uani 0.41 1 d . U P C -2
F20* F 0.0092(15) 0.4421(4) 0.6052(5) 0.069(4) Uani 0.41 1 d . U P C -2
F21* F 0.0491(14) 0.3825(4) 0.6125(4) 0.061(4) Uani 0.41 1 d . U P C -2
F22* F 0.5286(14) 0.4905(4) 0.5293(3) 0.050(3) Uani 0.41 1 d . U P C -2
F23* F 0.3913(14) 0.5244(3) 0.5562(3) 0.044(3) Uani 0.41 1 d . U P C -2
F24* F 0.3322(14) 0.4947(4) 0.5114(3) 0.048(3) Uani 0.41 1 d . U P C -2
C41* C 0.426(2) 0.3183(4) 0.6953(5) 0.030(2) Uani 0.41 1 d . U P C -2
C42* C 0.478(2) 0.3281(5) 0.6639(5) 0.032(3) Uani 0.41 1 d G U P C -2
H42* H 0.506339 0.308912 0.648647 0.038 Uiso 0.41 1 calc R . P C -2
C37* C 0.489(2) 0.3660(5) 0.6547(4) 0.034(2) Uani 0.41 1 d G U P C -2
C38* C 0.448(2) 0.3940(4) 0.6770(5) 0.037(3) Uani 0.41 1 d G U P C -2
H38* H 0.455480 0.419900 0.670695 0.044 Uiso 0.41 1 calc R . P C -2
C39* C 0.396(2) 0.3843(5) 0.7084(5) 0.037(2) Uani 0.41 1 d G U P C -2
C40* C 0.385(2) 0.3464(6) 0.7175(4) 0.036(3) Uani 0.41 1 d G U P C -2
H40* H 0.349902 0.339754 0.739017 0.043 Uiso 0.41 1 calc R . P C -2
C43* C 0.3532(16) 0.4149(5) 0.7303(5) 0.046(3) Uani 0.41 1 d D U P C -2
C44* C 0.402(4) 0.2778(8) 0.7050(9) 0.034(3) Uani 0.41 1 d . U P C -2
C48* C 0.5885(16) 0.2703(3) 0.5572(4) 0.047(3) Uani 0.41 1 d . U P C -2
H48* H 0.599041 0.247038 0.545427 0.056 Uiso 0.41 1 calc R . P C -2
C47* C 0.6950(13) 0.2904(4) 0.5681(4) 0.046(2) Uani 0.41 1 d G U P C -2
C46* C 0.6796(12) 0.3245(4) 0.5853(4) 0.041(2) Uani 0.41 1 d G U P C -2
H46* H 0.752432 0.338247 0.592809 0.049 Uiso 0.41 1 calc R . P C -2
C45* C 0.5577(15) 0.3385(3) 0.5916(4) 0.038(2) Uani 0.41 1 d G U P C -2
C50* C 0.4512(12) 0.3183(4) 0.5807(5) 0.042(3) Uani 0.41 1 d G U P C -2
H50* H 0.367898 0.327889 0.584970 0.050 Uiso 0.41 1 calc R . P C -2
C49* C 0.4666(14) 0.2843(4) 0.5635(4) 0.048(2) Uani 0.41 1 d G U P C -2
C51* C 0.825(2) 0.2763(5) 0.5598(4) 0.057(3) Uani 0.41 1 d D U P C -2
C52* C 0.347(4) 0.2612(10) 0.5525(10) 0.065(3) Uani 0.41 1 d . U P C -2
C53* C 0.6782(12) 0.4025(4) 0.6173(3) 0.038(2) Uani 0.41 1 d . U P C -2
C58* C 0.7274(13) 0.4169(4) 0.6475(3) 0.039(3) Uani 0.41 1 d G U P C -2
H58* H 0.686635 0.411381 0.668569 0.046 Uiso 0.41 1 calc R . P C -2
C57* C 0.8362(13) 0.4394(4) 0.6469(3) 0.044(3) Uani 0.41 1 d G U P C -2
C56* C 0.8958(12) 0.4475(4) 0.6161(4) 0.049(4) Uani 0.41 1 d G U P C -2
H56* H 0.970188 0.462926 0.615697 0.059 Uiso 0.41 1 calc R . P C -2
C55* C 0.8466(14) 0.4331(5) 0.5859(3) 0.053(3) Uani 0.41 1 d G U P C -2
C54* C 0.7378(14) 0.4106(4) 0.5864(3) 0.042(3) Uani 0.41 1 d G U P C -2
H54* H 0.704195 0.400679 0.565767 0.050 Uiso 0.41 1 calc R . P C -2
C59* C 0.9089(18) 0.4413(5) 0.5532(5) 0.069(4) Uani 0.41 1 d D U P C -2
C60* C 0.893(3) 0.4544(8) 0.6814(8) 0.053(3) Uani 0.41 1 d . U P C -2
C61* C 0.4289(11) 0.4073(4) 0.5973(4) 0.034(2) Uani 0.41 1 d . U P C -2
C66* C 0.4625(10) 0.4371(4) 0.5761(4) 0.034(2) Uani 0.41 1 d G U P C -2
H66* H 0.549944 0.443172 0.572593 0.041 Uiso 0.41 1 calc R . P C -2
C65* C 0.3680(13) 0.4582(4) 0.5599(4) 0.035(2) Uani 0.41 1 d G U P C -2
C64* C 0.2400(12) 0.4494(4) 0.5650(4) 0.035(3) Uani 0.41 1 d G U P C -2
H64* H 0.175422 0.463748 0.553991 0.041 Uiso 0.41 1 calc R . P C -2
C63* C 0.2065(10) 0.4195(4) 0.5863(4) 0.032(3) Uani 0.41 1 d G U P C -2
C62* C 0.3009(12) 0.3985(3) 0.6024(3) 0.034(3) Uani 0.41 1 d G U P C -2
H62* H 0.278002 0.378066 0.616969 0.040 Uiso 0.41 1 calc R . P C -2
C67* C 0.071(2) 0.4127(7) 0.5922(6) 0.046(3) Uani 0.41 1 d . U P C -2
C68* C 0.405(2) 0.4912(5) 0.5395(5) 0.036(3) Uani 0.41 1 d . U P C -2
B1* B 0.541(2) 0.3778(6) 0.6162(6) 0.036(2) Uani 0.41 1 d . U P C -2


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 Co2 2.8635(14) . ?
Co1 P1 2.231(2) . ?
Co1 N1 1.928(6) . ?
Co1 N2 1.822(6) . ?
Co1 N3 1.947(5) . ?
Co1 C36 1.916(7) . ?
Co2 N4 1.913(6) . ?
Co2 N5 1.807(6) . ?
Co2 N6 1.924(6) . ?
Co2 N7 1.933(6) 3_656 ?
P1 C33 1.825(8) . ?
P1 C34 1.825(9) . ?
P1 C35 1.825(8) . ?
N1 C1 1.330(9) . ?
N1 C20 1.457(9) . ?
N2 C2 1.344(9) . ?
N2 C6 1.377(8) . ?
N3 C7 1.328(9) . ?
N3 C8 1.456(9) . ?
N4 C10 1.454(9) . ?
N4 C11 1.322(9) . ?
N5 C12 1.384(9) . ?
N5 C16 1.342(9) . ?
N6 C17 1.306(9) . ?
N6 C18 1.476(9) . ?
N7 C36 1.145(8) . ?
C1 C2 1.424(10) . ?
C1 C21 1.502(10) . ?
C2 C3 1.391(10) . ?
C3 C4 1.397(10) . ?
C4 C5 1.396(11) . ?
C4 C22 1.529(10) . ?
C5 C6 1.384(10) . ?
C6 C7 1.433(10) . ?
C7 C26 1.494(9) . ?
C8 C9 1.540(10) . ?
C9 C10 1.538(10) . ?
C11 C12 1.428(10) . ?
C11 C27 1.497(10) . ?
C12 C13 1.396(10) . ?
C13 C14 1.394(11) . ?
C14 C15 1.394(11) . ?
C14 C28 1.523(11) . ?
C15 C16 1.382(10) . ?
C16 C17 1.458(10) . ?
C17 C32 1.504(11) . ?
C18 C19 1.524(12) . ?
C19 C20 1.533(11) . ?
C22 C23 1.521(14) . ?
C22 C24 1.511(13) . ?
C22 C25 1.517(14) . ?
C28 C29 1.541(13) . ?
C28 C30 1.536(13) . ?
C28 C31 1.531(12) . ?
F1 C43 1.28(3) . ?
F1' C43' 1.322(15) . ?
F2 C43 1.33(3) . ?
F2' C43' 1.334(15) . ?
F3 C43 1.29(3) . ?
F3' C43' 1.328(15) . ?
F4 C44 1.29(3) . ?
F4' C44' 1.32(7) . ?
F5 C44 1.40(3) . ?
F5' C44' 1.34(6) . ?
F6 C44 1.34(3) . ?
F6' C44' 1.27(7) . ?
F7 C51 1.322(14) . ?
F7' C51' 1.40(6) . ?
F8 C51 1.335(13) . ?
F8' C51' 1.30(6) . ?
F9 C51 1.344(14) . ?
F9' C51' 1.30(6) . ?
F10 C52 1.30(4) . ?
F10' C52' 1.329(15) . ?
F11 C52 1.33(5) . ?
F11' C52' 1.331(15) . ?
F12 C52 1.31(4) . ?
F12' C52' 1.322(15) . ?
F13 C59 1.357(13) . ?
F13' C59' 1.326(15) . ?
F14 C59 1.315(13) . ?
F14' C59' 1.335(15) . ?
F15 C59 1.316(14) . ?
F15' C59' 1.332(15) . ?
F16 C60 1.27(3) . ?
F16' C60' 1.330(15) . ?
F17 C60 1.38(3) . ?
F17' C60' 1.330(15) . ?
F18 C60 1.29(3) . ?
F18' C60' 1.330(15) . ?
F19 C67 1.28(3) . ?
F19' C67' 1.328(15) . ?
F20 C67 1.33(3) . ?
F20' C67' 1.321(15) . ?
F21 C67 1.27(3) . ?
F21' C67' 1.324(15) . ?
F22 C68 1.341(14) . ?
F22' C68' 1.334(15) . ?
F23 C68 1.321(13) . ?
F23' C68' 1.335(15) . ?
F24 C68 1.339(13) . ?
F24' C68' 1.335(15) . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C41 C44 1.49(3) . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 B1 1.66(2) . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C43 1.54(3) . ?
C42' C37' 1.3900 . ?
C42' C41' 1.3900 . ?
C37' C38' 1.3900 . ?
C37' B1' 1.69(3) . ?
C38' C39' 1.3900 . ?
C39' C40' 1.3900 . ?
C39' C43' 1.44(4) . ?
C40' C41' 1.3900 . ?
C41' C44' 1.46(6) . ?
C46' C47' 1.3900 . ?
C46' C45' 1.3900 . ?
C47' C48' 1.3900 . ?
C47' C51' 1.43(6) . ?
C48' C49' 1.3900 . ?
C49' C50' 1.3900 . ?
C49' C52' 1.39(5) . ?
C50' C45' 1.3900 . ?
C45' B1' 1.68(3) . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C49 C52 1.61(3) . ?
C50 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 B1 1.70(3) . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 C51 1.49(3) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 B1 1.69(2) . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C59 1.45(2) . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 C60 1.50(3) . ?
C53' C54' 1.3900 . ?
C53' C58' 1.3900 . ?
C53' B1' 1.69(3) . ?
C54' C55' 1.3900 . ?
C55' C56' 1.3900 . ?
C55' C59' 1.33(4) . ?
C56' C57' 1.3900 . ?
C57' C58' 1.3900 . ?
C57' C60' 1.22(5) . ?
C64 C65 1.3900 . ?
C64 C63 1.3900 . ?
C65 C66 1.3900 . ?
C65 C68 1.47(2) . ?
C66 C61 1.3900 . ?
C61 C62 1.3900 . ?
C61 B1 1.66(2) . ?
C62 C63 1.3900 . ?
C63 C67 1.51(3) . ?
C64' C65' 1.3900 . ?
C64' C63' 1.3900 . ?
C65' C66' 1.3900 . ?
C65' C68' 1.43(5) . ?
C66' C61' 1.3900 . ?
C61' C62' 1.3900 . ?
C61' B1' 1.71(3) . ?
C62' C63' 1.3900 . ?
C63' C67' 1.52(4) . ?
F1* C43* 1.308(13) . ?
F2* C43* 1.338(14) . ?
F3* C43* 1.330(13) . ?
F4* C44* 1.38(5) . ?
F5* C44* 1.40(4) . ?
F6* C44* 1.39(4) . ?
F7* C51* 1.332(14) . ?
F8* C51* 1.339(14) . ?
F9* C51* 1.320(14) . ?
F10* C52* 1.29(4) . ?
F11* C52* 1.37(4) . ?
F12* C52* 1.21(4) . ?
F13* C59* 1.310(14) . ?
F14* C59* 1.334(14) . ?
F15* C59* 1.325(14) . ?
F16* C60* 1.30(3) . ?
F17* C60* 1.30(3) . ?
F18* C60* 1.27(3) . ?
F19* C67* 1.34(3) . ?
F20* C67* 1.32(3) . ?
F21* C67* 1.35(2) . ?
F22* C68* 1.35(3) . ?
F23* C68* 1.35(2) . ?
F24* C68* 1.35(2) . ?
C41* C42* 1.3900 . ?
C41* C40* 1.3900 . ?
C41* C44* 1.51(3) . ?
C42* C37* 1.3900 . ?
C37* C38* 1.3900 . ?
C37* B1* 1.66(3) . ?
C38* C39* 1.3900 . ?
C39* C40* 1.3900 . ?
C39* C43* 1.45(2) . ?
C48* C47* 1.3900 . ?
C48* C49* 1.3900 . ?
C47* C46* 1.3900 . ?
C47* C51* 1.48(3) . ?
C46* C45* 1.3900 . ?
C45* C50* 1.3900 . ?
C45* B1* 1.70(3) . ?
C50* C49* 1.3900 . ?
C49* C52* 1.55(4) . ?
C53* C58* 1.3900 . ?
C53* C54* 1.3900 . ?
C53* B1* 1.68(3) . ?
C58* C57* 1.3900 . ?
C57* C56* 1.3900 . ?
C57* C60* 1.57(3) . ?
C56* C55* 1.3900 . ?
C55* C54* 1.3900 . ?
C55* C59* 1.46(2) . ?
C61* C66* 1.3900 . ?
C61* C62* 1.3900 . ?
C61* B1* 1.74(3) . ?
C66* C65* 1.3900 . ?
C65* C64* 1.3900 . ?
C65* C68* 1.47(2) . ?
C64* C63* 1.3900 . ?
C63* C62* 1.3900 . ?
C63* C67* 1.46(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 Co2 175.05(7) . . ?
N1 Co1 Co2 88.0(2) . . ?
N1 Co1 P1 96.1(2) . . ?
N1 Co1 N3 158.1(3) . . ?
N2 Co1 Co2 87.79(19) . . ?
N2 Co1 P1 95.6(2) . . ?
N2 Co1 N1 80.1(2) . . ?
N2 Co1 N3 80.6(2) . . ?
N2 Co1 C36 174.0(3) . . ?
N3 Co1 Co2 80.97(18) . . ?
N3 Co1 P1 96.01(19) . . ?
C36 Co1 Co2 86.5(2) . . ?
C36 Co1 P1 90.2(2) . . ?
C36 Co1 N1 98.1(3) . . ?
C36 Co1 N3 100.0(3) . . ?
N4 Co2 Co1 99.12(18) . . ?
N4 Co2 N6 160.2(3) . . ?
N4 Co2 N7 96.9(2) . 3_656 ?
N5 Co2 Co1 104.23(19) . . ?
N5 Co2 N4 81.2(3) . . ?
N5 Co2 N6 80.4(3) . . ?
N5 Co2 N7 162.4(3) . 3_656 ?
N6 Co2 Co1 92.6(2) . . ?
N6 Co2 N7 98.3(2) . 3_656 ?
N7 Co2 Co1 93.35(18) 3_656 . ?
C33 P1 Co1 114.1(3) . . ?
C33 P1 C35 102.1(4) . . ?
C34 P1 Co1 115.3(3) . . ?
C34 P1 C33 102.3(4) . . ?
C34 P1 C35 102.5(5) . . ?
C35 P1 Co1 118.4(3) . . ?
C1 N1 Co1 115.4(5) . . ?
C1 N1 C20 119.0(6) . . ?
C20 N1 Co1 125.2(5) . . ?
C2 N2 Co1 120.1(5) . . ?
C2 N2 C6 120.4(6) . . ?
C6 N2 Co1 118.8(5) . . ?
C7 N3 Co1 115.0(5) . . ?
C7 N3 C8 119.3(6) . . ?
C8 N3 Co1 125.1(4) . . ?
C10 N4 Co2 124.4(4) . . ?
C11 N4 Co2 116.0(5) . . ?
C11 N4 C10 119.6(6) . . ?
C12 N5 Co2 119.3(5) . . ?
C16 N5 Co2 120.7(5) . . ?
C16 N5 C12 119.9(6) . . ?
C17 N6 Co2 116.6(5) . . ?
C17 N6 C18 119.5(6) . . ?
C18 N6 Co2 123.9(5) . . ?
C36 N7 Co2 175.8(6) . 3_656 ?
N1 C1 C2 113.0(6) . . ?
N1 C1 C21 124.8(6) . . ?
C2 C1 C21 122.1(6) . . ?
N2 C2 C1 110.5(6) . . ?
N2 C2 C3 121.0(6) . . ?
C3 C2 C1 128.4(6) . . ?
C2 C3 C4 120.1(6) . . ?
C3 C4 C22 122.5(7) . . ?
C5 C4 C3 117.7(6) . . ?
C5 C4 C22 119.8(6) . . ?
C6 C5 C4 121.0(6) . . ?
N2 C6 C5 119.7(6) . . ?
N2 C6 C7 110.8(6) . . ?
C5 C6 C7 129.4(6) . . ?
N3 C7 C6 112.8(6) . . ?
N3 C7 C26 126.0(7) . . ?
C6 C7 C26 121.0(6) . . ?
N3 C8 C9 113.2(6) . . ?
C10 C9 C8 116.5(5) . . ?
N4 C10 C9 113.7(6) . . ?
N4 C11 C12 113.3(6) . . ?
N4 C11 C27 125.4(7) . . ?
C12 C11 C27 120.9(6) . . ?
N5 C12 C11 109.8(6) . . ?
N5 C12 C13 119.3(7) . . ?
C13 C12 C11 130.6(7) . . ?
C14 C13 C12 121.2(7) . . ?
C13 C14 C28 123.3(7) . . ?
C15 C14 C13 117.1(7) . . ?
C15 C14 C28 119.3(7) . . ?
C16 C15 C14 120.8(7) . . ?
N5 C16 C15 121.6(7) . . ?
N5 C16 C17 110.0(6) . . ?
C15 C16 C17 128.2(7) . . ?
N6 C17 C16 112.2(6) . . ?
N6 C17 C32 126.8(7) . . ?
C16 C17 C32 120.9(7) . . ?
N6 C18 C19 114.8(6) . . ?
C18 C19 C20 115.2(6) . . ?
N1 C20 C19 113.7(7) . . ?
C23 C22 C4 108.9(7) . . ?
C24 C22 C4 111.4(7) . . ?
C24 C22 C23 108.0(9) . . ?
C24 C22 C25 110.9(9) . . ?
C25 C22 C4 108.1(7) . . ?
C25 C22 C23 109.5(8) . . ?
C14 C28 C29 111.7(7) . . ?
C14 C28 C30 109.2(7) . . ?
C14 C28 C31 110.8(7) . . ?
C30 C28 C29 107.3(8) . . ?
C31 C28 C29 108.4(8) . . ?
C31 C28 C30 109.3(8) . . ?
N7 C36 Co1 176.4(6) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C44 122.3(14) . . ?
C40 C41 C44 117.6(14) . . ?
C41 C42 C37 120.0 . . ?
C42 C37 B1 121.7(11) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 118.1(11) . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C43 118.2(14) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C43 121.8(14) . . ?
C39 C40 C41 120.0 . . ?
C37' C42' C41' 120.0 . . ?
C42' C37' C38' 120.0 . . ?
C42' C37' B1' 125(2) . . ?
C38' C37' B1' 115(2) . . ?
C37' C38' C39' 120.0 . . ?
C38' C39' C43' 124(3) . . ?
C40' C39' C38' 120.0 . . ?
C40' C39' C43' 116(3) . . ?
C39' C40' C41' 120.0 . . ?
C42' C41' C44' 115(4) . . ?
C40' C41' C42' 120.0 . . ?
C40' C41' C44' 125(4) . . ?
F1 C43 F2 105(2) . . ?
F1 C43 F3 113(3) . . ?
F1 C43 C39 115.0(19) . . ?
F2 C43 C39 110(2) . . ?
F3 C43 F2 103(2) . . ?
F3 C43 C39 110(2) . . ?
F1' C43' F2' 103.8(15) . . ?
F1' C43' F3' 105.5(16) . . ?
F1' C43' C39' 113(3) . . ?
F2' C43' C39' 116(3) . . ?
F3' C43' F2' 104.4(16) . . ?
F3' C43' C39' 114(3) . . ?
F4 C44 F5 107(2) . . ?
F4 C44 F6 109(2) . . ?
F4 C44 C41 116(2) . . ?
F5 C44 C41 108.5(18) . . ?
F6 C44 F5 102(2) . . ?
F6 C44 C41 113(2) . . ?
F4' C44' F5' 106(4) . . ?
F4' C44' C41' 109(5) . . ?
F5' C44' C41' 107(4) . . ?
F6' C44' F4' 111(4) . . ?
F6' C44' F5' 107(5) . . ?
F6' C44' C41' 117(4) . . ?
C47' C46' C45' 120.0 . . ?
C46' C47' C51' 119(3) . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' C51' 121(3) . . ?
C47' C48' C49' 120.0 . . ?
C48' C49' C50' 120.0 . . ?
C48' C49' C52' 122(2) . . ?
C50' C49' C52' 118(2) . . ?
C49' C50' C45' 120.0 . . ?
C46' C45' B1' 121(2) . . ?
C50' C45' C46' 120.0 . . ?
C50' C45' B1' 119(2) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C52 116.0(18) . . ?
C48 C49 C52 123.7(18) . . ?
C45 C50 C49 120.0 . . ?
C50 C45 B1 119.4(13) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 B1 120.4(14) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C51 122.4(14) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C51 117.4(14) . . ?
C47 C48 C49 120.0 . . ?
F7 C51 F8 104.6(18) . . ?
F7 C51 F9 112(2) . . ?
F7 C51 C47 108.3(17) . . ?
F8 C51 F9 108.9(18) . . ?
F8 C51 C47 112.7(17) . . ?
F9 C51 C47 110(2) . . ?
F7' C51' C47' 113(4) . . ?
F8' C51' F7' 100(4) . . ?
F8' C51' F9' 106(4) . . ?
F8' C51' C47' 113(4) . . ?
F9' C51' F7' 104(4) . . ?
F9' C51' C47' 119(4) . . ?
F10 C52 F11 102(3) . . ?
F10 C52 F12 113(3) . . ?
F10 C52 C49 114(3) . . ?
F11 C52 C49 108(2) . . ?
F12 C52 F11 105(3) . . ?
F12 C52 C49 113(3) . . ?
F10' C52' F11' 103(3) . . ?
F10' C52' C49' 120(3) . . ?
F11' C52' C49' 116(3) . . ?
F12' C52' F10' 102(4) . . ?
F12' C52' F11' 98(4) . . ?
F12' C52' C49' 115(3) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 B1 120.3(11) . . ?
C58 C53 B1 119.6(10) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C59 118.3(11) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C59 121.4(11) . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C60 115.6(14) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C60 124.2(14) . . ?
C57 C58 C53 120.0 . . ?
C54' C53' C58' 120.0 . . ?
C54' C53' B1' 126(2) . . ?
C58' C53' B1' 114(2) . . ?
C55' C54' C53' 120.0 . . ?
C54' C55' C56' 120.0 . . ?
C59' C55' C54' 117(3) . . ?
C59' C55' C56' 123(3) . . ?
C57' C56' C55' 120.0 . . ?
C56' C57' C58' 120.0 . . ?
C60' C57' C56' 120(3) . . ?
C60' C57' C58' 120(3) . . ?
C57' C58' C53' 120.0 . . ?
F13 C59 C55 112.2(14) . . ?
F14 C59 F13 102.3(15) . . ?
F14 C59 F15 106.7(18) . . ?
F14 C59 C55 116.7(16) . . ?
F15 C59 F13 108.1(16) . . ?
F15 C59 C55 110.2(15) . . ?
F13' C59' F14' 90(3) . . ?
F13' C59' F15' 104.9(15) . . ?
F13' C59' C55' 114(3) . . ?
F15' C59' F14' 102(3) . . ?
C55' C59' F14' 122(3) . . ?
C55' C59' F15' 119(3) . . ?
F16 C60 F17 106.3(18) . . ?
F16 C60 F18 110(3) . . ?
F16 C60 C57 115(2) . . ?
F17 C60 C57 108(2) . . ?
F18 C60 F17 101(2) . . ?
F18 C60 C57 114.0(19) . . ?
F16' C60' F17' 104.3(16) . . ?
F16' C60' F18' 104.3(16) . . ?
F17' C60' F18' 104.6(16) . . ?
C57' C60' F16' 115(5) . . ?
C57' C60' F17' 108(5) . . ?
C57' C60' F18' 120(4) . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C68 120.6(11) . . ?
C66 C65 C68 119.2(11) . . ?
C65 C66 C61 120.0 . . ?
C66 C61 B1 121.1(11) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B1 118.9(11) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C67 117.9(14) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C67 121.9(14) . . ?
C65' C64' C63' 120.0 . . ?
C64' C65' C68' 116(3) . . ?
C66' C65' C64' 120.0 . . ?
C66' C65' C68' 124(3) . . ?
C65' C66' C61' 120.0 . . ?
C66' C61' B1' 116(2) . . ?
C62' C61' C66' 120.0 . . ?
C62' C61' B1' 123(2) . . ?
C61' C62' C63' 120.0 . . ?
C64' C63' C67' 122(3) . . ?
C62' C63' C64' 120.0 . . ?
C62' C63' C67' 118(3) . . ?
F19 C67 F20 109(2) . . ?
F19 C67 C63 115(2) . . ?
F20 C67 C63 111(2) . . ?
F21 C67 F19 107(3) . . ?
F21 C67 F20 105(2) . . ?
F21 C67 C63 109(2) . . ?
F19' C67' C63' 112(3) . . ?
F20' C67' F19' 104.2(16) . . ?
F20' C67' F21' 105.5(16) . . ?
F20' C67' C63' 112(3) . . ?
F21' C67' F19' 105.0(16) . . ?
F21' C67' C63' 117(3) . . ?
F22 C68 C65 112.6(15) . . ?
F23 C68 F22 106.7(16) . . ?
F23 C68 F24 105.6(15) . . ?
F23 C68 C65 113.8(15) . . ?
F24 C68 F22 104.5(16) . . ?
F24 C68 C65 112.9(16) . . ?
F22' C68' F23' 100(3) . . ?
F22' C68' F24' 95(3) . . ?
F22' C68' C65' 113(3) . . ?
F23' C68' C65' 119(3) . . ?
F24' C68' F23' 105(3) . . ?
F24' C68' C65' 121(3) . . ?
C37 B1 C45 112.1(15) . . ?
C37 B1 C53 112.2(14) . . ?
C53 B1 C45 103.5(15) . . ?
C61 B1 C37 104.3(14) . . ?
C61 B1 C45 112.9(15) . . ?
C61 B1 C53 112.1(14) . . ?
C37' B1' C53' 111(2) . . ?
C37' B1' C61' 111(2) . . ?
C45' B1' C37' 109(2) . . ?
C45' B1' C53' 109(2) . . ?
C45' B1' C61' 110(2) . . ?
C53' B1' C61' 108(2) . . ?
C42* C41* C40* 120.0 . . ?
C42* C41* C44* 121.9(18) . . ?
C40* C41* C44* 117.9(18) . . ?
C41* C42* C37* 120.0 . . ?
C42* C37* B1* 120.3(14) . . ?
C38* C37* C42* 120.0 . . ?
C38* C37* B1* 119.5(14) . . ?
C37* C38* C39* 120.0 . . ?
C38* C39* C43* 117.4(15) . . ?
C40* C39* C38* 120.0 . . ?
C40* C39* C43* 122.6(15) . . ?
C39* C40* C41* 120.0 . . ?
F1* C43* F2* 107.3(14) . . ?
F1* C43* F3* 105.4(13) . . ?
F1* C43* C39* 114.9(16) . . ?
F2* C43* C39* 113(2) . . ?
F3* C43* F2* 101.5(13) . . ?
F3* C43* C39* 113.9(17) . . ?
F4* C44* F5* 110(3) . . ?
F4* C44* F6* 111(3) . . ?
F4* C44* C41* 116(3) . . ?
F5* C44* C41* 107(3) . . ?
F6* C44* F5* 102(3) . . ?
F6* C44* C41* 110(3) . . ?
C47* C48* C49* 120.0 . . ?
C48* C47* C51* 119.6(12) . . ?
C46* C47* C48* 120.0 . . ?
C46* C47* C51* 120.4(12) . . ?
C47* C46* C45* 120.0 . . ?
C46* C45* B1* 119.0(13) . . ?
C50* C45* C46* 120.0 . . ?
C50* C45* B1* 120.8(12) . . ?
C49* C50* C45* 120.0 . . ?
C48* C49* C52* 120.1(18) . . ?
C50* C49* C48* 120.0 . . ?
C50* C49* C52* 119.8(18) . . ?
F7* C51* F8* 104.0(18) . . ?
F7* C51* C47* 113.1(18) . . ?
F8* C51* C47* 113.7(16) . . ?
F9* C51* F7* 104.3(19) . . ?
F9* C51* F8* 109(2) . . ?
F9* C51* C47* 111.8(17) . . ?
F10* C52* F11* 105(3) . . ?
F10* C52* C49* 110(3) . . ?
F11* C52* C49* 103(3) . . ?
F12* C52* F10* 113(3) . . ?
F12* C52* F11* 113(3) . . ?
F12* C52* C49* 113(3) . . ?
C58* C53* C54* 120.0 . . ?
C58* C53* B1* 121.9(11) . . ?
C54* C53* B1* 117.9(11) . . ?
C57* C58* C53* 120.0 . . ?
C58* C57* C56* 120.0 . . ?
C58* C57* C60* 119.3(13) . . ?
C56* C57* C60* 120.7(14) . . ?
C55* C56* C57* 120.0 . . ?
C56* C55* C54* 120.0 . . ?
C56* C55* C59* 120.5(12) . . ?
C54* C55* C59* 119.5(12) . . ?
C55* C54* C53* 120.0 . . ?
F13* C59* F14* 105.0(14) . . ?
F13* C59* F15* 107.8(14) . . ?
F13* C59* C55* 116.5(16) . . ?
F14* C59* C55* 108.5(17) . . ?
F15* C59* F14* 103.7(14) . . ?
F15* C59* C55* 114.2(16) . . ?
F16* C60* F17* 103(2) . . ?
F16* C60* C57* 109(2) . . ?
F17* C60* C57* 112(2) . . ?
F18* C60* F16* 115(3) . . ?
F18* C60* F17* 109(2) . . ?
F18* C60* C57* 110(2) . . ?
C66* C61* C62* 120.0 . . ?
C66* C61* B1* 122.7(11) . . ?
C62* C61* B1* 117.2(11) . . ?
C65* C66* C61* 120.0 . . ?
C66* C65* C64* 120.0 . . ?
C66* C65* C68* 119.0(13) . . ?
C64* C65* C68* 120.9(13) . . ?
C63* C64* C65* 120.0 . . ?
C64* C63* C62* 120.0 . . ?
C64* C63* C67* 117.8(12) . . ?
C62* C63* C67* 122.1(12) . . ?
C63* C62* C61* 120.0 . . ?
F19* C67* F21* 105(2) . . ?
F19* C67* C63* 111.1(19) . . ?
F20* C67* F19* 105(2) . . ?
F20* C67* F21* 108.2(19) . . ?
F20* C67* C63* 113.9(19) . . ?
F21* C67* C63* 112.7(19) . . ?
F22* C68* F23* 105.2(17) . . ?
F22* C68* C65* 113.7(16) . . ?
F23* C68* C65* 113.3(16) . . ?
F24* C68* F22* 107.6(16) . . ?
F24* C68* F23* 104.8(16) . . ?
F24* C68* C65* 111.6(17) . . ?
C37* B1* C45* 110.0(15) . . ?
C37* B1* C53* 112.9(17) . . ?
C37* B1* C61* 108.5(15) . . ?
C45* B1* C61* 108.6(16) . . ?
C53* B1* C45* 110.6(15) . . ?
C53* B1* C61* 106.1(14) . . ?
