# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1848387'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title Compound_5
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   13.2806(16)
_cell_length_b                   27.575(3)
_cell_length_c                   20.326(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.632(5)
_cell_angle_gamma                90
_cell_volume                     7338.9(15)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C75 H58 B1 Br1 Co1 F24 P4 
# Dc =      1.53 Fooo =   3404.00 Mu =      9.70 M =   1688.78
# Found Formula = C75 H58 B1 Br1 Co1 F24 P4 
# Dc =      1.53 FOOO =   3404.00 Mu =      9.70 M =   1688.78

_chemical_formula_sum            'C75 H58 B1 Br1 Co1 F24 P4'
_chemical_formula_moiety         'C75 H58 B1 Br1 Co1 F24 P4'
_chemical_compound_source        ?
_chemical_formula_weight         1688.78


_cell_measurement_reflns_used    16572
_cell_measurement_theta_min      2.145
_cell_measurement_theta_max      27.352
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_min          0.037
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_max          0.144

_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3404
_exptl_absorpt_coefficient_mu    0.970

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            83209
_reflns_number_total             16572
_diffrn_reflns_av_R_equivalents  0.134
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16572 
# Theoretical number of reflections is about 33221 


_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         27.352
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.352
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              35
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   1.37
_oxford_diffrn_Wilson_scale      333.35

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.60
_refine_diff_density_max         1.75


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     522
_refine_ls_number_parameters     955
_refine_ls_number_reflns         16503
_oxford_refine_ls_R_factor_ref   0.1106
_refine_ls_wR_factor_ref         0.1313
_refine_ls_goodness_of_fit_ref   1.0304
_refine_ls_shift/su_max          0.0014180
_refine_ls_shift/su_mean         0.0000384


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16524
_refine_ls_R_factor_all          0.1111
_refine_ls_wR_factor_all         0.1324

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10116
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_gt          0.1047


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +12.17P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Br1 Br 0.15388(4) 0.724619(17) 0.81129(2) 0.0230 1.0000 Uani . . . . . .
Co1 Co 0.08539(4) 0.73089(2) 0.69339(2) 0.0130 1.0000 Uani . . . . . .
P2 P 0.14298(8) 0.73201(4) 0.59647(5) 0.0135 1.0000 Uani . . . . . .
C4 C 0.2808(3) 0.72179(15) 0.5966(2) 0.0176 1.0000 Uani . . . . . .
C5 C 0.3274(4) 0.73812(16) 0.5440(2) 0.0230 1.0000 Uani . . . . . .
C6 C 0.4312(4) 0.73182(18) 0.5448(2) 0.0295 1.0000 Uani . . . . . .
C7 C 0.4909(4) 0.70917(18) 0.5990(2) 0.0293 1.0000 Uani . . . . . .
C8 C 0.4449(4) 0.69173(18) 0.6514(2) 0.0278 1.0000 Uani . . . . . .
C9 C 0.3407(4) 0.69850(16) 0.6502(2) 0.0218 1.0000 Uani . . . . . .
C10 C 0.1159(3) 0.79381(14) 0.56695(19) 0.0137 1.0000 Uani . . . . . .
C11 C 0.0908(3) 0.82602(14) 0.61466(19) 0.0133 1.0000 Uani . . . . . .
C1 C 0.0963(3) 0.81020(14) 0.68889(18) 0.0131 1.0000 Uani . . . . . .
P4 P 0.21862(9) 0.83257(4) 0.73542(5) 0.0170 1.0000 Uani . . . . . .
C14 C 0.3249(3) 0.79330(16) 0.7306(2) 0.0208 1.0000 Uani . . . . . .
C15 C 0.2179(4) 0.84273(16) 0.8234(2) 0.0230 1.0000 Uani . . . . . .
C16 C 0.2608(4) 0.88899(16) 0.7021(2) 0.0247 1.0000 Uani . . . . . .
C17 C 0.0075(3) 0.83381(15) 0.71615(18) 0.0146 1.0000 Uani . . . . . .
C18 C 0.0077(3) 0.88204(15) 0.7398(2) 0.0181 1.0000 Uani . . . . . .
C19 C -0.0800(4) 0.90394(15) 0.7555(2) 0.0176 1.0000 Uani . . . . . .
C20 C -0.1706(4) 0.87778(16) 0.7491(2) 0.0219 1.0000 Uani . . . . . .
C21 C -0.1732(3) 0.83030(16) 0.7278(2) 0.0202 1.0000 Uani . . . . . .
C22 C -0.0852(3) 0.80855(15) 0.71092(19) 0.0150 1.0000 Uani . . . . . .
P1 P -0.08479(9) 0.74683(4) 0.67884(5) 0.0140 1.0000 Uani . . . . . .
C24 C -0.1722(3) 0.75147(15) 0.59844(19) 0.0153 1.0000 Uani . . . . . .
C25 C -0.1972(3) 0.79706(15) 0.5694(2) 0.0191 1.0000 Uani . . . . . .
C26 C -0.2635(4) 0.80044(17) 0.5083(2) 0.0245 1.0000 Uani . . . . . .
C27 C -0.3060(4) 0.75916(17) 0.4762(2) 0.0234 1.0000 Uani . . . . . .
C28 C -0.2815(4) 0.71405(17) 0.5036(2) 0.0234 1.0000 Uani . . . . . .
C29 C -0.2135(3) 0.70994(16) 0.5639(2) 0.0195 1.0000 Uani . . . . . .
C30 C -0.1584(3) 0.71512(15) 0.7348(2) 0.0163 1.0000 Uani . . . . . .
C31 C -0.1241(3) 0.72172(16) 0.8040(2) 0.0193 1.0000 Uani . . . . . .
C32 C -0.1699(4) 0.69695(17) 0.8507(2) 0.0242 1.0000 Uani . . . . . .
C33 C -0.2510(4) 0.66507(17) 0.8305(2) 0.0266 1.0000 Uani . . . . . .
C34 C -0.2846(4) 0.65835(18) 0.7626(2) 0.0297 1.0000 Uani . . . . . .
C35 C -0.2395(4) 0.68292(17) 0.7151(2) 0.0230 1.0000 Uani . . . . . .
C36 C 0.0591(3) 0.87308(15) 0.5928(2) 0.0185 1.0000 Uani . . . . . .
C37 C 0.0533(4) 0.88690(15) 0.5267(2) 0.0214 1.0000 Uani . . . . . .
C38 C 0.0778(4) 0.85407(16) 0.4798(2) 0.0211 1.0000 Uani . . . . . .
C39 C 0.1100(3) 0.80750(16) 0.4995(2) 0.0192 1.0000 Uani . . . . . .
C40 C 0.0863(3) 0.69526(15) 0.52500(18) 0.0155 1.0000 Uani . . . . . .
C41 C -0.0103(3) 0.70765(16) 0.4887(2) 0.0191 1.0000 Uani . . . . . .
C42 C -0.0580(4) 0.67796(18) 0.4371(2) 0.0247 1.0000 Uani . . . . . .
C43 C -0.0094(4) 0.63561(18) 0.4224(2) 0.0280 1.0000 Uani . . . . . .
C44 C 0.0855(4) 0.62319(16) 0.4570(2) 0.0263 1.0000 Uani . . . . . .
C45 C 0.1341(4) 0.65290(16) 0.5080(2) 0.0210 1.0000 Uani . . . . . .
P3 P 0.06667(9) 0.64896(4) 0.69440(5) 0.0169 1.0000 Uani . . . . . .
C47 C -0.0238(4) 0.62098(16) 0.6274(2) 0.0220 1.0000 Uani . . . . . .
C48 C 0.0228(4) 0.62240(16) 0.7668(2) 0.0255 1.0000 Uani . . . . . .
C49 C 0.1810(4) 0.61244(16) 0.6927(2) 0.0215 1.0000 Uani . . . . . .
F50 F 0.2001(2) 0.46522(10) 0.38412(12) 0.0286 1.0000 Uani . U . . . .
C51 C 0.1746(3) 0.49706(15) 0.3337(2) 0.0196 1.0000 Uani . U . . . .
F52 F 0.1938(2) 0.54155(9) 0.36178(13) 0.0326 1.0000 Uani . U . . . .
F53 F 0.0724(2) 0.49407(10) 0.31517(13) 0.0314 1.0000 Uani . U . . . .
C54 C 0.2328(3) 0.48883(15) 0.2780(2) 0.0177 1.0000 Uani . U . . . .
C55 C 0.3393(3) 0.49252(15) 0.29136(19) 0.0171 1.0000 Uani . U . . . .
C56 C 0.4010(3) 0.48344(14) 0.24309(19) 0.0157 1.0000 Uani . U . . . .
C57 C 0.3475(4) 0.47182(15) 0.1790(2) 0.0187 1.0000 Uani . U . . . .
C58 C 0.2415(4) 0.46907(16) 0.1645(2) 0.0212 1.0000 Uani . U . . . .
C59 C 0.1824(3) 0.47706(15) 0.2140(2) 0.0200 1.0000 Uani . U . . . .
C60 C 0.1876(5) 0.4595(2) 0.0950(2) 0.0379 1.0000 Uani . U . . . .
F61 F 0.2435(2) 0.43490(12) 0.05784(13) 0.0457 1.0000 Uani . U . . . .
F62 F 0.1044(3) 0.43019(17) 0.09480(17) 0.0782 1.0000 Uani . U . . . .
F63 F 0.1541(3) 0.49837(14) 0.06300(15) 0.0757 1.0000 Uani . U . . . .
B1 B 0.5254(4) 0.49338(18) 0.2575(2) 0.0177 1.0000 Uani . U . . . .
C65 C 0.5810(3) 0.48100(14) 0.33445(19) 0.0157 1.0000 Uani . U . . . .
C66 C 0.5401(3) 0.45099(15) 0.3797(2) 0.0168 1.0000 Uani . U . . . .
C67 C 0.5912(3) 0.44299(15) 0.4450(2) 0.0169 1.0000 Uani . U . . . .
C68 C 0.5426(4) 0.41448(16) 0.4943(2) 0.0230 1.0000 Uani . U . . . .
F69 F 0.4544(2) 0.39327(11) 0.46818(13) 0.0362 1.0000 Uani . U . . . .
F70 F 0.5233(3) 0.44218(11) 0.54514(13) 0.0437 1.0000 Uani . U . . . .
F71 F 0.6043(2) 0.37870(11) 0.52303(14) 0.0408 1.0000 Uani . U . . . .
C72 C 0.6873(4) 0.46320(16) 0.4669(2) 0.0203 1.0000 Uani . U . . . .
C73 C 0.7312(3) 0.49129(16) 0.4224(2) 0.0190 1.0000 Uani . U . . . .
C74 C 0.6783(3) 0.49982(15) 0.3578(2) 0.0177 1.0000 Uani . U . . . .
C75 C 0.8327(4) 0.51491(18) 0.4444(2) 0.0268 1.0000 Uani . U . . . .
F76 F 0.8873(2) 0.49462(12) 0.49845(14) 0.0454 1.0000 Uani . U . . . .
F77 F 0.8232(2) 0.56186(11) 0.46027(17) 0.0508 1.0000 Uani . U . . . .
F78 F 0.8915(2) 0.51465(13) 0.39613(14) 0.0447 1.0000 Uani . U . . . .
C79 C 0.5348(3) 0.55147(15) 0.23975(19) 0.0145 1.0000 Uani . U . . . .
C80 C 0.5167(3) 0.56622(15) 0.17219(19) 0.0172 1.0000 Uani . U . . . .
C81 C 0.5222(4) 0.61413(16) 0.1527(2) 0.0217 1.0000 Uani . U . . . .
C82 C 0.5468(3) 0.65066(15) 0.2005(2) 0.0201 1.0000 Uani . U . . . .
C83 C 0.5625(3) 0.63752(15) 0.2672(2) 0.0171 1.0000 Uani . U . . . .
C84 C 0.5559(3) 0.58885(15) 0.2866(2) 0.0169 1.0000 Uani . U . . . .
C85 C 0.5922(4) 0.67477(16) 0.3209(2) 0.0229 1.0000 Uani . U . . . .
F86 F 0.5279(2) 0.67525(10) 0.36589(13) 0.0347 1.0000 Uani . U . . . .
F87 F 0.6862(2) 0.66674(11) 0.35588(14) 0.0384 1.0000 Uani . U . . . .
F88 F 0.5928(3) 0.72012(10) 0.29691(14) 0.0433 1.0000 Uani . U . . . .
C89 C 0.4979(5) 0.62673(19) 0.0802(2) 0.0400 1.0000 Uani . U . . . .
F90 F 0.5426(3) 0.66730(11) 0.06483(14) 0.0474 1.0000 Uani . U . . . .
F91 F 0.3965(3) 0.63633(17) 0.06133(16) 0.0769 1.0000 Uani . U . . . .
F92 F 0.5186(4) 0.59266(13) 0.04030(15) 0.0787 1.0000 Uani . U . . . .
C93 C 0.5870(3) 0.46157(15) 0.20805(19) 0.0145 1.0000 Uani . U . . . .
C94 C 0.5590(3) 0.41399(15) 0.1876(2) 0.0171 1.0000 Uani . U . . . .
C95 C 0.6119(3) 0.38744(15) 0.14561(19) 0.0173 1.0000 Uani . U . . . .
C96 C 0.6966(3) 0.40733(15) 0.1226(2) 0.0189 1.0000 Uani . U . . . .
C97 C 0.7266(3) 0.45398(15) 0.14352(19) 0.0182 1.0000 Uani . U . . . .
C98 C 0.6730(3) 0.48017(15) 0.1851(2) 0.0169 1.0000 Uani . U . . . .
C99 C 0.8170(4) 0.47821(16) 0.1213(2) 0.0239 1.0000 Uani . U . . . .
F100 F 0.7925(2) 0.52068(10) 0.09115(15) 0.0399 1.0000 Uani . U . . . .
F101 F 0.8911(2) 0.48903(11) 0.17422(14) 0.0373 1.0000 Uani . U . . . .
F102 F 0.8626(2) 0.45113(11) 0.08092(16) 0.0449 1.0000 Uani . U . . . .
C103 C 0.5727(4) 0.33793(16) 0.1243(2) 0.0219 1.0000 Uani . U . . . .
F104 F 0.5729(2) 0.30758(9) 0.17646(12) 0.0313 1.0000 Uani . U . . . .
F105 F 0.4744(2) 0.33975(10) 0.09261(13) 0.0340 1.0000 Uani . U . . . .
F106 F 0.6261(2) 0.31606(9) 0.08194(12) 0.0301 1.0000 Uani . U . . . .
H51 H 0.2879 0.7544 0.5065 0.0303 1.0000 Uiso . . . . . .
H61 H 0.4622 0.7432 0.5083 0.0363 1.0000 Uiso . . . . . .
H71 H 0.5635 0.7059 0.6004 0.0364 1.0000 Uiso . . . . . .
H81 H 0.4851 0.6752 0.6888 0.0349 1.0000 Uiso . . . . . .
H91 H 0.3099 0.6872 0.6867 0.0265 1.0000 Uiso . . . . . .
H142 H 0.3847 0.8067 0.7580 0.0332 1.0000 Uiso . . . . . .
H141 H 0.3113 0.7611 0.7462 0.0334 1.0000 Uiso . . . . . .
H143 H 0.3367 0.7918 0.6845 0.0333 1.0000 Uiso . . . . . .
H153 H 0.2757 0.8272 0.8503 0.0362 1.0000 Uiso . . . . . .
H152 H 0.2198 0.8766 0.8337 0.0357 1.0000 Uiso . . . . . .
H151 H 0.1570 0.8295 0.8365 0.0359 1.0000 Uiso . . . . . .
H163 H 0.3267 0.8981 0.7274 0.0390 1.0000 Uiso . . . . . .
H162 H 0.2129 0.9149 0.7047 0.0391 1.0000 Uiso . . . . . .
H161 H 0.2677 0.8845 0.6552 0.0393 1.0000 Uiso . . . . . .
H181 H 0.0702 0.9004 0.7446 0.0232 1.0000 Uiso . . . . . .
H191 H -0.0769 0.9370 0.7704 0.0220 1.0000 Uiso . . . . . .
H201 H -0.2299 0.8931 0.7598 0.0269 1.0000 Uiso . . . . . .
H211 H -0.2349 0.8119 0.7233 0.0255 1.0000 Uiso . . . . . .
H251 H -0.1687 0.8261 0.5910 0.0232 1.0000 Uiso . . . . . .
H261 H -0.2782 0.8315 0.4890 0.0311 1.0000 Uiso . . . . . .
H271 H -0.3517 0.7619 0.4350 0.0280 1.0000 Uiso . . . . . .
H281 H -0.3105 0.6854 0.4819 0.0289 1.0000 Uiso . . . . . .
H291 H -0.1940 0.6786 0.5818 0.0246 1.0000 Uiso . . . . . .
H311 H -0.0687 0.7436 0.8188 0.0254 1.0000 Uiso . . . . . .
H321 H -0.1458 0.7017 0.8970 0.0300 1.0000 Uiso . . . . . .
H331 H -0.2830 0.6476 0.8630 0.0329 1.0000 Uiso . . . . . .
H341 H -0.3397 0.6360 0.7488 0.0375 1.0000 Uiso . . . . . .
H351 H -0.2645 0.6778 0.6685 0.0282 1.0000 Uiso . . . . . .
H361 H 0.0402 0.8956 0.6239 0.0233 1.0000 Uiso . . . . . .
H371 H 0.0325 0.9188 0.5132 0.0263 1.0000 Uiso . . . . . .
H381 H 0.0718 0.8632 0.4341 0.0252 1.0000 Uiso . . . . . .
H391 H 0.1281 0.7846 0.4672 0.0243 1.0000 Uiso . . . . . .
H411 H -0.0436 0.7364 0.5004 0.0233 1.0000 Uiso . . . . . .
H421 H -0.1239 0.6866 0.4123 0.0313 1.0000 Uiso . . . . . .
H431 H -0.0431 0.6145 0.3881 0.0351 1.0000 Uiso . . . . . .
H441 H 0.1174 0.5940 0.4459 0.0318 1.0000 Uiso . . . . . .
H451 H 0.1998 0.6436 0.5322 0.0272 1.0000 Uiso . . . . . .
H473 H -0.0212 0.6368 0.5855 0.0352 1.0000 Uiso . . . . . .
H472 H -0.0920 0.6237 0.6380 0.0349 1.0000 Uiso . . . . . .
H471 H -0.0074 0.5869 0.6238 0.0352 1.0000 Uiso . . . . . .
H483 H 0.0728 0.6276 0.8060 0.0407 1.0000 Uiso . . . . . .
H482 H -0.0412 0.6372 0.7734 0.0412 1.0000 Uiso . . . . . .
H481 H 0.0126 0.5884 0.7597 0.0409 1.0000 Uiso . . . . . .
H491 H 0.2351 0.6200 0.7294 0.0344 1.0000 Uiso . . . . . .
H493 H 0.2078 0.6166 0.6507 0.0341 1.0000 Uiso . . . . . .
H492 H 0.1637 0.5783 0.6966 0.0339 1.0000 Uiso . . . . . .
H551 H 0.3710 0.5016 0.3354 0.0224 1.0000 Uiso . . . . . .
H571 H 0.3846 0.4657 0.1437 0.0235 1.0000 Uiso . . . . . .
H591 H 0.1093 0.4748 0.2049 0.0263 1.0000 Uiso . . . . . .
H661 H 0.4761 0.4355 0.3660 0.0225 1.0000 Uiso . . . . . .
H721 H 0.7228 0.4582 0.5112 0.0245 1.0000 Uiso . . . . . .
H741 H 0.7104 0.5193 0.3278 0.0234 1.0000 Uiso . . . . . .
H801 H 0.4992 0.5417 0.1381 0.0217 1.0000 Uiso . . . . . .
H821 H 0.5537 0.6833 0.1880 0.0274 1.0000 Uiso . . . . . .
H841 H 0.5674 0.5812 0.3330 0.0209 1.0000 Uiso . . . . . .
H941 H 0.5024 0.3991 0.2032 0.0222 1.0000 Uiso . . . . . .
H961 H 0.7320 0.3898 0.0926 0.0252 1.0000 Uiso . . . . . .
H981 H 0.6962 0.5120 0.1981 0.0226 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.057758(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 . Co1 . 2.4230(7) yes
Co1 . P2 . 2.2296(12) yes
Co1 . C1 . 2.195(4) yes
Co1 . P1 . 2.2726(13) yes
Co1 . P3 . 2.2732(12) yes
P2 . C4 . 1.851(5) yes
P2 . C10 . 1.823(4) yes
P2 . C40 . 1.827(4) yes
C4 . C5 . 1.397(6) yes
C4 . C9 . 1.394(6) yes
C5 . C6 . 1.387(7) yes
C5 . H51 . 0.962 no
C6 . C7 . 1.393(7) yes
C6 . H61 . 0.959 no
C7 . C8 . 1.398(7) yes
C7 . H71 . 0.965 no
C8 . C9 . 1.393(7) yes
C8 . H81 . 0.968 no
C9 . H91 . 0.956 no
C10 . C11 . 1.396(5) yes
C10 . C39 . 1.411(5) yes
C11 . C1 . 1.561(5) yes
C11 . C36 . 1.413(5) yes
C1 . P4 . 1.844(4) yes
C1 . C17 . 1.529(6) yes
P4 . C14 . 1.794(5) yes
P4 . C15 . 1.811(4) yes
P4 . C16 . 1.822(5) yes
C14 . H142 . 0.963 no
C14 . H141 . 0.970 no
C14 . H143 . 0.977 no
C15 . H153 . 0.966 no
C15 . H152 . 0.957 no
C15 . H151 . 0.964 no
C16 . H163 . 0.972 no
C16 . H162 . 0.963 no
C16 . H161 . 0.980 no
C17 . C18 . 1.414(6) yes
C17 . C22 . 1.403(6) yes
C18 . C19 . 1.396(6) yes
C18 . H181 . 0.962 no
C19 . C20 . 1.390(6) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.377(6) yes
C20 . H201 . 0.951 no
C21 . C22 . 1.406(6) yes
C21 . H211 . 0.956 no
C22 . P1 . 1.823(4) yes
P1 . C24 . 1.844(4) yes
P1 . C30 . 1.841(4) yes
C24 . C25 . 1.405(6) yes
C24 . C29 . 1.406(6) yes
C25 . C26 . 1.400(6) yes
C25 . H251 . 0.960 no
C26 . C27 . 1.385(6) yes
C26 . H261 . 0.948 no
C27 . C28 . 1.380(6) yes
C27 . H271 . 0.951 no
C28 . C29 . 1.400(6) yes
C28 . H281 . 0.955 no
C29 . H291 . 0.957 no
C30 . C31 . 1.415(6) yes
C30 . C35 . 1.402(6) yes
C31 . C32 . 1.390(6) yes
C31 . H311 . 0.960 no
C32 . C33 . 1.397(7) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.391(6) yes
C33 . H331 . 0.970 no
C34 . C35 . 1.393(6) yes
C34 . H341 . 0.962 no
C35 . H351 . 0.960 no
C36 . C37 . 1.385(6) yes
C36 . H361 . 0.949 no
C37 . C38 . 1.393(6) yes
C37 . H371 . 0.949 no
C38 . C39 . 1.391(6) yes
C38 . H381 . 0.953 no
C39 . H391 . 0.970 no
C40 . C41 . 1.410(6) yes
C40 . C45 . 1.400(6) yes
C41 . C42 . 1.396(6) yes
C41 . H411 . 0.957 no
C42 . C43 . 1.391(7) yes
C42 . H421 . 0.965 no
C43 . C44 . 1.380(7) yes
C43 . H431 . 0.960 no
C44 . C45 . 1.392(6) yes
C44 . H441 . 0.955 no
C45 . H451 . 0.961 no
P3 . C47 . 1.829(4) yes
P3 . C48 . 1.824(5) yes
P3 . C49 . 1.827(5) yes
C47 . H473 . 0.962 no
C47 . H472 . 0.968 no
C47 . H471 . 0.970 no
C48 . H483 . 0.959 no
C48 . H482 . 0.973 no
C48 . H481 . 0.956 no
C49 . H491 . 0.968 no
C49 . H493 . 0.984 no
C49 . H492 . 0.976 no
F50 . C51 . 1.349(5) yes
C51 . F52 . 1.359(5) yes
C51 . F53 . 1.350(5) yes
C51 . C54 . 1.491(6) yes
C54 . C55 . 1.399(6) yes
C54 . C59 . 1.397(6) yes
C55 . C56 . 1.402(6) yes
C55 . H551 . 0.957 no
C56 . C57 . 1.413(5) yes
C56 . B1 . 1.652(7) yes
C57 . C58 . 1.392(6) yes
C57 . H571 . 0.949 no
C58 . C59 . 1.392(6) yes
C58 . C60 . 1.497(6) yes
C59 . H591 . 0.960 no
C60 . F61 . 1.330(6) yes
C60 . F62 . 1.369(7) yes
C60 . F63 . 1.293(6) yes
B1 . C65 . 1.650(6) yes
B1 . C79 . 1.651(6) yes
B1 . C93 . 1.650(6) yes
C65 . C66 . 1.412(6) yes
C65 . C74 . 1.399(6) yes
C66 . C67 . 1.404(5) yes
C66 . H661 . 0.949 no
C67 . C68 . 1.501(6) yes
C67 . C72 . 1.396(6) yes
C68 . F69 . 1.337(5) yes
C68 . F70 . 1.344(5) yes
C68 . F71 . 1.351(5) yes
C72 . C73 . 1.390(6) yes
C72 . H721 . 0.954 no
C73 . C74 . 1.403(6) yes
C73 . C75 . 1.496(6) yes
C74 . H741 . 0.965 no
C75 . F76 . 1.335(5) yes
C75 . F77 . 1.346(6) yes
C75 . F78 . 1.351(5) yes
C79 . C80 . 1.414(5) yes
C79 . C84 . 1.400(6) yes
C80 . C81 . 1.385(6) yes
C80 . H801 . 0.967 no
C81 . C82 . 1.400(6) yes
C81 . C89 . 1.495(6) yes
C82 . C83 . 1.384(6) yes
C82 . H821 . 0.943 no
C83 . C84 . 1.406(6) yes
C83 . C85 . 1.503(6) yes
C84 . H841 . 0.953 no
C85 . F86 . 1.352(5) yes
C85 . F87 . 1.349(5) yes
C85 . F88 . 1.342(5) yes
C89 . F90 . 1.328(6) yes
C89 . F91 . 1.364(7) yes
C89 . F92 . 1.300(6) yes
C93 . C94 . 1.407(6) yes
C93 . C98 . 1.401(6) yes
C94 . C95 . 1.400(6) yes
C94 . H941 . 0.957 no
C95 . C96 . 1.400(6) yes
C95 . C103 . 1.499(6) yes
C96 . C97 . 1.392(6) yes
C96 . H961 . 0.960 no
C97 . C98 . 1.395(6) yes
C97 . C99 . 1.507(6) yes
C98 . H981 . 0.954 no
C99 . F100 . 1.337(5) yes
C99 . F101 . 1.364(5) yes
C99 . F102 . 1.329(5) yes
C103 . F104 . 1.351(5) yes
C103 . F105 . 1.356(5) yes
C103 . F106 . 1.345(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 . Co1 . P2 . 138.36(4) yes
Br1 . Co1 . C1 . 95.50(10) yes
P2 . Co1 . C1 . 85.10(11) yes
Br1 . Co1 . P1 . 110.06(4) yes
P2 . Co1 . P1 . 111.29(4) yes
C1 . Co1 . P1 . 82.70(11) yes
Br1 . Co1 . P3 . 86.77(3) yes
P2 . Co1 . P3 . 94.36(4) yes
C1 . Co1 . P3 . 177.15(11) yes
P1 . Co1 . P3 . 94.91(5) yes
Co1 . P2 . C4 . 118.82(13) yes
Co1 . P2 . C10 . 103.06(14) yes
C4 . P2 . C10 . 106.45(19) yes
Co1 . P2 . C40 . 122.55(14) yes
C4 . P2 . C40 . 101.10(19) yes
C10 . P2 . C40 . 102.97(18) yes
P2 . C4 . C5 . 121.0(3) yes
P2 . C4 . C9 . 120.4(3) yes
C5 . C4 . C9 . 118.6(4) yes
C4 . C5 . C6 . 121.2(4) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 118.5 no
C5 . C6 . C7 . 119.9(4) yes
C5 . C6 . H61 . 120.3 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 119.6(5) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 120.5 no
C7 . C8 . C9 . 120.0(4) yes
C7 . C8 . H81 . 120.5 no
C9 . C8 . H81 . 119.5 no
C4 . C9 . C8 . 120.7(4) yes
C4 . C9 . H91 . 119.6 no
C8 . C9 . H91 . 119.7 no
P2 . C10 . C11 . 115.0(3) yes
P2 . C10 . C39 . 123.1(3) yes
C11 . C10 . C39 . 121.6(4) yes
C10 . C11 . C1 . 121.1(3) yes
C10 . C11 . C36 . 117.3(4) yes
C1 . C11 . C36 . 121.6(4) yes
Co1 . C1 . C11 . 109.0(2) yes
Co1 . C1 . P4 . 111.75(19) yes
C11 . C1 . P4 . 107.3(3) yes
Co1 . C1 . C17 . 110.4(3) yes
C11 . C1 . C17 . 108.5(3) yes
P4 . C1 . C17 . 109.8(3) yes
C1 . P4 . C14 . 113.82(19) yes
C1 . P4 . C15 . 114.1(2) yes
C14 . P4 . C15 . 106.3(2) yes
C1 . P4 . C16 . 113.20(19) yes
C14 . P4 . C16 . 101.7(2) yes
C15 . P4 . C16 . 106.7(2) yes
P4 . C14 . H142 . 108.5 no
P4 . C14 . H141 . 110.2 no
H142 . C14 . H141 . 110.1 no
P4 . C14 . H143 . 109.3 no
H142 . C14 . H143 . 108.6 no
H141 . C14 . H143 . 110.1 no
P4 . C15 . H153 . 110.8 no
P4 . C15 . H152 . 111.3 no
H153 . C15 . H152 . 108.6 no
P4 . C15 . H151 . 110.9 no
H153 . C15 . H151 . 107.4 no
H152 . C15 . H151 . 107.6 no
P4 . C16 . H163 . 109.3 no
P4 . C16 . H162 . 111.4 no
H163 . C16 . H162 . 108.8 no
P4 . C16 . H161 . 109.8 no
H163 . C16 . H161 . 109.0 no
H162 . C16 . H161 . 108.6 no
C1 . C17 . C18 . 124.4(4) yes
C1 . C17 . C22 . 118.7(4) yes
C18 . C17 . C22 . 116.4(4) yes
C17 . C18 . C19 . 122.0(4) yes
C17 . C18 . H181 . 118.8 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 119.8(4) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 121.0 no
C19 . C20 . C21 . 119.9(4) yes
C19 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 121.1 no
C20 . C21 . C22 . 120.3(4) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 119.0 no
C21 . C22 . C17 . 121.6(4) yes
C21 . C22 . P1 . 122.5(3) yes
C17 . C22 . P1 . 115.8(3) yes
C22 . P1 . Co1 . 101.32(14) yes
C22 . P1 . C24 . 102.31(18) yes
Co1 . P1 . C24 . 126.41(14) yes
C22 . P1 . C30 . 100.88(19) yes
Co1 . P1 . C30 . 116.57(14) yes
C24 . P1 . C30 . 105.08(19) yes
P1 . C24 . C25 . 120.3(3) yes
P1 . C24 . C29 . 121.4(3) yes
C25 . C24 . C29 . 118.3(4) yes
C24 . C25 . C26 . 120.1(4) yes
C24 . C25 . H251 . 120.5 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C27 . 120.7(4) yes
C25 . C26 . H261 . 118.8 no
C27 . C26 . H261 . 120.5 no
C26 . C27 . C28 . 120.0(4) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.1(4) yes
C27 . C28 . H281 . 120.7 no
C29 . C28 . H281 . 119.2 no
C24 . C29 . C28 . 120.8(4) yes
C24 . C29 . H291 . 119.2 no
C28 . C29 . H291 . 120.0 no
P1 . C30 . C31 . 115.9(3) yes
P1 . C30 . C35 . 125.9(3) yes
C31 . C30 . C35 . 118.1(4) yes
C30 . C31 . C32 . 120.6(4) yes
C30 . C31 . H311 . 119.6 no
C32 . C31 . H311 . 119.7 no
C31 . C32 . C33 . 120.9(4) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.5 no
C32 . C33 . C34 . 118.6(4) yes
C32 . C33 . H331 . 121.1 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . C35 . 121.3(4) yes
C33 . C34 . H341 . 118.4 no
C35 . C34 . H341 . 120.3 no
C30 . C35 . C34 . 120.5(4) yes
C30 . C35 . H351 . 119.9 no
C34 . C35 . H351 . 119.6 no
C11 . C36 . C37 . 121.5(4) yes
C11 . C36 . H361 . 119.2 no
C37 . C36 . H361 . 119.2 no
C36 . C37 . C38 . 120.3(4) yes
C36 . C37 . H371 . 120.2 no
C38 . C37 . H371 . 119.6 no
C37 . C38 . C39 . 119.8(4) yes
C37 . C38 . H381 . 120.3 no
C39 . C38 . H381 . 119.8 no
C10 . C39 . C38 . 119.5(4) yes
C10 . C39 . H391 . 120.3 no
C38 . C39 . H391 . 120.2 no
P2 . C40 . C41 . 120.0(3) yes
P2 . C40 . C45 . 121.0(3) yes
C41 . C40 . C45 . 118.9(4) yes
C40 . C41 . C42 . 120.7(4) yes
C40 . C41 . H411 . 119.2 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 119.0(4) yes
C41 . C42 . H421 . 120.3 no
C43 . C42 . H421 . 120.6 no
C42 . C43 . C44 . 121.0(4) yes
C42 . C43 . H431 . 119.3 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 120.3(4) yes
C43 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 120.3 no
C40 . C45 . C44 . 120.1(4) yes
C40 . C45 . H451 . 120.4 no
C44 . C45 . H451 . 119.5 no
Co1 . P3 . C47 . 118.15(15) yes
Co1 . P3 . C48 . 117.17(15) yes
C47 . P3 . C48 . 99.9(2) yes
Co1 . P3 . C49 . 117.07(15) yes
C47 . P3 . C49 . 101.4(2) yes
C48 . P3 . C49 . 99.9(2) yes
P3 . C47 . H473 . 110.6 no
P3 . C47 . H472 . 108.9 no
H473 . C47 . H472 . 109.5 no
P3 . C47 . H471 . 109.8 no
H473 . C47 . H471 . 109.3 no
H472 . C47 . H471 . 108.8 no
P3 . C48 . H483 . 109.9 no
P3 . C48 . H482 . 110.3 no
H483 . C48 . H482 . 108.7 no
P3 . C48 . H481 . 109.2 no
H483 . C48 . H481 . 109.4 no
H482 . C48 . H481 . 109.2 no
P3 . C49 . H491 . 112.3 no
P3 . C49 . H493 . 112.0 no
H491 . C49 . H493 . 108.3 no
P3 . C49 . H492 . 108.8 no
H491 . C49 . H492 . 107.4 no
H493 . C49 . H492 . 107.8 no
F50 . C51 . F52 . 105.3(3) yes
F50 . C51 . F53 . 106.6(3) yes
F52 . C51 . F53 . 106.4(4) yes
F50 . C51 . C54 . 112.5(4) yes
F52 . C51 . C54 . 111.8(3) yes
F53 . C51 . C54 . 113.8(3) yes
C51 . C54 . C55 . 118.4(4) yes
C51 . C54 . C59 . 121.0(4) yes
C55 . C54 . C59 . 120.6(4) yes
C54 . C55 . C56 . 122.8(4) yes
C54 . C55 . H551 . 118.3 no
C56 . C55 . H551 . 118.9 no
C55 . C56 . C57 . 115.0(4) yes
C55 . C56 . B1 . 122.1(4) yes
C57 . C56 . B1 . 122.3(4) yes
C56 . C57 . C58 . 122.8(4) yes
C56 . C57 . H571 . 119.5 no
C58 . C57 . H571 . 117.7 no
C57 . C58 . C59 . 120.7(4) yes
C57 . C58 . C60 . 121.0(4) yes
C59 . C58 . C60 . 118.2(4) yes
C54 . C59 . C58 . 118.0(4) yes
C54 . C59 . H591 . 120.4 no
C58 . C59 . H591 . 121.6 no
C58 . C60 . F61 . 113.7(4) yes
C58 . C60 . F62 . 111.4(4) yes
F61 . C60 . F62 . 103.0(4) yes
C58 . C60 . F63 . 113.5(4) yes
F61 . C60 . F63 . 108.4(4) yes
F62 . C60 . F63 . 106.2(5) yes
C56 . B1 . C65 . 114.2(4) yes
C56 . B1 . C79 . 103.4(3) yes
C65 . B1 . C79 . 111.7(3) yes
C56 . B1 . C93 . 112.7(3) yes
C65 . B1 . C93 . 106.2(3) yes
C79 . B1 . C93 . 108.6(3) yes
B1 . C65 . C66 . 125.4(4) yes
B1 . C65 . C74 . 119.1(4) yes
C66 . C65 . C74 . 115.5(4) yes
C65 . C66 . C67 . 122.0(4) yes
C65 . C66 . H661 . 119.7 no
C67 . C66 . H661 . 118.3 no
C66 . C67 . C68 . 121.3(4) yes
C66 . C67 . C72 . 120.7(4) yes
C68 . C67 . C72 . 118.0(4) yes
C67 . C68 . F69 . 114.3(4) yes
C67 . C68 . F70 . 112.0(4) yes
F69 . C68 . F70 . 106.6(4) yes
C67 . C68 . F71 . 112.0(4) yes
F69 . C68 . F71 . 106.2(4) yes
F70 . C68 . F71 . 105.2(3) yes
C67 . C72 . C73 . 118.4(4) yes
C67 . C72 . H721 . 121.6 no
C73 . C72 . H721 . 120.0 no
C72 . C73 . C74 . 120.3(4) yes
C72 . C73 . C75 . 120.3(4) yes
C74 . C73 . C75 . 119.4(4) yes
C73 . C74 . C65 . 123.0(4) yes
C73 . C74 . H741 . 118.8 no
C65 . C74 . H741 . 118.2 no
C73 . C75 . F76 . 113.7(4) yes
C73 . C75 . F77 . 112.0(4) yes
F76 . C75 . F77 . 105.4(4) yes
C73 . C75 . F78 . 112.5(4) yes
F76 . C75 . F78 . 107.2(4) yes
F77 . C75 . F78 . 105.6(4) yes
B1 . C79 . C80 . 119.0(3) yes
B1 . C79 . C84 . 125.4(4) yes
C80 . C79 . C84 . 115.6(4) yes
C79 . C80 . C81 . 123.0(4) yes
C79 . C80 . H801 . 118.4 no
C81 . C80 . H801 . 118.6 no
C80 . C81 . C82 . 120.3(4) yes
C80 . C81 . C89 . 119.4(4) yes
C82 . C81 . C89 . 120.2(4) yes
C81 . C82 . C83 . 118.1(4) yes
C81 . C82 . H821 . 121.4 no
C83 . C82 . H821 . 120.5 no
C82 . C83 . C84 . 121.3(4) yes
C82 . C83 . C85 . 120.7(4) yes
C84 . C83 . C85 . 118.0(4) yes
C83 . C84 . C79 . 121.7(4) yes
C83 . C84 . H841 . 118.9 no
C79 . C84 . H841 . 119.3 no
C83 . C85 . F86 . 112.3(4) yes
C83 . C85 . F87 . 112.2(4) yes
F86 . C85 . F87 . 106.2(4) yes
C83 . C85 . F88 . 112.9(4) yes
F86 . C85 . F88 . 106.2(4) yes
F87 . C85 . F88 . 106.4(4) yes
C81 . C89 . F90 . 113.4(4) yes
C81 . C89 . F91 . 111.2(5) yes
F90 . C89 . F91 . 103.2(4) yes
C81 . C89 . F92 . 114.4(4) yes
F90 . C89 . F92 . 108.2(5) yes
F91 . C89 . F92 . 105.5(5) yes
B1 . C93 . C94 . 122.9(4) yes
B1 . C93 . C98 . 121.5(4) yes
C94 . C93 . C98 . 115.6(4) yes
C93 . C94 . C95 . 122.2(4) yes
C93 . C94 . H941 . 119.1 no
C95 . C94 . H941 . 118.7 no
C94 . C95 . C96 . 120.8(4) yes
C94 . C95 . C103 . 117.9(4) yes
C96 . C95 . C103 . 121.3(4) yes
C95 . C96 . C97 . 117.7(4) yes
C95 . C96 . H961 . 121.4 no
C97 . C96 . H961 . 120.8 no
C96 . C97 . C98 . 121.0(4) yes
C96 . C97 . C99 . 121.3(4) yes
C98 . C97 . C99 . 117.7(4) yes
C93 . C98 . C97 . 122.6(4) yes
C93 . C98 . H981 . 119.3 no
C97 . C98 . H981 . 118.0 no
C97 . C99 . F100 . 112.4(4) yes
C97 . C99 . F101 . 111.5(4) yes
F100 . C99 . F101 . 105.0(4) yes
C97 . C99 . F102 . 113.8(4) yes
F100 . C99 . F102 . 108.0(4) yes
F101 . C99 . F102 . 105.5(4) yes
C95 . C103 . F104 . 112.5(3) yes
C95 . C103 . F105 . 111.3(4) yes
F104 . C103 . F105 . 105.7(4) yes
C95 . C103 . F106 . 113.5(4) yes
F104 . C103 . F106 . 107.0(3) yes
F105 . C103 . F106 . 106.3(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C35 . H351 . C29 . 134 0.96 2.50 3.237(6) yes
C36 . H361 . C18 . 130 0.95 2.49 3.184(6) yes
C47 . H473 . C40 . 144 0.96 2.60 3.418(6) yes


####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1848389'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;

_cell_length_a                   13.0252(15)
_cell_length_b                   17.6478(19)
_cell_length_c                   18.721(2)
_cell_angle_alpha                103.179(4)
_cell_angle_beta                 108.177(3)
_cell_angle_gamma                99.430(3)
_cell_volume                     3850.4(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C75 H58 B1 Co1 F24 P4 
# Dc =      1.39 Fooo =   1758.00 Mu =      4.05 M =   1608.88
# Found Formula = C84 H67 B1 Co1 F24 P4 
# Dc =      1.49 FOOO =   1758.00 Mu =      4.10 M =   1726.05

_chemical_formula_sum            'C84 H67 B1 Co1 F24 P4'
_chemical_formula_moiety         'C84 H67 B1 Co1 F24 P4'
_chemical_compound_source        .
_chemical_formula_weight         1726.05


_cell_measurement_reflns_used    55030
_cell_measurement_theta_min      2.336
_cell_measurement_theta_max      27.476
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.104
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_max          0.134

_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1758
_exptl_absorpt_coefficient_mu    0.410

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            55030
_reflns_number_total             17558
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17558 
# Theoretical number of reflections is about 35296 


_diffrn_reflns_theta_min         2.336
_diffrn_reflns_theta_max         27.476
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        27.476
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.38
_oxford_diffrn_Wilson_scale      177.09

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.94
_refine_diff_density_max         1.49


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         17502
_refine_ls_number_restraints     1068
_refine_ls_number_parameters     1027
_oxford_refine_ls_R_factor_ref   0.0730
_refine_ls_wR_factor_ref         0.1304
_refine_ls_goodness_of_fit_ref   0.9753
_refine_ls_shift/su_max          0.0005168
_refine_ls_shift/su_mean         0.0000229


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        17503
_refine_ls_R_factor_all          0.0730
_refine_ls_wR_factor_all         0.1304

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12305
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.1132

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 7.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co -0.12058(3) 0.23950(2) 0.339183(19) 0.0139 1.0000 Uani . U . . . .
P2 P -0.11417(5) 0.11163(4) 0.31825(4) 0.0144 1.0000 Uani . U . . . .
C3 C -0.2455(2) 0.04091(15) 0.30016(15) 0.0168 1.0000 Uani . U . . . .
C4 C -0.2528(2) -0.04114(16) 0.28786(16) 0.0203 1.0000 Uani . U . . . .
C5 C -0.3524(2) -0.09358(16) 0.27638(17) 0.0237 1.0000 Uani . U . . . .
C6 C -0.4451(2) -0.06493(17) 0.27745(17) 0.0232 1.0000 Uani . U . . . .
C7 C -0.4381(2) 0.01650(17) 0.29068(18) 0.0254 1.0000 Uani . U . . . .
C8 C -0.3390(2) 0.06934(16) 0.30146(17) 0.0208 1.0000 Uani . U . . . .
C9 C -0.0613(2) 0.05696(15) 0.24796(15) 0.0175 1.0000 Uani . U . . . .
C10 C 0.0538(2) 0.06875(17) 0.26514(17) 0.0230 1.0000 Uani . U . . . .
C11 C 0.0941(2) 0.03339(18) 0.20895(19) 0.0285 1.0000 Uani . U . . . .
C12 C 0.0211(3) -0.01387(18) 0.13449(18) 0.0287 1.0000 Uani . U . . . .
C13 C -0.0934(3) -0.02681(17) 0.11698(17) 0.0255 1.0000 Uani . U . . . .
C14 C -0.1340(2) 0.00805(16) 0.17336(16) 0.0202 1.0000 Uani . U . . . .
C15 C -0.0236(2) 0.11246(15) 0.41414(15) 0.0169 1.0000 Uani . U . . . .
C16 C 0.0424(2) 0.06010(16) 0.43312(16) 0.0205 1.0000 Uani . U . . . .
C17 C 0.1161(2) 0.07746(18) 0.51007(17) 0.0240 1.0000 Uani . U . . . .
C18 C 0.1229(2) 0.14619(18) 0.56685(16) 0.0227 1.0000 Uani . U . . . .
C19 C 0.0532(2) 0.19642(16) 0.54863(16) 0.0203 1.0000 Uani . U . . . .
C20 C -0.0227(2) 0.17991(15) 0.47162(15) 0.0166 1.0000 Uani . U . . . .
C1 C -0.0956(2) 0.23087(15) 0.44179(14) 0.0153 1.0000 Uani . U . . . .
C22 C -0.1364(2) 0.27840(15) 0.49751(15) 0.0166 1.0000 Uani . U . . . .
C23 C -0.1374(2) 0.26538(16) 0.56879(16) 0.0210 1.0000 Uani . U . . . .
C24 C -0.1758(2) 0.31542(18) 0.61732(16) 0.0252 1.0000 Uani . U . . . .
C25 C -0.2131(2) 0.37971(17) 0.59722(16) 0.0248 1.0000 Uani . U . . . .
C26 C -0.2198(2) 0.39112(16) 0.52505(16) 0.0216 1.0000 Uani . U . . . .
C27 C -0.1840(2) 0.33952(15) 0.47515(15) 0.0162 1.0000 Uani . U . . . .
P1 P -0.21989(5) 0.32473(4) 0.37050(4) 0.0152 1.0000 Uani . U . . . .
C29 C -0.3716(2) 0.27816(15) 0.33630(16) 0.0188 1.0000 Uani . U . . . .
C30 C -0.4426(2) 0.28093(17) 0.26394(17) 0.0253 1.0000 Uani . U . . . .
C31 C -0.5568(3) 0.24614(19) 0.23738(19) 0.0331 1.0000 Uani . U . . . .
C32 C -0.6012(2) 0.20846(18) 0.2814(2) 0.0328 1.0000 Uani . U . . . .
C33 C -0.5317(3) 0.20461(17) 0.35335(19) 0.0290 1.0000 Uani . U . . . .
C34 C -0.4175(2) 0.23942(16) 0.38055(17) 0.0231 1.0000 Uani . U . . . .
C35 C -0.2202(2) 0.42310(15) 0.35418(15) 0.0176 1.0000 Uani . U . . . .
C36 C -0.1340(2) 0.46331(16) 0.33657(16) 0.0220 1.0000 Uani . U . . . .
C37 C -0.1354(3) 0.53641(17) 0.32066(18) 0.0275 1.0000 Uani . U . . . .
C38 C -0.2232(3) 0.57062(17) 0.32218(18) 0.0278 1.0000 Uani . U . . . .
C39 C -0.3083(2) 0.53270(17) 0.34173(18) 0.0262 1.0000 Uani . U . . . .
C40 C -0.3071(2) 0.45963(16) 0.35749(16) 0.0213 1.0000 Uani . U . . . .
P4 P 0.05385(6) 0.31347(4) 0.37922(4) 0.0187 1.0000 Uani . U . . . .
C42 C 0.1040(2) 0.36316(18) 0.31638(18) 0.0275 1.0000 Uani . U . . . .
C43 C 0.1706(2) 0.26934(18) 0.41256(19) 0.0302 1.0000 Uani . U . . . .
C44 C 0.0873(3) 0.39773(18) 0.46686(18) 0.0302 1.0000 Uani . U . . . .
P3 P -0.18226(6) 0.22897(4) 0.20980(4) 0.0182 1.0000 Uani . U . . . .
C46 C -0.3141(2) 0.15308(16) 0.15382(16) 0.0233 1.0000 Uani . U . . . .
C47 C -0.0946(3) 0.20082(18) 0.15346(17) 0.0264 1.0000 Uani . U . . . .
C48 C -0.2148(3) 0.31308(17) 0.17324(17) 0.0257 1.0000 Uani . U . . . .
F49 F 0.05885(15) 0.50730(10) 0.22097(10) 0.0303 1.0000 Uani . U . . . .
C50 C 0.1034(2) 0.46954(16) 0.17210(16) 0.0207 1.0000 Uani . U . . . .
F51 F 0.02912(16) 0.39915(10) 0.12943(11) 0.0348 1.0000 Uani . U . . . .
F52 F 0.19172(15) 0.45152(12) 0.21912(11) 0.0355 1.0000 Uani . U . . . .
C53 C 0.1356(2) 0.51779(15) 0.12333(15) 0.0165 1.0000 Uani . U . . . .
C54 C 0.1415(2) 0.47902(15) 0.05216(16) 0.0187 1.0000 Uani . U . . . .
C55 C 0.1745(2) 0.52586(15) 0.00883(15) 0.0167 1.0000 Uani . U . . . .
C56 C 0.1999(2) 0.60981(15) 0.03606(15) 0.0156 1.0000 Uani . U . . . .
C57 C 0.1969(2) 0.65018(15) 0.10888(15) 0.0146 1.0000 Uani . U . . . .
C58 C 0.1644(2) 0.60142(15) 0.15121(15) 0.0165 1.0000 Uani . U . . . .
B1 B 0.2157(2) 0.74780(17) 0.14068(17) 0.0149 1.0000 Uani . U . . . .
C60 C 0.2851(2) 0.78305(15) 0.23631(15) 0.0151 1.0000 Uani . U . . . .
C61 C 0.3704(2) 0.75113(15) 0.27476(15) 0.0166 1.0000 Uani . U . . . .
C62 C 0.4365(2) 0.78514(16) 0.35420(16) 0.0202 1.0000 Uani . U . . . .
C63 C 0.4196(2) 0.85203(16) 0.39990(16) 0.0234 1.0000 Uani . U . . . .
C64 C 0.3351(2) 0.88475(16) 0.36330(16) 0.0221 1.0000 Uani . U . . . .
C65 C 0.2709(2) 0.85146(15) 0.28326(16) 0.0186 1.0000 Uani . U . . . .
C66 C 0.3124(3) 0.95693(19) 0.40946(19) 0.0343 1.0000 Uani . U . . . .
F67 F 0.3658(2) 0.97602(15) 0.48642(12) 0.0616 1.0000 Uani . U . . . .
F68 F 0.20473(19) 0.94570(15) 0.39894(15) 0.0725 1.0000 Uani . U . . . .
F69 F 0.3408(3) 1.02200(13) 0.38950(18) 0.0918 1.0000 Uani . U . . . .
C70 C 0.5291(2) 0.74922(18) 0.38974(17) 0.0272 1.0000 Uani . U . . . .
F71 F 0.5756(2) 0.77737(15) 0.46731(12) 0.0704 1.0000 Uani . U . . . .
F72 F 0.49492(17) 0.66929(11) 0.37319(13) 0.0462 1.0000 Uani . U . . . .
F73 F 0.60992(17) 0.75804(17) 0.36053(17) 0.0674 1.0000 Uani . U . . . .
C74 C 0.0885(2) 0.75994(14) 0.11816(15) 0.0144 1.0000 Uani . U . . . .
C75 C 0.0267(2) 0.76752(15) 0.04506(15) 0.0153 1.0000 Uani . U . . . .
C76 C -0.0846(2) 0.77074(15) 0.02468(15) 0.0168 1.0000 Uani . U . . . .
C77 C -0.1436(2) 0.78267(17) -0.05233(16) 0.0221 1.0000 Uani . U . . . .
F78 F -0.24203(14) 0.79863(13) -0.05856(10) 0.0369 1.0000 Uani . U . . . .
F79 F -0.08475(16) 0.84552(12) -0.06474(11) 0.0404 1.0000 Uani . U . . . .
F80 F -0.16212(18) 0.71953(12) -0.11401(10) 0.0457 1.0000 Uani . U . . . .
C81 C -0.1397(2) 0.76488(15) 0.07703(16) 0.0182 1.0000 Uani . U . . . .
C82 C -0.0809(2) 0.75700(16) 0.14893(16) 0.0186 1.0000 Uani . U . . . .
C83 C 0.0305(2) 0.75442(15) 0.16878(15) 0.0158 1.0000 Uani . U . . . .
C84 C -0.1330(3) 0.7545(2) 0.20911(19) 0.0310 1.0000 Uani . U . . . .
F85 F -0.10502(17) 0.70353(12) 0.24920(12) 0.0403 1.0000 Uani . U . . . .
F86 F -0.0959(3) 0.82602(14) 0.26620(16) 0.0747 1.0000 Uani . U . . . .
F87 F -0.24157(18) 0.7388(2) 0.18139(16) 0.0912 1.0000 Uani . U . . . .
C88 C 0.2917(2) 0.80007(15) 0.10469(14) 0.0147 1.0000 Uani . U . . . .
C89 C 0.3809(2) 0.77651(14) 0.08723(15) 0.0149 1.0000 Uani . U . . . .
C90 C 0.4531(2) 0.82587(15) 0.06531(14) 0.0147 1.0000 Uani . U . . . .
C91 C 0.5439(2) 0.79717(16) 0.04294(16) 0.0204 1.0000 Uani . U . . . .
F92 F 0.64299(14) 0.85149(11) 0.07920(12) 0.0372 1.0000 Uani . U . . . .
F93 F 0.55816(14) 0.72885(10) 0.05836(12) 0.0334 1.0000 Uani . U . . . .
F94 F 0.52263(16) 0.78330(13) -0.03459(11) 0.0401 1.0000 Uani . U . . . .
C95 C 0.4415(2) 0.90176(15) 0.06210(15) 0.0169 1.0000 Uani . U . . . .
C96 C 0.3541(2) 0.92660(15) 0.07949(15) 0.0162 1.0000 Uani . U . . . .
C97 C 0.2812(2) 0.87687(15) 0.10009(15) 0.0152 1.0000 Uani . U . . . .
C98 C 0.3409(2) 1.00858(16) 0.07596(17) 0.0224 1.0000 Uani . U . . . .
F99 F 0.2488(2) 1.02319(14) 0.0825(2) 0.0730 1.0000 Uani . U . . . .
F100 F 0.3409(3) 1.02083(14) 0.00832(15) 0.0662 1.0000 Uani . U . . . .
F101 F 0.4243(2) 1.06650(12) 0.12879(19) 0.0904 1.0000 Uani . U . . . .
C102 C 0.1862(2) 0.48432(16) -0.06605(16) 0.0206 1.0000 Uani . U . . . .
F103 F 0.21375(18) 0.53418(10) -0.10487(10) 0.0370 1.0000 Uani . U . . . .
F104 F 0.09105(15) 0.43000(11) -0.11672(10) 0.0348 1.0000 Uani . U . . . .
F105 F 0.26335(16) 0.44244(12) -0.05359(11) 0.0366 1.0000 Uani . U . . . .
C106 C 0.4566(3) 0.4111(2) 0.1237(2) 0.0384 1.0000 Uani . U . . . .
C107 C 0.4093(3) 0.4454(2) 0.1752(2) 0.0335 1.0000 Uani . U . . . .
C108 C 0.4255(3) 0.52831(19) 0.19886(18) 0.0304 1.0000 Uani . U . . . .
C109 C 0.4884(3) 0.5759(2) 0.1706(2) 0.0342 1.0000 Uani . U . . . .
C110 C 0.5358(3) 0.5414(2) 0.1195(2) 0.0436 1.0000 Uani . U . . . .
C111 C 0.5192(3) 0.4588(2) 0.0957(2) 0.0451 1.0000 Uani . U . . . .
C112 C -0.4510(3) 0.4847(2) -0.4294(2) 0.0412 1.0000 Uani . U . . . .
C113 C -0.4550(3) 0.5624(2) -0.4301(2) 0.0384 1.0000 Uani . U . . . .
C114 C -0.5043(3) 0.5774(2) -0.5002(2) 0.0420 1.0000 Uani . U . . . .
H41 H -0.1885 -0.0609 0.2871 0.0258 1.0000 Uiso . . . . . .
H51 H -0.3560 -0.1488 0.2679 0.0282 1.0000 Uiso . . . . . .
H61 H -0.5134 -0.1010 0.2690 0.0284 1.0000 Uiso . . . . . .
H71 H -0.5023 0.0366 0.2927 0.0316 1.0000 Uiso . . . . . .
H81 H -0.3347 0.1256 0.3103 0.0246 1.0000 Uiso . . . . . .
H101 H 0.1046 0.1005 0.3152 0.0285 1.0000 Uiso . . . . . .
H111 H 0.1727 0.0410 0.2205 0.0351 1.0000 Uiso . . . . . .
H121 H 0.0501 -0.0378 0.0965 0.0354 1.0000 Uiso . . . . . .
H131 H -0.1433 -0.0595 0.0656 0.0308 1.0000 Uiso . . . . . .
H141 H -0.2135 -0.0021 0.1603 0.0245 1.0000 Uiso . . . . . .
H161 H 0.0379 0.0134 0.3941 0.0255 1.0000 Uiso . . . . . .
H171 H 0.1610 0.0421 0.5241 0.0295 1.0000 Uiso . . . . . .
H181 H 0.1749 0.1592 0.6190 0.0273 1.0000 Uiso . . . . . .
H191 H 0.0576 0.2434 0.5884 0.0258 1.0000 Uiso . . . . . .
H231 H -0.1113 0.2220 0.5848 0.0262 1.0000 Uiso . . . . . .
H241 H -0.1764 0.3053 0.6647 0.0320 1.0000 Uiso . . . . . .
H251 H -0.2368 0.4157 0.6313 0.0302 1.0000 Uiso . . . . . .
H261 H -0.2495 0.4334 0.5092 0.0266 1.0000 Uiso . . . . . .
H301 H -0.4130 0.3082 0.2340 0.0309 1.0000 Uiso . . . . . .
H311 H -0.6042 0.2468 0.1879 0.0408 1.0000 Uiso . . . . . .
H321 H -0.6786 0.1862 0.2642 0.0404 1.0000 Uiso . . . . . .
H331 H -0.5629 0.1787 0.3841 0.0361 1.0000 Uiso . . . . . .
H341 H -0.3687 0.2370 0.4306 0.0287 1.0000 Uiso . . . . . .
H361 H -0.0744 0.4392 0.3343 0.0271 1.0000 Uiso . . . . . .
H371 H -0.0759 0.5626 0.3085 0.0337 1.0000 Uiso . . . . . .
H381 H -0.2251 0.6201 0.3106 0.0332 1.0000 Uiso . . . . . .
H391 H -0.3668 0.5573 0.3453 0.0326 1.0000 Uiso . . . . . .
H401 H -0.3671 0.4339 0.3692 0.0262 1.0000 Uiso . . . . . .
H421 H 0.0498 0.3905 0.2922 0.0432 1.0000 Uiso . . . . . .
H423 H 0.1742 0.4024 0.3471 0.0429 1.0000 Uiso . . . . . .
H422 H 0.1134 0.3239 0.2756 0.0423 1.0000 Uiso . . . . . .
H432 H 0.1587 0.2393 0.4474 0.0473 1.0000 Uiso . . . . . .
H431 H 0.2381 0.3105 0.4390 0.0472 1.0000 Uiso . . . . . .
H433 H 0.1741 0.2338 0.3658 0.0469 1.0000 Uiso . . . . . .
H443 H 0.0752 0.3775 0.5081 0.0473 1.0000 Uiso . . . . . .
H441 H 0.0392 0.4322 0.4549 0.0471 1.0000 Uiso . . . . . .
H442 H 0.1643 0.4269 0.4831 0.0471 1.0000 Uiso . . . . . .
H461 H -0.3718 0.1680 0.1734 0.0369 1.0000 Uiso . . . . . .
H463 H -0.3350 0.1493 0.0992 0.0371 1.0000 Uiso . . . . . .
H462 H -0.3051 0.1017 0.1621 0.0375 1.0000 Uiso . . . . . .
H472 H -0.0370 0.2481 0.1619 0.0414 1.0000 Uiso . . . . . .
H471 H -0.1405 0.1790 0.0976 0.0411 1.0000 Uiso . . . . . .
H473 H -0.0583 0.1611 0.1724 0.0411 1.0000 Uiso . . . . . .
H482 H -0.1482 0.3557 0.1908 0.0396 1.0000 Uiso . . . . . .
H483 H -0.2692 0.3345 0.1922 0.0403 1.0000 Uiso . . . . . .
H481 H -0.2445 0.2941 0.1169 0.0403 1.0000 Uiso . . . . . .
H541 H 0.1256 0.4228 0.0343 0.0230 1.0000 Uiso . . . . . .
H561 H 0.2207 0.6392 0.0041 0.0186 1.0000 Uiso . . . . . .
H581 H 0.1614 0.6260 0.2010 0.0209 1.0000 Uiso . . . . . .
H611 H 0.3846 0.7049 0.2466 0.0213 1.0000 Uiso . . . . . .
H631 H 0.4659 0.8745 0.4558 0.0280 1.0000 Uiso . . . . . .
H651 H 0.2164 0.8763 0.2605 0.0237 1.0000 Uiso . . . . . .
H751 H 0.0616 0.7714 0.0085 0.0189 1.0000 Uiso . . . . . .
H811 H -0.2160 0.7672 0.0630 0.0237 1.0000 Uiso . . . . . .
H831 H 0.0664 0.7490 0.2183 0.0192 1.0000 Uiso . . . . . .
H891 H 0.3931 0.7262 0.0895 0.0189 1.0000 Uiso . . . . . .
H951 H 0.4904 0.9358 0.0485 0.0204 1.0000 Uiso . . . . . .
H971 H 0.2230 0.8958 0.1110 0.0188 1.0000 Uiso . . . . . .
H1061 H 0.4464 0.3540 0.1071 0.0460 1.0000 Uiso . . . . . .
H1071 H 0.3668 0.4125 0.1958 0.0418 1.0000 Uiso . . . . . .
H1081 H 0.3907 0.5517 0.2331 0.0373 1.0000 Uiso . . . . . .
H1091 H 0.4994 0.6327 0.1871 0.0422 1.0000 Uiso . . . . . .
H1101 H 0.5787 0.5741 0.0998 0.0537 1.0000 Uiso . . . . . .
H1111 H 0.5520 0.4344 0.0608 0.0551 1.0000 Uiso . . . . . .
H1121 H -0.4189 0.4743 -0.3809 0.0500 1.0000 Uiso . . . . . .
H1131 H -0.4233 0.6057 -0.3814 0.0472 1.0000 Uiso . . . . . .
H1141 H -0.5082 0.6311 -0.5013 0.0513 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.079267(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P2 . 2.2208(8) yes
Co1 . C1 . 1.892(3) yes
Co1 . P1 . 2.2334(8) yes
Co1 . P4 . 2.2242(8) yes
Co1 . P3 . 2.2536(8) yes
P2 . C3 . 1.829(3) yes
P2 . C9 . 1.828(3) yes
P2 . C15 . 1.810(3) yes
C3 . C4 . 1.396(4) yes
C3 . C8 . 1.396(4) yes
C4 . C5 . 1.388(4) yes
C4 . H41 . 0.961 no
C5 . C6 . 1.387(4) yes
C5 . H51 . 0.942 no
C6 . C7 . 1.384(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.391(4) yes
C7 . H71 . 0.969 no
C8 . H81 . 0.958 no
C9 . C10 . 1.400(4) yes
C9 . C14 . 1.397(4) yes
C10 . C11 . 1.387(4) yes
C10 . H101 . 0.939 no
C11 . C12 . 1.388(4) yes
C11 . H111 . 0.957 no
C12 . C13 . 1.390(4) yes
C12 . H121 . 0.955 no
C13 . C14 . 1.390(4) yes
C13 . H131 . 0.957 no
C14 . H141 . 0.962 no
C15 . C16 . 1.392(4) yes
C15 . C20 . 1.407(4) yes
C16 . C17 . 1.390(4) yes
C16 . H161 . 0.948 no
C17 . C18 . 1.389(4) yes
C17 . H171 . 0.948 no
C18 . C19 . 1.391(4) yes
C18 . H181 . 0.948 no
C19 . C20 . 1.402(4) yes
C19 . H191 . 0.960 no
C20 . C1 . 1.484(4) yes
C1 . C22 . 1.472(4) yes
C22 . C23 . 1.408(4) yes
C22 . C27 . 1.410(4) yes
C23 . C24 . 1.386(4) yes
C23 . H231 . 0.958 no
C24 . C25 . 1.388(4) yes
C24 . H241 . 0.946 no
C25 . C26 . 1.389(4) yes
C25 . H251 . 0.952 no
C26 . C27 . 1.394(4) yes
C26 . H261 . 0.958 no
C27 . P1 . 1.811(3) yes
P1 . C29 . 1.851(3) yes
P1 . C35 . 1.830(3) yes
C29 . C30 . 1.399(4) yes
C29 . C34 . 1.395(4) yes
C30 . C31 . 1.391(4) yes
C30 . H301 . 0.945 no
C31 . C32 . 1.371(5) yes
C31 . H311 . 0.943 no
C32 . C33 . 1.392(5) yes
C32 . H321 . 0.941 no
C33 . C34 . 1.391(4) yes
C33 . H331 . 0.954 no
C34 . H341 . 0.970 no
C35 . C36 . 1.396(4) yes
C35 . C40 . 1.402(4) yes
C36 . C37 . 1.390(4) yes
C36 . H361 . 0.951 no
C37 . C38 . 1.383(4) yes
C37 . H371 . 0.951 no
C38 . C39 . 1.390(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.388(4) yes
C39 . H391 . 0.948 no
C40 . H401 . 0.950 no
P4 . C42 . 1.828(3) yes
P4 . C43 . 1.824(3) yes
P4 . C44 . 1.823(3) yes
C42 . H421 . 0.973 no
C42 . H423 . 0.964 no
C42 . H422 . 0.961 no
C43 . H432 . 0.961 no
C43 . H431 . 0.950 no
C43 . H433 . 0.972 no
C44 . H443 . 0.965 no
C44 . H441 . 0.956 no
C44 . H442 . 0.966 no
P3 . C46 . 1.824(3) yes
P3 . C47 . 1.834(3) yes
P3 . C48 . 1.828(3) yes
C46 . H461 . 0.979 no
C46 . H463 . 0.955 no
C46 . H462 . 0.974 no
C47 . H472 . 0.972 no
C47 . H471 . 0.975 no
C47 . H473 . 0.978 no
C48 . H482 . 0.960 no
C48 . H483 . 0.977 no
C48 . H481 . 0.957 no
F49 . C50 . 1.341(3) yes
C50 . F51 . 1.338(3) yes
C50 . F52 . 1.347(3) yes
C50 . C53 . 1.487(4) yes
C53 . C54 . 1.383(4) yes
C53 . C58 . 1.392(3) yes
C54 . C55 . 1.391(4) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.398(3) yes
C55 . C102 . 1.493(4) yes
C56 . C57 . 1.403(4) yes
C56 . H561 . 0.946 no
C57 . C58 . 1.396(4) yes
C57 . B1 . 1.639(4) yes
C58 . H581 . 0.950 no
B1 . C60 . 1.646(4) yes
B1 . C74 . 1.640(4) yes
B1 . C88 . 1.639(4) yes
C60 . C61 . 1.401(4) yes
C60 . C65 . 1.398(4) yes
C61 . C62 . 1.392(4) yes
C61 . H611 . 0.944 no
C62 . C63 . 1.384(4) yes
C62 . C70 . 1.497(4) yes
C63 . C64 . 1.389(4) yes
C63 . H631 . 0.977 no
C64 . C65 . 1.395(4) yes
C64 . C66 . 1.496(4) yes
C65 . H651 . 0.937 no
C66 . F67 . 1.323(4) yes
C66 . F68 . 1.328(4) yes
C66 . F69 . 1.319(4) yes
C70 . F71 . 1.321(4) yes
C70 . F72 . 1.339(3) yes
C70 . F73 . 1.333(4) yes
C74 . C75 . 1.404(4) yes
C74 . C83 . 1.394(4) yes
C75 . C76 . 1.393(4) yes
C75 . H751 . 0.940 no
C76 . C77 . 1.488(4) yes
C76 . C81 . 1.395(4) yes
C77 . F78 . 1.333(3) yes
C77 . F79 . 1.350(3) yes
C77 . F80 . 1.336(3) yes
C81 . C82 . 1.377(4) yes
C81 . H811 . 0.955 no
C82 . C83 . 1.392(4) yes
C82 . C84 . 1.491(4) yes
C83 . H831 . 0.934 no
C84 . F85 . 1.324(4) yes
C84 . F86 . 1.353(4) yes
C84 . F87 . 1.301(4) yes
C88 . C89 . 1.401(4) yes
C88 . C97 . 1.404(4) yes
C89 . C90 . 1.395(3) yes
C89 . H891 . 0.935 no
C90 . C91 . 1.496(4) yes
C90 . C95 . 1.385(4) yes
C91 . F92 . 1.340(3) yes
C91 . F93 . 1.330(3) yes
C91 . F94 . 1.345(3) yes
C95 . C96 . 1.386(4) yes
C95 . H951 . 0.936 no
C96 . C97 . 1.390(4) yes
C96 . C98 . 1.499(4) yes
C97 . H971 . 0.937 no
C98 . F99 . 1.303(3) yes
C98 . F100 . 1.332(4) yes
C98 . F101 . 1.307(3) yes
C102 . F103 . 1.335(3) yes
C102 . F104 . 1.348(3) yes
C102 . F105 . 1.336(3) yes
C106 . C107 . 1.379(5) yes
C106 . C111 . 1.375(5) yes
C106 . H1061 . 0.957 no
C107 . C108 . 1.388(5) yes
C107 . H1071 . 0.960 no
C108 . C109 . 1.379(5) yes
C108 . H1081 . 0.954 no
C109 . C110 . 1.377(5) yes
C109 . H1091 . 0.951 no
C110 . C111 . 1.382(5) yes
C110 . H1101 . 0.949 no
C111 . H1111 . 0.950 no
C112 . C114 2_464 1.388(5) yes
C112 . C113 . 1.383(5) yes
C112 . H1121 . 0.948 no
C113 . C114 . 1.376(5) yes
C113 . H1131 . 0.965 no
C114 . H1141 . 0.962 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Co1 . C1 . 80.34(8) yes
P2 . Co1 . P1 . 143.14(3) yes
C1 . Co1 . P1 . 84.00(8) yes
P2 . Co1 . P4 . 107.28(3) yes
C1 . Co1 . P4 . 90.23(8) yes
P1 . Co1 . P4 . 105.94(3) yes
P2 . Co1 . P3 . 93.33(3) yes
C1 . Co1 . P3 . 168.08(8) yes
P1 . Co1 . P3 . 95.44(3) yes
P4 . Co1 . P3 . 101.34(3) yes
Co1 . P2 . C3 . 114.82(9) yes
Co1 . P2 . C9 . 125.78(9) yes
C3 . P2 . C9 . 102.73(12) yes
Co1 . P2 . C15 . 101.78(9) yes
C3 . P2 . C15 . 104.07(12) yes
C9 . P2 . C15 . 105.44(12) yes
P2 . C3 . C4 . 121.0(2) yes
P2 . C3 . C8 . 119.8(2) yes
C4 . C3 . C8 . 119.2(2) yes
C3 . C4 . C5 . 120.1(3) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 120.4(3) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 119.8(2) yes
C5 . C6 . H61 . 120.3 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 120.1(3) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 120.1 no
C3 . C8 . C7 . 120.3(2) yes
C3 . C8 . H81 . 119.9 no
C7 . C8 . H81 . 119.8 no
P2 . C9 . C10 . 120.6(2) yes
P2 . C9 . C14 . 120.9(2) yes
C10 . C9 . C14 . 118.3(2) yes
C9 . C10 . C11 . 120.6(3) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 120.6(3) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 118.4 no
C11 . C12 . C13 . 119.4(3) yes
C11 . C12 . H121 . 119.6 no
C13 . C12 . H121 . 121.1 no
C12 . C13 . C14 . 120.2(3) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 120.9 no
C9 . C14 . C13 . 120.9(3) yes
C9 . C14 . H141 . 120.1 no
C13 . C14 . H141 . 118.9 no
P2 . C15 . C16 . 128.8(2) yes
P2 . C15 . C20 . 109.27(19) yes
C16 . C15 . C20 . 121.8(2) yes
C15 . C16 . C17 . 119.2(3) yes
C15 . C16 . H161 . 120.7 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.9(3) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C19 . 120.9(2) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 120.4(2) yes
C18 . C19 . H191 . 120.4 no
C20 . C19 . H191 . 119.3 no
C15 . C20 . C19 . 117.7(2) yes
C15 . C20 . C1 . 115.3(2) yes
C19 . C20 . C1 . 126.6(2) yes
C20 . C1 . Co1 . 119.38(19) yes
C20 . C1 . C22 . 117.1(2) yes
Co1 . C1 . C22 . 123.26(19) yes
C1 . C22 . C23 . 125.8(2) yes
C1 . C22 . C27 . 116.7(2) yes
C23 . C22 . C27 . 117.4(2) yes
C22 . C23 . C24 . 120.5(3) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 118.7 no
C23 . C24 . C25 . 120.9(3) yes
C23 . C24 . H241 . 119.2 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.0(3) yes
C24 . C25 . H251 . 121.4 no
C26 . C25 . H251 . 118.6 no
C25 . C26 . C27 . 119.1(3) yes
C25 . C26 . H261 . 120.7 no
C27 . C26 . H261 . 120.1 no
C22 . C27 . C26 . 121.7(2) yes
C22 . C27 . P1 . 110.66(19) yes
C26 . C27 . P1 . 126.1(2) yes
C27 . P1 . Co1 . 102.51(9) yes
C27 . P1 . C29 . 99.24(12) yes
Co1 . P1 . C29 . 114.12(9) yes
C27 . P1 . C35 . 107.38(12) yes
Co1 . P1 . C35 . 128.70(9) yes
C29 . P1 . C35 . 101.14(12) yes
P1 . C29 . C30 . 119.6(2) yes
P1 . C29 . C34 . 121.7(2) yes
C30 . C29 . C34 . 118.6(3) yes
C29 . C30 . C31 . 120.3(3) yes
C29 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 120.6(3) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 119.2 no
C31 . C32 . C33 . 119.9(3) yes
C31 . C32 . H321 . 120.7 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 120.0(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.3 no
C29 . C34 . C33 . 120.6(3) yes
C29 . C34 . H341 . 119.1 no
C33 . C34 . H341 . 120.3 no
P1 . C35 . C36 . 120.5(2) yes
P1 . C35 . C40 . 121.5(2) yes
C36 . C35 . C40 . 118.1(2) yes
C35 . C36 . C37 . 121.2(3) yes
C35 . C36 . H361 . 118.9 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 120.0(3) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 120.3 no
C37 . C38 . C39 . 119.7(3) yes
C37 . C38 . H381 . 120.3 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 120.3(3) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 119.8 no
C35 . C40 . C39 . 120.7(3) yes
C35 . C40 . H401 . 120.3 no
C39 . C40 . H401 . 119.0 no
Co1 . P4 . C42 . 122.11(10) yes
Co1 . P4 . C43 . 119.87(10) yes
C42 . P4 . C43 . 97.97(14) yes
Co1 . P4 . C44 . 111.84(11) yes
C42 . P4 . C44 . 101.54(14) yes
C43 . P4 . C44 . 99.86(15) yes
P4 . C42 . H421 . 109.7 no
P4 . C42 . H423 . 110.3 no
H421 . C42 . H423 . 108.7 no
P4 . C42 . H422 . 109.8 no
H421 . C42 . H422 . 108.9 no
H423 . C42 . H422 . 109.5 no
P4 . C43 . H432 . 110.3 no
P4 . C43 . H431 . 109.9 no
H432 . C43 . H431 . 109.6 no
P4 . C43 . H433 . 106.8 no
H432 . C43 . H433 . 110.1 no
H431 . C43 . H433 . 110.0 no
P4 . C44 . H443 . 109.2 no
P4 . C44 . H441 . 109.2 no
H443 . C44 . H441 . 108.8 no
P4 . C44 . H442 . 108.9 no
H443 . C44 . H442 . 110.7 no
H441 . C44 . H442 . 110.0 no
Co1 . P3 . C46 . 112.82(10) yes
Co1 . P3 . C47 . 118.61(10) yes
C46 . P3 . C47 . 102.31(14) yes
Co1 . P3 . C48 . 122.35(10) yes
C46 . P3 . C48 . 99.99(13) yes
C47 . P3 . C48 . 97.33(14) yes
P3 . C46 . H461 . 109.2 no
P3 . C46 . H463 . 109.6 no
H461 . C46 . H463 . 110.4 no
P3 . C46 . H462 . 108.8 no
H461 . C46 . H462 . 108.1 no
H463 . C46 . H462 . 110.6 no
P3 . C47 . H472 . 109.3 no
P3 . C47 . H471 . 109.6 no
H472 . C47 . H471 . 109.7 no
P3 . C47 . H473 . 109.0 no
H472 . C47 . H473 . 108.5 no
H471 . C47 . H473 . 110.8 no
P3 . C48 . H482 . 110.0 no
P3 . C48 . H483 . 111.4 no
H482 . C48 . H483 . 108.2 no
P3 . C48 . H481 . 108.1 no
H482 . C48 . H481 . 109.6 no
H483 . C48 . H481 . 109.6 no
F49 . C50 . F51 . 106.1(2) yes
F49 . C50 . F52 . 105.0(2) yes
F51 . C50 . F52 . 105.9(2) yes
F49 . C50 . C53 . 113.7(2) yes
F51 . C50 . C53 . 113.4(2) yes
F52 . C50 . C53 . 112.2(2) yes
C50 . C53 . C54 . 119.5(2) yes
C50 . C53 . C58 . 119.8(2) yes
C54 . C53 . C58 . 120.6(2) yes
C53 . C54 . C55 . 118.2(2) yes
C53 . C54 . H541 . 121.0 no
C55 . C54 . H541 . 120.8 no
C54 . C55 . C56 . 120.9(2) yes
C54 . C55 . C102 . 118.3(2) yes
C56 . C55 . C102 . 120.8(2) yes
C55 . C56 . C57 . 121.7(2) yes
C55 . C56 . H561 . 117.9 no
C57 . C56 . H561 . 120.4 no
C56 . C57 . C58 . 115.9(2) yes
C56 . C57 . B1 . 123.9(2) yes
C58 . C57 . B1 . 119.8(2) yes
C57 . C58 . C53 . 122.6(2) yes
C57 . C58 . H581 . 119.0 no
C53 . C58 . H581 . 118.3 no
C57 . B1 . C60 . 111.5(2) yes
C57 . B1 . C74 . 103.95(19) yes
C60 . B1 . C74 . 111.0(2) yes
C57 . B1 . C88 . 114.7(2) yes
C60 . B1 . C88 . 103.26(19) yes
C74 . B1 . C88 . 112.8(2) yes
B1 . C60 . C61 . 121.9(2) yes
B1 . C60 . C65 . 122.5(2) yes
C61 . C60 . C65 . 115.3(2) yes
C60 . C61 . C62 . 122.3(2) yes
C60 . C61 . H611 . 119.8 no
C62 . C61 . H611 . 117.8 no
C61 . C62 . C63 . 121.3(3) yes
C61 . C62 . C70 . 118.8(3) yes
C63 . C62 . C70 . 119.9(2) yes
C62 . C63 . C64 . 117.5(2) yes
C62 . C63 . H631 . 120.2 no
C64 . C63 . H631 . 122.2 no
C63 . C64 . C65 . 120.8(3) yes
C63 . C64 . C66 . 120.2(3) yes
C65 . C64 . C66 . 119.0(3) yes
C60 . C65 . C64 . 122.6(2) yes
C60 . C65 . H651 . 119.2 no
C64 . C65 . H651 . 118.1 no
C64 . C66 . F67 . 113.8(3) yes
C64 . C66 . F68 . 111.6(3) yes
F67 . C66 . F68 . 105.6(3) yes
C64 . C66 . F69 . 112.5(3) yes
F67 . C66 . F69 . 105.9(3) yes
F68 . C66 . F69 . 106.7(3) yes
C62 . C70 . F71 . 114.1(3) yes
C62 . C70 . F72 . 112.3(2) yes
F71 . C70 . F72 . 105.8(3) yes
C62 . C70 . F73 . 112.7(2) yes
F71 . C70 . F73 . 108.0(3) yes
F72 . C70 . F73 . 103.0(3) yes
B1 . C74 . C75 . 123.5(2) yes
B1 . C74 . C83 . 120.7(2) yes
C75 . C74 . C83 . 115.5(2) yes
C74 . C75 . C76 . 122.5(2) yes
C74 . C75 . H751 . 119.1 no
C76 . C75 . H751 . 118.4 no
C75 . C76 . C77 . 119.7(2) yes
C75 . C76 . C81 . 120.2(2) yes
C77 . C76 . C81 . 120.1(2) yes
C76 . C77 . F78 . 113.3(2) yes
C76 . C77 . F79 . 112.2(2) yes
F78 . C77 . F79 . 105.0(2) yes
C76 . C77 . F80 . 113.4(2) yes
F78 . C77 . F80 . 106.9(2) yes
F79 . C77 . F80 . 105.4(2) yes
C76 . C81 . C82 . 118.3(2) yes
C76 . C81 . H811 . 120.1 no
C82 . C81 . H811 . 121.6 no
C81 . C82 . C83 . 120.9(2) yes
C81 . C82 . C84 . 121.0(2) yes
C83 . C82 . C84 . 118.0(2) yes
C74 . C83 . C82 . 122.6(2) yes
C74 . C83 . H831 . 120.1 no
C82 . C83 . H831 . 117.3 no
C82 . C84 . F85 . 114.2(2) yes
C82 . C84 . F86 . 110.5(3) yes
F85 . C84 . F86 . 102.7(3) yes
C82 . C84 . F87 . 114.4(3) yes
F85 . C84 . F87 . 107.4(3) yes
F86 . C84 . F87 . 106.8(3) yes
B1 . C88 . C89 . 122.4(2) yes
B1 . C88 . C97 . 121.4(2) yes
C89 . C88 . C97 . 115.7(2) yes
C88 . C89 . C90 . 121.9(2) yes
C88 . C89 . H891 . 120.1 no
C90 . C89 . H891 . 118.0 no
C89 . C90 . C91 . 120.6(2) yes
C89 . C90 . C95 . 121.2(2) yes
C91 . C90 . C95 . 118.3(2) yes
C90 . C91 . F92 . 112.4(2) yes
C90 . C91 . F93 . 113.5(2) yes
F92 . C91 . F93 . 107.2(2) yes
C90 . C91 . F94 . 111.5(2) yes
F92 . C91 . F94 . 105.6(2) yes
F93 . C91 . F94 . 106.1(2) yes
C90 . C95 . C96 . 118.0(2) yes
C90 . C95 . H951 . 121.8 no
C96 . C95 . H951 . 120.2 no
C95 . C96 . C97 . 120.8(2) yes
C95 . C96 . C98 . 118.3(2) yes
C97 . C96 . C98 . 120.9(2) yes
C88 . C97 . C96 . 122.5(2) yes
C88 . C97 . H971 . 119.5 no
C96 . C97 . H971 . 118.0 no
C96 . C98 . F99 . 114.5(2) yes
C96 . C98 . F100 . 112.2(2) yes
F99 . C98 . F100 . 105.5(3) yes
C96 . C98 . F101 . 112.9(2) yes
F99 . C98 . F101 . 107.8(3) yes
F100 . C98 . F101 . 103.1(3) yes
C55 . C102 . F103 . 113.7(2) yes
C55 . C102 . F104 . 112.1(2) yes
F103 . C102 . F104 . 106.4(2) yes
C55 . C102 . F105 . 111.7(2) yes
F103 . C102 . F105 . 107.3(2) yes
F104 . C102 . F105 . 105.2(2) yes
C107 . C106 . C111 . 120.1(3) yes
C107 . C106 . H1061 . 120.6 no
C111 . C106 . H1061 . 119.3 no
C106 . C107 . C108 . 119.7(3) yes
C106 . C107 . H1071 . 120.5 no
C108 . C107 . H1071 . 119.8 no
C107 . C108 . C109 . 119.9(3) yes
C107 . C108 . H1081 . 119.5 no
C109 . C108 . H1081 . 120.5 no
C108 . C109 . C110 . 120.1(3) yes
C108 . C109 . H1091 . 119.6 no
C110 . C109 . H1091 . 120.3 no
C109 . C110 . C111 . 119.8(3) yes
C109 . C110 . H1101 . 120.2 no
C111 . C110 . H1101 . 120.0 no
C110 . C111 . C106 . 120.3(3) yes
C110 . C111 . H1111 . 120.5 no
C106 . C111 . H1111 . 119.2 no
C114 2_464 C112 . C113 . 119.6(3) yes
C114 2_464 C112 . H1121 . 120.8 no
C113 . C112 . H1121 . 119.6 no
C112 . C113 . C114 . 119.9(3) yes
C112 . C113 . H1131 . 119.7 no
C114 . C113 . H1131 . 120.4 no
C112 2_464 C114 . C113 . 120.5(3) yes
C112 2_464 C114 . H1141 . 118.9 no
C113 . C114 . H1141 . 120.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C47 . H473 . C9 . 145.92(18) 0.978 2.565 3.420(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 1 0 x .
-2 2 3 x .
####################################################################### 
# 
# 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_Compound_8a
_database_code_depnum_ccdc_archive 'CCDC 1848395'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Co P4 S, C32 H12 B F24, C3 H2 F0.5'
_chemical_formula_sum            'C79 H60 B Co F24.50 P4 S'
_chemical_formula_weight         1700.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

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

_cell_length_a                   15.234(3)
_cell_length_b                   17.698(3)
_cell_length_c                   18.812(3)
_cell_angle_alpha                107.508(7)
_cell_angle_beta                 101.067(8)
_cell_angle_gamma                114.080(5)
_cell_volume                     4117.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.7301.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1725
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60160
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_temperature      99.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7801
_reflns_number_total             16810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+5.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F13A(0.33333) F23A(0.5) F22B(0.5) C20B(0.5) F14A(0.33333)
 C25A(0.5) H25A(0.5) C22A(0.5) H22A(0.5) C21B(0.5) H21B(0.5) F15B(0.33333)
 C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5) F21A(0.5) F3A(0.5) C52A(0.5) F2B(0.5)
 F3B(0.5) F036(0.5) F1B(0.5) F2A(0.5) F1A(0.5) F13C(0.33333) F14C(0.33333)
 F22A(0.5) F23B(0.5) F21B(0.5) C52B(0.5) C25B(0.5) H25B(0.5) C20A(0.5)
 C21A(0.5) H21A(0.5) C22B(0.5) H22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5)
 H24B(0.5) F14B(0.33333) F15C(0.33333) F13B(0.33333) F15A(0.33333)
3.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C70(H70), C66(H66), C27(H27), C54(H54), C28(H28), C6AA(H6AA),
 C46(H46), C4AA(H4AA), C74(H74), C5AA(H5AA), C64(H64), C56(H56), C62(H62),
 C6(H6), C33(H33), C31(H31), C8AA(H8AA), C15(H15), C29(H29), C30(H30), C34(H34),
  C50(H50), C25A(H25A), C22A(H22A), C16(H16), C19(H19), C11(H11), C21B(H21B),
 C37(H37), C35(H35), C72(H72), C1AA(H1AA), C12(H12), C48(H48), C17(H17),
 C24A(H24A), C23A(H23A), C36(H36), C18(H18), C77(H77), C79(H79), C25B(H25B),
 C21A(H21A), C22B(H22B), C23B(H23B), C24B(H24B)
3.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C43(H43A,H43B,
 H43C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16268(6) 0.03019(5) 0.23497(5) 0.0417(2) Uani 1 1 d . . . . .
S1 S 0.15577(11) 0.05653(10) 0.12223(9) 0.0447(4) Uani 1 1 d . . . . .
P1 P 0.13396(11) -0.11332(10) 0.18040(9) 0.0415(4) Uani 1 1 d . . . . .
P4 P 0.33423(11) 0.11615(10) 0.28630(9) 0.0457(4) Uani 1 1 d . . . . .
P2 P 0.12726(12) 0.05172(11) 0.34332(10) 0.0504(4) Uani 1 1 d . . . . .
P3 P 0.05205(12) 0.15625(10) 0.19223(10) 0.0479(4) Uani 1 1 d . . . . .
F4 F 1.0861(3) 0.6643(2) 0.4882(2) 0.0652(10) Uani 1 1 d . . . . .
F6 F 1.0097(3) 0.7250(2) 0.5472(2) 0.0676(11) Uani 1 1 d . . . . .
F17 F 0.7405(4) 0.4144(3) -0.0343(2) 0.0779(12) Uani 1 1 d . . . . .
F7 F 0.7381(3) 0.1036(3) 0.1731(3) 0.0737(11) Uani 1 1 d . . . . .
F5 F 1.0625(3) 0.6486(2) 0.5931(2) 0.0741(12) Uani 1 1 d . . . . .
F18B F 0.8796(3) 0.4147(3) -0.0437(2) 0.0807(13) Uani 1 1 d . . . . .
F20 F 0.6630(3) 0.7282(3) 0.1819(3) 0.0882(15) Uani 1 1 d . . . . .
F16 F 0.8836(4) 0.5404(3) 0.0168(2) 0.0941(16) Uani 1 1 d . . . . .
F9 F 0.5880(3) 0.0148(3) 0.1636(3) 0.0983(16) Uani 1 1 d . . . . .
F12 F 0.4195(4) 0.1549(4) -0.0390(3) 0.1125(18) Uani 1 1 d . . . . .
F8 F 0.6908(5) 0.1263(3) 0.2738(3) 0.1057(18) Uani 1 1 d . . . . .
F0AA F 0.3398(4) 0.0561(3) -0.0015(3) 0.132(2) Uani 1 1 d . . . . .
C69 C 0.6768(4) 0.4847(4) 0.2354(3) 0.0435(14) Uani 1 1 d . . . . .
F19 F 0.7935(4) 0.7726(3) 0.2820(4) 0.127(2) Uani 1 1 d . . . . .
C7AA C -0.0360(4) -0.1146(3) 0.1017(3) 0.0399(13) Uani 1 1 d . . . . .
F11 F 0.3512(4) 0.1832(4) 0.0405(3) 0.135(3) Uani 1 1 d . . . . .
C53 C 0.6553(4) 0.3155(4) 0.1985(3) 0.0390(13) Uani 1 1 d . . . . .
F18 F 0.7802(4) 0.6976(4) 0.1629(4) 0.123(2) Uani 1 1 d . . . . .
C58 C 0.5627(4) 0.2745(4) 0.1334(3) 0.0424(14) Uani 1 1 d . . . . .
H58 H 0.5409 0.3124 0.1183 0.051 Uiso 1 1 calc R . . . .
C57 C 0.5021(4) 0.1799(4) 0.0902(4) 0.0455(14) Uani 1 1 d . . . . .
C45 C 0.7837(4) 0.4574(4) 0.3413(3) 0.0416(14) Uani 1 1 d . . . . .
C70 C 0.7216(4) 0.5657(4) 0.2258(4) 0.0484(15) Uani 1 1 d . . . . .
H70 H 0.7885 0.5872 0.2230 0.058 Uiso 1 1 calc R . . . .
C66 C 0.9097(4) 0.4387(3) 0.2298(4) 0.0425(14) Uani 1 1 d . . . . .
H66 H 0.9257 0.4347 0.2795 0.051 Uiso 1 1 calc R . . . .
C26 C 0.1220(4) -0.1853(4) 0.2335(3) 0.0438(14) Uani 1 1 d . . . . .
C61 C 0.8198(4) 0.4403(4) 0.2006(3) 0.0402(13) Uani 1 1 d . . . . .
C27 C 0.0343(4) -0.2698(4) 0.2100(4) 0.0448(14) Uani 1 1 d . . . . .
H27 H -0.0255 -0.2902 0.1662 0.054 Uiso 1 1 calc R . . . .
C32 C 0.2089(4) -0.1436(4) 0.1222(3) 0.0444(14) Uani 1 1 d . . . . .
C65 C 0.9778(5) 0.4427(4) 0.1883(4) 0.0492(15) Uani 1 1 d . . . . .
C54 C 0.6820(4) 0.2543(4) 0.2152(4) 0.0448(14) Uani 1 1 d . . . . .
H54 H 0.7445 0.2785 0.2579 0.054 Uiso 1 1 calc R . . . .
C28 C 0.0341(5) -0.3239(4) 0.2503(4) 0.0524(16) Uani 1 1 d . . . . .
H28 H -0.0259 -0.3810 0.2339 0.063 Uiso 1 1 calc R . . . .
C41 C -0.0380(5) 0.1304(4) 0.1003(4) 0.0566(17) Uani 1 1 d . . . . .
H41A H -0.0110 0.1179 0.0575 0.085 Uiso 1 1 calc GR . . . .
H41B H -0.0486 0.1825 0.1055 0.085 Uiso 1 1 calc GR . . . .
H41C H -0.1038 0.0765 0.0875 0.085 Uiso 1 1 calc GR . . . .
C3AA C 0.0098(4) -0.1689(3) 0.1010(3) 0.0420(14) Uani 1 1 d . . . . .
C38 C 0.0747(4) 0.0622(4) 0.1751(3) 0.0425(14) Uani 1 1 d . . . . .
C6AA C -0.1242(4) -0.1457(4) 0.0371(3) 0.0477(15) Uani 1 1 d . . . . .
H6AA H -0.1530 -0.1075 0.0353 0.057 Uiso 1 1 calc R . . . .
C47 C 0.9165(4) 0.5648(4) 0.4737(3) 0.0419(14) Uani 1 1 d . . . . .
C46 C 0.8801(4) 0.5362(4) 0.3917(3) 0.0392(13) Uani 1 1 d . . . . .
H46 H 0.9211 0.5706 0.3686 0.047 Uiso 1 1 calc R . . . .
C4AA C -0.0365(5) -0.2555(4) 0.0371(3) 0.0465(15) Uani 1 1 d . . . . .
H4AA H -0.0043 -0.2917 0.0354 0.056 Uiso 1 1 calc R . . . .
C74 C 0.5805(4) 0.4600(4) 0.2436(4) 0.0480(15) Uani 1 1 d . . . . .
H74 H 0.5478 0.4072 0.2527 0.058 Uiso 1 1 calc R . . . .
F13A F 1.0951(13) 0.3983(11) 0.1628(9) 0.078(4) Uiso 0.3333 1 d . . P A 2
C8 C -0.0578(4) -0.0250(4) 0.2249(4) 0.0458(15) Uani 1 1 d . . . . .
C55 C 0.6228(5) 0.1610(4) 0.1730(4) 0.0474(15) Uani 1 1 d . . . . .
C5AA C -0.1278(4) -0.2885(4) -0.0229(4) 0.0491(15) Uani 1 1 d . . . . .
H5AA H -0.1616 -0.3491 -0.0633 0.059 Uiso 1 1 calc R . . . .
C64 C 0.9542(5) 0.4456(4) 0.1148(4) 0.0560(18) Uani 1 1 d . . . . .
H64 H 0.9993 0.4475 0.0860 0.067 Uiso 1 1 calc R . . . .
C56 C 0.5316(5) 0.1228(4) 0.1095(4) 0.0495(16) Uani 1 1 d . . . . .
H56 H 0.4904 0.0584 0.0800 0.059 Uiso 1 1 calc R . . . .
C62 C 0.7990(5) 0.4427(4) 0.1259(3) 0.0460(15) Uani 1 1 d . . . . .
H62 H 0.7374 0.4424 0.1031 0.055 Uiso 1 1 calc R . . . .
C51 C 1.0188(5) 0.6493(4) 0.5246(4) 0.0496(15) Uani 1 1 d . . . . .
F23A F 0.3664(5) 0.3827(5) 0.1992(6) 0.070(3) Uani 0.5 1 d . . P B 1
C0AA C 0.0094(4) -0.0254(4) 0.1760(3) 0.0461(15) Uani 1 1 d . . . . .
F22B F 0.4206(11) 0.4438(11) 0.3115(12) 0.124(6) Uani 0.5 1 d . . P B 2
C20B C 0.1363(10) -0.0245(9) 0.4043(8) 0.036(4) Uiso 0.5 1 d . . P C 2
F14A F 1.0422(13) 0.3483(11) 0.1852(11) 0.107(5) Uiso 0.3333 1 d . . P A 3
C6 C -0.1702(5) -0.2327(4) -0.0244(4) 0.0528(16) Uani 1 1 d . . . . .
H6 H -0.2310 -0.2540 -0.0676 0.063 Uiso 1 1 calc R . . . .
C14 C 0.1857(5) 0.1682(4) 0.4228(4) 0.0595(19) Uani 1 1 d . . . . .
C60 C 0.4050(5) 0.1425(4) 0.0233(4) 0.0599(18) Uani 1 1 d . . . . .
C33 C 0.2099(5) -0.1225(4) 0.0564(4) 0.0514(16) Uani 1 1 d . . . . .
H33 H 0.1719 -0.0944 0.0431 0.062 Uiso 1 1 calc R . . . .
C73 C 0.5316(5) 0.5101(4) 0.2388(4) 0.0607(19) Uani 1 1 d . . . . .
C40 C -0.0016(5) 0.1821(4) 0.2676(4) 0.0561(17) Uani 1 1 d . . . . .
H40A H -0.0113 0.2341 0.2699 0.084 Uiso 1 1 calc GR . . . .
H40B H 0.0456 0.1974 0.3196 0.084 Uiso 1 1 calc GR . . . .
H40C H -0.0682 0.1288 0.2541 0.084 Uiso 1 1 calc GR . . . .
C31 C 0.2072(5) -0.1557(5) 0.3000(4) 0.0549(17) Uani 1 1 d . . . . .
H31 H 0.2662 -0.0973 0.3188 0.066 Uiso 1 1 calc R . . . .
C8AA C -0.1644(4) -0.0614(4) 0.1921(4) 0.0501(16) Uani 1 1 d . . . . .
H8AA H -0.1989 -0.0935 0.1358 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2378(5) 0.2418(4) 0.4068(4) 0.0628(19) Uani 1 1 d . . . . .
H15 H 0.2459 0.2311 0.3565 0.075 Uiso 1 1 calc R . . . .
C2AA C -0.0093(5) 0.0150(4) 0.3082(4) 0.0523(16) Uani 1 1 d . . . . .
C59 C 0.6602(5) 0.1026(4) 0.1962(5) 0.0619(18) Uani 1 1 d . . . . .
C29 C 0.1201(6) -0.2956(5) 0.3138(4) 0.0618(18) Uani 1 1 d . . . . .
H29 H 0.1204 -0.3336 0.3401 0.074 Uiso 1 1 calc R . . . .
C30 C 0.2056(5) -0.2115(5) 0.3385(4) 0.0625(19) Uani 1 1 d . . . . .
H30 H 0.2645 -0.1913 0.3829 0.075 Uiso 1 1 calc R . . . .
C39 C 0.1707(5) 0.2582(4) 0.2178(4) 0.0535(16) Uani 1 1 d . . . . .
H39A H 0.2194 0.2415 0.2003 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.2003 0.2945 0.2759 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.1569 0.2942 0.1912 0.080 Uiso 1 1 calc GR . . . .
C34 C 0.2657(5) -0.1420(4) 0.0098(4) 0.0578(17) Uani 1 1 d . . . . .
H34 H 0.2653 -0.1271 -0.0347 0.069 Uiso 1 1 calc R . . . .
C63 C 0.8649(5) 0.4456(4) 0.0837(4) 0.0508(16) Uani 1 1 d . . . . .
C43 C 0.4005(4) 0.0643(5) 0.2366(4) 0.0579(18) Uani 1 1 d . . . . .
H43A H 0.3875 0.0089 0.2442 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.4748 0.1077 0.2596 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.3747 0.0487 0.1793 0.087 Uiso 1 1 calc GR . . . .
C71 C 0.6734(5) 0.6160(4) 0.2202(5) 0.0628(19) Uani 1 1 d . . . . .
C42 C 0.3955(5) 0.2262(4) 0.2818(4) 0.0589(18) Uani 1 1 d . . . . .
H42A H 0.3693 0.2183 0.2268 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.4703 0.2510 0.2994 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.3800 0.2685 0.3169 0.088 Uiso 1 1 calc GR . . . .
C50 C 0.7276(5) 0.4138(4) 0.3803(4) 0.0563(17) Uani 1 1 d . . . . .
H50 H 0.6615 0.3612 0.3494 0.068 Uiso 1 1 calc R . . . .
C25A C 0.2168(11) 0.0282(10) 0.4624(8) 0.044(4) Uiso 0.5 1 d . . P C 1
H25A H 0.2738 0.0872 0.4787 0.053 Uiso 0.5 1 calc R . P C 1
C22A C 0.0660(14) -0.1555(12) 0.4321(10) 0.054(5) Uiso 0.5 1 d . . P C 2
H22A H 0.0083 -0.2125 0.4200 0.065 Uiso 0.5 1 calc R . P C 2
C16 C 0.2787(5) 0.3308(5) 0.4620(5) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.3139 0.3807 0.4498 0.088 Uiso 1 1 calc R . . . .
B1 B 0.7347(5) 0.4265(4) 0.2445(4) 0.0395(15) Uani 1 1 d . . . . .
C67 C 1.0726(6) 0.4415(5) 0.2243(6) 0.074(2) Uani 1 1 d . . . . .
C44 C 0.4035(5) 0.1464(4) 0.3899(4) 0.0580(17) Uani 1 1 d . . . . .
H44A H 0.3829 0.1835 0.4253 0.087 Uiso 1 1 calc GR . . . .
H44B H 0.4779 0.1813 0.4022 0.087 Uiso 1 1 calc GR . . . .
H44C H 0.3870 0.0906 0.3978 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.1757(5) 0.1848(5) 0.4973(4) 0.074(2) Uani 1 1 d . . . . .
H19 H 0.1406 0.1350 0.5096 0.089 Uiso 1 1 calc R . . . .
C11 C -0.1727(5) -0.0085(5) 0.3211(4) 0.067(2) Uani 1 1 d . . . . .
H11 H -0.2114 -0.0009 0.3539 0.081 Uiso 1 1 calc R . . . .
C21B C 0.0530(11) -0.1049(10) 0.3897(9) 0.039(4) Uiso 0.5 1 d . . P C 2
H21B H -0.0124 -0.1262 0.3518 0.047 Uiso 0.5 1 calc R . P C 2
C37 C 0.2650(5) -0.1846(4) 0.1395(4) 0.0584(17) Uani 1 1 d . . . . .
H37 H 0.2645 -0.2013 0.1830 0.070 Uiso 1 1 calc R . . . .
C35 C 0.3210(5) -0.1826(4) 0.0283(4) 0.0611(18) Uani 1 1 d . . . . .
H35 H 0.3577 -0.1972 -0.0040 0.073 Uiso 1 1 calc R . . . .
C72 C 0.5767(5) 0.5875(4) 0.2252(5) 0.073(2) Uani 1 1 d . . . . .
H72 H 0.5416 0.6204 0.2193 0.088 Uiso 1 1 calc R . . . .
C1AA C -0.2203(5) -0.0514(4) 0.2402(4) 0.0588(18) Uani 1 1 d . . . . .
H1AA H -0.2922 -0.0745 0.2168 0.071 Uiso 1 1 calc R . . . .
C12 C -0.0671(5) 0.0247(5) 0.3564(4) 0.067(2) Uani 1 1 d . . . . .
H12 H -0.0346 0.0537 0.4130 0.080 Uiso 1 1 calc R . . . .
C68 C 0.8419(6) 0.4536(5) 0.0053(4) 0.067(2) Uani 1 1 d . . . . .
C48 C 0.8589(5) 0.5194(5) 0.5106(4) 0.069(2) Uani 1 1 d . . . . .
H48 H 0.8842 0.5397 0.5669 0.082 Uiso 1 1 calc R . . . .
F15B F 1.1404(9) 0.5227(8) 0.3027(6) 0.048(3) Uiso 0.3333 1 d . . P A 1
C17 C 0.2669(6) 0.3454(6) 0.5349(5) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.2939 0.4061 0.5733 0.110 Uiso 1 1 calc R . . . .
C24A C 0.2228(12) -0.0230(11) 0.5045(9) 0.051(4) Uiso 0.5 1 d . . P C 1
H24A H 0.2843 0.0004 0.5480 0.061 Uiso 0.5 1 calc R . P C 1
C49 C 0.7639(6) 0.4438(5) 0.4634(4) 0.081(3) Uani 1 1 d . . . . .
C23A C 0.1357(12) -0.1120(10) 0.4823(9) 0.044(4) Uiso 0.5 1 d . . P C 1
H23A H 0.1387 -0.1476 0.5108 0.053 Uiso 0.5 1 calc R . P C 1
F21A F 0.3710(6) 0.5053(8) 0.2036(6) 0.075(3) Uani 0.5 1 d . . P B 1
C75 C 0.7269(6) 0.7036(5) 0.2125(7) 0.087(3) Uani 1 1 d . . . . .
C36 C 0.3230(6) -0.2020(5) 0.0935(5) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.3639 -0.2275 0.1079 0.085 Uiso 1 1 calc R . . . .
C76 C 0.4286(7) 0.4777(5) 0.2472(9) 0.089(3) Uani 1 1 d . . . . .
C18 C 0.2162(6) 0.2725(6) 0.5529(5) 0.092(3) Uani 1 1 d . . . . .
H18 H 0.2095 0.2834 0.6037 0.111 Uiso 1 1 calc R . . . .
F3A F 0.6996(7) 0.4656(6) 0.5738(5) 0.086(3) Uani 0.5 1 d . . P D 2
C52A C 0.6751(15) 0.4110(12) 0.5086(11) 0.067(4) Uiso 0.5 1 d . . P D 2
F2B F 0.6769(7) 0.2850(8) 0.4578(6) 0.085(3) Uani 0.5 1 d . . P D 1
C78 C 0.5237(13) 0.4337(13) -0.0045(8) 0.143(5) Uani 1 1 d . . . . .
C77 C 0.5913(10) 0.5176(14) -0.0118(7) 0.138(5) Uani 1 1 d . . . . .
H77 H 0.6545 0.5257 -0.0179 0.166 Uiso 1 1 calc R . . . .
F3B F 0.6151(11) 0.3609(9) 0.4839(7) 0.102(4) Uiso 0.5 1 d . . P D 1
C79 C 0.4354(12) 0.4141(12) 0.0099(7) 0.170(7) Uani 1 1 d . . . . .
H79 H 0.3964 0.3617 0.0178 0.204 Uiso 1 1 calc R . . . .
F036 F 0.5435(11) 0.3684(13) -0.0088(10) 0.166(6) Uani 0.5 1 d . . P . .
F1B F 0.7588(8) 0.3974(9) 0.5723(6) 0.103(5) Uani 0.5 1 d . . P D 1
F2A F 0.5882(8) 0.3814(7) 0.4644(6) 0.087(3) Uiso 0.5 1 d . . P D 2
F1A F 0.6990(15) 0.3414(11) 0.5132(14) 0.138(8) Uani 0.5 1 d . . P D 2
F13C F 1.1403(11) 0.4739(10) 0.1842(9) 0.074(5) Uiso 0.3333 1 d . . P A 3
F14C F 1.0748(8) 0.4080(9) 0.2787(7) 0.036(2) Uiso 0.3333 1 d . . P A 2
F22A F 0.4297(9) 0.4952(9) 0.3100(7) 0.073(4) Uani 0.5 1 d . . P B 1
F23B F 0.3565(13) 0.4210(13) 0.1924(10) 0.126(6) Uiso 0.5 1 d . . P B 2
F21B F 0.4118(10) 0.5471(7) 0.2895(14) 0.156(8) Uani 0.5 1 d . . P B 2
C52B C 0.7082(12) 0.3795(13) 0.4996(9) 0.057(4) Uiso 0.5 1 d . . P D 1
C25B C 0.2315(11) 0.0081(10) 0.4628(8) 0.044(4) Uiso 0.5 1 d . . P C 2
H25B H 0.2900 0.0645 0.4748 0.053 Uiso 0.5 1 calc R . P C 2
C20A C 0.1293(10) -0.0047(9) 0.3968(7) 0.032(4) Uiso 0.5 1 d . . P C 1
C21A C 0.0429(11) -0.0912(9) 0.3743(9) 0.041(4) Uiso 0.5 1 d . . P C 1
H21A H -0.0179 -0.1141 0.3304 0.049 Uiso 0.5 1 calc R . P C 1
C22B C 0.0475(10) -0.1437(11) 0.4179(8) 0.038(4) Uiso 0.5 1 d . . P C 1
H22B H -0.0108 -0.2015 0.4027 0.046 Uiso 0.5 1 calc R . P C 1
C23B C 0.1564(13) -0.1274(12) 0.4892(10) 0.065(5) Uiso 0.5 1 d . . P C 2
H23B H 0.1637 -0.1618 0.5178 0.078 Uiso 0.5 1 calc R . P C 2
C24B C 0.2364(13) -0.0454(11) 0.5021(10) 0.057(5) Uiso 0.5 1 d . . P C 2
H24B H 0.3008 -0.0234 0.5416 0.068 Uiso 0.5 1 calc R . P C 2
F14B F 1.0556(10) 0.3701(10) 0.2462(10) 0.063(4) Uiso 0.3333 1 d . . P A 1
F15C F 1.1565(11) 0.5274(10) 0.2566(9) 0.085(4) Uiso 0.3333 1 d . . P A 2
F13B F 1.1397(10) 0.4430(10) 0.1930(7) 0.047(3) Uiso 0.3333 1 d . . P A 1
F15A F 1.1076(13) 0.4722(14) 0.2928(10) 0.078(4) Uiso 0.3333 1 d . . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2969(18) . ?
Co1 P1 2.2469(17) . ?
Co1 P4 2.2314(17) . ?
Co1 P2 2.1710(18) . ?
Co1 C38 1.953(6) . ?
Co1 C0AA 2.031(6) . ?
S1 C38 1.743(6) . ?
P1 C26 1.818(6) . ?
P1 C32 1.848(6) . ?
P1 C3AA 1.814(6) . ?
P4 C43 1.826(6) . ?
P4 C42 1.822(6) . ?
P4 C44 1.822(6) . ?
P2 C20B 2.043(15) . ?
P2 C14 1.848(6) . ?
P2 C2AA 1.815(6) . ?
P2 C20A 1.620(14) . ?
P3 C41 1.783(7) . ?
P3 C38 1.783(6) . ?
P3 C40 1.801(6) . ?
P3 C39 1.799(6) . ?
F4 C51 1.323(7) . ?
F6 C51 1.351(7) . ?
F17 C68 1.340(8) . ?
F7 C59 1.335(7) . ?
F5 C51 1.337(7) . ?
F18B C68 1.339(8) . ?
F20 C75 1.324(8) . ?
F16 C68 1.328(8) . ?
F9 C59 1.332(7) . ?
F12 C60 1.299(8) . ?
F8 C59 1.318(8) . ?
F0AA C60 1.302(8) . ?
C69 C70 1.401(8) . ?
C69 C74 1.405(8) . ?
C69 B1 1.630(9) . ?
F19 C75 1.323(10) . ?
C7AA C3AA 1.397(8) . ?
C7AA C6AA 1.397(8) . ?
C7AA C0AA 1.528(7) . ?
F11 C60 1.318(8) . ?
C53 C58 1.408(8) . ?
C53 C54 1.397(8) . ?
C53 B1 1.646(8) . ?
F18 C75 1.356(10) . ?
C58 H58 0.9500 . ?
C58 C57 1.396(7) . ?
C57 C56 1.372(8) . ?
C57 C60 1.482(9) . ?
C45 C46 1.414(7) . ?
C45 C50 1.380(8) . ?
C45 B1 1.649(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(9) . ?
C66 H66 0.9500 . ?
C66 C61 1.389(8) . ?
C66 C65 1.406(8) . ?
C26 C27 1.401(8) . ?
C26 C31 1.396(8) . ?
C61 C62 1.397(8) . ?
C61 B1 1.643(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(8) . ?
C32 C33 1.396(8) . ?
C32 C37 1.381(8) . ?
C65 C64 1.382(9) . ?
C65 C67 1.483(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C3AA C4AA 1.406(7) . ?
C38 C0AA 1.468(8) . ?
C6AA H6AA 0.9500 . ?
C6AA C6 1.392(8) . ?
C47 C46 1.384(8) . ?
C47 C51 1.499(8) . ?
C47 C48 1.375(9) . ?
C46 H46 0.9500 . ?
C4AA H4AA 0.9500 . ?
C4AA C5AA 1.374(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.382(8) . ?
F13A C67 1.369(15) . ?
C8 C0AA 1.503(8) . ?
C8 C8AA 1.399(8) . ?
C8 C2AA 1.401(8) . ?
C55 C56 1.387(8) . ?
C55 C59 1.496(9) . ?
C5AA H5AA 0.9500 . ?
C5AA C6 1.386(8) . ?
C64 H64 0.9500 . ?
C64 C63 1.374(9) . ?
C56 H56 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.389(8) . ?
F23A C76 1.414(11) . ?
F22B C76 1.51(2) . ?
C20B C21B 1.37(2) . ?
C20B C25B 1.403(19) . ?
F14A C67 1.412(17) . ?
C6 H6 0.9500 . ?
C14 C15 1.378(10) . ?
C14 C19 1.396(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(8) . ?
C73 C72 1.388(9) . ?
C73 C76 1.494(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.384(9) . ?
C8AA H8AA 0.9500 . ?
C8AA C1AA 1.376(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(9) . ?
C2AA C12 1.402(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(9) . ?
C30 H30 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.371(9) . ?
C63 C68 1.512(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C71 C72 1.381(9) . ?
C71 C75 1.496(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.401(9) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.39(2) . ?
C25A C20A 1.393(19) . ?
C22A H22A 0.9500 . ?
C22A C21B 1.41(2) . ?
C22A C23B 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(11) . ?
C67 F15B 1.496(14) . ?
C67 F13C 1.428(16) . ?
C67 F14C 1.331(13) . ?
C67 F14B 1.387(14) . ?
C67 F15C 1.368(15) . ?
C67 F13B 1.268(13) . ?
C67 F15A 1.150(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.370(10) . ?
C11 H11 0.9500 . ?
C11 C1AA 1.361(9) . ?
C11 C12 1.400(9) . ?
C21B H21B 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.406(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(10) . ?
C72 H72 0.9500 . ?
C1AA H1AA 0.9500 . ?
C12 H12 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.373(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(12) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.45(2) . ?
C49 C52A 1.727(19) . ?
C49 C52B 1.543(19) . ?
C23A H23A 0.9500 . ?
C23A C22B 1.39(2) . ?
F21A C76 1.411(13) . ?
C36 H36 0.9500 . ?
C76 F22A 1.123(15) . ?
C76 F23B 1.149(16) . ?
C76 F21B 1.398(14) . ?
C18 H18 0.9500 . ?
F3A C52A 1.181(18) . ?
C52A F2A 1.21(2) . ?
C52A F1A 1.44(2) . ?
F2B C52B 1.43(2) . ?
C78 C77 1.488(19) . ?
C78 C79 1.348(19) . ?
C78 F036 1.294(19) . ?
C77 H77 0.9500 . ?
C77 C79 1.417(19) 2_665 ?
F3B C52B 1.27(2) . ?
C79 C77 1.417(19) 2_665 ?
C79 H79 0.9500 . ?
F1B C52B 1.30(2) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.38(2) . ?
C20A C21A 1.418(19) . ?
C21A H21A 0.9500 . ?
C21A C22B 1.42(2) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.37(2) . ?
C24B H24B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 S1 97.37(6) . . ?
P4 Co1 S1 91.42(6) . . ?
P4 Co1 P1 104.03(6) . . ?
P2 Co1 S1 147.18(7) . . ?
P2 Co1 P1 108.84(7) . . ?
P2 Co1 P4 100.70(7) . . ?
C38 Co1 S1 47.59(17) . . ?
C38 Co1 P1 117.56(16) . . ?
C38 Co1 P4 122.43(17) . . ?
C38 Co1 P2 101.34(17) . . ?
C38 Co1 C0AA 43.2(2) . . ?
C0AA Co1 S1 76.38(18) . . ?
C0AA Co1 P1 85.49(16) . . ?
C0AA Co1 P4 165.53(19) . . ?
C0AA Co1 P2 86.13(18) . . ?
C38 S1 Co1 55.8(2) . . ?
C26 P1 Co1 124.15(19) . . ?
C26 P1 C32 100.0(3) . . ?
C32 P1 Co1 122.05(19) . . ?
C3AA P1 Co1 101.02(18) . . ?
C3AA P1 C26 106.2(3) . . ?
C3AA P1 C32 100.1(3) . . ?
C43 P4 Co1 114.2(2) . . ?
C42 P4 Co1 119.6(2) . . ?
C42 P4 C43 98.8(3) . . ?
C42 P4 C44 101.1(3) . . ?
C44 P4 Co1 119.6(2) . . ?
C44 P4 C43 99.9(3) . . ?
C20B P2 Co1 119.6(4) . . ?
C14 P2 Co1 120.5(2) . . ?
C14 P2 C20B 104.0(4) . . ?
C2AA P2 Co1 103.6(2) . . ?
C2AA P2 C20B 103.2(4) . . ?
C2AA P2 C14 103.5(3) . . ?
C20A P2 Co1 125.0(5) . . ?
C20A P2 C14 100.5(5) . . ?
C20A P2 C2AA 100.1(5) . . ?
C41 P3 C40 106.3(3) . . ?
C41 P3 C39 109.2(3) . . ?
C38 P3 C41 106.5(3) . . ?
C38 P3 C40 118.0(3) . . ?
C38 P3 C39 109.4(3) . . ?
C39 P3 C40 107.2(3) . . ?
C70 C69 C74 115.1(5) . . ?
C70 C69 B1 123.5(5) . . ?
C74 C69 B1 121.3(5) . . ?
C3AA C7AA C0AA 118.1(5) . . ?
C6AA C7AA C3AA 119.4(5) . . ?
C6AA C7AA C0AA 122.4(5) . . ?
C58 C53 B1 123.3(5) . . ?
C54 C53 C58 114.8(5) . . ?
C54 C53 B1 121.4(5) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 122.1(6) . . ?
C57 C58 H58 119.0 . . ?
C58 C57 C60 118.4(6) . . ?
C56 C57 C58 120.8(6) . . ?
C56 C57 C60 120.8(5) . . ?
C46 C45 B1 122.8(5) . . ?
C50 C45 C46 115.1(5) . . ?
C50 C45 B1 121.8(5) . . ?
C69 C70 H70 118.4 . . ?
C71 C70 C69 123.3(6) . . ?
C71 C70 H70 118.4 . . ?
C61 C66 H66 118.9 . . ?
C61 C66 C65 122.1(6) . . ?
C65 C66 H66 118.9 . . ?
C27 C26 P1 123.9(5) . . ?
C31 C26 P1 117.6(4) . . ?
C31 C26 C27 118.4(6) . . ?
C66 C61 C62 116.1(5) . . ?
C66 C61 B1 122.4(5) . . ?
C62 C61 B1 121.0(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C33 C32 P1 117.7(5) . . ?
C37 C32 P1 124.7(5) . . ?
C37 C32 C33 117.5(6) . . ?
C66 C65 C67 118.6(6) . . ?
C64 C65 C66 119.7(6) . . ?
C64 C65 C67 121.8(6) . . ?
C53 C54 H54 118.2 . . ?
C55 C54 C53 123.5(6) . . ?
C55 C54 H54 118.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 H28 119.7 . . ?
P3 C41 H41A 109.5 . . ?
P3 C41 H41B 109.5 . . ?
P3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7AA C3AA P1 114.7(4) . . ?
C7AA C3AA C4AA 119.3(5) . . ?
C4AA C3AA P1 125.7(5) . . ?
S1 C38 Co1 76.6(2) . . ?
S1 C38 P3 116.8(3) . . ?
P3 C38 Co1 137.1(3) . . ?
C0AA C38 Co1 71.2(3) . . ?
C0AA C38 S1 113.1(4) . . ?
C0AA C38 P3 126.9(4) . . ?
C7AA C6AA H6AA 119.9 . . ?
C6 C6AA C7AA 120.1(6) . . ?
C6 C6AA H6AA 119.9 . . ?
C46 C47 C51 119.9(5) . . ?
C48 C47 C46 121.5(6) . . ?
C48 C47 C51 118.5(5) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(5) . . ?
C47 C46 H46 119.0 . . ?
C3AA C4AA H4AA 119.6 . . ?
C5AA C4AA C3AA 120.8(6) . . ?
C5AA C4AA H4AA 119.6 . . ?
C69 C74 H74 118.9 . . ?
C73 C74 C69 122.3(6) . . ?
C73 C74 H74 118.9 . . ?
C8AA C8 C0AA 123.9(6) . . ?
C8AA C8 C2AA 118.9(6) . . ?
C2AA C8 C0AA 117.2(5) . . ?
C54 C55 C56 120.2(6) . . ?
C54 C55 C59 118.5(6) . . ?
C56 C55 C59 121.3(5) . . ?
C4AA C5AA H5AA 120.2 . . ?
C4AA C5AA C6 119.7(5) . . ?
C6 C5AA H5AA 120.2 . . ?
C65 C64 H64 120.3 . . ?
C63 C64 C65 119.5(6) . . ?
C63 C64 H64 120.3 . . ?
C57 C56 C55 118.7(5) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.4(6) . . ?
C63 C62 H62 118.8 . . ?
F4 C51 F6 105.7(5) . . ?
F4 C51 F5 107.9(5) . . ?
F4 C51 C47 113.6(5) . . ?
F6 C51 C47 111.6(5) . . ?
F5 C51 F6 104.9(5) . . ?
F5 C51 C47 112.6(5) . . ?
C7AA C0AA Co1 113.2(4) . . ?
C38 C0AA Co1 65.6(3) . . ?
C38 C0AA C7AA 120.1(5) . . ?
C38 C0AA C8 116.5(5) . . ?
C8 C0AA Co1 117.8(4) . . ?
C8 C0AA C7AA 114.7(5) . . ?
C21B C20B P2 121.9(12) . . ?
C21B C20B C25B 120.0(15) . . ?
C25B C20B P2 118.1(11) . . ?
C6AA C6 H6 119.8 . . ?
C5AA C6 C6AA 120.4(6) . . ?
C5AA C6 H6 119.8 . . ?
C15 C14 P2 118.8(5) . . ?
C15 C14 C19 118.6(6) . . ?
C19 C14 P2 122.6(6) . . ?
F12 C60 F0AA 106.9(6) . . ?
F12 C60 F11 102.1(7) . . ?
F12 C60 C57 113.5(6) . . ?
F0AA C60 F11 104.1(6) . . ?
F0AA C60 C57 115.6(7) . . ?
F11 C60 C57 113.4(5) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C74 C73 C72 120.6(6) . . ?
C74 C73 C76 118.3(6) . . ?
C72 C73 C76 121.1(6) . . ?
P3 C40 H40A 109.5 . . ?
P3 C40 H40B 109.5 . . ?
P3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C8 C8AA H8AA 119.5 . . ?
C1AA C8AA C8 121.1(6) . . ?
C1AA C8AA H8AA 119.5 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(7) . . ?
C16 C15 H15 119.1 . . ?
C8 C2AA P2 114.9(4) . . ?
C8 C2AA C12 119.2(6) . . ?
C12 C2AA P2 125.9(5) . . ?
F7 C59 C55 112.8(6) . . ?
F9 C59 F7 104.9(5) . . ?
F9 C59 C55 113.0(6) . . ?
F8 C59 F7 107.5(6) . . ?
F8 C59 F9 105.0(6) . . ?
F8 C59 C55 113.0(6) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(7) . . ?
C30 C29 H29 120.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.3(6) . . ?
C29 C30 H30 119.4 . . ?
P3 C39 H39A 109.5 . . ?
P3 C39 H39B 109.5 . . ?
P3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C64 C63 C62 120.2(6) . . ?
C64 C63 C68 119.3(6) . . ?
C62 C63 C68 120.4(7) . . ?
P4 C43 H43A 109.5 . . ?
P4 C43 H43B 109.5 . . ?
P4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C70 C71 C72 119.9(6) . . ?
C70 C71 C75 120.5(6) . . ?
C72 C71 C75 119.5(6) . . ?
P4 C42 H42A 109.5 . . ?
P4 C42 H42B 109.5 . . ?
P4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C50 H50 118.6 . . ?
C45 C50 C49 122.8(6) . . ?
C49 C50 H50 118.6 . . ?
C24A C25A H25A 119.1 . . ?
C24A C25A C20A 121.7(14) . . ?
C20A C25A H25A 119.1 . . ?
C21B C22A H22A 118.1 . . ?
C23B C22A H22A 118.1 . . ?
C23B C22A C21B 123.7(17) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(8) . . ?
C17 C16 H16 120.8 . . ?
C69 B1 C53 112.5(5) . . ?
C69 B1 C45 105.7(5) . . ?
C69 B1 C61 112.7(5) . . ?
C53 B1 C45 109.8(5) . . ?
C61 B1 C53 102.3(4) . . ?
C61 B1 C45 114.0(5) . . ?
C65 C67 F15B 111.1(6) . . ?
F13A C67 C65 107.4(9) . . ?
F14A C67 C65 101.9(9) . . ?
F14A C67 F13C 96.7(11) . . ?
F13C C67 C65 106.2(9) . . ?
F14C C67 C65 118.6(7) . . ?
F14C C67 F13A 111.0(9) . . ?
F14C C67 F15C 107.9(11) . . ?
F14B C67 C65 114.5(8) . . ?
F14B C67 F15B 101.6(11) . . ?
F15C C67 C65 110.2(8) . . ?
F15C C67 F13A 100.1(11) . . ?
F13B C67 C65 125.5(10) . . ?
F13B C67 F15B 99.5(9) . . ?
F13B C67 F14B 101.3(10) . . ?
F15A C67 C65 117.5(9) . . ?
F15A C67 F14A 114.7(14) . . ?
F15A C67 F13C 116.9(12) . . ?
P4 C44 H44A 109.5 . . ?
P4 C44 H44B 109.5 . . ?
P4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C1AA C11 H11 119.7 . . ?
C1AA C11 C12 120.5(6) . . ?
C12 C11 H11 119.7 . . ?
C20B C21B C22A 118.8(14) . . ?
C20B C21B H21B 120.6 . . ?
C22A C21B H21B 120.6 . . ?
C32 C37 H37 119.6 . . ?
C32 C37 C36 120.8(7) . . ?
C36 C37 H37 119.6 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C73 C72 H72 120.6 . . ?
C71 C72 C73 118.8(6) . . ?
C71 C72 H72 120.6 . . ?
C8AA C1AA H1AA 119.9 . . ?
C11 C1AA C8AA 120.1(6) . . ?
C11 C1AA H1AA 119.9 . . ?
C2AA C12 H12 120.1 . . ?
C11 C12 C2AA 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
F17 C68 C63 112.3(6) . . ?
F18B C68 F17 107.3(5) . . ?
F18B C68 C63 112.2(7) . . ?
F16 C68 F17 106.8(7) . . ?
F16 C68 F18B 106.8(6) . . ?
F16 C68 C63 111.1(5) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 117.9(6) . . ?
C49 C48 H48 121.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C25A C24A H24A 119.9 . . ?
C25A C24A C23A 120.2(14) . . ?
C23A C24A H24A 119.9 . . ?
C50 C49 C52A 118.4(8) . . ?
C50 C49 C52B 118.8(8) . . ?
C48 C49 C50 120.7(6) . . ?
C48 C49 C52A 117.4(8) . . ?
C48 C49 C52B 119.0(8) . . ?
C24A C23A H23A 121.1 . . ?
C22B C23A C24A 117.9(14) . . ?
C22B C23A H23A 121.1 . . ?
F20 C75 F18 105.1(8) . . ?
F20 C75 C71 113.4(6) . . ?
F19 C75 F20 106.8(7) . . ?
F19 C75 F18 106.9(7) . . ?
F19 C75 C71 112.3(8) . . ?
F18 C75 C71 111.8(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
F23A C76 C73 109.0(7) . . ?
C73 C76 F22B 114.0(10) . . ?
F21A C76 F23A 97.1(11) . . ?
F21A C76 C73 109.1(9) . . ?
F22A C76 F23A 111.1(12) . . ?
F22A C76 C73 115.8(11) . . ?
F22A C76 F21A 113.2(11) . . ?
F23B C76 F22B 104.0(12) . . ?
F23B C76 C73 118.8(13) . . ?
F23B C76 F21B 111.6(13) . . ?
F21B C76 F22B 89.2(14) . . ?
F21B C76 C73 114.8(7) . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
F3A C52A C49 113.8(13) . . ?
F3A C52A F2A 115.2(18) . . ?
F3A C52A F1A 109.5(16) . . ?
F2A C52A C49 111.7(13) . . ?
F2A C52A F1A 114.0(18) . . ?
F1A C52A C49 90.0(13) . . ?
C79 C78 C77 126.8(16) . . ?
F036 C78 C77 124.1(19) . . ?
F036 C78 C79 109(2) . . ?
C78 C77 H77 118.9 . . ?
C79 C77 C78 122.3(14) 2_665 . ?
C79 C77 H77 118.9 2_665 . ?
C78 C79 C77 110.8(17) . 2_665 ?
C78 C79 H79 124.6 . . ?
C77 C79 H79 124.6 2_665 . ?
F2B C52B C49 116.3(12) . . ?
F3B C52B C49 111.2(16) . . ?
F3B C52B F2B 91.3(14) . . ?
F3B C52B F1B 116.4(15) . . ?
F1B C52B C49 116.8(13) . . ?
F1B C52B F2B 101.8(17) . . ?
C20B C25B H25B 121.5 . . ?
C24B C25B C20B 117.1(14) . . ?
C24B C25B H25B 121.5 . . ?
C25A C20A P2 121.1(11) . . ?
C25A C20A C21A 119.0(14) . . ?
C21A C20A P2 119.8(11) . . ?
C20A C21A H21A 120.1 . . ?
C20A C21A C22B 119.7(13) . . ?
C22B C21A H21A 120.1 . . ?
C23A C22B C21A 121.4(14) . . ?
C23A C22B H22B 119.3 . . ?
C21A C22B H22B 119.3 . . ?
C22A C23B H23B 122.7 . . ?
C22A C23B C24B 114.6(17) . . ?
C24B C23B H23B 122.7 . . ?
C25B C24B H24B 117.1 . . ?
C23B C24B C25B 125.9(16) . . ?
C23B C24B H24B 117.1 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1848396'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H42 Co O P3, C32 H12 B F24'
_chemical_formula_sum            'C79 H54 B Co F24 O P3'
_chemical_formula_weight         1637.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.3130(10)
_cell_length_b                   28.967(2)
_cell_length_c                   18.3198(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.992(5)
_cell_angle_gamma                90
_cell_volume                     7336.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.93
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0822 after correction.
The Ratio of minimum to maximum transmission is 0.6510.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2343
_diffrn_reflns_av_unetI/netI     0.2021
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50478
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5471
_reflns_number_total             12715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F23A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: F22B(0.6) F22A(0.4) F23B(0.6) F23A(0.4) F21A(0.4) F21B(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 C77(H77), C65(H65), C11(H11), C13(H13), C69(H69), C53(H53), C44(H44),
 C49(H49), C61(H61), C28(H28), C34(H34), C10(H10), C67(H67), C24(H24), C73(H73),
  C26(H26), C17(H17), C7(H7), C25(H25), C35(H35), C36(H36), C4(H4), C51(H51),
 C57(H57), C6(H6), C75(H75), C20(H20), C5(H5), C23(H23), C22(H22), C32(H32),
 C30(H30), C40(H40), C59(H59), C12(H12), C29(H29), C37(H37), C38(H38), C31(H31),
  C16(H16), C42(H42), C18(H18), C43(H43), C41(H41), C19(H19)
4.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55465(10) 0.71826(4) 0.55584(6) 0.0298(3) Uani 1 1 d . . . . .
P2 P 0.48012(16) 0.71509(7) 0.43465(10) 0.0300(5) Uani 1 1 d . . . . .
P1 P 0.70836(17) 0.69294(7) 0.56504(10) 0.0319(5) Uani 1 1 d . . . . .
P3 P 0.48910(17) 0.65779(7) 0.60005(10) 0.0319(5) Uani 1 1 d . . . . .
F18 F 0.5183(4) 0.65830(16) 0.9355(2) 0.0464(13) Uani 1 1 d . . . . .
F20 F 0.4347(4) 0.38936(15) 0.9098(2) 0.0477(14) Uani 1 1 d . . . . .
F1 F 0.4167(4) 0.48561(18) 0.5342(2) 0.0480(14) Uani 1 1 d . . . . .
F19 F 0.4286(4) 0.43944(16) 0.9943(2) 0.0449(13) Uani 1 1 d . . . . .
F16 F 0.4000(4) 0.68141(17) 0.9793(2) 0.0488(14) Uani 1 1 d . . . . .
F11 F 0.2152(4) 0.56005(17) 1.0197(2) 0.0474(14) Uani 1 1 d . . . . .
F12 F 0.1321(4) 0.49994(16) 1.0328(2) 0.0493(14) Uani 1 1 d . . . . .
F17 F 0.4638(4) 0.72753(15) 0.9137(2) 0.0464(13) Uani 1 1 d . . . . .
F3 F 0.2954(4) 0.47847(17) 0.4378(2) 0.0494(14) Uani 1 1 d . . . . .
F14 F 0.1631(4) 0.75455(17) 0.7128(2) 0.0532(15) Uani 1 1 d . . . . .
F2 F 0.3691(4) 0.54273(16) 0.4598(2) 0.0474(13) Uani 1 1 d . . . . .
F10 F 0.0602(4) 0.56285(18) 0.9906(3) 0.0498(14) Uani 1 1 d . . . . .
F21 F 0.5664(4) 0.41763(19) 0.9811(3) 0.0549(15) Uani 1 1 d . . . . .
F13 F 0.1065(4) 0.69999(18) 0.6354(3) 0.0551(14) Uani 1 1 d . . . . .
O1 O 0.5576(4) 0.76079(18) 0.6391(3) 0.0358(14) Uani 1 1 d . . . . .
F15 F 0.2379(4) 0.73382(18) 0.6325(3) 0.0535(15) Uani 1 1 d . . . . .
F6 F -0.0499(4) 0.5551(2) 0.5411(3) 0.0630(16) Uani 1 1 d . . . . .
F5 F -0.0143(4) 0.5537(2) 0.4350(2) 0.0637(17) Uani 1 1 d . . . . .
F9 F -0.0631(5) 0.4207(2) 0.8082(3) 0.0728(19) Uani 1 1 d . . . . .
F8 F 0.0224(4) 0.4052(2) 0.7324(3) 0.0742(19) Uani 1 1 d . . . . .
F7 F -0.0827(5) 0.4592(2) 0.7048(3) 0.0777(19) Uani 1 1 d . . . . .
F4 F 0.0141(5) 0.6141(2) 0.5054(4) 0.087(2) Uani 1 1 d . . . . .
C3 C 0.5877(6) 0.7943(3) 0.4527(4) 0.0274(18) Uani 1 1 d . . . . .
C9 C 0.7153(5) 0.7857(3) 0.5785(3) 0.0220(16) Uani 1 1 d . . . . .
C77 C 0.4626(5) 0.5350(3) 0.7813(4) 0.0266(17) Uani 1 1 d . . . . .
H77 H 0.4608 0.5588 0.7454 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4531(6) 0.8177(3) 0.5641(4) 0.0280(18) Uani 1 1 d . . . . .
C56 C 0.1913(6) 0.5263(3) 0.7949(4) 0.0294(19) Uani 1 1 d . . . . .
C60 C 0.1304(6) 0.5210(3) 0.9082(4) 0.033(2) Uani 1 1 d . . . . .
C64 C 0.2879(6) 0.6023(3) 0.7695(4) 0.0301(19) Uani 1 1 d . . . . .
C65 C 0.2354(6) 0.6359(3) 0.7200(4) 0.0312(19) Uani 1 1 d . . . . .
H65 H 0.1912 0.6259 0.6747 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8541(6) 0.8319(3) 0.6406(4) 0.0316(19) Uani 1 1 d . . . . .
H11 H 0.8813 0.8609 0.6592 0.038 Uiso 1 1 calc R . . . .
C72 C 0.3752(6) 0.5201(3) 0.7949(4) 0.0280(18) Uani 1 1 d . . . . .
C1 C 0.6102(6) 0.7815(3) 0.5353(3) 0.0295(18) Uani 1 1 d . . . . .
C13 C 0.8728(6) 0.7504(3) 0.6232(4) 0.0324(19) Uani 1 1 d . . . . .
H13 H 0.9128 0.7238 0.6297 0.039 Uiso 1 1 calc R . . . .
C69 C 0.3530(6) 0.6199(3) 0.8340(4) 0.0298(19) Uani 1 1 d . . . . .
H69 H 0.3902 0.5987 0.8694 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5394(6) 0.7879(3) 0.5788(4) 0.034(2) Uani 1 1 d . . . . .
C50 C 0.2701(6) 0.5220(3) 0.5398(4) 0.0293(18) Uani 1 1 d . . . . .
C53 C 0.1474(6) 0.5505(3) 0.6222(4) 0.0326(19) Uani 1 1 d . . . . .
H53 H 0.1022 0.5593 0.6495 0.039 Uiso 1 1 calc R . . . .
C44 C 0.2980(6) 0.7047(3) 0.3291(4) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.3314 0.6896 0.2973 0.039 Uiso 1 1 calc R . . . .
C49 C 0.3016(6) 0.5228(3) 0.6192(4) 0.0312(19) Uani 1 1 d . . . . .
H49 H 0.3654 0.5130 0.6435 0.037 Uiso 1 1 calc R . . . .
C61 C 0.1936(6) 0.5395(3) 0.8694(4) 0.034(2) Uani 1 1 d . . . . .
H61 H 0.2398 0.5617 0.8941 0.040 Uiso 1 1 calc R . . . .
C33 C 0.5075(6) 0.6688(3) 0.3757(4) 0.0295(18) Uani 1 1 d . . . . .
C28 C 0.7538(6) 0.6730(3) 0.7173(4) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.7181 0.7003 0.7195 0.040 Uiso 1 1 calc R . . . .
C68 C 0.3660(6) 0.6668(3) 0.8490(4) 0.0296(19) Uani 1 1 d . . . . .
C34 C 0.5655(6) 0.6746(3) 0.3264(4) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.5937 0.7039 0.3227 0.040 Uiso 1 1 calc R . . . .
C8 C 0.5227(6) 0.7676(3) 0.3989(4) 0.0281(18) Uani 1 1 d . . . . .
C10 C 0.7559(6) 0.8283(3) 0.6062(4) 0.0312(19) Uani 1 1 d . . . . .
H10 H 0.7159 0.8548 0.6014 0.037 Uiso 1 1 calc R . . . .
C67 C 0.3129(6) 0.6995(3) 0.7999(4) 0.0327(19) Uani 1 1 d . . . . .
H67 H 0.3217 0.7316 0.8099 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8179(6) 0.6282(3) 0.3722(4) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.8414 0.6145 0.3332 0.045 Uiso 1 1 calc R . . . .
C73 C 0.3837(6) 0.4849(3) 0.8483(4) 0.0307(19) Uani 1 1 d . . . . .
H73 H 0.3268 0.4733 0.8593 0.037 Uiso 1 1 calc R . . . .
C26 C 0.7275(6) 0.6222(3) 0.4658(4) 0.0322(19) Uani 1 1 d . . . . .
H26 H 0.6893 0.6042 0.4905 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7499(6) 0.6681(3) 0.4881(4) 0.0319(19) Uani 1 1 d . . . . .
C17 C 0.3524(6) 0.8794(3) 0.4984(5) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.3387 0.9023 0.4600 0.049 Uiso 1 1 calc R . . . .
C74 C 0.4733(6) 0.4662(3) 0.8863(4) 0.0318(19) Uani 1 1 d . . . . .
C7 C 0.4927(6) 0.7812(3) 0.3240(4) 0.0319(19) Uani 1 1 d . . . . .
H7 H 0.4445 0.7641 0.2891 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7606(6) 0.6031(3) 0.4079(4) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.7437 0.5722 0.3925 0.041 Uiso 1 1 calc R . . . .
C78 C 0.4764(7) 0.4282(3) 0.9435(4) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.5831(7) 0.6381(3) 0.2825(4) 0.039(2) Uani 1 1 d . . . . .
H35 H 0.6242 0.6422 0.2498 0.047 Uiso 1 1 calc R . . . .
C36 C 0.5394(6) 0.5954(3) 0.2870(4) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.5491 0.5707 0.2556 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7734(6) 0.7467(3) 0.5887(4) 0.0321(19) Uani 1 1 d . . . . .
C66 C 0.2454(6) 0.6830(3) 0.7347(4) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.6300(6) 0.8326(3) 0.4265(4) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.6779 0.8500 0.4612 0.041 Uiso 1 1 calc R . . . .
C48 C 0.2402(6) 0.5379(3) 0.6632(4) 0.0321(19) Uani 1 1 d . . . . .
C51 C 0.1779(6) 0.5368(3) 0.5013(4) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.1581 0.5369 0.4476 0.044 Uiso 1 1 calc R . . . .
C57 C 0.1207(6) 0.4936(3) 0.7630(4) 0.035(2) Uani 1 1 d . . . . .
H57 H 0.1151 0.4837 0.7126 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5334(6) 0.8200(3) 0.3001(4) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.5138 0.8292 0.2486 0.040 Uiso 1 1 calc R . . . .
C75 C 0.5582(7) 0.4818(3) 0.8715(4) 0.037(2) Uani 1 1 d . . . . .
H75 H 0.6191 0.4692 0.8972 0.045 Uiso 1 1 calc R . . . .
C39 C 0.3504(6) 0.7197(3) 0.4009(4) 0.0314(19) Uani 1 1 d . . . . .
C71 C 0.4361(6) 0.6829(3) 0.9190(4) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.3605(6) 0.6487(3) 0.5635(4) 0.037(2) Uani 1 1 d . . . . .
H47A H 0.3258 0.6769 0.5701 0.055 Uiso 1 1 calc GR . . . .
H47B H 0.3398 0.6232 0.5908 0.055 Uiso 1 1 calc GR . . . .
H47C H 0.3463 0.6411 0.5096 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.3898(7) 0.8125(3) 0.6106(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.4017 0.7896 0.6491 0.050 Uiso 1 1 calc R . . . .
C5 C 0.6032(6) 0.8454(3) 0.3517(4) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.6323 0.8715 0.3351 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8410(7) 0.6737(3) 0.3936(4) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.8802 0.6912 0.3690 0.045 Uiso 1 1 calc R . . . .
C22 C 0.8070(6) 0.6939(3) 0.4511(4) 0.0341(19) Uani 1 1 d . . . . .
H22 H 0.8225 0.7251 0.4651 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8183(6) 0.6179(3) 0.6461(4) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.8265 0.6068 0.5993 0.045 Uiso 1 1 calc R . . . .
C70 C 0.1889(7) 0.7174(3) 0.6790(4) 0.036(2) Uani 1 1 d . . . . .
C30 C 0.8446(7) 0.6088(3) 0.7816(4) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.8696 0.5917 0.8266 0.052 Uiso 1 1 calc R . . . .
C27 C 0.7657(6) 0.6578(3) 0.6476(4) 0.034(2) Uani 1 1 d . . . . .
C40 C 0.2980(6) 0.7415(3) 0.4458(4) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.3306 0.7518 0.4950 0.046 Uiso 1 1 calc R . . . .
C59 C 0.0623(7) 0.4881(3) 0.8746(4) 0.038(2) Uani 1 1 d . . . . .
H59 H 0.0197 0.4751 0.9010 0.045 Uiso 1 1 calc R . . . .
C12 C 0.9121(6) 0.7932(3) 0.6477(4) 0.0317(19) Uani 1 1 d . . . . .
H12 H 0.9797 0.7959 0.6696 0.038 Uiso 1 1 calc R . . . .
C58 C 0.0586(7) 0.4752(3) 0.8019(4) 0.041(2) Uani 1 1 d . . . . .
C46 C 0.5380(6) 0.6012(3) 0.5922(4) 0.036(2) Uani 1 1 d . . . . .
H46A H 0.5301 0.5937 0.5388 0.053 Uiso 1 1 calc GR . . . .
H46B H 0.5036 0.5783 0.6149 0.053 Uiso 1 1 calc GR . . . .
H46C H 0.6069 0.6008 0.6187 0.053 Uiso 1 1 calc GR . . . .
C76 C 0.5515(6) 0.5162(3) 0.8186(4) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.7931(7) 0.6488(3) 0.7827(4) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.7846 0.6599 0.8293 0.049 Uiso 1 1 calc R . . . .
C55 C 0.0182(7) 0.5688(3) 0.5050(4) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.4827(6) 0.5887(3) 0.3363(4) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.4551 0.5592 0.3403 0.046 Uiso 1 1 calc R . . . .
C79 C 0.6427(8) 0.5345(3) 0.8025(5) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.4659(7) 0.6258(3) 0.3807(4) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.4260 0.6215 0.4143 0.046 Uiso 1 1 calc R . . . .
C45 C 0.4986(7) 0.6651(3) 0.7006(4) 0.040(2) Uani 1 1 d . . . . .
H45A H 0.5659 0.6603 0.7293 0.060 Uiso 1 1 calc GR . . . .
H45B H 0.4570 0.6425 0.7166 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.4782 0.6963 0.7098 0.060 Uiso 1 1 calc GR . . . .
C54 C 0.3353(7) 0.5071(3) 0.4934(4) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.8595(7) 0.5937(3) 0.7127(4) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.8977 0.5671 0.7113 0.050 Uiso 1 1 calc R . . . .
C52 C 0.1167(6) 0.5511(3) 0.5427(4) 0.036(2) Uani 1 1 d . . . . .
C63 C 0.1339(7) 0.5358(3) 0.9872(4) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.4344(6) 0.8519(3) 0.5084(4) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.4776 0.8564 0.4775 0.044 Uiso 1 1 calc R . . . .
C80 C -0.0140(8) 0.4395(4) 0.7629(5) 0.052(3) Uani 1 1 d . . . . .
C42 C 0.1497(7) 0.7332(3) 0.3482(5) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.0819 0.7379 0.3307 0.057 Uiso 1 1 calc R . . . .
C18 C 0.2916(8) 0.8734(3) 0.5442(5) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.2354 0.8921 0.5369 0.066 Uiso 1 1 calc R . . . .
C43 C 0.1983(7) 0.7112(3) 0.3030(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.1646 0.7005 0.2543 0.052 Uiso 1 1 calc R . . . .
F22B F 0.7085(10) 0.5009(4) 0.8068(10) 0.081(5) Uani 0.6 1 d . . P A 1
C41 C 0.1985(7) 0.7485(3) 0.4192(5) 0.047(2) Uani 1 1 d . . . . .
H41 H 0.1642 0.7638 0.4501 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3099(7) 0.8410(3) 0.6001(5) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.2675 0.8380 0.6320 0.064 Uiso 1 1 calc R . . . .
F22A F 0.6490(13) 0.5182(8) 0.7309(9) 0.071(5) Uani 0.4 1 d . U P A 2
B1 B 0.2755(7) 0.5458(3) 0.7548(4) 0.033(2) Uani 1 1 d . . . . .
F23B F 0.6902(11) 0.5626(7) 0.8602(8) 0.096(5) Uani 0.6 1 d . . P A 1
F23A F 0.7191(13) 0.5256(9) 0.8487(13) 0.071(6) Uani 0.4 1 d . U P A 2
F21A F 0.6381(13) 0.5810(5) 0.7915(14) 0.072(5) Uani 0.4 1 d . U P A 2
F21B F 0.6340(8) 0.5566(7) 0.7429(7) 0.079(4) Uani 0.6 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.202(2) . ?
Co1 P1 2.284(3) . ?
Co1 P3 2.236(2) . ?
Co1 O1 1.953(5) . ?
Co1 C1 2.071(8) . ?
Co1 C2 2.083(8) . ?
P2 C33 1.825(7) . ?
P2 C8 1.821(8) . ?
P2 C39 1.804(9) . ?
P1 C21 1.814(7) . ?
P1 C14 1.809(8) . ?
P1 C27 1.832(8) . ?
P3 C47 1.807(9) . ?
P3 C46 1.803(8) . ?
P3 C45 1.823(7) . ?
F18 C71 1.341(9) . ?
F20 C78 1.346(9) . ?
F1 C54 1.361(10) . ?
F19 C78 1.329(8) . ?
F16 C71 1.336(8) . ?
F11 C63 1.358(10) . ?
F12 C63 1.338(9) . ?
F17 C71 1.362(9) . ?
F3 C54 1.323(8) . ?
F14 C70 1.338(9) . ?
F2 C54 1.355(8) . ?
F10 C63 1.328(10) . ?
F21 C78 1.330(9) . ?
F13 C70 1.341(10) . ?
O1 C2 1.325(9) . ?
F15 C70 1.325(8) . ?
F6 C55 1.372(10) . ?
F5 C55 1.320(9) . ?
F9 C80 1.334(9) . ?
F8 C80 1.312(11) . ?
F7 C80 1.372(11) . ?
F4 C55 1.312(10) . ?
C3 C1 1.510(9) . ?
C3 C8 1.401(10) . ?
C3 C4 1.405(10) . ?
C9 C1 1.512(10) . ?
C9 C10 1.401(10) . ?
C9 C14 1.385(10) . ?
C77 H77 0.9500 . ?
C77 C72 1.404(10) . ?
C77 C76 1.390(11) . ?
C15 C2 1.474(11) . ?
C15 C20 1.403(10) . ?
C15 C16 1.399(10) . ?
C56 C61 1.410(9) . ?
C56 C57 1.399(11) . ?
C56 B1 1.663(12) . ?
C60 C61 1.393(10) . ?
C60 C59 1.388(11) . ?
C60 C63 1.497(10) . ?
C64 C65 1.406(10) . ?
C64 C69 1.399(10) . ?
C64 B1 1.662(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(11) . ?
C11 C12 1.382(10) . ?
C72 C73 1.396(10) . ?
C72 B1 1.608(12) . ?
C1 C2 1.455(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(11) . ?
C13 C12 1.386(11) . ?
C69 H69 0.9500 . ?
C69 C68 1.391(10) . ?
C50 C49 1.407(9) . ?
C50 C51 1.393(11) . ?
C50 C54 1.479(10) . ?
C53 H53 0.9500 . ?
C53 C48 1.396(11) . ?
C53 C52 1.407(10) . ?
C44 H44 0.9500 . ?
C44 C39 1.404(10) . ?
C44 C43 1.395(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.407(10) . ?
C61 H61 0.9500 . ?
C33 C34 1.385(10) . ?
C33 C38 1.396(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.402(10) . ?
C28 C29 1.375(10) . ?
C68 C67 1.388(10) . ?
C68 C71 1.484(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(10) . ?
C8 C7 1.386(10) . ?
C10 H10 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.412(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(11) . ?
C24 C23 1.390(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.401(11) . ?
C26 H26 0.9500 . ?
C26 C21 1.403(11) . ?
C26 C25 1.384(10) . ?
C21 C22 1.405(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(11) . ?
C17 C18 1.367(11) . ?
C74 C78 1.513(10) . ?
C74 C75 1.387(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(10) . ?
C25 H25 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.398(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(11) . ?
C66 C70 1.504(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(10) . ?
C48 B1 1.639(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.364(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(10) . ?
C39 C40 1.399(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.383(12) . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.398(10) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C32 C27 1.385(11) . ?
C32 C31 1.397(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.376(12) . ?
C30 C31 1.403(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(12) . ?
C59 H59 0.9500 . ?
C59 C58 1.370(10) . ?
C12 H12 0.9500 . ?
C58 C80 1.508(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C76 C79 1.506(12) . ?
C29 H29 0.9500 . ?
C55 C52 1.491(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(10) . ?
C79 F22B 1.343(15) . ?
C79 F22A 1.420(18) . ?
C79 F23B 1.368(15) . ?
C79 F23A 1.224(18) . ?
C79 F21A 1.362(18) . ?
C79 F21B 1.246(12) . ?
C38 H38 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C31 H31 0.9500 . ?
C16 H16 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.369(11) . ?
C42 C41 1.381(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(12) . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 P1 105.49(8) . . ?
P2 Co1 P3 101.14(9) . . ?
P3 Co1 P1 102.01(9) . . ?
O1 Co1 P2 136.12(18) . . ?
O1 Co1 P1 108.64(19) . . ?
O1 Co1 P3 97.88(16) . . ?
O1 Co1 C1 69.7(2) . . ?
O1 Co1 C2 38.2(2) . . ?
C1 Co1 P2 87.8(2) . . ?
C1 Co1 P1 83.7(2) . . ?
C1 Co1 P3 167.50(19) . . ?
C1 Co1 C2 41.0(3) . . ?
C2 Co1 P2 101.3(2) . . ?
C2 Co1 P1 116.5(3) . . ?
C2 Co1 P3 127.6(2) . . ?
C33 P2 Co1 120.3(3) . . ?
C8 P2 Co1 102.0(2) . . ?
C8 P2 C33 104.9(3) . . ?
C39 P2 Co1 122.0(2) . . ?
C39 P2 C33 102.2(4) . . ?
C39 P2 C8 103.0(4) . . ?
C21 P1 Co1 125.0(3) . . ?
C21 P1 C27 104.7(4) . . ?
C14 P1 Co1 99.6(3) . . ?
C14 P1 C21 106.0(4) . . ?
C14 P1 C27 100.8(4) . . ?
C27 P1 Co1 117.2(3) . . ?
C47 P3 Co1 117.5(3) . . ?
C47 P3 C45 101.2(4) . . ?
C46 P3 Co1 118.4(3) . . ?
C46 P3 C47 102.5(4) . . ?
C46 P3 C45 104.9(4) . . ?
C45 P3 Co1 110.3(3) . . ?
C2 O1 Co1 76.2(4) . . ?
C8 C3 C1 120.0(7) . . ?
C8 C3 C4 117.6(6) . . ?
C4 C3 C1 122.4(7) . . ?
C10 C9 C1 121.5(7) . . ?
C14 C9 C1 119.1(7) . . ?
C14 C9 C10 119.4(7) . . ?
C72 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C72 122.4(7) . . ?
C20 C15 C2 118.0(7) . . ?
C16 C15 C2 122.8(7) . . ?
C16 C15 C20 119.2(7) . . ?
C61 C56 B1 119.9(7) . . ?
C57 C56 C61 114.9(7) . . ?
C57 C56 B1 124.9(6) . . ?
C61 C60 C63 121.3(8) . . ?
C59 C60 C61 120.7(7) . . ?
C59 C60 C63 118.0(7) . . ?
C65 C64 B1 124.1(7) . . ?
C69 C64 C65 114.9(7) . . ?
C69 C64 B1 121.0(7) . . ?
C64 C65 H65 118.6 . . ?
C66 C65 C64 122.9(7) . . ?
C66 C65 H65 118.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.5(8) . . ?
C77 C72 B1 120.2(7) . . ?
C73 C72 C77 115.4(7) . . ?
C73 C72 B1 124.3(7) . . ?
C3 C1 Co1 114.0(5) . . ?
C3 C1 C9 115.5(6) . . ?
C9 C1 Co1 110.6(5) . . ?
C2 C1 Co1 69.9(4) . . ?
C2 C1 C3 121.4(7) . . ?
C2 C1 C9 116.3(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(8) . . ?
C64 C69 H69 118.4 . . ?
C68 C69 C64 123.2(7) . . ?
C68 C69 H69 118.4 . . ?
O1 C2 Co1 65.6(4) . . ?
O1 C2 C15 118.2(6) . . ?
O1 C2 C1 111.6(7) . . ?
C15 C2 Co1 131.0(6) . . ?
C1 C2 Co1 69.1(4) . . ?
C1 C2 C15 130.1(6) . . ?
C49 C50 C54 121.2(8) . . ?
C51 C50 C49 121.7(7) . . ?
C51 C50 C54 117.1(6) . . ?
C48 C53 H53 118.0 . . ?
C48 C53 C52 124.0(7) . . ?
C52 C53 H53 118.0 . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C39 122.0(7) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 C50 121.2(8) . . ?
C48 C49 H49 119.4 . . ?
C56 C61 H61 118.8 . . ?
C60 C61 C56 122.3(8) . . ?
C60 C61 H61 118.8 . . ?
C34 C33 P2 123.6(6) . . ?
C34 C33 C38 119.1(7) . . ?
C38 C33 P2 117.2(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(8) . . ?
C69 C68 C71 120.2(7) . . ?
C67 C68 C69 121.1(7) . . ?
C67 C68 C71 118.7(7) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.1(8) . . ?
C35 C34 H34 119.5 . . ?
C3 C8 P2 115.6(5) . . ?
C7 C8 P2 123.2(6) . . ?
C7 C8 C3 121.2(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C68 C67 H67 121.4 . . ?
C68 C67 C66 117.2(8) . . ?
C66 C67 H67 121.4 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.5(7) . . ?
C23 C24 H24 120.3 . . ?
C72 C73 H73 118.9 . . ?
C72 C73 C74 122.2(7) . . ?
C74 C73 H73 118.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.2(7) . . ?
C26 C21 P1 120.4(6) . . ?
C26 C21 C22 118.7(7) . . ?
C22 C21 P1 120.9(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(8) . . ?
C73 C74 C78 119.0(7) . . ?
C75 C74 C73 120.9(7) . . ?
C75 C74 C78 120.2(8) . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.7(7) . . ?
C6 C7 H7 120.1 . . ?
C24 C25 C26 121.1(8) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
F20 C78 C74 111.2(6) . . ?
F19 C78 F20 106.2(7) . . ?
F19 C78 F21 107.4(6) . . ?
F19 C78 C74 112.2(7) . . ?
F21 C78 F20 107.5(7) . . ?
F21 C78 C74 112.1(7) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(7) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.6 . . ?
C9 C14 P1 114.6(6) . . ?
C9 C14 C13 120.1(7) . . ?
C13 C14 P1 124.9(6) . . ?
C65 C66 C67 120.6(7) . . ?
C65 C66 C70 120.6(7) . . ?
C67 C66 C70 118.6(7) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C53 C48 C49 114.9(7) . . ?
C53 C48 B1 120.9(7) . . ?
C49 C48 B1 123.9(7) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.2(7) . . ?
C52 C51 H51 120.9 . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.5(7) . . ?
C58 C57 H57 118.8 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C74 C75 H75 121.0 . . ?
C76 C75 C74 117.9(8) . . ?
C76 C75 H75 121.0 . . ?
C44 C39 P2 123.5(6) . . ?
C40 C39 P2 119.5(6) . . ?
C40 C39 C44 116.9(8) . . ?
F18 C71 F17 105.5(7) . . ?
F18 C71 C68 112.7(6) . . ?
F16 C71 F18 107.4(6) . . ?
F16 C71 F17 105.7(6) . . ?
F16 C71 C68 112.6(7) . . ?
F17 C71 C68 112.4(6) . . ?
P3 C47 H47A 109.5 . . ?
P3 C47 H47B 109.5 . . ?
P3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.4(8) . . ?
C19 C20 H20 120.3 . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.3(7) . . ?
C22 C23 H23 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 119.9 . . ?
C27 C32 H32 119.7 . . ?
C27 C32 C31 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
F14 C70 F13 105.8(7) . . ?
F14 C70 C66 112.6(6) . . ?
F13 C70 C66 112.9(7) . . ?
F15 C70 F14 105.4(7) . . ?
F15 C70 F13 106.3(6) . . ?
F15 C70 C66 113.1(7) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(8) . . ?
C31 C30 H30 120.6 . . ?
C28 C27 P1 116.4(6) . . ?
C32 C27 P1 125.3(5) . . ?
C32 C27 C28 118.3(7) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(8) . . ?
C41 C40 H40 119.5 . . ?
C60 C59 H59 121.1 . . ?
C58 C59 C60 117.7(8) . . ?
C58 C59 H59 121.1 . . ?
C11 C12 C13 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C57 C58 C80 118.4(7) . . ?
C59 C58 C57 121.8(8) . . ?
C59 C58 C80 119.8(8) . . ?
P3 C46 H46A 109.5 . . ?
P3 C46 H46B 109.5 . . ?
P3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C77 C76 C79 119.7(7) . . ?
C75 C76 C77 121.2(8) . . ?
C75 C76 C79 119.0(8) . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
F6 C55 C52 112.3(7) . . ?
F5 C55 F6 104.8(8) . . ?
F5 C55 C52 113.0(7) . . ?
F4 C55 F6 104.3(7) . . ?
F4 C55 F5 109.5(7) . . ?
F4 C55 C52 112.4(8) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(8) . . ?
C38 C37 H37 120.3 . . ?
F22B C79 C76 111.4(9) . . ?
F22B C79 F23B 100.7(12) . . ?
F22A C79 C76 109.2(10) . . ?
F23B C79 C76 110.0(8) . . ?
F23A C79 C76 117.2(11) . . ?
F23A C79 F22A 108.1(17) . . ?
F23A C79 F21A 108.0(16) . . ?
F21A C79 C76 111.5(11) . . ?
F21A C79 F22A 101.7(13) . . ?
F21B C79 C76 117.3(10) . . ?
F21B C79 F22B 109.4(12) . . ?
F21B C79 F23B 106.7(13) . . ?
C33 C38 C37 120.4(7) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
P3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1 C54 C50 113.4(6) . . ?
F3 C54 F1 105.9(7) . . ?
F3 C54 F2 105.1(5) . . ?
F3 C54 C50 114.6(7) . . ?
F2 C54 F1 104.0(7) . . ?
F2 C54 C50 113.0(7) . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C53 C52 C55 119.3(7) . . ?
C51 C52 C53 119.9(8) . . ?
C51 C52 C55 120.8(7) . . ?
F11 C63 C60 112.6(7) . . ?
F12 C63 F11 106.3(7) . . ?
F12 C63 C60 112.4(7) . . ?
F10 C63 F11 105.9(7) . . ?
F10 C63 F12 106.5(6) . . ?
F10 C63 C60 112.6(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
F9 C80 F7 105.4(8) . . ?
F9 C80 C58 113.2(7) . . ?
F8 C80 F9 106.7(8) . . ?
F8 C80 F7 105.5(7) . . ?
F8 C80 C58 114.8(8) . . ?
F7 C80 C58 110.5(8) . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(9) . . ?
C41 C42 H42 119.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(9) . . ?
C19 C18 H18 119.4 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(8) . . ?
C42 C43 H43 120.3 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.7 . . ?
C64 B1 C56 108.8(6) . . ?
C72 B1 C56 107.5(6) . . ?
C72 B1 C64 109.7(7) . . ?
C72 B1 C48 113.9(6) . . ?
C48 B1 C56 109.8(7) . . ?
C48 B1 C64 107.1(6) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# 
#
# INTENSITY STATISTICS FOR DATASET # 1  cu_RY_SS_3_97a_0m.hkl
#
# Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#
#  Inf - 3.51     197    198     99.5     4.07    634.58   15.53  0.0681  0.0451
# 3.51 - 2.32     457    457    100.0     3.81    288.83   11.58  0.0738  0.0590
# 2.32 - 1.83     657    658     99.8     3.51    192.74    8.54  0.0978  0.0802
# 1.83 - 1.60     643    645     99.7     4.20    138.46    7.29  0.1547  0.1166
# 1.60 - 1.45     662    662    100.0     5.75    101.39    6.84  0.1753  0.1113
# 1.45 - 1.34     702    702    100.0     6.01     73.35    5.38  0.2234  0.1482
# 1.34 - 1.26     647    649     99.7     5.27     60.04    3.99  0.2545  0.2098
# 1.26 - 1.20     625    625    100.0     5.06     59.03    3.77  0.2905  0.2214
# 1.20 - 1.15     612    622     98.4     4.85     60.91    3.74  0.2776  0.2325
# 1.15 - 1.10     721    726     99.3     4.98     44.91    2.88  0.3457  0.2863
# 1.10 - 1.06     671    702     95.6     4.37     35.62    2.46  0.4204  0.3719
# 1.06 - 1.03     571    586     97.4     3.99     31.94    2.07  0.4557  0.4214
# 1.03 - 1.00     632    665     95.0     3.38     33.71    2.35  0.3538  0.3632
# 1.00 - 0.97     730    747     97.7     3.18     25.88    1.85  0.4161  0.4608
# 0.97 - 0.94     835    866     96.4     3.08     19.85    1.63  0.4622  0.5656
# 0.94 - 0.92     587    604     97.2     2.93     16.59    1.42  0.4976  0.6467
# 0.92 - 0.90     661    674     98.1     2.83     14.87    1.29  0.4927  0.6912
# 0.90 - 0.88     718    744     96.5     2.58     12.41    1.11  0.5569  0.8186
# 0.88 - 0.87     405    415     97.6     2.49      9.92    0.94  0.5806  0.9238
# 0.87 - 0.85     837    858     97.6     2.41     10.07    1.07  0.5703  0.8407
# 0.85 - 0.84     430    456     94.3     2.06      9.31    1.05  0.5732  0.8876
# ------------------------------------------------------------------------------
# 0.94 - 0.84    3638   3751     97.0     2.57     12.35    1.16  0.5334  0.7732
#  Inf - 0.84   13000  13261     98.0     3.86     67.73    3.65  0.2039  0.1822

# start Validation Reply Form
_vrf_RINTA01_cu_ry_ss_3_97a_0m   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data are very weak due to small crystal size.
Larger crystals could not be grown.
;
_vrf_PLAT020_cu_ry_ss_3_97a_0m   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.234 Report
RESPONSE: The data are very weak due to small crystal size.
Larger crystals could not be grown.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1848393'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-16
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title Compound_6
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   15.392(4)
_cell_length_b                   16.404(4)
_cell_length_c                   17.511(4)
_cell_angle_alpha                72.538(8)
_cell_angle_beta                 72.836(8)
_cell_angle_gamma                86.072(9)
_cell_volume                     4029.0(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C80 H57 B1 Co1 F24 P3 
# Dc =      1.35 Fooo =   1758.00 Mu =      3.69 M =   1636.95
# Found Formula = C86 H70 B1 Co1 F24 P3 
# Dc =      1.42 FOOO =   1758.00 Mu =      3.73 M =   1722.12

_chemical_formula_sum            'C86 H70 B1 Co1 F24 P3'
_chemical_formula_moiety         'C86 H70 B1 Co1 F24 P3'
_chemical_compound_source        .
_chemical_formula_weight         1722.12


_cell_measurement_reflns_used    15244
_cell_measurement_theta_min      2.261
_cell_measurement_theta_max      25.721
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1758
_exptl_absorpt_coefficient_mu    0.373

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            65284
_reflns_number_total             15244
_diffrn_reflns_av_R_equivalents  0.114
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15244 
# Theoretical number of reflections is about 30739 


_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         25.721
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.206
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -17
_reflns_limit_h_max              18
_reflns_limit_k_min              -18
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.87
_oxford_diffrn_Wilson_scale      216.28

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.55
_refine_diff_density_max         1.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         15179
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1036
_oxford_refine_ls_R_factor_ref   0.1111
_refine_ls_wR_factor_ref         0.1690
_refine_ls_goodness_of_fit_ref   0.9484
_refine_ls_shift/su_max          0.0035737
_refine_ls_shift/su_mean         0.0001258


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15197
_refine_ls_R_factor_all          0.1116
_refine_ls_wR_factor_all         0.1703

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8583
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_gt          0.1240

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +12.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co -0.05267(4) 0.17303(4) 0.23553(4) 0.0209 1.0000 Uani . . . . . .
P2 P -0.02519(8) 0.29593(7) 0.25537(7) 0.0214 1.0000 Uani . . . . . .
C12 C -0.0745(3) 0.3215(3) 0.3543(3) 0.0218 1.0000 Uani . . . . . .
C4 C -0.0494(3) 0.2756(3) 0.4253(3) 0.0280 1.0000 Uani . . . . . .
C5 C -0.0905(3) 0.2892(3) 0.5022(3) 0.0292 1.0000 Uani . . . . . .
C6 C -0.1569(3) 0.3507(3) 0.5097(3) 0.0310 1.0000 Uani . . . . . .
C7 C -0.1795(3) 0.3991(3) 0.4385(3) 0.0312 1.0000 Uani . . . . . .
C8 C -0.1390(3) 0.3851(3) 0.3621(3) 0.0256 1.0000 Uani . . . . . .
C9 C 0.0947(3) 0.2938(3) 0.2476(3) 0.0235 1.0000 Uani . . . . . .
C10 C 0.1393(3) 0.2245(3) 0.2227(3) 0.0206 1.0000 Uani . . . . . .
C1 C 0.0894(3) 0.1673(3) 0.1959(3) 0.0220 1.0000 Uani . . . . . .
C2 C 0.0472(3) 0.0899(3) 0.2583(3) 0.0221 1.0000 Uani . . . . . .
C3 C -0.0025(3) 0.0923(3) 0.3388(3) 0.0226 1.0000 Uani . . . . . .
C14 C -0.0530(3) 0.0190(3) 0.4053(3) 0.0250 1.0000 Uani . . . . . .
C15 C -0.0576(3) -0.0616(3) 0.3936(3) 0.0306 1.0000 Uani . . . . . .
C16 C -0.1067(4) -0.1280(3) 0.4582(3) 0.0391 1.0000 Uani . . . . . .
C17 C -0.1511(3) -0.1166(3) 0.5353(3) 0.0389 1.0000 Uani . . . . . .
C18 C -0.1455(3) -0.0379(3) 0.5482(3) 0.0344 1.0000 Uani . . . . . .
C19 C -0.0969(3) 0.0292(3) 0.4841(3) 0.0294 1.0000 Uani . . . . . .
C20 C 0.1255(3) 0.1638(3) 0.1074(3) 0.0203 1.0000 Uani . . . . . .
C21 C 0.0678(3) 0.1313(3) 0.0738(3) 0.0221 1.0000 Uani . . . . . .
P1 P -0.04926(8) 0.11078(7) 0.13909(7) 0.0210 1.0000 Uani . . . . . .
C23 C -0.0650(3) -0.0050(3) 0.1706(3) 0.0221 1.0000 Uani . . . . . .
C24 C 0.0089(3) -0.0592(3) 0.1595(3) 0.0259 1.0000 Uani . . . . . .
C25 C -0.0035(3) -0.1470(3) 0.1931(3) 0.0301 1.0000 Uani . . . . . .
C26 C -0.0883(3) -0.1830(3) 0.2383(3) 0.0309 1.0000 Uani . . . . . .
C27 C -0.1627(3) -0.1301(3) 0.2486(3) 0.0299 1.0000 Uani . . . . . .
C28 C -0.1511(3) -0.0423(3) 0.2153(3) 0.0255 1.0000 Uani . . . . . .
C29 C -0.1156(3) 0.1510(3) 0.0647(3) 0.0244 1.0000 Uani . . . . . .
C30 C -0.1591(3) 0.0963(3) 0.0397(3) 0.0247 1.0000 Uani . . . . . .
C31 C -0.2106(3) 0.1295(3) -0.0158(3) 0.0323 1.0000 Uani . . . . . .
C32 C -0.2181(3) 0.2165(3) -0.0474(3) 0.0352 1.0000 Uani . . . . . .
C33 C -0.1730(3) 0.2716(3) -0.0242(3) 0.0349 1.0000 Uani . . . . . .
C34 C -0.1222(3) 0.2384(3) 0.0317(3) 0.0301 1.0000 Uani . . . . . .
C35 C 0.0978(3) 0.1234(3) -0.0065(3) 0.0288 1.0000 Uani . . . . . .
C36 C 0.1859(3) 0.1498(3) -0.0563(3) 0.0329 1.0000 Uani . . . . . .
C37 C 0.2425(3) 0.1847(3) -0.0251(3) 0.0337 1.0000 Uani . . . . . .
C38 C 0.2127(3) 0.1918(3) 0.0560(3) 0.0289 1.0000 Uani . . . . . .
C39 C 0.2285(3) 0.2077(3) 0.2260(3) 0.0241 1.0000 Uani . . . . . .
C40 C 0.2740(3) 0.2621(3) 0.2497(3) 0.0263 1.0000 Uani . . . . . .
C41 C 0.2298(3) 0.3321(3) 0.2725(3) 0.0278 1.0000 Uani . . . . . .
C42 C 0.1400(3) 0.3466(3) 0.2740(3) 0.0254 1.0000 Uani . . . . . .
C43 C -0.0457(3) 0.3926(3) 0.1791(3) 0.0233 1.0000 Uani . . . . . .
C44 C -0.1253(3) 0.3978(3) 0.1550(3) 0.0291 1.0000 Uani . . . . . .
C45 C -0.1472(3) 0.4732(3) 0.1026(3) 0.0349 1.0000 Uani . . . . . .
C46 C -0.0897(4) 0.5439(3) 0.0733(3) 0.0388 1.0000 Uani . . . . . .
C47 C -0.0110(4) 0.5395(3) 0.0963(3) 0.0400 1.0000 Uani . . . . . .
C48 C 0.0111(3) 0.4647(3) 0.1489(3) 0.0342 1.0000 Uani . . . . . .
P3 P -0.20316(8) 0.15384(8) 0.30143(8) 0.0257 1.0000 Uani . . . . . .
C50 C -0.2754(3) 0.1734(3) 0.2322(3) 0.0301 1.0000 Uani . . . . . .
C51 C -0.2483(3) 0.0503(3) 0.3734(3) 0.0337 1.0000 Uani . . . . . .
C52 C -0.2572(3) 0.2216(4) 0.3669(4) 0.0427 1.0000 Uani . . . . . .
F53 F 0.3703(2) 0.63876(18) -0.1977(2) 0.0449 1.0000 Uani . . . . . .
C54 C 0.4486(3) 0.6665(3) -0.1951(3) 0.0334 1.0000 Uani . . . . . .
F55 F 0.4252(2) 0.7140(2) -0.1423(2) 0.0570 1.0000 Uani . . . . . .
F56 F 0.4851(2) 0.7199(2) -0.2710(2) 0.0709 1.0000 Uani . . . . . .
C57 C 0.5102(3) 0.5950(3) -0.1711(3) 0.0264 1.0000 Uani . . . . . .
C58 C 0.5253(3) 0.5330(3) -0.2124(3) 0.0229 1.0000 Uani . . . . . .
C59 C 0.5815(3) 0.4638(3) -0.1947(3) 0.0226 1.0000 Uani . . . . . .
C60 C 0.6234(3) 0.4626(3) -0.1324(3) 0.0222 1.0000 Uani . . . . . .
C61 C 0.6103(3) 0.5256(3) -0.0926(3) 0.0256 1.0000 Uani . . . . . .
C62 C 0.5520(3) 0.5937(3) -0.1109(3) 0.0267 1.0000 Uani . . . . . .
C63 C 0.6622(3) 0.5253(3) -0.0328(3) 0.0304 1.0000 Uani . . . . . .
F64 F 0.6212(2) 0.56600(19) 0.02375(18) 0.0434 1.0000 Uani . . . . . .
F65 F 0.6768(2) 0.44569(19) 0.01130(18) 0.0441 1.0000 Uani . . . . . .
F66 F 0.7453(2) 0.5618(2) -0.07172(18) 0.0548 1.0000 Uani . . . . . .
B67 B 0.6108(3) 0.3957(3) -0.2498(3) 0.0231 1.0000 Uani . . . . . .
C68 C 0.5387(3) 0.3920(3) -0.3015(3) 0.0237 1.0000 Uani . . . . . .
C69 C 0.5645(3) 0.3832(3) -0.3818(3) 0.0266 1.0000 Uani . . . . . .
C70 C 0.5005(3) 0.3728(3) -0.4205(3) 0.0302 1.0000 Uani . . . . . .
C71 C 0.5326(4) 0.3611(4) -0.5066(3) 0.0406 1.0000 Uani . . . . . .
F72 F 0.4700(2) 0.3780(3) -0.5465(2) 0.0907 1.0000 Uani . . . . . .
F73 F 0.6023(3) 0.4108(3) -0.5570(2) 0.0893 1.0000 Uani . . . . . .
F74 F 0.5598(4) 0.2836(3) -0.5059(3) 0.1056 1.0000 Uani . . . . . .
C75 C 0.4087(3) 0.3707(3) -0.3797(3) 0.0313 1.0000 Uani . . . . . .
C76 C 0.3813(3) 0.3789(3) -0.3001(3) 0.0269 1.0000 Uani . . . . . .
C77 C 0.4449(3) 0.3885(3) -0.2613(3) 0.0247 1.0000 Uani . . . . . .
C78 C 0.2825(3) 0.3769(3) -0.2556(3) 0.0334 1.0000 Uani . . . . . .
F79 F 0.2638(2) 0.3690(2) -0.17458(19) 0.0556 1.0000 Uani . . . . . .
F80 F 0.2390(2) 0.3109(2) -0.2591(3) 0.0690 1.0000 Uani . . . . . .
F81 F 0.2410(2) 0.4453(2) -0.2884(2) 0.0683 1.0000 Uani . . . . . .
C82 C 0.6138(3) 0.2966(3) -0.1929(3) 0.0257 1.0000 Uani . . . . . .
C83 C 0.6662(3) 0.2367(3) -0.2293(3) 0.0282 1.0000 Uani . . . . . .
C84 C 0.6641(3) 0.1501(3) -0.1846(3) 0.0305 1.0000 Uani . . . . . .
C85 C 0.6099(3) 0.1208(3) -0.1029(3) 0.0330 1.0000 Uani . . . . . .
C86 C 0.5574(3) 0.1788(3) -0.0661(3) 0.0321 1.0000 Uani . . . . . .
C87 C 0.5593(3) 0.2655(3) -0.1106(3) 0.0283 1.0000 Uani . . . . . .
C88 C 0.4983(4) 0.1480(3) 0.0218(4) 0.0448 1.0000 Uani . . . . . .
F89 F 0.4524(3) 0.2086(2) 0.0526(2) 0.0779 1.0000 Uani . . . . . .
F90 F 0.4307(3) 0.0967(3) 0.0289(3) 0.0880 1.0000 Uani . . . . . .
F91 F 0.5403(3) 0.1041(5) 0.0731(3) 0.1618 1.0000 Uani . . . . . .
C92 C 0.7251(4) 0.0904(3) -0.2246(4) 0.0424 1.0000 Uani . . . . . .
F93 F 0.7338(3) 0.1059(3) -0.3050(3) 0.0983 1.0000 Uani . . . . . .
F94 F 0.8074(3) 0.0932(4) -0.2231(4) 0.1390 1.0000 Uani . . . . . .
F95 F 0.6984(4) 0.0116(2) -0.1938(4) 0.1430 1.0000 Uani . . . . . .
C96 C 0.7104(3) 0.4338(3) -0.3108(3) 0.0213 1.0000 Uani . . . . . .
C97 C 0.7205(3) 0.5071(3) -0.3797(3) 0.0229 1.0000 Uani . . . . . .
C98 C 0.8045(3) 0.5468(3) -0.4248(3) 0.0248 1.0000 Uani . . . . . .
C99 C 0.8835(3) 0.5154(3) -0.4051(3) 0.0257 1.0000 Uani . . . . . .
C100 C 0.8755(3) 0.4436(3) -0.3373(3) 0.0234 1.0000 Uani . . . . . .
C101 C 0.7912(3) 0.4036(3) -0.2907(3) 0.0232 1.0000 Uani . . . . . .
C102 C 0.9568(3) 0.4036(3) -0.3119(3) 0.0310 1.0000 Uani . . . . . .
F103 F 0.97090(19) 0.32555(18) -0.32299(19) 0.0425 1.0000 Uani . . . . . .
F104 F 0.9467(2) 0.3909(3) -0.2305(2) 0.0616 1.0000 Uani . . . . . .
F105 F 1.03343(19) 0.44861(19) -0.3554(2) 0.0527 1.0000 Uani . . . . . .
C106 C 0.8073(3) 0.6266(3) -0.4951(3) 0.0314 1.0000 Uani . . . . . .
F107 F 0.88990(19) 0.66483(18) -0.52800(18) 0.0413 1.0000 Uani . . . . . .
F108 F 0.7492(2) 0.68520(18) -0.47088(19) 0.0480 1.0000 Uani . . . . . .
F109 F 0.7854(2) 0.61222(18) -0.55876(17) 0.0413 1.0000 Uani . . . . . .
C11 C 0.5760(5) 0.8636(5) 0.2255(5) 0.0789 1.0000 Uani . . . . . .
C13 C 0.4822(6) 1.0181(6) 0.3592(6) 0.0906 1.0000 Uani . . . . . .
C22 C 0.4939(7) 0.9632(7) 0.3062(7) 0.1108 1.0000 Uani . . . . . .
C49 C 0.4041(6) 1.1223(6) 0.4403(6) 0.1025 1.0000 Uani . . . . . .
C53 C 0.4072(9) 1.0665(10) 0.3830(11) 0.1826 1.0000 Uani . . . . . .
C55 C 0.5662(9) 0.9160(11) 0.2824(10) 0.1859 1.0000 Uani . . . . . .
H41 H -0.0037 0.2331 0.4208 0.0364 1.0000 Uiso . . . . . .
H51 H -0.0733 0.2561 0.5497 0.0359 1.0000 Uiso . . . . . .
H61 H -0.1861 0.3584 0.5630 0.0380 1.0000 Uiso . . . . . .
H71 H -0.2235 0.4430 0.4428 0.0391 1.0000 Uiso . . . . . .
H81 H -0.1554 0.4185 0.3134 0.0331 1.0000 Uiso . . . . . .
H21 H 0.0502 0.0361 0.2426 0.0280 1.0000 Uiso . . . . . .
H31 H 0.0238 0.1321 0.3604 0.0296 1.0000 Uiso . . . . . .
H151 H -0.0268 -0.0709 0.3404 0.0395 1.0000 Uiso . . . . . .
H161 H -0.1109 -0.1827 0.4498 0.0491 1.0000 Uiso . . . . . .
H171 H -0.1843 -0.1624 0.5789 0.0474 1.0000 Uiso . . . . . .
H181 H -0.1752 -0.0302 0.6019 0.0435 1.0000 Uiso . . . . . .
H191 H -0.0935 0.0831 0.4937 0.0371 1.0000 Uiso . . . . . .
H241 H 0.0673 -0.0351 0.1291 0.0334 1.0000 Uiso . . . . . .
H251 H 0.0481 -0.1831 0.1845 0.0378 1.0000 Uiso . . . . . .
H261 H -0.0955 -0.2438 0.2620 0.0381 1.0000 Uiso . . . . . .
H271 H -0.2219 -0.1543 0.2794 0.0388 1.0000 Uiso . . . . . .
H281 H -0.2029 -0.0070 0.2236 0.0318 1.0000 Uiso . . . . . .
H301 H -0.1537 0.0356 0.0608 0.0313 1.0000 Uiso . . . . . .
H311 H -0.2406 0.0910 -0.0320 0.0392 1.0000 Uiso . . . . . .
H321 H -0.2536 0.2396 -0.0851 0.0435 1.0000 Uiso . . . . . .
H331 H -0.1773 0.3321 -0.0456 0.0433 1.0000 Uiso . . . . . .
H341 H -0.0917 0.2765 0.0472 0.0381 1.0000 Uiso . . . . . .
H351 H 0.0568 0.1001 -0.0271 0.0352 1.0000 Uiso . . . . . .
H361 H 0.2067 0.1445 -0.1113 0.0416 1.0000 Uiso . . . . . .
H371 H 0.3026 0.2035 -0.0588 0.0424 1.0000 Uiso . . . . . .
H381 H 0.2524 0.2158 0.0762 0.0373 1.0000 Uiso . . . . . .
H391 H 0.2580 0.1585 0.2128 0.0312 1.0000 Uiso . . . . . .
H401 H 0.3352 0.2502 0.2505 0.0334 1.0000 Uiso . . . . . .
H411 H 0.2622 0.3692 0.2872 0.0344 1.0000 Uiso . . . . . .
H421 H 0.1078 0.3924 0.2940 0.0323 1.0000 Uiso . . . . . .
H441 H -0.1652 0.3489 0.1753 0.0367 1.0000 Uiso . . . . . .
H451 H -0.2019 0.4765 0.0866 0.0436 1.0000 Uiso . . . . . .
H461 H -0.1041 0.5954 0.0371 0.0481 1.0000 Uiso . . . . . .
H471 H 0.0298 0.5885 0.0752 0.0505 1.0000 Uiso . . . . . .
H481 H 0.0653 0.4618 0.1661 0.0433 1.0000 Uiso . . . . . .
H501 H -0.2582 0.2287 0.1899 0.0481 1.0000 Uiso . . . . . .
H502 H -0.3389 0.1737 0.2635 0.0481 1.0000 Uiso . . . . . .
H503 H -0.2666 0.1291 0.2036 0.0479 1.0000 Uiso . . . . . .
H513 H -0.2382 0.0437 0.4272 0.0529 1.0000 Uiso . . . . . .
H512 H -0.3131 0.0458 0.3818 0.0533 1.0000 Uiso . . . . . .
H511 H -0.2179 0.0042 0.3518 0.0530 1.0000 Uiso . . . . . .
H521 H -0.2277 0.2130 0.4106 0.0660 1.0000 Uiso . . . . . .
H522 H -0.3205 0.2060 0.3917 0.0658 1.0000 Uiso . . . . . .
H523 H -0.2506 0.2819 0.3336 0.0662 1.0000 Uiso . . . . . .
H581 H 0.4971 0.5380 -0.2548 0.0294 1.0000 Uiso . . . . . .
H601 H 0.6619 0.4162 -0.1174 0.0280 1.0000 Uiso . . . . . .
H621 H 0.5411 0.6366 -0.0828 0.0345 1.0000 Uiso . . . . . .
H691 H 0.6275 0.3846 -0.4117 0.0331 1.0000 Uiso . . . . . .
H751 H 0.3656 0.3644 -0.4063 0.0405 1.0000 Uiso . . . . . .
H771 H 0.4242 0.3943 -0.2061 0.0322 1.0000 Uiso . . . . . .
H831 H 0.7048 0.2547 -0.2864 0.0364 1.0000 Uiso . . . . . .
H851 H 0.6092 0.0623 -0.0719 0.0415 1.0000 Uiso . . . . . .
H871 H 0.5221 0.3039 -0.0833 0.0365 1.0000 Uiso . . . . . .
H971 H 0.6677 0.5311 -0.3955 0.0296 1.0000 Uiso . . . . . .
H991 H 0.9413 0.5420 -0.4362 0.0333 1.0000 Uiso . . . . . .
H1011 H 0.7891 0.3546 -0.2443 0.0300 1.0000 Uiso . . . . . .
H111 H 0.6307 0.8309 0.2204 0.1212 1.0000 Uiso . . . . . .
H112 H 0.5760 0.9012 0.1698 0.1213 1.0000 Uiso . . . . . .
H113 H 0.5235 0.8255 0.2470 0.1216 1.0000 Uiso . . . . . .
H491 H 0.3416 1.1404 0.4631 0.1523 1.0000 Uiso . . . . . .
H492 H 0.4433 1.1733 0.4115 0.1524 1.0000 Uiso . . . . . .
H493 H 0.4253 1.0883 0.4877 0.1523 1.0000 Uiso . . . . . .
H551 H 0.6180 0.9606 0.2531 0.2144 1.0000 Uiso . . . . . .
H552 H 0.5820 0.8823 0.3306 0.2144 1.0000 Uiso . . . . . .
H221 H 0.4787 0.9962 0.2564 0.1344 1.0000 Uiso . . . . . .
H222 H 0.4444 0.9193 0.3356 0.1344 1.0000 Uiso . . . . . .
H131 H 0.5341 1.0579 0.3334 0.1123 1.0000 Uiso . . . . . .
H132 H 0.4898 0.9834 0.4120 0.1123 1.0000 Uiso . . . . . .
H531 H 0.4012 1.1075 0.3279 0.2100 1.0000 Uiso . . . . . .
H532 H 0.3544 1.0310 0.4033 0.2100 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.073630(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P2 . 2.2333(13) yes
Co1 . C1 . 2.094(4) yes
Co1 . C2 . 2.033(4) yes
Co1 . C3 . 2.207(4) yes
Co1 . P1 . 2.2074(13) yes
Co1 . P3 . 2.2585(14) yes
P2 . C12 . 1.836(4) yes
P2 . C9 . 1.809(5) yes
P2 . C43 . 1.819(4) yes
C12 . C4 . 1.394(6) yes
C12 . C8 . 1.399(6) yes
C4 . C5 . 1.385(6) yes
C4 . H41 . 0.959 no
C5 . C6 . 1.392(6) yes
C5 . H51 . 0.947 no
C6 . C7 . 1.390(7) yes
C6 . H61 . 0.951 no
C7 . C8 . 1.380(6) yes
C7 . H71 . 0.958 no
C8 . H81 . 0.958 no
C9 . C10 . 1.402(6) yes
C9 . C42 . 1.401(6) yes
C10 . C1 . 1.505(6) yes
C10 . C39 . 1.396(6) yes
C1 . C2 . 1.446(6) yes
C1 . C20 . 1.502(6) yes
C2 . C3 . 1.402(6) yes
C2 . H21 . 0.995 no
C3 . C14 . 1.469(6) yes
C3 . H31 . 1.004 no
C14 . C15 . 1.406(6) yes
C14 . C19 . 1.401(6) yes
C15 . C16 . 1.381(7) yes
C15 . H151 . 0.964 no
C16 . C17 . 1.384(8) yes
C16 . H161 . 0.961 no
C17 . C18 . 1.388(7) yes
C17 . H171 . 0.941 no
C18 . C19 . 1.381(7) yes
C18 . H181 . 0.958 no
C19 . H191 . 0.956 no
C20 . C21 . 1.407(6) yes
C20 . C38 . 1.395(6) yes
C21 . P1 . 1.817(5) yes
C21 . C35 . 1.388(6) yes
P1 . C23 . 1.824(4) yes
P1 . C29 . 1.831(4) yes
C23 . C24 . 1.399(6) yes
C23 . C28 . 1.399(6) yes
C24 . C25 . 1.385(6) yes
C24 . H241 . 0.942 no
C25 . C26 . 1.376(7) yes
C25 . H251 . 0.961 no
C26 . C27 . 1.391(6) yes
C26 . H261 . 0.959 no
C27 . C28 . 1.385(6) yes
C27 . H271 . 0.953 no
C28 . H281 . 0.954 no
C29 . C30 . 1.391(6) yes
C29 . C34 . 1.385(6) yes
C30 . C31 . 1.395(6) yes
C30 . H301 . 0.960 no
C31 . C32 . 1.378(7) yes
C31 . H311 . 0.958 no
C32 . C33 . 1.391(7) yes
C32 . H321 . 0.956 no
C33 . C34 . 1.393(6) yes
C33 . H331 . 0.956 no
C34 . H341 . 0.950 no
C35 . C36 . 1.394(7) yes
C35 . H351 . 0.960 no
C36 . C37 . 1.387(7) yes
C36 . H361 . 0.949 no
C37 . C38 . 1.396(6) yes
C37 . H371 . 0.952 no
C38 . H381 . 0.947 no
C39 . C40 . 1.392(6) yes
C39 . H391 . 0.955 no
C40 . C41 . 1.397(6) yes
C40 . H401 . 0.952 no
C41 . C42 . 1.380(6) yes
C41 . H411 . 0.947 no
C42 . H421 . 0.967 no
C43 . C44 . 1.399(6) yes
C43 . C48 . 1.391(6) yes
C44 . C45 . 1.388(6) yes
C44 . H441 . 0.956 no
C45 . C46 . 1.382(7) yes
C45 . H451 . 0.956 no
C46 . C47 . 1.375(7) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.385(7) yes
C47 . H471 . 0.965 no
C48 . H481 . 0.961 no
P3 . C50 . 1.823(5) yes
P3 . C51 . 1.820(5) yes
P3 . C52 . 1.821(5) yes
C50 . H501 . 0.978 no
C50 . H502 . 0.971 no
C50 . H503 . 0.979 no
C51 . H513 . 0.972 no
C51 . H512 . 0.969 no
C51 . H511 . 0.977 no
C52 . H521 . 0.972 no
C52 . H522 . 0.960 no
C52 . H523 . 0.980 no
F53 . C54 . 1.336(5) yes
C54 . F55 . 1.337(5) yes
C54 . F56 . 1.333(6) yes
C54 . C57 . 1.496(6) yes
C57 . C58 . 1.385(6) yes
C57 . C62 . 1.382(6) yes
C58 . C59 . 1.394(6) yes
C58 . H581 . 0.947 no
C59 . C60 . 1.416(6) yes
C59 . B67 . 1.646(6) yes
C60 . C61 . 1.385(6) yes
C60 . H601 . 0.954 no
C61 . C62 . 1.404(6) yes
C61 . C63 . 1.493(6) yes
C62 . H621 . 0.953 no
C63 . F64 . 1.340(5) yes
C63 . F65 . 1.345(5) yes
C63 . F66 . 1.343(5) yes
B67 . C68 . 1.638(6) yes
B67 . C82 . 1.637(7) yes
B67 . C96 . 1.628(7) yes
C68 . C69 . 1.394(6) yes
C68 . C77 . 1.404(6) yes
C69 . C70 . 1.395(6) yes
C69 . H691 . 0.955 no
C70 . C71 . 1.508(7) yes
C70 . C75 . 1.379(7) yes
C71 . F72 . 1.318(6) yes
C71 . F73 . 1.313(6) yes
C71 . F74 . 1.310(6) yes
C75 . C76 . 1.377(7) yes
C75 . H751 . 0.943 no
C76 . C77 . 1.387(6) yes
C76 . C78 . 1.488(6) yes
C77 . H771 . 0.955 no
C78 . F79 . 1.329(6) yes
C78 . F80 . 1.338(6) yes
C78 . F81 . 1.315(6) yes
C82 . C83 . 1.409(6) yes
C82 . C87 . 1.396(6) yes
C83 . C84 . 1.399(6) yes
C83 . H831 . 0.968 no
C84 . C85 . 1.384(7) yes
C84 . C92 . 1.492(7) yes
C85 . C86 . 1.389(7) yes
C85 . H851 . 0.949 no
C86 . C87 . 1.399(6) yes
C86 . C88 . 1.491(7) yes
C87 . H871 . 0.960 no
C88 . F89 . 1.335(6) yes
C88 . F90 . 1.338(6) yes
C88 . F91 . 1.279(7) yes
C92 . F93 . 1.321(7) yes
C92 . F94 . 1.278(6) yes
C92 . F95 . 1.285(7) yes
C96 . C97 . 1.404(6) yes
C96 . C101 . 1.408(6) yes
C97 . C98 . 1.387(6) yes
C97 . H971 . 0.957 no
C98 . C99 . 1.385(6) yes
C98 . C106 . 1.497(6) yes
C99 . C100 . 1.380(6) yes
C99 . H991 . 0.951 no
C100 . C101 . 1.398(6) yes
C100 . C102 . 1.495(6) yes
C101 . H1011 . 0.950 no
C102 . F103 . 1.344(5) yes
C102 . F104 . 1.341(6) yes
C102 . F105 . 1.330(5) yes
C106 . F107 . 1.341(5) yes
C106 . F108 . 1.344(5) yes
C106 . F109 . 1.343(5) yes
C11 . C55 . 1.470(14) yes
C11 . H111 . 0.963 no
C11 . H112 . 0.986 no
C11 . H113 . 0.967 no
C13 . C22 . 1.445(12) yes
C13 . C53 . 1.387(13) yes
C13 . H131 . 0.975 no
C13 . H132 . 0.966 no
C22 . C55 . 1.347(13) yes
C22 . H221 . 0.963 no
C22 . H222 . 0.993 no
C49 . C53 . 1.537(14) yes
C49 . H491 . 0.990 no
C49 . H492 . 0.977 no
C49 . H493 . 0.982 no
C53 . H531 . 1.024 no
C53 . H532 . 0.947 no
C55 . H551 . 1.022 no
C55 . H552 . 0.949 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Co1 . C1 . 83.83(12) yes
P2 . Co1 . C2 . 109.04(12) yes
C1 . Co1 . C2 . 40.98(17) yes
P2 . Co1 . C3 . 94.50(11) yes
C1 . Co1 . C3 . 69.88(17) yes
C2 . Co1 . C3 . 38.33(16) yes
P2 . Co1 . P1 . 143.82(5) yes
C1 . Co1 . P1 . 85.20(12) yes
C2 . Co1 . P1 . 83.66(12) yes
C3 . Co1 . P1 . 113.71(12) yes
P2 . Co1 . P3 . 101.10(5) yes
C1 . Co1 . P3 . 167.39(13) yes
C2 . Co1 . P3 . 126.75(13) yes
C3 . Co1 . P3 . 98.01(12) yes
P1 . Co1 . P3 . 97.02(5) yes
Co1 . P2 . C12 . 123.52(14) yes
Co1 . P2 . C9 . 104.37(14) yes
C12 . P2 . C9 . 101.44(19) yes
Co1 . P2 . C43 . 115.67(14) yes
C12 . P2 . C43 . 102.23(19) yes
C9 . P2 . C43 . 108.0(2) yes
P2 . C12 . C4 . 120.0(3) yes
P2 . C12 . C8 . 122.1(3) yes
C4 . C12 . C8 . 117.9(4) yes
C12 . C4 . C5 . 121.2(4) yes
C12 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 118.7(4) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 121.5 no
C6 . C7 . C8 . 120.8(4) yes
C6 . C7 . H71 . 119.2 no
C8 . C7 . H71 . 119.9 no
C12 . C8 . C7 . 120.9(4) yes
C12 . C8 . H81 . 118.9 no
C7 . C8 . H81 . 120.2 no
P2 . C9 . C10 . 113.4(3) yes
P2 . C9 . C42 . 125.8(3) yes
C10 . C9 . C42 . 120.2(4) yes
C9 . C10 . C1 . 119.7(4) yes
C9 . C10 . C39 . 119.4(4) yes
C1 . C10 . C39 . 120.8(4) yes
C10 . C1 . Co1 . 115.1(3) yes
C10 . C1 . C2 . 117.4(4) yes
Co1 . C1 . C2 . 67.2(2) yes
C10 . C1 . C20 . 117.4(4) yes
Co1 . C1 . C20 . 112.9(3) yes
C2 . C1 . C20 . 116.8(4) yes
C1 . C2 . Co1 . 71.8(2) yes
C1 . C2 . C3 . 119.9(4) yes
Co1 . C2 . C3 . 77.6(2) yes
C1 . C2 . H21 . 119.5 no
Co1 . C2 . H21 . 118.1 no
C3 . C2 . H21 . 120.4 no
Co1 . C3 . C2 . 64.1(2) yes
Co1 . C3 . C14 . 124.6(3) yes
C2 . C3 . C14 . 124.6(4) yes
Co1 . C3 . H31 . 106.6 no
C2 . C3 . H31 . 114.3 no
C14 . C3 . H31 . 113.3 no
C3 . C14 . C15 . 122.7(4) yes
C3 . C14 . C19 . 118.7(4) yes
C15 . C14 . C19 . 118.5(4) yes
C14 . C15 . C16 . 120.2(5) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.6(5) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 119.7(5) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 120.3(5) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 119.8 no
C14 . C19 . C18 . 120.6(4) yes
C14 . C19 . H191 . 119.9 no
C18 . C19 . H191 . 119.5 no
C1 . C20 . C21 . 118.2(4) yes
C1 . C20 . C38 . 123.8(4) yes
C21 . C20 . C38 . 117.9(4) yes
C20 . C21 . P1 . 115.1(3) yes
C20 . C21 . C35 . 121.3(4) yes
P1 . C21 . C35 . 123.4(3) yes
C21 . P1 . Co1 . 101.79(14) yes
C21 . P1 . C23 . 105.1(2) yes
Co1 . P1 . C23 . 118.62(14) yes
C21 . P1 . C29 . 103.5(2) yes
Co1 . P1 . C29 . 121.31(14) yes
C23 . P1 . C29 . 104.28(19) yes
P1 . C23 . C24 . 121.6(3) yes
P1 . C23 . C28 . 120.0(3) yes
C24 . C23 . C28 . 118.0(4) yes
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 121.1(4) yes
C24 . C25 . H251 . 119.2 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 119.2(4) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . C28 . 120.2(4) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 119.8 no
C23 . C28 . C27 . 121.0(4) yes
C23 . C28 . H281 . 120.0 no
C27 . C28 . H281 . 119.0 no
P1 . C29 . C30 . 122.0(3) yes
P1 . C29 . C34 . 119.1(3) yes
C30 . C29 . C34 . 118.9(4) yes
C29 . C30 . C31 . 120.2(4) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.6(4) yes
C30 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 120.2 no
C31 . C32 . C33 . 119.5(4) yes
C31 . C32 . H321 . 121.1 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 119.8(4) yes
C32 . C33 . H331 . 120.7 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C29 . 120.9(4) yes
C33 . C34 . H341 . 119.2 no
C29 . C34 . H341 . 119.8 no
C21 . C35 . C36 . 120.0(4) yes
C21 . C35 . H351 . 119.1 no
C36 . C35 . H351 . 120.9 no
C35 . C36 . C37 . 119.4(4) yes
C35 . C36 . H361 . 120.3 no
C37 . C36 . H361 . 120.4 no
C36 . C37 . C38 . 120.6(4) yes
C36 . C37 . H371 . 120.1 no
C38 . C37 . H371 . 119.3 no
C37 . C38 . C20 . 120.8(4) yes
C37 . C38 . H381 . 119.4 no
C20 . C38 . H381 . 119.9 no
C10 . C39 . C40 . 120.0(4) yes
C10 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 120.2(4) yes
C39 . C40 . H401 . 118.8 no
C41 . C40 . H401 . 121.0 no
C40 . C41 . C42 . 120.3(4) yes
C40 . C41 . H411 . 119.1 no
C42 . C41 . H411 . 120.6 no
C9 . C42 . C41 . 119.7(4) yes
C9 . C42 . H421 . 119.7 no
C41 . C42 . H421 . 120.5 no
P2 . C43 . C44 . 119.1(3) yes
P2 . C43 . C48 . 122.4(3) yes
C44 . C43 . C48 . 118.3(4) yes
C43 . C44 . C45 . 120.7(4) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 119.9(5) yes
C44 . C45 . H451 . 120.5 no
C46 . C45 . H451 . 119.6 no
C45 . C46 . C47 . 119.9(4) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 120.0 no
C46 . C47 . C48 . 120.6(5) yes
C46 . C47 . H471 . 120.1 no
C48 . C47 . H471 . 119.3 no
C43 . C48 . C47 . 120.6(5) yes
C43 . C48 . H481 . 118.6 no
C47 . C48 . H481 . 120.8 no
Co1 . P3 . C50 . 114.74(16) yes
Co1 . P3 . C51 . 120.35(17) yes
C50 . P3 . C51 . 100.6(2) yes
Co1 . P3 . C52 . 118.32(17) yes
C50 . P3 . C52 . 100.1(2) yes
C51 . P3 . C52 . 99.2(3) yes
P3 . C50 . H501 . 108.9 no
P3 . C50 . H502 . 110.5 no
H501 . C50 . H502 . 109.5 no
P3 . C50 . H503 . 110.1 no
H501 . C50 . H503 . 108.3 no
H502 . C50 . H503 . 109.5 no
P3 . C51 . H513 . 109.6 no
P3 . C51 . H512 . 110.6 no
H513 . C51 . H512 . 108.5 no
P3 . C51 . H511 . 110.5 no
H513 . C51 . H511 . 108.5 no
H512 . C51 . H511 . 109.1 no
P3 . C52 . H521 . 108.3 no
P3 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.6 no
P3 . C52 . H523 . 110.4 no
H521 . C52 . H523 . 109.1 no
H522 . C52 . H523 . 109.9 no
F53 . C54 . F55 . 105.5(4) yes
F53 . C54 . F56 . 105.3(4) yes
F55 . C54 . F56 . 106.8(4) yes
F53 . C54 . C57 . 112.5(4) yes
F55 . C54 . C57 . 113.6(4) yes
F56 . C54 . C57 . 112.6(4) yes
C54 . C57 . C58 . 118.1(4) yes
C54 . C57 . C62 . 119.8(4) yes
C58 . C57 . C62 . 122.1(4) yes
C57 . C58 . C59 . 122.6(4) yes
C57 . C58 . H581 . 118.9 no
C59 . C58 . H581 . 118.4 no
C58 . C59 . C60 . 114.9(4) yes
C58 . C59 . B67 . 123.9(4) yes
C60 . C59 . B67 . 120.7(4) yes
C59 . C60 . C61 . 122.6(4) yes
C59 . C60 . H601 . 118.3 no
C61 . C60 . H601 . 119.1 no
C60 . C61 . C62 . 121.0(4) yes
C60 . C61 . C63 . 120.4(4) yes
C62 . C61 . C63 . 118.5(4) yes
C61 . C62 . C57 . 116.7(4) yes
C61 . C62 . H621 . 121.9 no
C57 . C62 . H621 . 121.4 no
C61 . C63 . F64 . 113.9(4) yes
C61 . C63 . F65 . 112.4(4) yes
F64 . C63 . F65 . 106.0(4) yes
C61 . C63 . F66 . 112.3(4) yes
F64 . C63 . F66 . 106.4(4) yes
F65 . C63 . F66 . 105.3(4) yes
C59 . B67 . C68 . 112.7(4) yes
C59 . B67 . C82 . 113.6(4) yes
C68 . B67 . C82 . 103.9(3) yes
C59 . B67 . C96 . 101.3(3) yes
C68 . B67 . C96 . 112.9(4) yes
C82 . B67 . C96 . 112.8(4) yes
B67 . C68 . C69 . 123.8(4) yes
B67 . C68 . C77 . 119.6(4) yes
C69 . C68 . C77 . 116.3(4) yes
C68 . C69 . C70 . 121.8(4) yes
C68 . C69 . H691 . 119.6 no
C70 . C69 . H691 . 118.6 no
C69 . C70 . C71 . 119.3(4) yes
C69 . C70 . C75 . 120.5(4) yes
C71 . C70 . C75 . 120.2(4) yes
C70 . C71 . F72 . 113.4(4) yes
C70 . C71 . F73 . 113.7(4) yes
F72 . C71 . F73 . 104.7(5) yes
C70 . C71 . F74 . 113.0(5) yes
F72 . C71 . F74 . 106.7(5) yes
F73 . C71 . F74 . 104.6(5) yes
C70 . C75 . C76 . 119.0(4) yes
C70 . C75 . H751 . 120.3 no
C76 . C75 . H751 . 120.7 no
C75 . C76 . C77 . 120.6(4) yes
C75 . C76 . C78 . 119.4(4) yes
C77 . C76 . C78 . 120.0(4) yes
C68 . C77 . C76 . 121.9(4) yes
C68 . C77 . H771 . 119.0 no
C76 . C77 . H771 . 119.1 no
C76 . C78 . F79 . 114.4(4) yes
C76 . C78 . F80 . 111.9(4) yes
F79 . C78 . F80 . 104.9(4) yes
C76 . C78 . F81 . 112.6(4) yes
F79 . C78 . F81 . 107.0(4) yes
F80 . C78 . F81 . 105.3(4) yes
B67 . C82 . C83 . 120.0(4) yes
B67 . C82 . C87 . 122.7(4) yes
C83 . C82 . C87 . 117.0(4) yes
C82 . C83 . C84 . 121.5(4) yes
C82 . C83 . H831 . 120.4 no
C84 . C83 . H831 . 118.1 no
C83 . C84 . C85 . 120.4(4) yes
C83 . C84 . C92 . 119.2(5) yes
C85 . C84 . C92 . 120.3(4) yes
C84 . C85 . C86 . 118.9(4) yes
C84 . C85 . H851 . 120.8 no
C86 . C85 . H851 . 120.3 no
C85 . C86 . C87 . 120.9(5) yes
C85 . C86 . C88 . 119.4(4) yes
C87 . C86 . C88 . 119.8(4) yes
C86 . C87 . C82 . 121.3(4) yes
C86 . C87 . H871 . 118.7 no
C82 . C87 . H871 . 120.0 no
C86 . C88 . F89 . 115.2(4) yes
C86 . C88 . F90 . 111.8(5) yes
F89 . C88 . F90 . 101.5(5) yes
C86 . C88 . F91 . 113.7(5) yes
F89 . C88 . F91 . 108.5(6) yes
F90 . C88 . F91 . 105.1(5) yes
C84 . C92 . F93 . 114.3(4) yes
C84 . C92 . F94 . 113.8(4) yes
F93 . C92 . F94 . 102.9(6) yes
C84 . C92 . F95 . 114.4(5) yes
F93 . C92 . F95 . 103.0(5) yes
F94 . C92 . F95 . 107.2(6) yes
B67 . C96 . C97 . 121.8(4) yes
B67 . C96 . C101 . 122.0(4) yes
C97 . C96 . C101 . 115.5(4) yes
C96 . C97 . C98 . 122.0(4) yes
C96 . C97 . H971 . 119.1 no
C98 . C97 . H971 . 118.9 no
C97 . C98 . C99 . 121.7(4) yes
C97 . C98 . C106 . 117.8(4) yes
C99 . C98 . C106 . 120.5(4) yes
C98 . C99 . C100 . 117.5(4) yes
C98 . C99 . H991 . 122.0 no
C100 . C99 . H991 . 120.5 no
C99 . C100 . C101 . 121.4(4) yes
C99 . C100 . C102 . 121.7(4) yes
C101 . C100 . C102 . 116.9(4) yes
C96 . C101 . C100 . 121.9(4) yes
C96 . C101 . H1011 . 119.9 no
C100 . C101 . H1011 . 118.2 no
C100 . C102 . F103 . 111.3(4) yes
C100 . C102 . F104 . 112.3(4) yes
F103 . C102 . F104 . 105.1(4) yes
C100 . C102 . F105 . 113.2(4) yes
F103 . C102 . F105 . 106.3(4) yes
F104 . C102 . F105 . 108.1(4) yes
C98 . C106 . F107 . 112.7(4) yes
C98 . C106 . F108 . 112.2(4) yes
F107 . C106 . F108 . 106.4(4) yes
C98 . C106 . F109 . 112.6(4) yes
F107 . C106 . F109 . 106.1(4) yes
F108 . C106 . F109 . 106.2(4) yes
C55 . C11 . H111 . 113.1 no
C55 . C11 . H112 . 109.0 no
H111 . C11 . H112 . 109.0 no
C55 . C11 . H113 . 107.5 no
H111 . C11 . H113 . 109.7 no
H112 . C11 . H113 . 108.5 no
C22 . C13 . C53 . 127.6(9) yes
C22 . C13 . H131 . 105.1 no
C53 . C13 . H131 . 106.1 no
C22 . C13 . H132 . 107.2 no
C53 . C13 . H132 . 103.1 no
H131 . C13 . H132 . 106.1 no
C13 . C22 . C55 . 128.3(10) yes
C13 . C22 . H221 . 106.8 no
C55 . C22 . H221 . 107.3 no
C13 . C22 . H222 . 104.9 no
C55 . C22 . H222 . 102.4 no
H221 . C22 . H222 . 104.9 no
C53 . C49 . H491 . 111.9 no
C53 . C49 . H492 . 112.2 no
H491 . C49 . H492 . 108.5 no
C53 . C49 . H493 . 108.3 no
H491 . C49 . H493 . 107.6 no
H492 . C49 . H493 . 108.3 no
C49 . C53 . C13 . 122.0(11) yes
C49 . C53 . H531 . 106.0 no
C13 . C53 . H531 . 104.4 no
C49 . C53 . H532 . 110.6 no
C13 . C53 . H532 . 108.5 no
H531 . C53 . H532 . 103.8 no
C11 . C55 . C22 . 126.1(11) yes
C11 . C55 . H551 . 104.7 no
C22 . C55 . H551 . 103.0 no
C11 . C55 . H552 . 108.1 no
C22 . C55 . H552 . 108.8 no
H551 . C55 . H552 . 103.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C38 . H381 . C39 . 125.2(3) 0.947 2.503 3.145(8) yes


####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1848390'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-16
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title Compound_3
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   12.6883(9)
_cell_length_b                   18.4229(13)
_cell_length_c                   18.5758(12)
_cell_angle_alpha                115.7837(19)
_cell_angle_beta                 99.469(2)
_cell_angle_gamma                97.331(2)
_cell_volume                     3758.4(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C74 H54 B1 Co1 F24 N1 P3 
# Dc =      1.39 Fooo =   1696.00 Mu =      3.93 M =   1575.87
# Found Formula = C80.50 H65 B1 Co1 F24 N1 P3 
# Dc =      1.47 FOOO =   1696.00 Mu =      3.97 M =   1665.02

_chemical_formula_sum            'C80.50 H65 B1 Co1 F24 N1 P3'
_chemical_formula_moiety         'C80.50 H65 B1 Co1 F24 N1 P3'
_chemical_compound_source        .
_chemical_formula_weight         1665.02


_cell_measurement_reflns_used    17374
_cell_measurement_theta_min      2.225
_cell_measurement_theta_max      27.619
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.043
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_max          0.061

_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.397

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            17374
_reflns_number_total             17374
_diffrn_reflns_av_R_equivalents  0.111
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17374 
# Theoretical number of reflections is about 34951 


_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         27.619
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        27.066
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -23
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.04
_oxford_diffrn_Wilson_scale      174.89

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.36
_refine_diff_density_max         1.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         17320
_refine_ls_number_restraints     12
_refine_ls_number_parameters     1000
_oxford_refine_ls_R_factor_ref   0.1218
_refine_ls_wR_factor_ref         0.1298
_refine_ls_goodness_of_fit_ref   0.9321
_refine_ls_shift/su_max          0.0007786
_refine_ls_shift/su_mean         0.0000205


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        17322
_refine_ls_R_factor_all          0.1218
_refine_ls_wR_factor_all         0.1299

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10395
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_gt          0.1113

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 7.36P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.50314(3) 0.16942(2) 0.86939(3) 0.0118 1.0000 Uani . . . . . .
P1 P 0.33599(7) 0.18174(5) 0.85448(5) 0.0133 1.0000 Uani . . . . . .
P2 P 0.61508(7) 0.28039(5) 0.88102(5) 0.0131 1.0000 Uani . . . . . .
P3 P 0.48979(7) 0.07301(5) 0.74116(5) 0.0150 1.0000 Uani . . . . . .
F48 F 0.57728(16) 0.25680(12) 0.60365(11) 0.0221 1.0000 Uani . . . . . .
F50 F 0.72573(17) 0.24874(14) 0.56200(12) 0.0345 1.0000 Uani . . . . . .
F51 F 0.6033(2) 0.13891(12) 0.52299(12) 0.0375 1.0000 Uani . . . . . .
F56 F 0.58192(18) 0.23535(13) 0.21689(13) 0.0317 1.0000 Uani . . . . . .
F57 F 0.60070(19) 0.12000(12) 0.21204(12) 0.0320 1.0000 Uani . . . . . .
F58 F 0.72774(17) 0.22851(15) 0.28850(13) 0.0377 1.0000 Uani . . . . . .
F67 F 0.00751(18) 0.32273(12) 0.17271(14) 0.0359 1.0000 Uani . . . . . .
F68 F -0.0664(2) 0.21039(16) 0.06609(15) 0.0688 1.0000 Uani . . . . . .
F69 F -0.1102(2) 0.2356(2) 0.1795(2) 0.0745 1.0000 Uani . . . . . .
F74 F 0.30034(17) 0.02960(12) 0.08529(12) 0.0306 1.0000 Uani . . . . . .
F75 F 0.1486(2) 0.00276(14) -0.00192(12) 0.0419 1.0000 Uani . . . . . .
F76 F 0.1562(2) -0.04269(12) 0.08671(14) 0.0458 1.0000 Uani . . . . . .
F84 F -0.09434(19) 0.25796(17) 0.46205(18) 0.0550 1.0000 Uani . . . . . .
F85 F -0.14510(18) 0.14353(14) 0.46198(16) 0.0477 1.0000 Uani . . . . . .
F86 F -0.0439(2) 0.24667(19) 0.56970(15) 0.0664 1.0000 Uani . . . . . .
F88 F 0.0980(2) -0.04946(14) 0.42313(18) 0.0547 1.0000 Uani . . . . . .
F89 F 0.2475(2) -0.02413(15) 0.39545(19) 0.0618 1.0000 Uani . . . . . .
F90 F 0.2362(3) 0.02756(16) 0.52023(17) 0.0911 1.0000 Uani . . . . . .
F98 F 0.4322(2) 0.57334(15) 0.68149(13) 0.0468 1.0000 Uani . . . . . .
F99 F 0.3003(2) 0.48316(13) 0.67134(13) 0.0471 1.0000 Uani . . . . . .
F100 F 0.2691(2) 0.58724(13) 0.65518(13) 0.0407 1.0000 Uani . . . . . .
F102 F 0.3344(3) 0.48498(13) 0.29567(13) 0.0671 1.0000 Uani . . . . . .
F103 F 0.2948(2) 0.58830(15) 0.38859(16) 0.0456 1.0000 Uani . . . . . .
F104 F 0.45876(18) 0.57569(14) 0.40002(14) 0.0389 1.0000 Uani . . . . . .
N1 N 0.6132(2) 0.13266(16) 0.93085(17) 0.0216 1.0000 Uani . . . . . .
C1 C 0.5199(3) 0.23576(18) 0.99347(18) 0.0129 1.0000 Uani . . . . . .
C2 C 0.5214(3) 0.14925(19) 0.96380(19) 0.0160 1.0000 Uani . . . . . .
C3 C 0.4629(3) 0.0901(2) 0.9880(2) 0.0244 1.0000 Uani . . . . . .
C4 C 0.5143(3) 0.34299(19) 0.78268(19) 0.0165 1.0000 Uani . . . . . .
C5 C 0.4800(3) 0.4026(2) 0.7650(2) 0.0234 1.0000 Uani . . . . . .
C6 C 0.4979(3) 0.4828(2) 0.8276(2) 0.0303 1.0000 Uani . . . . . .
C7 C 0.5499(4) 0.5027(2) 0.9072(2) 0.0374 1.0000 Uani . . . . . .
C8 C 0.5865(3) 0.4429(2) 0.9250(2) 0.0280 1.0000 Uani . . . . . .
C9 C 0.6806(3) 0.32930(18) 0.99056(19) 0.0140 1.0000 Uani . . . . . .
C10 C 0.6272(3) 0.30008(18) 1.03617(19) 0.0145 1.0000 Uani . . . . . .
C11 C 0.5692(3) 0.36232(19) 0.86264(19) 0.0158 1.0000 Uani . . . . . .
C15 C 0.4195(3) 0.25974(18) 1.02045(19) 0.0135 1.0000 Uani . . . . . .
C16 C 0.3229(3) 0.23657(18) 0.96009(19) 0.0154 1.0000 Uani . U . . . .
C18 C 0.2212(3) 0.09139(19) 0.81243(19) 0.0157 1.0000 Uani . . . . . .
C19 C 0.1150(3) 0.0918(2) 0.7792(2) 0.0219 1.0000 Uani . . . . . .
C20 C 0.0288(3) 0.0251(2) 0.7565(2) 0.0273 1.0000 Uani . . . . . .
C21 C 0.0478(3) -0.0427(2) 0.7656(2) 0.0263 1.0000 Uani . . . . . .
C22 C 0.1534(3) -0.0442(2) 0.7981(2) 0.0224 1.0000 Uani . . . . . .
C23 C 0.2395(3) 0.0221(2) 0.8213(2) 0.0188 1.0000 Uani . . . . . .
C24 C 0.2861(3) 0.24181(19) 0.8050(2) 0.0169 1.0000 Uani . . . . . .
C25 C 0.2756(3) 0.3226(2) 0.8507(2) 0.0228 1.0000 Uani . . . . . .
C26 C 0.2349(3) 0.3661(2) 0.8108(3) 0.0303 1.0000 Uani . . . . . .
C27 C 0.2066(3) 0.3298(2) 0.7261(3) 0.0325 1.0000 Uani . . . . . .
C28 C 0.2180(3) 0.2504(2) 0.6798(2) 0.0335 1.0000 Uani . . . . . .
C29 C 0.2578(3) 0.2070(2) 0.7194(2) 0.0240 1.0000 Uani . . . . . .
C30 C 0.2244(3) 0.2518(2) 0.9806(2) 0.0236 1.0000 Uani . U . . . .
C31 C 0.2208(3) 0.2925(2) 1.0624(2) 0.0278 1.0000 Uani . U . . . .
C32 C 0.3164(3) 0.3162(2) 1.1230(2) 0.0273 1.0000 Uani . . . . . .
C33 C 0.4146(3) 0.30025(19) 1.1031(2) 0.0200 1.0000 Uani . . . . . .
C34 C 0.6787(3) 0.3287(2) 1.1196(2) 0.0195 1.0000 Uani . . . . . .
C35 C 0.7777(3) 0.3869(2) 1.1567(2) 0.0214 1.0000 Uani . . . . . .
C36 C 0.8280(3) 0.4163(2) 1.1114(2) 0.0211 1.0000 Uani . . . . . .
C37 C 0.7813(3) 0.3871(2) 1.0281(2) 0.0183 1.0000 Uani . . . . . .
C38 C 0.7349(3) 0.2658(2) 0.8366(2) 0.0197 1.0000 Uani . . . . . .
C39 C 0.8072(3) 0.2241(2) 0.8595(3) 0.0333 1.0000 Uani . . . . . .
C40 C 0.8942(3) 0.2052(2) 0.8244(3) 0.0385 1.0000 Uani . . . . . .
C41 C 0.9094(3) 0.2259(3) 0.7638(3) 0.0440 1.0000 Uani . . . . . .
C42 C 0.8407(4) 0.2665(4) 0.7401(2) 0.0530 1.0000 Uani . . . . . .
C43 C 0.7530(3) 0.2876(3) 0.7765(2) 0.0387 1.0000 Uani . . . . . .
C45 C 0.3651(3) -0.00570(19) 0.6774(2) 0.0189 1.0000 Uani . . . . . .
C46 C 0.5191(3) 0.1082(2) 0.6674(2) 0.0280 1.0000 Uani . . . . . .
C47 C 0.5884(3) 0.0081(2) 0.7366(2) 0.0263 1.0000 Uani . . . . . .
C49 C 0.6178(3) 0.2187(2) 0.5383(2) 0.0187 1.0000 Uani . . . . . .
C52 C 0.5638(3) 0.22570(17) 0.46454(18) 0.0116 1.0000 Uani . . . . . .
C53 C 0.6195(2) 0.21614(18) 0.40345(19) 0.0119 1.0000 Uani . . . . . .
C54 C 0.5655(3) 0.21836(17) 0.33385(18) 0.0116 1.0000 Uani . . . . . .
C55 C 0.6195(3) 0.2021(2) 0.2645(2) 0.0169 1.0000 Uani . . . . . .
C59 C 0.4579(2) 0.22903(17) 0.32461(18) 0.0113 1.0000 Uani . . . . . .
C60 C 0.3993(3) 0.23632(17) 0.38390(18) 0.0115 1.0000 Uani . . . . . .
C61 C 0.4573(3) 0.23570(18) 0.45442(19) 0.0133 1.0000 Uani . . . . . .
C63 C 0.2062(2) 0.21056(18) 0.27932(19) 0.0123 1.0000 Uani . . . . . .
C64 C 0.1226(3) 0.24213(18) 0.25190(19) 0.0156 1.0000 Uani . . . . . .
C65 C 0.0625(3) 0.20492(19) 0.1702(2) 0.0188 1.0000 Uani . . . . . .
C66 C -0.0262(3) 0.2424(2) 0.1473(2) 0.0261 1.0000 Uani . . . . . .
C70 C 0.0840(3) 0.1339(2) 0.1108(2) 0.0208 1.0000 Uani . . . . . .
C71 C 0.1649(3) 0.10020(19) 0.13673(19) 0.0163 1.0000 Uani . . . . . .
C72 C 0.2226(3) 0.13709(18) 0.21858(19) 0.0141 1.0000 Uani . . . . . .
C73 C 0.1911(3) 0.0232(2) 0.0765(2) 0.0226 1.0000 Uani . . . . . .
C77 C 0.2023(3) 0.20307(18) 0.41467(18) 0.0130 1.0000 Uani . . . . . .
C78 C 0.2239(3) 0.13107(19) 0.41643(19) 0.0161 1.0000 Uani . . . . . .
C79 C 0.1565(3) 0.08547(19) 0.4413(2) 0.0163 1.0000 Uani . . . . . .
C80 C 0.0639(3) 0.1097(2) 0.4647(2) 0.0206 1.0000 Uani . . . . . .
C81 C 0.0396(3) 0.18036(19) 0.4625(2) 0.0166 1.0000 Uani . . . . . .
C82 C 0.1077(3) 0.22620(19) 0.43867(19) 0.0154 1.0000 Uani . . . . . .
C83 C -0.0600(3) 0.2068(2) 0.4886(2) 0.0244 1.0000 Uani . . . . . .
C87 C 0.1857(3) 0.0112(2) 0.4459(2) 0.0276 1.0000 Uani . . . . . .
C91 C 0.2897(2) 0.35175(18) 0.42332(18) 0.0122 1.0000 Uani . . . . . .
C92 C 0.3122(3) 0.39834(18) 0.38247(18) 0.0139 1.0000 Uani . . . . . .
C93 C 0.3363(3) 0.48395(19) 0.42187(19) 0.0167 1.0000 Uani . . . . . .
C94 C 0.3417(3) 0.52751(19) 0.5053(2) 0.0194 1.0000 Uani . . . . . .
C95 C 0.3218(3) 0.48338(19) 0.54762(19) 0.0167 1.0000 Uani . . . . . .
C96 C 0.2955(3) 0.39731(18) 0.50744(19) 0.0148 1.0000 Uani . . . . . .
C97 C 0.3292(3) 0.5308(2) 0.6376(2) 0.0263 1.0000 Uani . . . . . .
C101 C 0.3563(3) 0.5319(2) 0.3756(2) 0.0249 1.0000 Uani . . . . . .
C105 C 0.8531(8) 0.4945(6) 0.8482(7) 0.0628 0.5000 Uani . . . . . .
C106 C 0.9323(4) 0.4978(3) 0.9304(3) 0.0593 1.0000 Uani . . . . . .
C107 C 0.9350(5) 0.5572(3) 1.0090(4) 0.0644 1.0000 Uani . . . . . .
C108 C 1.0027(4) 0.5586(3) 1.0777(3) 0.0537 1.0000 Uani . . . . . .
C109 C -0.0190(4) 0.5252(3) 0.6111(4) 0.0666 1.0000 Uani . . . . . .
C110 C -0.0062(4) 0.4744(3) 0.5229(4) 0.0738 1.0000 Uani . . . . . .
C111 C -0.0209(5) 0.4751(4) 0.6577(4) 0.0898 1.0000 Uani . . . . . .
B1 B 0.2740(3) 0.2507(2) 0.3752(2) 0.0130 1.0000 Uani . . . . . .
H33 H 0.3891 0.0985 0.9907 0.0384 1.0000 Uiso . . . . . .
H32 H 0.5042 0.0992 1.0416 0.0379 1.0000 Uiso . . . . . .
H31 H 0.4575 0.0334 0.9469 0.0379 1.0000 Uiso . . . . . .
H41 H 0.5005 0.2870 0.7400 0.0209 1.0000 Uiso . . . . . .
H51 H 0.4439 0.3880 0.7093 0.0290 1.0000 Uiso . . . . . .
H61 H 0.4731 0.5236 0.8153 0.0375 1.0000 Uiso . . . . . .
H71 H 0.5610 0.5582 0.9509 0.0455 1.0000 Uiso . . . . . .
H81 H 0.6240 0.4575 0.9816 0.0333 1.0000 Uiso . . . . . .
H191 H 0.1015 0.1393 0.7727 0.0272 1.0000 Uiso . . . . . .
H201 H -0.0460 0.0259 0.7342 0.0335 1.0000 Uiso . . . . . .
H211 H -0.0123 -0.0888 0.7493 0.0309 1.0000 Uiso . . . . . .
H221 H 0.1678 -0.0917 0.8046 0.0271 1.0000 Uiso . . . . . .
H231 H 0.3148 0.0215 0.8436 0.0225 1.0000 Uiso . . . . . .
H251 H 0.2961 0.3489 0.9102 0.0276 1.0000 Uiso . . . . . .
H261 H 0.2269 0.4214 0.8428 0.0384 1.0000 Uiso . . . . . .
H271 H 0.1777 0.3600 0.6986 0.0392 1.0000 Uiso . . . . . .
H281 H 0.1973 0.2249 0.6198 0.0413 1.0000 Uiso . . . . . .
H291 H 0.2667 0.1514 0.6877 0.0302 1.0000 Uiso . . . . . .
H301 H 0.1583 0.2333 0.9379 0.0284 1.0000 Uiso . . . . . .
H311 H 0.1531 0.3041 1.0764 0.0350 1.0000 Uiso . . . . . .
H321 H 0.3139 0.3445 1.1794 0.0332 1.0000 Uiso . . . . . .
H331 H 0.4806 0.3167 1.1458 0.0256 1.0000 Uiso . . . . . .
H341 H 0.6448 0.3081 1.1519 0.0244 1.0000 Uiso . . . . . .
H351 H 0.8123 0.4065 1.2142 0.0264 1.0000 Uiso . . . . . .
H361 H 0.8965 0.4568 1.1378 0.0254 1.0000 Uiso . . . . . .
H371 H 0.8179 0.4070 0.9964 0.0224 1.0000 Uiso . . . . . .
H391 H 0.7964 0.2080 0.9021 0.0411 1.0000 Uiso . . . . . .
H401 H 0.9452 0.1769 0.8417 0.0482 1.0000 Uiso . . . . . .
H411 H 0.9701 0.2116 0.7379 0.0523 1.0000 Uiso . . . . . .
H421 H 0.8529 0.2809 0.6983 0.0629 1.0000 Uiso . . . . . .
H431 H 0.7062 0.3186 0.7611 0.0501 1.0000 Uiso . . . . . .
H452 H 0.3460 -0.0385 0.7034 0.0302 1.0000 Uiso . . . . . .
H451 H 0.3772 -0.0411 0.6242 0.0304 1.0000 Uiso . . . . . .
H453 H 0.3051 0.0203 0.6701 0.0303 1.0000 Uiso . . . . . .
H461 H 0.5922 0.1431 0.6869 0.0428 1.0000 Uiso . . . . . .
H462 H 0.5143 0.0610 0.6158 0.0433 1.0000 Uiso . . . . . .
H463 H 0.4643 0.1394 0.6590 0.0429 1.0000 Uiso . . . . . .
H473 H 0.6640 0.0410 0.7591 0.0399 1.0000 Uiso . . . . . .
H472 H 0.5752 -0.0216 0.7666 0.0403 1.0000 Uiso . . . . . .
H471 H 0.5817 -0.0325 0.6798 0.0404 1.0000 Uiso . . . . . .
H531 H 0.6936 0.2087 0.4097 0.0156 1.0000 Uiso . . . . . .
H591 H 0.4235 0.2305 0.2747 0.0144 1.0000 Uiso . . . . . .
H611 H 0.4216 0.2421 0.4983 0.0161 1.0000 Uiso . . . . . .
H641 H 0.1058 0.2917 0.2909 0.0197 1.0000 Uiso . . . . . .
H701 H 0.0453 0.1099 0.0536 0.0253 1.0000 Uiso . . . . . .
H721 H 0.2779 0.1110 0.2337 0.0177 1.0000 Uiso . . . . . .
H781 H 0.2877 0.1113 0.3997 0.0202 1.0000 Uiso . . . . . .
H801 H 0.0171 0.0781 0.4811 0.0247 1.0000 Uiso . . . . . .
H821 H 0.0885 0.2751 0.4384 0.0204 1.0000 Uiso . . . . . .
H921 H 0.3102 0.3697 0.3242 0.0172 1.0000 Uiso . . . . . .
H941 H 0.3590 0.5872 0.5329 0.0245 1.0000 Uiso . . . . . .
H961 H 0.2819 0.3681 0.5385 0.0190 1.0000 Uiso . . . . . .
H1051 H 0.8571 0.4447 0.7995 0.0871 0.5000 Uiso . . . . . .
H1052 H 0.8792 0.5422 0.8430 0.0870 0.5000 Uiso . . . . . .
H1053 H 0.7796 0.4912 0.8541 0.0872 0.5000 Uiso . . . . . .
H1071 H 0.8894 0.5976 1.0159 0.0796 1.0000 Uiso . . . . . .
H1081 H 1.0026 0.6004 1.1324 0.0666 1.0000 Uiso . . . . . .
H1091 H 0.0418 0.5765 0.6403 0.0810 1.0000 Uiso . . . . . .
H1092 H -0.0888 0.5433 0.6070 0.0812 1.0000 Uiso . . . . . .
H1101 H 0.0604 0.4515 0.5266 0.0844 1.0000 Uiso . . . . . .
H1102 H -0.0691 0.4260 0.4885 0.0838 1.0000 Uiso . . . . . .
H1113 H -0.0371 0.5074 0.7142 0.1274 1.0000 Uiso . . . . . .
H1112 H 0.0514 0.4592 0.6670 0.1270 1.0000 Uiso . . . . . .
H1111 H -0.0792 0.4243 0.6255 0.1270 1.0000 Uiso . . . . . .
H12 H 0.6762 0.1729 0.9630 0.0326 1.0000 Uiso . . . . . .
H11 H 0.6121 0.0782 0.9069 0.0326 1.0000 Uiso . . . . . .
H1061 H 0.8867 0.4958 0.8820 0.0724 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.082733(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P1 . 2.1472(10) yes
Co1 . P2 . 2.2399(9) yes
Co1 . P3 . 2.2288(9) yes
Co1 . N1 . 2.026(3) yes
Co1 . C1 . 2.043(3) yes
Co1 . C2 . 1.930(3) yes
P1 . C16 . 1.823(3) yes
P1 . C18 . 1.838(3) yes
P1 . C24 . 1.828(3) yes
P2 . C9 . 1.817(3) yes
P2 . C11 . 1.828(3) yes
P2 . C38 . 1.841(3) yes
P3 . C45 . 1.820(3) yes
P3 . C46 . 1.821(3) yes
P3 . C47 . 1.825(4) yes
F48 . C49 . 1.337(4) yes
F50 . C49 . 1.331(4) yes
F51 . C49 . 1.351(4) yes
F56 . C55 . 1.338(4) yes
F57 . C55 . 1.357(4) yes
F58 . C55 . 1.327(4) yes
F67 . C66 . 1.326(4) yes
F68 . C66 . 1.334(4) yes
F69 . C66 . 1.323(4) yes
F74 . C73 . 1.353(4) yes
F75 . C73 . 1.329(4) yes
F76 . C73 . 1.340(4) yes
F84 . C83 . 1.326(4) yes
F85 . C83 . 1.332(4) yes
F86 . C83 . 1.323(4) yes
F88 . C87 . 1.336(4) yes
F89 . C87 . 1.326(4) yes
F90 . C87 . 1.305(4) yes
F98 . C97 . 1.348(4) yes
F99 . C97 . 1.331(4) yes
F100 . C97 . 1.326(4) yes
F102 . C101 . 1.309(4) yes
F103 . C101 . 1.340(4) yes
F104 . C101 . 1.329(4) yes
N1 . C2 . 1.411(4) yes
N1 . H12 . 0.923 no
N1 . H11 . 0.900 no
C1 . C2 . 1.446(4) yes
C1 . C10 . 1.517(4) yes
C1 . C15 . 1.493(4) yes
C2 . C3 . 1.506(4) yes
C3 . H33 . 0.974 no
C3 . H32 . 0.977 no
C3 . H31 . 0.975 no
C4 . C5 . 1.376(5) yes
C4 . C11 . 1.398(4) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.385(5) yes
C5 . H51 . 0.961 no
C6 . C7 . 1.378(5) yes
C6 . H61 . 0.951 no
C7 . C8 . 1.391(5) yes
C7 . H71 . 0.964 no
C8 . C11 . 1.389(5) yes
C8 . H81 . 0.981 no
C9 . C10 . 1.400(4) yes
C9 . C37 . 1.402(4) yes
C10 . C34 . 1.405(4) yes
C15 . C16 . 1.393(4) yes
C15 . C33 . 1.402(4) yes
C16 . C30 . 1.393(5) yes
C18 . C19 . 1.390(5) yes
C18 . C23 . 1.398(4) yes
C19 . C20 . 1.393(5) yes
C19 . H191 . 0.965 no
C20 . C21 . 1.376(5) yes
C20 . H201 . 0.976 no
C21 . C22 . 1.384(5) yes
C21 . H211 . 0.964 no
C22 . C23 . 1.386(4) yes
C22 . H221 . 0.969 no
C23 . H231 . 0.980 no
C24 . C25 . 1.393(5) yes
C24 . C29 . 1.391(5) yes
C25 . C26 . 1.398(5) yes
C25 . H251 . 0.965 no
C26 . C27 . 1.375(5) yes
C26 . H261 . 0.961 no
C27 . C28 . 1.380(5) yes
C27 . H271 . 0.969 no
C28 . C29 . 1.388(5) yes
C28 . H281 . 0.975 no
C29 . H291 . 0.966 no
C30 . C31 . 1.384(5) yes
C30 . H301 . 0.961 no
C31 . C32 . 1.384(5) yes
C31 . H311 . 0.960 no
C32 . C33 . 1.388(5) yes
C32 . H321 . 0.954 no
C33 . H331 . 0.963 no
C34 . C35 . 1.390(5) yes
C34 . H341 . 0.964 no
C35 . C36 . 1.377(5) yes
C35 . H351 . 0.966 no
C36 . C37 . 1.388(5) yes
C36 . H361 . 0.963 no
C37 . H371 . 0.966 no
C38 . C39 . 1.397(5) yes
C38 . C43 . 1.382(5) yes
C39 . C40 . 1.380(5) yes
C39 . H391 . 0.981 no
C40 . C41 . 1.371(6) yes
C40 . H401 . 0.977 no
C41 . C42 . 1.356(6) yes
C41 . H411 . 0.979 no
C42 . C43 . 1.406(6) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.965 no
C45 . H452 . 0.954 no
C45 . H451 . 0.969 no
C45 . H453 . 0.971 no
C46 . H461 . 0.970 no
C46 . H462 . 0.959 no
C46 . H463 . 0.991 no
C47 . H473 . 0.980 no
C47 . H472 . 0.954 no
C47 . H471 . 0.973 no
C49 . C52 . 1.494(4) yes
C52 . C53 . 1.393(4) yes
C52 . C61 . 1.380(4) yes
C53 . C54 . 1.380(4) yes
C53 . H531 . 0.962 no
C54 . C55 . 1.493(4) yes
C54 . C59 . 1.397(4) yes
C59 . C60 . 1.396(4) yes
C59 . H591 . 0.971 no
C60 . C61 . 1.398(4) yes
C60 . B1 . 1.638(5) yes
C61 . H611 . 0.966 no
C63 . C64 . 1.400(4) yes
C63 . C72 . 1.403(4) yes
C63 . B1 . 1.628(5) yes
C64 . C65 . 1.390(5) yes
C64 . H641 . 0.964 no
C65 . C66 . 1.491(5) yes
C65 . C70 . 1.392(5) yes
C70 . C71 . 1.390(5) yes
C70 . H701 . 0.965 no
C71 . C72 . 1.385(4) yes
C71 . C73 . 1.495(5) yes
C72 . H721 . 0.969 no
C77 . C78 . 1.401(4) yes
C77 . C82 . 1.401(4) yes
C77 . B1 . 1.645(4) yes
C78 . C79 . 1.392(4) yes
C78 . H781 . 0.972 no
C79 . C80 . 1.377(5) yes
C79 . C87 . 1.496(5) yes
C80 . C81 . 1.391(5) yes
C80 . H801 . 0.954 no
C81 . C82 . 1.386(4) yes
C81 . C83 . 1.490(5) yes
C82 . H821 . 0.965 no
C91 . C92 . 1.403(4) yes
C91 . C96 . 1.399(4) yes
C91 . B1 . 1.645(4) yes
C92 . C93 . 1.384(4) yes
C92 . H921 . 0.970 no
C93 . C94 . 1.386(4) yes
C93 . C101 . 1.504(4) yes
C94 . C95 . 1.382(4) yes
C94 . H941 . 0.964 no
C95 . C96 . 1.391(4) yes
C95 . C97 . 1.491(5) yes
C96 . H961 . 0.965 no
C105 . C106 . 1.655(12) yes
C105 . H1051 . 0.984 no
C105 . H1052 . 0.951 no
C105 . H1053 . 0.955 no
C105 . H1061 . 0.686 no
C106 . C108 2_767 1.381(7) yes
C106 . C107 . 1.385(7) yes
C106 . H1061 . 0.969 no
C107 . C108 . 1.404(8) yes
C107 . H1071 . 0.978 no
C108 . H1081 . 0.972 no
C109 . C110 . 1.542(8) yes
C109 . C111 . 1.516(9) yes
C109 . H1091 . 1.006 no
C109 . H1092 . 0.989 no
C110 . C110 2_566 1.530(12) yes
C110 . H1101 . 0.997 no
C110 . H1102 . 0.997 no
C111 . H1113 . 1.028 no
C111 . H1112 . 1.009 no
C111 . H1111 . 0.986 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Co1 . P2 . 111.09(3) yes
P1 . Co1 . P3 . 98.14(4) yes
P2 . Co1 . P3 . 103.58(3) yes
P1 . Co1 . N1 . 141.18(8) yes
P2 . Co1 . N1 . 98.41(8) yes
P3 . Co1 . N1 . 98.81(8) yes
P1 . Co1 . C1 . 86.79(9) yes
P2 . Co1 . C1 . 86.10(8) yes
P3 . Co1 . C1 . 166.54(8) yes
N1 . Co1 . C1 . 70.17(12) yes
P1 . Co1 . C2 . 100.61(10) yes
P2 . Co1 . C2 . 117.39(10) yes
P3 . Co1 . C2 . 123.97(10) yes
N1 . Co1 . C2 . 41.71(12) yes
C1 . Co1 . C2 . 42.58(12) yes
Co1 . P1 . C16 . 103.60(11) yes
Co1 . P1 . C18 . 121.41(11) yes
C16 . P1 . C18 . 100.45(14) yes
Co1 . P1 . C24 . 121.34(11) yes
C16 . P1 . C24 . 104.53(15) yes
C18 . P1 . C24 . 102.40(15) yes
Co1 . P2 . C9 . 99.66(10) yes
Co1 . P2 . C11 . 124.60(11) yes
C9 . P2 . C11 . 105.24(14) yes
Co1 . P2 . C38 . 118.74(11) yes
C9 . P2 . C38 . 101.01(15) yes
C11 . P2 . C38 . 103.99(15) yes
Co1 . P3 . C45 . 122.91(11) yes
Co1 . P3 . C46 . 117.41(11) yes
C45 . P3 . C46 . 99.03(16) yes
Co1 . P3 . C47 . 112.46(12) yes
C45 . P3 . C47 . 100.45(16) yes
C46 . P3 . C47 . 101.18(17) yes
Co1 . N1 . C2 . 65.50(17) yes
Co1 . N1 . H12 . 113.7 no
C2 . N1 . H12 . 112.7 no
Co1 . N1 . H11 . 116.0 no
C2 . N1 . H11 . 111.7 no
H12 . N1 . H11 . 123.1 no
Co1 . C1 . C2 . 64.52(16) yes
Co1 . C1 . C10 . 112.1(2) yes
C2 . C1 . C10 . 119.2(3) yes
Co1 . C1 . C15 . 116.6(2) yes
C2 . C1 . C15 . 115.4(3) yes
C10 . C1 . C15 . 117.7(3) yes
C1 . C2 . N1 . 109.9(3) yes
C1 . C2 . Co1 . 72.90(17) yes
N1 . C2 . Co1 . 72.80(17) yes
C1 . C2 . C3 . 126.9(3) yes
N1 . C2 . C3 . 120.1(3) yes
Co1 . C2 . C3 . 136.8(2) yes
C2 . C3 . H33 . 110.1 no
C2 . C3 . H32 . 109.2 no
H33 . C3 . H32 . 110.0 no
C2 . C3 . H31 . 109.6 no
H33 . C3 . H31 . 108.6 no
H32 . C3 . H31 . 109.3 no
C5 . C4 . C11 . 121.1(3) yes
C5 . C4 . H41 . 120.3 no
C11 . C4 . H41 . 118.7 no
C4 . C5 . C6 . 119.6(3) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 120.9 no
C5 . C6 . C7 . 120.2(3) yes
C5 . C6 . H61 . 119.4 no
C7 . C6 . H61 . 120.5 no
C6 . C7 . C8 . 120.3(3) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 119.6 no
C7 . C8 . C11 . 120.0(3) yes
C7 . C8 . H81 . 119.9 no
C11 . C8 . H81 . 120.0 no
P2 . C9 . C10 . 114.8(2) yes
P2 . C9 . C37 . 124.5(2) yes
C10 . C9 . C37 . 120.6(3) yes
C1 . C10 . C9 . 119.5(3) yes
C1 . C10 . C34 . 122.3(3) yes
C9 . C10 . C34 . 118.1(3) yes
P2 . C11 . C4 . 118.6(2) yes
P2 . C11 . C8 . 122.6(3) yes
C4 . C11 . C8 . 118.8(3) yes
C1 . C15 . C16 . 118.3(3) yes
C1 . C15 . C33 . 124.1(3) yes
C16 . C15 . C33 . 117.6(3) yes
P1 . C16 . C15 . 114.6(2) yes
P1 . C16 . C30 . 123.8(3) yes
C15 . C16 . C30 . 121.5(3) yes
P1 . C18 . C19 . 122.7(2) yes
P1 . C18 . C23 . 118.5(2) yes
C19 . C18 . C23 . 118.5(3) yes
C18 . C19 . C20 . 120.5(3) yes
C18 . C19 . H191 . 119.2 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . C21 . 120.5(3) yes
C19 . C20 . H201 . 120.4 no
C21 . C20 . H201 . 119.1 no
C20 . C21 . C22 . 119.7(3) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 120.4 no
C21 . C22 . C23 . 120.2(3) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 119.3 no
C18 . C23 . C22 . 120.7(3) yes
C18 . C23 . H231 . 118.3 no
C22 . C23 . H231 . 121.0 no
P1 . C24 . C25 . 121.9(3) yes
P1 . C24 . C29 . 119.9(2) yes
C25 . C24 . C29 . 118.3(3) yes
C24 . C25 . C26 . 120.3(3) yes
C24 . C25 . H251 . 120.2 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . C27 . 120.2(3) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C28 . 120.3(3) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 119.5(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 120.5 no
C24 . C29 . C28 . 121.4(3) yes
C24 . C29 . H291 . 118.3 no
C28 . C29 . H291 . 120.3 no
C16 . C30 . C31 . 120.4(3) yes
C16 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 118.6(3) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 121.2 no
C31 . C32 . C33 . 121.4(3) yes
C31 . C32 . H321 . 118.6 no
C33 . C32 . H321 . 120.0 no
C15 . C33 . C32 . 120.5(3) yes
C15 . C33 . H331 . 118.8 no
C32 . C33 . H331 . 120.7 no
C10 . C34 . C35 . 121.0(3) yes
C10 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 119.2 no
C34 . C35 . C36 . 120.1(3) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 119.4 no
C35 . C36 . C37 . 120.3(3) yes
C35 . C36 . H361 . 119.4 no
C37 . C36 . H361 . 120.2 no
C9 . C37 . C36 . 119.8(3) yes
C9 . C37 . H371 . 120.3 no
C36 . C37 . H371 . 119.9 no
P2 . C38 . C39 . 118.3(3) yes
P2 . C38 . C43 . 123.8(3) yes
C39 . C38 . C43 . 117.6(3) yes
C38 . C39 . C40 . 122.0(4) yes
C38 . C39 . H391 . 119.3 no
C40 . C39 . H391 . 118.7 no
C39 . C40 . C41 . 119.5(4) yes
C39 . C40 . H401 . 121.4 no
C41 . C40 . H401 . 119.2 no
C40 . C41 . C42 . 120.1(4) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 120.2 no
C41 . C42 . C43 . 121.0(4) yes
C41 . C42 . H421 . 118.9 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C38 . 119.9(4) yes
C42 . C43 . H431 . 120.8 no
C38 . C43 . H431 . 119.3 no
P3 . C45 . H452 . 110.0 no
P3 . C45 . H451 . 109.3 no
H452 . C45 . H451 . 109.0 no
P3 . C45 . H453 . 109.9 no
H452 . C45 . H453 . 108.6 no
H451 . C45 . H453 . 109.9 no
P3 . C46 . H461 . 110.7 no
P3 . C46 . H462 . 109.0 no
H461 . C46 . H462 . 108.8 no
P3 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 109.8 no
H462 . C46 . H463 . 109.2 no
P3 . C47 . H473 . 111.4 no
P3 . C47 . H472 . 110.6 no
H473 . C47 . H472 . 109.0 no
P3 . C47 . H471 . 110.5 no
H473 . C47 . H471 . 107.7 no
H472 . C47 . H471 . 107.4 no
F51 . C49 . F48 . 105.6(3) yes
F51 . C49 . F50 . 105.9(3) yes
F48 . C49 . F50 . 107.4(3) yes
F51 . C49 . C52 . 111.3(3) yes
F48 . C49 . C52 . 113.0(3) yes
F50 . C49 . C52 . 113.1(3) yes
C49 . C52 . C53 . 119.1(3) yes
C49 . C52 . C61 . 120.3(3) yes
C53 . C52 . C61 . 120.5(3) yes
C52 . C53 . C54 . 117.9(3) yes
C52 . C53 . H531 . 121.1 no
C54 . C53 . H531 . 120.9 no
C53 . C54 . C55 . 119.3(3) yes
C53 . C54 . C59 . 121.0(3) yes
C55 . C54 . C59 . 119.4(3) yes
C54 . C55 . F57 . 111.8(2) yes
C54 . C55 . F56 . 113.1(3) yes
F57 . C55 . F56 . 104.6(3) yes
C54 . C55 . F58 . 113.9(3) yes
F57 . C55 . F58 . 105.5(3) yes
F56 . C55 . F58 . 107.3(3) yes
C54 . C59 . C60 . 122.1(3) yes
C54 . C59 . H591 . 118.0 no
C60 . C59 . H591 . 119.9 no
C59 . C60 . C61 . 115.4(3) yes
C59 . C60 . B1 . 122.9(3) yes
C61 . C60 . B1 . 121.6(3) yes
C60 . C61 . C52 . 123.1(3) yes
C60 . C61 . H611 . 119.1 no
C52 . C61 . H611 . 117.8 no
C64 . C63 . C72 . 114.8(3) yes
C64 . C63 . B1 . 123.5(3) yes
C72 . C63 . B1 . 121.5(3) yes
C63 . C64 . C65 . 122.6(3) yes
C63 . C64 . H641 . 119.0 no
C65 . C64 . H641 . 118.4 no
C64 . C65 . C66 . 118.7(3) yes
C64 . C65 . C70 . 121.0(3) yes
C66 . C65 . C70 . 120.3(3) yes
C65 . C66 . F68 . 113.7(3) yes
C65 . C66 . F67 . 112.7(3) yes
F68 . C66 . F67 . 104.3(3) yes
C65 . C66 . F69 . 112.9(3) yes
F68 . C66 . F69 . 107.0(3) yes
F67 . C66 . F69 . 105.5(3) yes
C65 . C70 . C71 . 117.5(3) yes
C65 . C70 . H701 . 121.1 no
C71 . C70 . H701 . 121.4 no
C70 . C71 . C72 . 120.7(3) yes
C70 . C71 . C73 . 120.4(3) yes
C72 . C71 . C73 . 118.8(3) yes
C63 . C72 . C71 . 123.2(3) yes
C63 . C72 . H721 . 119.2 no
C71 . C72 . H721 . 117.6 no
C71 . C73 . F74 . 112.1(3) yes
C71 . C73 . F76 . 112.6(3) yes
F74 . C73 . F76 . 104.7(3) yes
C71 . C73 . F75 . 113.8(3) yes
F74 . C73 . F75 . 106.4(3) yes
F76 . C73 . F75 . 106.7(3) yes
C78 . C77 . C82 . 116.0(3) yes
C78 . C77 . B1 . 122.0(3) yes
C82 . C77 . B1 . 121.6(3) yes
C77 . C78 . C79 . 122.3(3) yes
C77 . C78 . H781 . 119.9 no
C79 . C78 . H781 . 117.7 no
C78 . C79 . C80 . 120.4(3) yes
C78 . C79 . C87 . 120.4(3) yes
C80 . C79 . C87 . 119.2(3) yes
C79 . C80 . C81 . 118.5(3) yes
C79 . C80 . H801 . 120.5 no
C81 . C80 . H801 . 120.9 no
C80 . C81 . C82 . 120.9(3) yes
C80 . C81 . C83 . 118.4(3) yes
C82 . C81 . C83 . 120.7(3) yes
C77 . C82 . C81 . 121.8(3) yes
C77 . C82 . H821 . 119.6 no
C81 . C82 . H821 . 118.5 no
C81 . C83 . F85 . 112.8(3) yes
C81 . C83 . F84 . 113.6(3) yes
F85 . C83 . F84 . 106.1(3) yes
C81 . C83 . F86 . 112.6(3) yes
F85 . C83 . F86 . 105.9(3) yes
F84 . C83 . F86 . 105.2(3) yes
C79 . C87 . F88 . 112.6(3) yes
C79 . C87 . F89 . 113.2(3) yes
F88 . C87 . F89 . 103.8(3) yes
C79 . C87 . F90 . 112.9(3) yes
F88 . C87 . F90 . 105.9(3) yes
F89 . C87 . F90 . 107.8(4) yes
C92 . C91 . C96 . 115.8(3) yes
C92 . C91 . B1 . 119.9(3) yes
C96 . C91 . B1 . 123.8(3) yes
C91 . C92 . C93 . 122.6(3) yes
C91 . C92 . H921 . 119.0 no
C93 . C92 . H921 . 118.4 no
C92 . C93 . C94 . 120.4(3) yes
C92 . C93 . C101 . 121.2(3) yes
C94 . C93 . C101 . 118.4(3) yes
C93 . C94 . C95 . 118.4(3) yes
C93 . C94 . H941 . 120.5 no
C95 . C94 . H941 . 121.1 no
C94 . C95 . C96 . 121.0(3) yes
C94 . C95 . C97 . 117.9(3) yes
C96 . C95 . C97 . 121.0(3) yes
C91 . C96 . C95 . 121.8(3) yes
C91 . C96 . H961 . 118.9 no
C95 . C96 . H961 . 119.2 no
C95 . C97 . F98 . 112.4(3) yes
C95 . C97 . F99 . 113.4(3) yes
F98 . C97 . F99 . 104.9(3) yes
C95 . C97 . F100 . 113.3(3) yes
F98 . C97 . F100 . 104.9(3) yes
F99 . C97 . F100 . 107.3(3) yes
C93 . C101 . F103 . 111.6(3) yes
C93 . C101 . F104 . 112.7(3) yes
F103 . C101 . F104 . 104.4(3) yes
C93 . C101 . F102 . 113.1(3) yes
F103 . C101 . F102 . 106.8(3) yes
F104 . C101 . F102 . 107.7(3) yes
C106 . C105 . H1051 . 107.9 no
C106 . C105 . H1052 . 109.5 no
H1051 . C105 . H1052 . 109.5 no
C106 . C105 . H1053 . 108.7 no
H1051 . C105 . H1053 . 109.8 no
H1052 . C105 . H1053 . 111.4 no
C106 . C105 . H1061 . 1.0 no
H1051 . C105 . H1061 . 107.3 no
H1052 . C105 . H1061 . 109.1 no
H1053 . C105 . H1061 . 109.7 no
C105 . C106 . C108 2_767 120.9(6) yes
C105 . C106 . C107 . 120.8(6) yes
C108 2_767 C106 . C107 . 118.3(5) yes
C105 . C106 . H1061 . 0.7 no
C108 2_767 C106 . H1061 . 120.4 no
C107 . C106 . H1061 . 121.3 no
C106 . C107 . C108 . 119.7(5) yes
C106 . C107 . H1071 . 119.4 no
C108 . C107 . H1071 . 120.9 no
C107 . C108 . C106 2_767 122.0(5) yes
C107 . C108 . H1081 . 118.3 no
C106 2_767 C108 . H1081 . 119.6 no
C110 . C109 . C111 . 112.0(5) yes
C110 . C109 . H1091 . 108.3 no
C111 . C109 . H1091 . 112.0 no
C110 . C109 . H1092 . 108.1 no
C111 . C109 . H1092 . 109.0 no
H1091 . C109 . H1092 . 107.2 no
C109 . C110 . C110 2_566 113.1(6) yes
C109 . C110 . H1101 . 108.3 no
C110 2_566 C110 . H1101 . 108.6 no
C109 . C110 . H1102 . 112.2 no
C110 2_566 C110 . H1102 . 107.9 no
H1101 . C110 . H1102 . 106.5 no
C109 . C111 . H1113 . 111.6 no
C109 . C111 . H1112 . 111.3 no
H1113 . C111 . H1112 . 108.1 no
C109 . C111 . H1111 . 109.1 no
H1113 . C111 . H1111 . 107.8 no
H1112 . C111 . H1111 . 108.8 no
C77 . B1 . C91 . 113.1(3) yes
C77 . B1 . C60 . 111.1(3) yes
C91 . B1 . C60 . 104.4(2) yes
C77 . B1 . C63 . 104.3(2) yes
C91 . B1 . C63 . 111.9(3) yes
C60 . B1 . C63 . 112.1(3) yes
C106 . H1061 . C105 . 178.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C43 . H431 . C4 . 132.1(2) 0.965 2.595 3.321(6) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 16/03/18 at 10:30:48
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 16/03/18 at 10:30:48
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = C(16) TO C(30) 
U(IJ)'S  0.0, 0.010000 = C(16) TO C(31) 
END                                                                             
;
####################################################################### 
# 
# 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_Compound_10
_database_code_depnum_ccdc_archive 'CCDC 1848397'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H49 Co N P4, C32 H12 B F24, C0.75 H0.5 F0.13'
_chemical_formula_sum            'C77.75 H61.50 B Co F24.12 N P4'
_chemical_formula_weight         1661.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   18.5988(9)
_cell_length_b                   21.2082(17)
_cell_length_c                   18.9102(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.121(2)
_cell_angle_gamma                90
_cell_volume                     7459.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.555
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8354
_reflns_number_total             15441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.044
_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)+(0.0859P)²+35.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F13B(0.25) F15A(0.75) F6B(0.5) F14A(0.75) F4B(0.5) F18A(0.5)
 F9B(0.5) C71A(0.75) H71A(0.75) C70A(0.75) C73A(0.75) H73A(0.75) C75A(0.75)
 H75A(0.75) F12B(0.5) C74A(0.75) F5BB(0.25) C72A(0.75) F11B(0.5) F15B(0.25)
 C76A(0.75) F13A(0.75) F14B(0.25) F17A(0.5) C76B(0.25) C0AA(0.25) H0AA(0.25)
 C1AA(0.25) H1AA(0.25) C2AA(0.25) F25(0.125) C73B(0.25) H73B(0.25) C72B(0.25)
 C70B(0.25) C71B(0.25) H71B(0.25) C75B(0.25) H75B(0.25) C74B(0.25) F11A(0.5)
 F12A(0.5) F17B(0.5) F16A(0.25) F18C(0.25) F5AB(0.25) F5AA(0.25) F16C(0.25)
 F5BA(0.25) F6A(0.5) F4A(0.5) F16D(0.25) F18B(0.25) F9A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C51(H51), C55(H55), C49(H49), C65(H65), C67(H67), C59(H59),
 C71A(H71A), C63(H63), C33(H33), C73A(H73A), C75A(H75A), C35(H35), C23(H23),
 C57(H57), C31(H31), C17(H17), C25(H25), C29(H29), C32(H32), C24(H24), C27(H27),
  C26(H26), C30(H30), C21(H21), C6(H6), C9(H9), C14(H14), C36(H36), C11(H11),
 C18(H18), C20(H20), C19(H19), C39(H39), C37(H37), C38(H38), C7(H7), C8(H8),
 C12(H12), C13(H13), C0AA(H0AA), C1AA(H1AA), C73B(H73B), C71B(H71B), C75B(H75B)
3.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C3(H3A,H3B,
 H3C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.96706(5) 0.32862(5) 0.21207(5) 0.0432(3) Uani 1 1 d . . . . .
P4 P 0.94117(10) 0.19473(9) 0.29450(9) 0.0433(4) Uani 1 1 d . . . . .
P1 P 0.94610(10) 0.42835(9) 0.20799(9) 0.0416(4) Uani 1 1 d . . . . .
P2 P 1.08202(10) 0.32695(9) 0.18095(10) 0.0479(5) Uani 1 1 d . . . . .
P3 P 0.91211(12) 0.29112(11) 0.10630(12) 0.0617(6) Uani 1 1 d . . . . .
F3 F 0.2806(2) 0.1416(2) 0.4093(2) 0.0614(12) Uani 1 1 d . . . . .
F2 F 0.2004(3) 0.1700(2) 0.3355(2) 0.0661(13) Uani 1 1 d . . . . .
F10 F 0.6125(2) 0.1488(3) 0.1282(3) 0.0777(15) Uani 1 1 d . . . . .
F1 F 0.1879(2) 0.1898(2) 0.4458(2) 0.0660(12) Uani 1 1 d . . . . .
F8 F 0.2710(3) 0.2186(3) 0.0494(3) 0.0902(18) Uani 1 1 d . . . . .
F7 F 0.2555(3) 0.1589(2) 0.1358(3) 0.0765(15) Uani 1 1 d . . . . .
N1 N 0.9890(3) 0.2562(3) 0.2813(3) 0.0426(13) Uani 1 1 d . . . . .
F22 F 0.3578(3) 0.5458(3) 0.0945(3) 0.0895(17) Uani 1 1 d . . . . .
F19 F 0.6151(3) 0.5223(3) 0.1300(5) 0.124(3) Uani 1 1 d . . . . .
F13B F 0.6008(13) 0.1365(12) 0.3789(15) 0.067(7) Uiso 0.25 1 d . . P A 2
F21 F 0.6396(3) 0.4254(3) 0.1166(4) 0.106(2) Uani 1 1 d . . . . .
F23 F 0.2951(3) 0.5120(3) 0.1773(3) 0.106(2) Uani 1 1 d . . . . .
F15A F 0.6918(3) 0.1606(3) 0.4225(4) 0.0736(19) Uani 0.75 1 d . . P B 1
C28 C 0.9459(4) 0.1741(3) 0.3865(3) 0.0384(15) Uani 1 1 d . . . . .
F20 F 0.6517(3) 0.4652(3) 0.2129(4) 0.111(2) Uani 1 1 d . . . . .
C47 C 0.3424(3) 0.3606(3) 0.3551(3) 0.0400(15) Uani 1 1 d . . . . .
H47 H 0.3649 0.3999 0.3457 0.048 Uiso 1 1 calc R . . . .
F6B F 0.2720(5) 0.4724(4) 0.3995(5) 0.056(2) Uiso 0.5 1 d . . P C 2
F24 F 0.3060(3) 0.4577(3) 0.0858(4) 0.116(3) Uani 1 1 d . . . . .
C51 C 0.3310(3) 0.2515(3) 0.3369(3) 0.0373(15) Uani 1 1 d . . . . .
H51 H 0.3465 0.2134 0.3155 0.045 Uiso 1 1 calc R . . . .
F14A F 0.5866(4) 0.1238(3) 0.4447(4) 0.0738(19) Uani 0.75 1 d . . P B 1
C46 C 0.3671(3) 0.3075(3) 0.3208(3) 0.0339(14) Uani 1 1 d . . . . .
C55 C 0.3741(4) 0.2349(3) 0.1757(3) 0.0392(15) Uani 1 1 d . . . . .
H55 H 0.3294 0.2481 0.1949 0.047 Uiso 1 1 calc R . . . .
C54 C 0.4366(3) 0.2561(3) 0.2076(3) 0.0353(14) Uani 1 1 d . . . . .
F4B F 0.1866(6) 0.4274(5) 0.4268(6) 0.064(3) Uiso 0.5 1 d . . P C 2
C50 C 0.2734(3) 0.2499(3) 0.3828(3) 0.0368(15) Uani 1 1 d . . . . .
C49 C 0.2500(4) 0.3036(3) 0.4162(3) 0.0432(16) Uani 1 1 d . . . . .
H49 H 0.2103 0.3026 0.4477 0.052 Uiso 1 1 calc R . . . .
C62 C 0.4516(3) 0.3741(3) 0.2308(3) 0.0380(15) Uani 1 1 d . . . . .
C65 C 0.4753(4) 0.4826(3) 0.1459(4) 0.0448(16) Uani 1 1 d . . . . .
H65 H 0.4835 0.5191 0.1179 0.054 Uiso 1 1 calc R . . . .
C67 C 0.3956(3) 0.4083(3) 0.2015(3) 0.0387(15) Uani 1 1 d . . . . .
H67 H 0.3478 0.3949 0.2105 0.046 Uiso 1 1 calc R . . . .
F18A F 0.6058(8) 0.4360(5) 0.4433(5) 0.056(3) Uani 0.5 1 d . . P D 1
C66 C 0.4062(4) 0.4622(3) 0.1591(3) 0.0418(16) Uani 1 1 d . . . . .
C59 C 0.5004(4) 0.2350(3) 0.1750(3) 0.0440(16) Uani 1 1 d . . . . .
H59 H 0.5453 0.2478 0.1943 0.053 Uiso 1 1 calc R . . . .
C48 C 0.2861(4) 0.3590(3) 0.4027(4) 0.0464(17) Uani 1 1 d . . . . .
C53 C 0.2361(4) 0.1889(4) 0.3940(4) 0.0483(17) Uani 1 1 d . . . . .
F9B F 0.3029(5) 0.1136(4) 0.0581(5) 0.052(2) Uiso 0.5 1 d . . P E 2
C64 C 0.5322(4) 0.4494(3) 0.1737(4) 0.0441(16) Uani 1 1 d . . . . .
C15 C 0.8499(4) 0.2123(4) 0.2752(4) 0.054(2) Uani 1 1 d . . . . .
C22 C 1.0164(4) 0.4868(3) 0.2217(4) 0.0432(16) Uani 1 1 d . . . . .
C71A C 0.5401(6) 0.2318(6) 0.3377(7) 0.038(3) Uani 0.75 1 d . . P B 1
H71A H 0.5270 0.1974 0.3083 0.045 Uiso 0.75 1 calc R . P B 1
C70A C 0.5053(7) 0.2900(7) 0.3284(7) 0.032(3) Uani 0.75 1 d . . P B 1
C63 C 0.5210(4) 0.3966(3) 0.2154(3) 0.0416(16) Uani 1 1 d . . . . .
H63 H 0.5615 0.3749 0.2342 0.050 Uiso 1 1 calc R . . . .
C58 C 0.5003(4) 0.1966(4) 0.1159(3) 0.0510(19) Uani 1 1 d . . . . .
C56 C 0.3734(4) 0.1956(4) 0.1175(3) 0.0475(18) Uani 1 1 d . . . . .
C10 C 0.8337(4) 0.2777(4) 0.2723(4) 0.0507(18) Uani 1 1 d . . . . .
C43 C 1.1234(4) 0.3879(4) 0.1259(4) 0.058(2) Uani 1 1 d . . . . .
H43A H 1.1013 0.3874 0.0788 0.087 Uiso 1 1 calc GR . . . .
H43B H 1.1750 0.3797 0.1217 0.087 Uiso 1 1 calc GR . . . .
H43C H 1.1159 0.4293 0.1477 0.087 Uiso 1 1 calc GR . . . .
C33 C 1.0128(4) 0.1628(4) 0.4167(4) 0.063(2) Uani 1 1 d . . . . .
H33 H 1.0546 0.1623 0.3880 0.076 Uiso 1 1 calc R . . . .
C2 C 0.9603(4) 0.3116(4) 0.3107(4) 0.0466(17) Uani 1 1 d . . . . .
C73A C 0.6152(7) 0.2705(7) 0.4314(7) 0.044(3) Uani 0.75 1 d . . P B 1
H73A H 0.6524 0.2644 0.4653 0.053 Uiso 0.75 1 calc R . P B 1
C16 C 0.8989(4) 0.4572(3) 0.1301(4) 0.0499(18) Uani 1 1 d . . . . .
C60 C 0.3026(5) 0.1739(4) 0.0870(4) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.8867(4) 0.3263(4) 0.2875(4) 0.0469(17) Uani 1 1 d . . . . .
C34 C 0.9801(5) 0.1327(4) 0.2430(4) 0.0546(19) Uani 1 1 d . . . . .
C75A C 0.5289(6) 0.3377(6) 0.3732(6) 0.037(3) Uani 0.75 1 d . . P B 1
H75A H 0.5079 0.3784 0.3690 0.044 Uiso 0.75 1 calc R . P B 1
C35 C 1.0525(5) 0.1254(4) 0.2439(4) 0.062(2) Uani 1 1 d . . . . .
H35 H 1.0807 0.1526 0.2726 0.074 Uiso 1 1 calc R . . . .
C23 C 1.0247(4) 0.5392(3) 0.1785(4) 0.0528(19) Uani 1 1 d . . . . .
H23 H 0.9919 0.5466 0.1408 0.063 Uiso 1 1 calc R . . . .
C57 C 0.4367(4) 0.1757(4) 0.0870(4) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.4365 0.1485 0.0471 0.067 Uiso 1 1 calc R . . . .
C45 C 1.1459(4) 0.3222(4) 0.2531(5) 0.065(2) Uani 1 1 d . . . . .
H45A H 1.1462 0.3621 0.2792 0.097 Uiso 1 1 calc GR . . . .
H45B H 1.1940 0.3139 0.2342 0.097 Uiso 1 1 calc GR . . . .
H45C H 1.1321 0.2878 0.2850 0.097 Uiso 1 1 calc GR . . . .
C68 C 0.6065(4) 0.4679(4) 0.1573(5) 0.060(2) Uani 1 1 d . . . . .
C31 C 0.9581(5) 0.1508(3) 0.5293(4) 0.057(2) Uani 1 1 d . . . . .
H31 H 0.9614 0.1424 0.5786 0.068 Uiso 1 1 calc R . . . .
C69 C 0.3435(5) 0.4945(4) 0.1293(5) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.8592(4) 0.3889(4) 0.3115(4) 0.056(2) Uani 1 1 d . . . . .
F12B F 0.5567(4) 0.1228(4) 0.0371(4) 0.054(2) Uiso 0.5 1 d . . P F 2
C17 C 0.8285(4) 0.4783(4) 0.1303(5) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.8029 0.4817 0.1735 0.074 Uiso 1 1 calc R . . . .
C44 C 1.1056(4) 0.2560(4) 0.1334(4) 0.061(2) Uani 1 1 d . . . . .
H44A H 1.0885 0.2191 0.1596 0.092 Uiso 1 1 calc GR . . . .
H44B H 1.1579 0.2536 0.1283 0.092 Uiso 1 1 calc GR . . . .
H44C H 1.0831 0.2567 0.0865 0.092 Uiso 1 1 calc GR . . . .
C5 C 0.8851(4) 0.4429(4) 0.2804(4) 0.058(2) Uani 1 1 d . . . . .
C74A C 0.5815(6) 0.3283(8) 0.4236(6) 0.040(3) Uani 0.75 1 d . . P B 1
C3 C 0.9947(4) 0.3398(4) 0.3752(4) 0.060(2) Uani 1 1 d . . . . .
H3A H 1.0471 0.3361 0.3715 0.090 Uiso 1 1 calc GR . . . .
H3B H 0.9780 0.3174 0.4174 0.090 Uiso 1 1 calc GR . . . .
H3C H 0.9814 0.3844 0.3787 0.090 Uiso 1 1 calc GR . . . .
F5BB F 0.2439(12) 0.4058(9) 0.5057(10) 0.054(5) Uiso 0.25 1 d . . P C 4
C25 C 1.1298(4) 0.5706(4) 0.2446(5) 0.062(2) Uani 1 1 d . . . . .
H25 H 1.1698 0.5979 0.2506 0.075 Uiso 1 1 calc R . . . .
C29 C 0.8863(4) 0.1734(4) 0.4282(4) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.8403 0.1812 0.4081 0.071 Uiso 1 1 calc R . . . .
C32 C 1.0184(5) 0.1521(4) 0.4892(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 1.0642 0.1457 0.5103 0.072 Uiso 1 1 calc R . . . .
C72A C 0.5930(5) 0.2230(5) 0.3885(5) 0.039(2) Uani 0.75 1 d . . P B 1
C24 C 1.0812(4) 0.5810(4) 0.1908(5) 0.061(2) Uani 1 1 d . . . . .
H24 H 1.0863 0.6172 0.1617 0.074 Uiso 1 1 calc R . . . .
B1 B 0.4396(4) 0.3076(4) 0.2719(4) 0.0379(17) Uani 1 1 d . . . . .
C27 C 1.0645(4) 0.4778(4) 0.2780(4) 0.064(2) Uani 1 1 d . . . . .
H27 H 1.0593 0.4425 0.3084 0.077 Uiso 1 1 calc R . . . .
C52 C 0.2625(4) 0.4187(4) 0.4385(4) 0.061(2) Uani 1 1 d . . . . .
F11B F 0.5943(6) 0.2142(5) 0.0443(6) 0.073(3) Uiso 0.5 1 d . . P F 2
C26 C 1.1202(5) 0.5209(5) 0.2893(5) 0.071(2) Uani 1 1 d . . . . .
H26 H 1.1517 0.5155 0.3284 0.086 Uiso 1 1 calc R . . . .
C61 C 0.5702(5) 0.1771(5) 0.0851(4) 0.080(3) Uani 1 1 d . . . . .
C30 C 0.8928(5) 0.1617(5) 0.4992(4) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.8509 0.1611 0.5278 0.089 Uiso 1 1 calc R . . . .
C21 C 0.9345(4) 0.4544(5) 0.0664(4) 0.064(2) Uani 1 1 d . . . . .
H21 H 0.9830 0.4403 0.0650 0.077 Uiso 1 1 calc R . . . .
C6 C 0.8667(5) 0.5021(4) 0.3063(5) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.8866 0.5391 0.2859 0.097 Uiso 1 1 calc R . . . .
C9 C 0.8101(5) 0.3937(5) 0.3677(5) 0.083(3) Uani 1 1 d . . . . .
H9 H 0.7897 0.3572 0.3888 0.100 Uiso 1 1 calc R . . . .
C14 C 0.7970(5) 0.1672(5) 0.2637(5) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.8083 0.1237 0.2690 0.095 Uiso 1 1 calc R . . . .
C36 C 1.0865(6) 0.0794(4) 0.2040(5) 0.073(3) Uani 1 1 d . . . . .
H36 H 1.1374 0.0760 0.2059 0.088 Uiso 1 1 calc R . . . .
C11 C 0.7627(5) 0.2929(6) 0.2546(5) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.7491 0.3360 0.2523 0.100 Uiso 1 1 calc R . . . .
C18 C 0.7955(5) 0.4945(4) 0.0667(6) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.7468 0.5078 0.0672 0.101 Uiso 1 1 calc R . . . .
C20 C 0.9002(5) 0.4720(6) 0.0045(5) 0.101(4) Uani 1 1 d . . . . .
H20 H 0.9259 0.4702 -0.0388 0.121 Uiso 1 1 calc R . . . .
C40 C 0.9009(6) 0.2070(5) 0.0993(5) 0.090(3) Uani 1 1 d . . . . .
H40A H 0.9466 0.1861 0.1103 0.135 Uiso 1 1 calc GR . . . .
H40B H 0.8861 0.1961 0.0511 0.135 Uiso 1 1 calc GR . . . .
H40C H 0.8641 0.1930 0.1328 0.135 Uiso 1 1 calc GR . . . .
C19 C 0.8307(5) 0.4918(6) 0.0042(6) 0.098(4) Uani 1 1 d . . . . .
H19 H 0.8075 0.5035 -0.0387 0.117 Uiso 1 1 calc R . . . .
C42 C 0.8200(5) 0.3165(6) 0.0872(5) 0.089(3) Uani 1 1 d . . . . .
H42A H 0.7900 0.3100 0.1291 0.134 Uiso 1 1 calc GR . . . .
H42B H 0.8008 0.2918 0.0477 0.134 Uiso 1 1 calc GR . . . .
H42C H 0.8200 0.3613 0.0747 0.134 Uiso 1 1 calc GR . . . .
C41 C 0.9511(6) 0.3050(5) 0.0193(4) 0.088(3) Uani 1 1 d . . . . .
H41A H 0.9492 0.3501 0.0084 0.132 Uiso 1 1 calc GR . . . .
H41B H 0.9238 0.2815 -0.0164 0.132 Uiso 1 1 calc GR . . . .
H41C H 1.0012 0.2907 0.0192 0.132 Uiso 1 1 calc GR . . . .
C39 C 0.9382(7) 0.0852(4) 0.2060(5) 0.090(3) Uani 1 1 d . . . . .
H39 H 0.8871 0.0853 0.2079 0.107 Uiso 1 1 calc R . . . .
C37 C 1.0494(8) 0.0401(6) 0.1630(6) 0.101(4) Uani 1 1 d . . . . .
H37 H 1.0741 0.0132 0.1311 0.121 Uiso 1 1 calc R . . . .
C38 C 0.9761(10) 0.0380(5) 0.1665(6) 0.110(5) Uani 1 1 d . . . . .
H38 H 0.9503 0.0056 0.1428 0.132 Uiso 1 1 calc R . . . .
C7 C 0.8193(7) 0.5066(5) 0.3621(7) 0.126(5) Uani 1 1 d . . . . .
H7 H 0.8056 0.5468 0.3798 0.151 Uiso 1 1 calc R . . . .
C8 C 0.7924(7) 0.4538(5) 0.3913(7) 0.119(5) Uani 1 1 d . . . . .
H8 H 0.7599 0.4578 0.4298 0.143 Uiso 1 1 calc R . . . .
C12 C 0.7121(6) 0.2478(8) 0.2406(8) 0.129(5) Uani 1 1 d . . . . .
H12 H 0.6649 0.2604 0.2276 0.155 Uiso 1 1 calc R . . . .
C13 C 0.7279(6) 0.1850(8) 0.2447(8) 0.120(5) Uani 1 1 d . . . . .
H13 H 0.6922 0.1542 0.2348 0.144 Uiso 1 1 calc R . . . .
F16B F 0.6493(10) 0.3995(10) 0.5115(10) 0.047(7) Uiso 0.248(19) 1 d . . . D 3
F15B F 0.6556(11) 0.1748(9) 0.4640(11) 0.065(5) Uiso 0.25 1 d . . P A 2
C76A C 0.6260(7) 0.1594(6) 0.3978(7) 0.054(3) Uani 0.75 1 d . . P B 1
F13A F 0.6251(4) 0.1242(3) 0.3399(4) 0.0615(16) Uani 0.75 1 d . . P B 1
F14B F 0.5503(13) 0.1570(11) 0.4797(13) 0.086(6) Uiso 0.25 1 d . . P A 2
F17A F 0.5509(9) 0.3875(8) 0.5229(7) 0.113(6) Uani 0.5 1 d . . P D 1
C76B C 0.5983(19) 0.1787(16) 0.4308(19) 0.052(8) Uiso 0.25 1 d . . P A 2
C0AA C 0.505(2) 0.0296(18) 0.062(2) 0.075(10) Uiso 0.25 1 d . . P G .
H0AA H 0.5088 0.0530 0.1051 0.090 Uiso 0.25 1 calc R . P . .
C1AA C 0.566(2) 0.0122(17) 0.0276(19) 0.071(10) Uiso 0.25 1 d . . P . .
H1AA H 0.6117 0.0184 0.0482 0.085 Uiso 0.25 1 calc R . P . .
C2AA C 0.441(3) 0.014(2) 0.037(3) 0.102(14) Uiso 0.25 1 d . . P . .
F25 F 0.382(4) 0.035(4) 0.074(4) 0.18(3) Uiso 0.125 1 d . . P G 1
C73B C 0.607(3) 0.293(2) 0.439(2) 0.032(10) Uiso 0.25 1 d . . P A 2
H73B H 0.6462 0.2869 0.4701 0.039 Uiso 0.25 1 calc R . P A 2
C72B C 0.577(2) 0.244(2) 0.407(2) 0.056(12) Uiso 0.25 1 d . . P A 2
C70B C 0.504(3) 0.3094(17) 0.331(3) 0.025(11) Uiso 0.25 1 d . . P A 2
C71B C 0.526(2) 0.247(2) 0.349(2) 0.027(10) Uiso 0.25 1 d . . P A 2
H71B H 0.5085 0.2107 0.3254 0.032 Uiso 0.25 1 calc R . P A 2
C75B C 0.527(2) 0.3599(16) 0.368(2) 0.032(10) Uiso 0.25 1 d . . P A 2
H75B H 0.5086 0.4006 0.3568 0.038 Uiso 0.25 1 calc R . P A 2
C74B C 0.581(2) 0.3524(17) 0.428(2) 0.034(11) Uiso 0.25 1 d . . P A 2
F11A F 0.6213(5) 0.2355(5) 0.0806(5) 0.067(2) Uiso 0.5 1 d . . P F 1
F12A F 0.5742(6) 0.1666(6) 0.0202(6) 0.086(3) Uiso 0.5 1 d . . P F 1
F17B F 0.5493(9) 0.4352(9) 0.4842(9) 0.113(6) Uani 0.5 1 d . . P D 2
F16A F 0.6257(12) 0.3742(9) 0.5353(10) 0.046(5) Uiso 0.25 1 d . . P D 4
F18C F 0.6364(15) 0.4480(12) 0.4118(14) 0.079(7) Uiso 0.25 1 d . . P D 2
C77 C 0.5998(5) 0.3862(6) 0.4711(5) 0.079(3) Uani 1 1 d . . . . .
F5AB F 0.2929(12) 0.4289(10) 0.5010(10) 0.036(5) Uiso 0.25 1 d . . P C 3
F5AA F 0.3236(15) 0.4400(12) 0.4827(14) 0.086(8) Uiso 0.25 1 d . . P C 2
F16C F 0.6532(10) 0.3677(8) 0.5158(10) 0.025(3) Uiso 0.25 1 d . . P D 1
F5BA F 0.2768(12) 0.4112(10) 0.5118(9) 0.035(5) Uiso 0.25 1 d . . P C 1
F6A F 0.2966(7) 0.4687(6) 0.4221(7) 0.080(4) Uiso 0.5 1 d . . P C 1
F4A F 0.1985(7) 0.4217(6) 0.4584(8) 0.091(4) Uiso 0.5 1 d . . P C 1
F16D F 0.6741(10) 0.3769(10) 0.4923(10) 0.048(5) Uiso 0.25 1 d . . P D 2
F18B F 0.6503(18) 0.4230(15) 0.4377(17) 0.094(10) Uiso 0.25 1 d . . P D 1
F9A F 0.3156(6) 0.1392(6) 0.0297(7) 0.089(3) Uiso 0.5 1 d . . P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.152(2) . ?
Co1 P2 2.219(2) . ?
Co1 P3 2.381(2) . ?
Co1 N1 2.058(5) . ?
Co1 C2 1.904(7) . ?
Co1 C1 2.069(7) . ?
P4 N1 1.599(6) . ?
P4 C28 1.795(6) . ?
P4 C15 1.776(7) . ?
P4 C34 1.791(8) . ?
P1 C22 1.820(7) . ?
P1 C16 1.820(8) . ?
P1 C5 1.806(8) . ?
P2 C43 1.831(7) . ?
P2 C45 1.810(8) . ?
P2 C44 1.808(8) . ?
P3 C40 1.801(11) . ?
P3 C42 1.831(9) . ?
P3 C41 1.823(9) . ?
F3 C53 1.332(8) . ?
F2 C53 1.350(8) . ?
F10 C61 1.281(9) . ?
F1 C53 1.330(8) . ?
F8 C60 1.322(9) . ?
F7 C60 1.312(11) . ?
N1 C2 1.406(9) . ?
F22 C69 1.299(9) . ?
F19 C68 1.273(9) . ?
F13B C76B 1.33(4) . ?
F21 C68 1.336(9) . ?
F23 C69 1.332(10) . ?
F15A C76A 1.309(13) . ?
C28 C33 1.389(10) . ?
C28 C29 1.362(10) . ?
F20 C68 1.346(10) . ?
C47 H47 0.9500 . ?
C47 C46 1.380(9) . ?
C47 C48 1.382(9) . ?
F6B C52 1.369(13) . ?
F24 C69 1.331(9) . ?
C51 H51 0.9500 . ?
C51 C46 1.399(9) . ?
C51 C50 1.381(9) . ?
F14A C76A 1.377(13) . ?
C46 B1 1.635(9) . ?
C55 H55 0.9500 . ?
C55 C54 1.383(9) . ?
C55 C56 1.382(9) . ?
C54 C59 1.411(9) . ?
C54 B1 1.636(10) . ?
F4B C52 1.441(13) . ?
C50 C49 1.374(9) . ?
C50 C53 1.484(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.377(10) . ?
C62 C67 1.383(9) . ?
C62 C63 1.408(9) . ?
C62 B1 1.626(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(9) . ?
C65 C64 1.374(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.410(9) . ?
F18A C77 1.186(14) . ?
F18A F18B 0.88(3) . ?
C66 C69 1.464(10) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(10) . ?
C48 C52 1.501(11) . ?
F9B C60 1.391(11) . ?
C64 C63 1.386(10) . ?
C64 C68 1.472(10) . ?
C15 C10 1.421(11) . ?
C15 C14 1.388(11) . ?
C22 C23 1.388(10) . ?
C22 C27 1.403(10) . ?
C71A H71A 0.9500 . ?
C71A C70A 1.40(2) . ?
C71A C72A 1.386(15) . ?
C70A C75A 1.391(19) . ?
C70A B1 1.665(16) . ?
C63 H63 0.9500 . ?
C58 C57 1.376(11) . ?
C58 C61 1.484(11) . ?
C56 C60 1.507(11) . ?
C56 C57 1.379(10) . ?
C10 C1 1.455(10) . ?
C10 C11 1.399(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.393(10) . ?
C2 C1 1.470(9) . ?
C2 C3 1.500(10) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.38(2) . ?
C73A C72A 1.358(19) . ?
C16 C17 1.382(10) . ?
C16 C21 1.378(11) . ?
C60 F9A 1.332(14) . ?
C1 C4 1.494(11) . ?
C34 C35 1.355(11) . ?
C34 C39 1.453(12) . ?
C75A H75A 0.9500 . ?
C75A C74A 1.379(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(10) . ?
C57 H57 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.357(11) . ?
C31 C30 1.360(12) . ?
C4 C5 1.374(11) . ?
C4 C9 1.406(11) . ?
F12B C61 1.488(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C5 C6 1.392(11) . ?
C74A C77 1.558(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
F5BB C52 1.34(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.377(11) . ?
C25 C26 1.362(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(10) . ?
C32 H32 0.9500 . ?
C72A C76A 1.493(16) . ?
C24 H24 0.9500 . ?
B1 C70B 1.64(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(11) . ?
C52 F5AB 1.327(19) . ?
C52 F5AA 1.48(3) . ?
C52 F5BA 1.419(19) . ?
C52 F6A 1.276(14) . ?
C52 F4A 1.250(14) . ?
F11B C61 1.191(13) . ?
C26 H26 0.9500 . ?
C61 F11A 1.562(15) . ?
C61 F12A 1.250(13) . ?
C30 H30 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.382(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(14) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.330(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.359(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19 H19 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.434(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(17) . ?
C38 H38 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.345(14) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.366(18) . ?
C13 H13 0.9500 . ?
F16B C77 1.227(18) . ?
F15B C76B 1.24(4) . ?
C76A F13A 1.326(16) . ?
F14B C76B 1.37(4) . ?
F17A C77 1.338(15) . ?
C76B C72B 1.51(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C1AA 1.35(5) . ?
C0AA C2AA 1.33(6) . ?
C1AA H1AA 0.9500 . ?
C1AA C2AA 1.34(6) 3_655 ?
C2AA C1AA 1.34(6) 3_655 ?
C2AA F25 1.38(8) . ?
C73B H73B 0.9500 . ?
C73B C72B 1.32(6) . ?
C73B C74B 1.37(5) . ?
C72B C71B 1.45(6) . ?
C70B C71B 1.42(5) . ?
C70B C75B 1.34(6) . ?
C71B H71B 0.9500 . ?
C75B H75B 0.9500 . ?
C75B C74B 1.51(6) . ?
C74B C77 1.15(4) . ?
F17B C77 1.422(16) . ?
F16A C77 1.329(19) . ?
F18C C77 1.86(3) . ?
C77 F16C 1.360(17) . ?
C77 F16D 1.45(2) . ?
C77 F18B 1.38(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 P2 100.41(8) . . ?
P1 Co1 P3 102.76(8) . . ?
P2 Co1 P3 100.61(9) . . ?
N1 Co1 P1 142.34(18) . . ?
N1 Co1 P2 88.09(16) . . ?
N1 Co1 P3 111.68(18) . . ?
N1 Co1 C1 71.7(2) . . ?
C2 Co1 P1 102.0(2) . . ?
C2 Co1 P2 108.8(2) . . ?
C2 Co1 P3 136.9(2) . . ?
C2 Co1 N1 41.3(3) . . ?
C2 Co1 C1 43.2(3) . . ?
C1 Co1 P1 85.2(2) . . ?
C1 Co1 P2 151.7(2) . . ?
C1 Co1 P3 105.2(2) . . ?
N1 P4 C28 108.9(3) . . ?
N1 P4 C15 109.2(4) . . ?
N1 P4 C34 106.8(4) . . ?
C15 P4 C28 107.2(3) . . ?
C15 P4 C34 115.4(4) . . ?
C34 P4 C28 109.2(3) . . ?
C22 P1 Co1 122.3(2) . . ?
C16 P1 Co1 116.5(3) . . ?
C16 P1 C22 103.4(3) . . ?
C5 P1 Co1 104.7(3) . . ?
C5 P1 C22 103.2(4) . . ?
C5 P1 C16 104.7(4) . . ?
C43 P2 Co1 123.1(3) . . ?
C45 P2 Co1 115.6(3) . . ?
C45 P2 C43 101.1(4) . . ?
C44 P2 Co1 112.3(3) . . ?
C44 P2 C43 101.7(4) . . ?
C44 P2 C45 99.7(4) . . ?
C40 P3 Co1 116.2(3) . . ?
C40 P3 C42 99.7(5) . . ?
C40 P3 C41 98.0(5) . . ?
C42 P3 Co1 117.8(4) . . ?
C41 P3 Co1 122.2(3) . . ?
C41 P3 C42 98.5(5) . . ?
P4 N1 Co1 126.7(3) . . ?
C2 N1 Co1 63.5(3) . . ?
C2 N1 P4 114.0(4) . . ?
C33 C28 P4 118.8(5) . . ?
C29 C28 P4 121.7(5) . . ?
C29 C28 C33 119.3(6) . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.7(6) . . ?
C48 C47 H47 118.7 . . ?
C46 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C46 122.1(6) . . ?
C47 C46 C51 115.4(6) . . ?
C47 C46 B1 122.8(6) . . ?
C51 C46 B1 121.4(6) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C56 C55 C54 123.5(6) . . ?
C55 C54 C59 114.4(6) . . ?
C55 C54 B1 124.6(6) . . ?
C59 C54 B1 120.7(6) . . ?
C51 C50 C53 118.3(6) . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 C53 120.6(6) . . ?
C50 C49 H49 121.1 . . ?
C50 C49 C48 117.8(6) . . ?
C48 C49 H49 121.1 . . ?
C67 C62 C63 115.4(6) . . ?
C67 C62 B1 122.8(6) . . ?
C63 C62 B1 121.3(6) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 119.0(7) . . ?
C62 C67 H67 118.4 . . ?
C62 C67 C66 123.2(6) . . ?
C66 C67 H67 118.4 . . ?
F18B F18A C77 82(3) . . ?
C65 C66 C67 119.2(6) . . ?
C65 C66 C69 121.6(7) . . ?
C67 C66 C69 119.1(7) . . ?
C54 C59 H59 118.6 . . ?
C58 C59 C54 122.7(7) . . ?
C58 C59 H59 118.6 . . ?
C47 C48 C52 119.7(7) . . ?
C49 C48 C47 120.8(7) . . ?
C49 C48 C52 119.4(6) . . ?
F3 C53 F2 105.0(6) . . ?
F3 C53 C50 113.4(6) . . ?
F2 C53 C50 111.8(6) . . ?
F1 C53 F3 105.7(6) . . ?
F1 C53 F2 106.1(6) . . ?
F1 C53 C50 114.1(6) . . ?
C65 C64 C63 121.1(6) . . ?
C65 C64 C68 120.3(7) . . ?
C63 C64 C68 118.5(7) . . ?
C10 C15 P4 114.5(5) . . ?
C14 C15 P4 124.4(8) . . ?
C14 C15 C10 121.1(8) . . ?
C23 C22 P1 122.8(5) . . ?
C23 C22 C27 119.0(7) . . ?
C27 C22 P1 118.2(6) . . ?
C70A C71A H71A 118.9 . . ?
C72A C71A H71A 118.9 . . ?
C72A C71A C70A 122.1(12) . . ?
C71A C70A B1 128.0(11) . . ?
C75A C70A C71A 114.8(12) . . ?
C75A C70A B1 117.2(11) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 122.0(6) . . ?
C64 C63 H63 119.0 . . ?
C59 C58 C61 118.8(7) . . ?
C57 C58 C59 120.7(6) . . ?
C57 C58 C61 120.5(7) . . ?
C55 C56 C60 119.7(6) . . ?
C57 C56 C55 120.6(7) . . ?
C57 C56 C60 119.6(6) . . ?
C15 C10 C1 122.8(7) . . ?
C11 C10 C15 115.7(8) . . ?
C11 C10 C1 121.6(8) . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C33 H33 120.1 . . ?
C28 C33 C32 119.9(7) . . ?
C32 C33 H33 120.1 . . ?
N1 C2 Co1 75.2(4) . . ?
N1 C2 C1 114.4(6) . . ?
N1 C2 C3 119.5(6) . . ?
C1 C2 Co1 74.4(4) . . ?
C1 C2 C3 123.6(7) . . ?
C3 C2 Co1 133.7(5) . . ?
C74A C73A H73A 121.4 . . ?
C72A C73A H73A 121.4 . . ?
C72A C73A C74A 117.1(11) . . ?
C17 C16 P1 124.2(6) . . ?
C21 C16 P1 117.4(6) . . ?
C21 C16 C17 118.2(7) . . ?
F8 C60 F9B 116.7(7) . . ?
F8 C60 C56 111.9(8) . . ?
F8 C60 F9A 92.3(8) . . ?
F7 C60 F8 104.8(7) . . ?
F7 C60 F9B 93.3(8) . . ?
F7 C60 C56 112.9(6) . . ?
F7 C60 F9A 124.1(10) . . ?
F9B C60 C56 115.2(7) . . ?
F9A C60 C56 108.6(8) . . ?
C10 C1 Co1 111.8(5) . . ?
C10 C1 C2 122.6(7) . . ?
C10 C1 C4 117.2(6) . . ?
C2 C1 Co1 62.4(4) . . ?
C2 C1 C4 114.6(7) . . ?
C4 C1 Co1 115.9(5) . . ?
C35 C34 P4 118.7(6) . . ?
C35 C34 C39 117.3(8) . . ?
C39 C34 P4 123.7(7) . . ?
C70A C75A H75A 118.7 . . ?
C74A C75A C70A 122.6(13) . . ?
C74A C75A H75A 118.7 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(9) . . ?
C36 C35 H35 119.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(7) . . ?
C24 C23 H23 120.2 . . ?
C58 C57 C56 118.1(7) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
P2 C45 H45A 109.5 . . ?
P2 C45 H45B 109.5 . . ?
P2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F19 C68 F21 108.6(7) . . ?
F19 C68 F20 106.1(7) . . ?
F19 C68 C64 116.5(8) . . ?
F21 C68 F20 97.7(8) . . ?
F21 C68 C64 112.0(7) . . ?
F20 C68 C64 114.2(7) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
F22 C69 F23 104.5(7) . . ?
F22 C69 F24 106.6(7) . . ?
F22 C69 C66 115.1(7) . . ?
F23 C69 C66 114.0(7) . . ?
F24 C69 F23 103.3(8) . . ?
F24 C69 C66 112.3(7) . . ?
C5 C4 C1 119.3(7) . . ?
C5 C4 C9 119.5(8) . . ?
C9 C4 C1 121.1(8) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(9) . . ?
C18 C17 H17 120.2 . . ?
P2 C44 H44A 109.5 . . ?
P2 C44 H44B 109.5 . . ?
P2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 C5 P1 113.9(6) . . ?
C4 C5 C6 120.9(7) . . ?
C6 C5 P1 125.2(6) . . ?
C73A C74A C77 122.5(11) . . ?
C75A C74A C73A 121.5(11) . . ?
C75A C74A C77 116.0(14) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.7(8) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(8) . . ?
C31 C32 H32 120.2 . . ?
C71A C72A C76A 119.6(11) . . ?
C73A C72A C71A 121.9(12) . . ?
C73A C72A C76A 118.4(10) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C46 B1 C54 113.1(5) . . ?
C46 B1 C70A 104.0(6) . . ?
C46 B1 C70B 102.3(17) . . ?
C54 B1 C70A 110.5(7) . . ?
C54 B1 C70B 123.2(15) . . ?
C62 B1 C46 112.7(6) . . ?
C62 B1 C54 103.2(5) . . ?
C62 B1 C70A 113.6(7) . . ?
C62 B1 C70B 101.9(15) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 119.9(8) . . ?
C26 C27 H27 120.0 . . ?
F6B C52 F4B 86.5(8) . . ?
F6B C52 C48 114.8(7) . . ?
F6B C52 F5AA 87.1(12) . . ?
F4B C52 C48 109.0(7) . . ?
F4B C52 F5AA 143.1(13) . . ?
F5BB C52 C48 109.4(10) . . ?
F5AB C52 C48 114.6(10) . . ?
F5AA C52 C48 106.7(11) . . ?
F5BA C52 C48 107.1(10) . . ?
F6A C52 C48 116.4(8) . . ?
F6A C52 F5BA 103.8(13) . . ?
F4A C52 C48 117.3(9) . . ?
F4A C52 F5BA 83.6(11) . . ?
F4A C52 F6A 120.3(11) . . ?
C25 C26 C27 120.6(8) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
F10 C61 C58 114.7(7) . . ?
F10 C61 F12B 97.3(7) . . ?
F10 C61 F11A 92.0(8) . . ?
C58 C61 F12B 107.9(9) . . ?
C58 C61 F11A 109.5(8) . . ?
F11B C61 F10 119.4(11) . . ?
F11B C61 C58 113.7(9) . . ?
F11B C61 F12B 100.3(8) . . ?
F12A C61 F10 120.2(9) . . ?
F12A C61 C58 119.3(9) . . ?
F12A C61 F11A 92.9(9) . . ?
C31 C30 C29 121.2(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C16 C21 H21 119.8 . . ?
C16 C21 C20 120.4(8) . . ?
C20 C21 H21 119.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(9) . . ?
C7 C6 H6 120.3 . . ?
C4 C9 H9 121.2 . . ?
C8 C9 C4 117.6(9) . . ?
C8 C9 H9 121.2 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.5(11) . . ?
C13 C14 H14 119.7 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(11) . . ?
C37 C36 H36 119.3 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(11) . . ?
C12 C11 H11 118.8 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(9) . . ?
C19 C18 H18 119.0 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.6(10) . . ?
C19 C20 H20 119.2 . . ?
P3 C40 H40A 109.5 . . ?
P3 C40 H40B 109.5 . . ?
P3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C19 C20 118.0(9) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
P3 C42 H42A 109.5 . . ?
P3 C42 H42B 109.5 . . ?
P3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P3 C41 H41A 109.5 . . ?
P3 C41 H41B 109.5 . . ?
P3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C39 H39 121.0 . . ?
C38 C39 C34 118.0(11) . . ?
C38 C39 H39 121.0 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(11) . . ?
C38 C37 H37 119.7 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.7(11) . . ?
C37 C38 H38 120.2 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(10) . . ?
C8 C7 H7 120.2 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.9(9) . . ?
C7 C8 H8 118.6 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(11) . . ?
C13 C12 H12 119.3 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.7(11) . . ?
C12 C13 H13 120.6 . . ?
F15A C76A F14A 106.2(8) . . ?
F15A C76A C72A 114.2(12) . . ?
F15A C76A F13A 108.4(10) . . ?
F14A C76A C72A 110.6(9) . . ?
F13A C76A F14A 102.6(11) . . ?
F13A C76A C72A 114.1(9) . . ?
F13B C76B F14B 107(3) . . ?
F13B C76B C72B 114(3) . . ?
F15B C76B F13B 107(3) . . ?
F15B C76B F14B 101(3) . . ?
F15B C76B C72B 116(3) . . ?
F14B C76B C72B 110(3) . . ?
C1AA C0AA H0AA 120.0 . . ?
C2AA C0AA H0AA 120.0 . . ?
C2AA C0AA C1AA 120(4) . . ?
C0AA C1AA H1AA 120.7 . . ?
C2AA C1AA C0AA 119(4) 3_655 . ?
C2AA C1AA H1AA 120.7 3_655 . ?
C0AA C2AA C1AA 121(5) . 3_655 ?
C0AA C2AA F25 117(6) . . ?
C1AA C2AA F25 121(6) 3_655 . ?
C72B C73B H73B 119.9 . . ?
C72B C73B C74B 120(5) . . ?
C74B C73B H73B 119.9 . . ?
C73B C72B C76B 118(4) . . ?
C73B C72B C71B 126(4) . . ?
C71B C72B C76B 116(4) . . ?
C71B C70B B1 111(3) . . ?
C75B C70B B1 127(3) . . ?
C75B C70B C71B 122(4) . . ?
C72B C71B H71B 123.0 . . ?
C70B C71B C72B 114(4) . . ?
C70B C71B H71B 123.0 . . ?
C70B C75B H75B 119.7 . . ?
C70B C75B C74B 121(4) . . ?
C74B C75B H75B 119.7 . . ?
C73B C74B C75B 117(4) . . ?
C77 C74B C73B 111(4) . . ?
C77 C74B C75B 132(3) . . ?
F18A C77 C74A 117.8(10) . . ?
F18A C77 F17A 111.8(14) . . ?
F18A C77 F16C 117.6(12) . . ?
F18A C77 F18B 39.2(13) . . ?
F17A C77 C74A 106.9(10) . . ?
F17A C77 F16C 92.7(14) . . ?
F17A C77 F18B 142.2(17) . . ?
C74B C77 F17B 112(2) . . ?
C74B C77 F18C 97(2) . . ?
C74B C77 F16D 114(2) . . ?
F17B C77 F18C 80.4(15) . . ?
F17B C77 F16D 132.9(12) . . ?
F16C C77 C74A 106.8(12) . . ?
F16C C77 F18B 87.2(16) . . ?
F16D C77 F18C 85.0(14) . . ?
F18B C77 C74A 109.3(15) . . ?
F18A F18B C77 59(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1848388'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title Compound_V
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   13.183(3)
_cell_length_b                   16.540(3)
_cell_length_c                   16.808(3)
_cell_angle_alpha                82.810(6)
_cell_angle_beta                 83.316(7)
_cell_angle_gamma                84.810(7)
_cell_volume                     3600.5(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H40 B1 Co1 F24 O1 P4 
# Dc =      1.32 Fooo =   1432.00 Mu =      4.24 M =   1426.57
# Found Formula = C75 H58 B1 Co1 F24 O1 P4 
# Dc =      1.50 FOOO =   1648.00 Mu =      4.35 M =   1624.88

_chemical_formula_sum            'C75 H58 B1 Co1 F24 O1 P4'
_chemical_formula_moiety         'C75 H58 B1 Co1 F24 O1 P4'
_chemical_compound_source        .
_chemical_formula_weight         1624.88


_cell_measurement_reflns_used    16461
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      27.508
_cell_measurement_temperature    100

_exptl_crystal_description       rod
_exptl_crystal_colour            Green
_exptl_crystal_size_min          0.058
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_max          0.416

_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.435

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3979
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            44963
_reflns_number_total             16461
_diffrn_reflns_av_R_equivalents  0.095
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16461 
# Theoretical number of reflections is about 33114 


_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         27.508
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        26.958
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -21
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.61
_oxford_diffrn_Wilson_scale      205.08

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.21
_refine_diff_density_max         2.04


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     561
_refine_ls_number_parameters     983
_refine_ls_number_reflns         16403
_oxford_refine_ls_R_factor_ref   0.1162
_refine_ls_wR_factor_ref         0.2222
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_shift/su_max          0.0007126
_refine_ls_shift/su_mean         0.0000350


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16414
_refine_ls_R_factor_all          0.1164
_refine_ls_wR_factor_all         0.2229

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10843
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_gt          0.1848


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 9.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.83074(4) 0.22826(4) 0.34939(3) 0.0188 1.0000 Uani . . . . . .
P2 P 0.99735(8) 0.24059(7) 0.30702(6) 0.0210 1.0000 Uani . . . . . .
C3 C 1.0733(3) 0.1421(3) 0.3001(3) 0.0247 1.0000 Uani . . . . . .
C4 C 1.1775(4) 0.1428(3) 0.2766(3) 0.0326 1.0000 Uani . . . . . .
C5 C 1.2377(4) 0.0697(4) 0.2706(3) 0.0415 1.0000 Uani . . . . . .
C6 C 1.1943(4) -0.0032(3) 0.2862(3) 0.0396 1.0000 Uani . . . . . .
C7 C 1.0907(4) -0.0050(3) 0.3112(3) 0.0345 1.0000 Uani . . . . . .
C8 C 1.0298(4) 0.0682(3) 0.3181(3) 0.0270 1.0000 Uani . . . . . .
C9 C 1.0514(3) 0.3021(3) 0.2161(3) 0.0258 1.0000 Uani . . . . . .
C10 C 1.0577(4) 0.3866(3) 0.2123(3) 0.0272 1.0000 Uani . . . . . .
C11 C 1.0884(4) 0.4333(3) 0.1406(3) 0.0332 1.0000 Uani . . . . . .
C12 C 1.1118(4) 0.3958(3) 0.0701(3) 0.0332 1.0000 Uani . . . . . .
C13 C 1.1075(4) 0.3131(3) 0.0734(3) 0.0371 1.0000 Uani . . . . . .
C14 C 1.0779(4) 0.2661(3) 0.1452(3) 0.0306 1.0000 Uani . . . . . .
C15 C 1.0359(3) 0.2872(3) 0.3904(3) 0.0237 1.0000 Uani . . . . . .
C16 C 0.9617(3) 0.2882(3) 0.4584(2) 0.0235 1.0000 Uani . . . . . .
C1 C 0.8803(3) 0.2301(3) 0.4637(2) 0.0224 1.0000 Uani . . . . . .
O1 O 0.9106(2) 0.16211(18) 0.42773(16) 0.0204 1.0000 Uani . . . . . .
C19 C 0.7985(3) 0.2163(3) 0.5336(2) 0.0227 1.0000 Uani . . . . . .
C20 C 0.8056(4) 0.2343(3) 0.6118(3) 0.0283 1.0000 Uani . . . . . .
C21 C 0.7247(4) 0.2223(3) 0.6723(3) 0.0318 1.0000 Uani . . . . . .
C22 C 0.6382(4) 0.1896(3) 0.6574(3) 0.0322 1.0000 Uani . . . . . .
C23 C 0.6327(4) 0.1658(3) 0.5815(3) 0.0283 1.0000 Uani . . . . . .
C24 C 0.7132(3) 0.1785(3) 0.5209(2) 0.0228 1.0000 Uani . . . . . .
P1 P 0.71172(9) 0.15129(7) 0.41912(7) 0.0224 1.0000 Uani . . . . . .
C26 C 0.7576(4) 0.0431(3) 0.4247(3) 0.0277 1.0000 Uani . . . . . .
C27 C 0.8193(4) 0.0083(3) 0.4832(3) 0.0283 1.0000 Uani . . . . . .
C28 C 0.8616(4) -0.0716(3) 0.4832(3) 0.0348 1.0000 Uani . . . . . .
C29 C 0.8428(5) -0.1181(3) 0.4242(4) 0.0449 1.0000 Uani . . . . . .
C30 C 0.7821(5) -0.0853(3) 0.3657(4) 0.0472 1.0000 Uani . . . . . .
C31 C 0.7397(4) -0.0047(3) 0.3652(3) 0.0374 1.0000 Uani . . . . . .
C32 C 0.5748(4) 0.1535(3) 0.4090(3) 0.0278 1.0000 Uani . . . . . .
C33 C 0.5208(4) 0.2280(3) 0.3921(3) 0.0283 1.0000 Uani . . . . . .
C34 C 0.4168(4) 0.2340(3) 0.3887(3) 0.0300 1.0000 Uani . . . . . .
C35 C 0.3636(4) 0.1651(4) 0.4028(3) 0.0371 1.0000 Uani . . . . . .
C36 C 0.4157(4) 0.0897(4) 0.4202(4) 0.0500 1.0000 Uani . . . . . .
C37 C 0.5212(4) 0.0825(3) 0.4227(4) 0.0404 1.0000 Uani . . . . . .
C38 C 0.9722(4) 0.3432(3) 0.5133(3) 0.0291 1.0000 Uani . . . . . .
C39 C 1.0570(4) 0.3882(3) 0.5053(3) 0.0339 1.0000 Uani . . . . . .
C40 C 1.1343(4) 0.3799(3) 0.4424(3) 0.0358 1.0000 Uani . . . . . .
C41 C 1.1220(4) 0.3294(3) 0.3844(3) 0.0288 1.0000 Uani . . . . . .
P3 P 0.79939(9) 0.19743(7) 0.22924(6) 0.0225 1.0000 Uani . . . . . .
C43 C 0.6671(4) 0.1848(3) 0.2160(3) 0.0302 1.0000 Uani . . . . . .
C44 C 0.8263(4) 0.2779(3) 0.1467(3) 0.0301 1.0000 Uani . . . . . .
C45 C 0.8640(4) 0.1082(3) 0.1870(3) 0.0321 1.0000 Uani . . . . . .
P4 P 0.75745(9) 0.35660(7) 0.34897(6) 0.0214 1.0000 Uani . . . . . .
C47 C 0.6894(4) 0.3814(3) 0.4449(3) 0.0287 1.0000 Uani . . . . . .
C48 C 0.6638(4) 0.3988(3) 0.2795(3) 0.0332 1.0000 Uani . . . . . .
C49 C 0.8419(4) 0.4401(3) 0.3292(3) 0.0314 1.0000 Uani . . . . . .
F50 F 0.6922(2) 0.67849(17) 0.78056(15) 0.0309 1.0000 Uani . U . . . .
C51 C 0.6063(3) 0.6926(3) 0.8297(2) 0.0224 1.0000 Uani . U . . . .
F52 F 0.5313(2) 0.66405(18) 0.79585(15) 0.0320 1.0000 Uani . U . . . .
F53 F 0.5871(3) 0.77320(17) 0.82570(16) 0.0428 1.0000 Uani . U . . . .
C54 C 0.6141(3) 0.6520(2) 0.9133(2) 0.0186 1.0000 Uani . U . . . .
C55 C 0.6058(3) 0.6963(2) 0.9794(2) 0.0183 1.0000 Uani . U . . . .
C56 C 0.6150(3) 0.6579(3) 1.0577(2) 0.0195 1.0000 Uani . U . . . .
C57 C 0.6334(3) 0.5729(3) 1.0659(2) 0.0205 1.0000 Uani . U . . . .
C58 C 0.6416(3) 0.5283(3) 0.9999(2) 0.0197 1.0000 Uani . U . . . .
C59 C 0.6315(3) 0.5671(2) 0.9232(2) 0.0190 1.0000 Uani . U . . . .
C60 C 0.6681(4) 0.4380(3) 1.0103(3) 0.0250 1.0000 Uani . U . . . .
F61 F 0.6264(2) 0.40207(16) 1.08096(16) 0.0326 1.0000 Uani . U . . . .
F62 F 0.6353(3) 0.40033(17) 0.95348(18) 0.0492 1.0000 Uani . U . . . .
F63 F 0.7686(2) 0.42000(18) 1.0082(2) 0.0445 1.0000 Uani . U . . . .
B1 B 0.6135(4) 0.7121(3) 1.1331(3) 0.0229 1.0000 Uani . U . . . .
C65 C 0.5707(3) 0.6616(3) 1.2191(2) 0.0203 1.0000 Uani . U . . . .
C66 C 0.4852(3) 0.6160(3) 1.2262(2) 0.0192 1.0000 Uani . U . . . .
C67 C 0.4407(3) 0.5805(3) 1.2999(2) 0.0216 1.0000 Uani . U . . . .
C68 C 0.4837(3) 0.5868(3) 1.3707(2) 0.0221 1.0000 Uani . U . . . .
C69 C 0.5675(3) 0.6310(3) 1.3653(2) 0.0217 1.0000 Uani . U . . . .
C70 C 0.6092(3) 0.6694(3) 1.2919(2) 0.0219 1.0000 Uani . U . . . .
C71 C 0.6201(4) 0.6376(3) 1.4384(3) 0.0292 1.0000 Uani . U . . . .
F72 F 0.5672(2) 0.6097(2) 1.50737(15) 0.0405 1.0000 Uani . U . . . .
F73 F 0.6398(3) 0.7137(2) 1.44435(17) 0.0548 1.0000 Uani . U . . . .
F74 F 0.7107(3) 0.5935(3) 1.43592(19) 0.0567 1.0000 Uani . U . . . .
C75 C 0.3475(4) 0.5351(3) 1.3052(3) 0.0269 1.0000 Uani . U . . . .
F76 F 0.2787(2) 0.5524(2) 1.36720(18) 0.0458 1.0000 Uani . U . . . .
F77 F 0.2984(2) 0.5489(2) 1.23992(18) 0.0480 1.0000 Uani . U . . . .
F78 F 0.3681(3) 0.45384(19) 1.3173(2) 0.0513 1.0000 Uani . U . . . .
C79 C 0.5321(3) 0.7925(3) 1.1231(2) 0.0220 1.0000 Uani . U . . . .
C80 C 0.4350(3) 0.7864(3) 1.0994(2) 0.0221 1.0000 Uani . U . . . .
C81 C 0.3613(4) 0.8522(3) 1.0939(3) 0.0283 1.0000 Uani . U . . . .
C82 C 0.3840(4) 0.9291(3) 1.1085(3) 0.0342 1.0000 Uani . U . . . .
C83 C 0.4788(4) 0.9371(3) 1.1315(3) 0.0367 1.0000 Uani . U . . . .
C84 C 0.5507(4) 0.8698(3) 1.1414(3) 0.0294 1.0000 Uani . U . . . .
C85 C 0.5082(5) 1.0190(4) 1.1453(5) 0.0567 1.0000 Uani . U . . . .
F86 F 0.6042(3) 1.0317(2) 1.1153(3) 0.0967 1.0000 Uani . U . . . .
F87 F 0.5022(3) 1.0275(2) 1.2239(3) 0.0694 1.0000 Uani . U . . . .
F88 F 0.4492(4) 1.0805(2) 1.1132(3) 0.0863 1.0000 Uani . U . . . .
C89 C 0.2599(4) 0.8412(3) 1.0700(3) 0.0397 1.0000 Uani . U . . . .
F90 F 0.1857(4) 0.8904(4) 1.0985(4) 0.1246 1.0000 Uani . U . . . .
F91 F 0.2565(4) 0.8428(5) 0.9958(3) 0.1406 1.0000 Uani . U . . . .
F92 F 0.2238(4) 0.7713(3) 1.1016(4) 0.1196 1.0000 Uani . U . . . .
C93 C 0.7321(3) 0.7366(3) 1.1308(2) 0.0228 1.0000 Uani . U . . . .
C94 C 0.8064(4) 0.6887(3) 1.1726(3) 0.0260 1.0000 Uani . U . . . .
C95 C 0.9060(4) 0.7109(3) 1.1695(3) 0.0310 1.0000 Uani . U . . . .
C96 C 0.9808(5) 0.6619(4) 1.2200(4) 0.0473 1.0000 Uani . U . . . .
F97 F 1.0740(3) 0.6518(3) 1.1807(4) 0.1096 1.0000 Uani . U . . . .
F98 F 0.9577(3) 0.5877(3) 1.2444(3) 0.0831 1.0000 Uani . U . . . .
F99 F 0.9963(6) 0.6963(4) 1.2818(4) 0.1398 1.0000 Uani . U . . . .
C100 C 0.9375(4) 0.7815(3) 1.1229(3) 0.0330 1.0000 Uani . U . . . .
C101 C 0.8665(4) 0.8271(3) 1.0785(3) 0.0340 1.0000 Uani . U . . . .
C102 C 0.7670(4) 0.8058(3) 1.0817(3) 0.0271 1.0000 Uani . U . . . .
C103 C 0.8977(4) 0.9032(3) 1.0258(3) 0.0523 1.0000 Uani D U . . . .
H41 H 1.2084 0.1934 0.2651 0.0404 1.0000 Uiso . . . . . .
H51 H 1.3094 0.0712 0.2557 0.0513 1.0000 Uiso . . . . . .
H61 H 1.2355 -0.0530 0.2801 0.0482 1.0000 Uiso . . . . . .
H71 H 1.0610 -0.0562 0.3244 0.0426 1.0000 Uiso . . . . . .
H81 H 0.9582 0.0674 0.3352 0.0322 1.0000 Uiso . . . . . .
H101 H 1.0409 0.4127 0.2611 0.0340 1.0000 Uiso . . . . . .
H111 H 1.0940 0.4906 0.1386 0.0401 1.0000 Uiso . . . . . .
H121 H 1.1319 0.4267 0.0205 0.0395 1.0000 Uiso . . . . . .
H131 H 1.1272 0.2871 0.0255 0.0442 1.0000 Uiso . . . . . .
H141 H 1.0766 0.2082 0.1468 0.0374 1.0000 Uiso . . . . . .
H201 H 0.8676 0.2537 0.6236 0.0354 1.0000 Uiso . . . . . .
H211 H 0.7305 0.2370 0.7242 0.0385 1.0000 Uiso . . . . . .
H221 H 0.5829 0.1829 0.6976 0.0398 1.0000 Uiso . . . . . .
H231 H 0.5731 0.1408 0.5708 0.0343 1.0000 Uiso . . . . . .
H271 H 0.8329 0.0400 0.5232 0.0340 1.0000 Uiso . . . . . .
H281 H 0.9044 -0.0947 0.5232 0.0411 1.0000 Uiso . . . . . .
H291 H 0.8721 -0.1731 0.4249 0.0543 1.0000 Uiso . . . . . .
H301 H 0.7685 -0.1175 0.3250 0.0552 1.0000 Uiso . . . . . .
H311 H 0.6990 0.0182 0.3233 0.0453 1.0000 Uiso . . . . . .
H331 H 0.5571 0.2760 0.3827 0.0341 1.0000 Uiso . . . . . .
H341 H 0.3808 0.2854 0.3763 0.0370 1.0000 Uiso . . . . . .
H351 H 0.2919 0.1691 0.4007 0.0441 1.0000 Uiso . . . . . .
H361 H 0.3790 0.0420 0.4300 0.0602 1.0000 Uiso . . . . . .
H371 H 0.5567 0.0304 0.4342 0.0492 1.0000 Uiso . . . . . .
H381 H 0.9196 0.3503 0.5558 0.0358 1.0000 Uiso . . . . . .
H391 H 1.0616 0.4251 0.5425 0.0401 1.0000 Uiso . . . . . .
H401 H 1.1942 0.4079 0.4383 0.0438 1.0000 Uiso . . . . . .
H411 H 1.1722 0.3247 0.3403 0.0343 1.0000 Uiso . . . . . .
H431 H 0.6443 0.1364 0.2500 0.0450 1.0000 Uiso . . . . . .
H432 H 0.6239 0.2321 0.2318 0.0450 1.0000 Uiso . . . . . .
H433 H 0.6634 0.1795 0.1604 0.0451 1.0000 Uiso . . . . . .
H442 H 0.8916 0.3013 0.1498 0.0452 1.0000 Uiso . . . . . .
H441 H 0.7716 0.3211 0.1481 0.0457 1.0000 Uiso . . . . . .
H443 H 0.8301 0.2564 0.0958 0.0456 1.0000 Uiso . . . . . .
H452 H 0.9375 0.1140 0.1782 0.0511 1.0000 Uiso . . . . . .
H451 H 0.8508 0.0595 0.2244 0.0504 1.0000 Uiso . . . . . .
H453 H 0.8396 0.1035 0.1362 0.0509 1.0000 Uiso . . . . . .
H473 H 0.7372 0.3799 0.4847 0.0431 1.0000 Uiso . . . . . .
H472 H 0.6553 0.4358 0.4380 0.0426 1.0000 Uiso . . . . . .
H471 H 0.6381 0.3424 0.4638 0.0433 1.0000 Uiso . . . . . .
H483 H 0.6964 0.4024 0.2247 0.0524 1.0000 Uiso . . . . . .
H482 H 0.6379 0.4534 0.2897 0.0521 1.0000 Uiso . . . . . .
H481 H 0.6062 0.3652 0.2831 0.0520 1.0000 Uiso . . . . . .
H491 H 0.8698 0.4432 0.2732 0.0470 1.0000 Uiso . . . . . .
H493 H 0.8979 0.4312 0.3626 0.0470 1.0000 Uiso . . . . . .
H492 H 0.8028 0.4909 0.3382 0.0470 1.0000 Uiso . . . . . .
H551 H 0.5928 0.7535 0.9713 0.0230 1.0000 Uiso . . . . . .
H571 H 0.6419 0.5448 1.1176 0.0240 1.0000 Uiso . . . . . .
H591 H 0.6359 0.5382 0.8783 0.0229 1.0000 Uiso . . . . . .
H661 H 0.4566 0.6088 1.1795 0.0244 1.0000 Uiso . . . . . .
H681 H 0.4558 0.5611 1.4204 0.0274 1.0000 Uiso . . . . . .
H701 H 0.6649 0.7011 1.2908 0.0273 1.0000 Uiso . . . . . .
H801 H 0.4189 0.7358 1.0862 0.0273 1.0000 Uiso . . . . . .
H821 H 0.3352 0.9740 1.1039 0.0419 1.0000 Uiso . . . . . .
H841 H 0.6136 0.8778 1.1597 0.0369 1.0000 Uiso . . . . . .
H941 H 0.7881 0.6398 1.2050 0.0321 1.0000 Uiso . . . . . .
H1001 H 1.0050 0.7966 1.1227 0.0389 1.0000 Uiso . . . . . .
H1021 H 0.7216 0.8386 1.0499 0.0331 1.0000 Uiso . . . . . .
F1040 F 0.9670(10) 0.9412(6) 1.0628(7) 0.0604 0.280(6) Uani D U P 1 1 .
F1041 F 0.9949(4) 0.8974(3) 0.9962(3) 0.0675 0.720(6) Uani D U P 1 2 .
F1051 F 0.8498(5) 0.9156(3) 0.9575(3) 0.0609 0.720(6) Uani D U P 1 2 .
F1050 F 0.8946(13) 0.9005(7) 0.9469(5) 0.0577 0.280(6) Uani D U P 1 1 .
F1060 F 0.8244(9) 0.9690(5) 1.0390(8) 0.0505 0.280(6) Uani D U P 1 1 .
F1061 F 0.8748(6) 0.9683(3) 1.0601(4) 0.0736 0.720(6) Uani D U P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07544(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P2 . 2.2480(13) yes
Co1 . C1 . 2.105(4) yes
Co1 . O1 . 1.947(3) yes
Co1 . P1 . 2.2396(13) yes
Co1 . P3 . 2.2359(12) yes
Co1 . P4 . 2.2508(13) yes
P2 . C3 . 1.842(5) yes
P2 . C9 . 1.835(5) yes
P2 . C15 . 1.823(4) yes
C3 . C4 . 1.385(6) yes
C3 . C8 . 1.381(7) yes
C4 . C5 . 1.394(7) yes
C4 . H41 . 0.951 no
C5 . C6 . 1.364(8) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.384(8) yes
C6 . H61 . 0.955 no
C7 . C8 . 1.401(7) yes
C7 . H71 . 0.955 no
C8 . H81 . 0.955 no
C9 . C10 . 1.400(7) yes
C9 . C14 . 1.393(6) yes
C10 . C11 . 1.387(6) yes
C10 . H101 . 0.967 no
C11 . C12 . 1.395(7) yes
C11 . H111 . 0.954 no
C12 . C13 . 1.368(8) yes
C12 . H121 . 0.946 no
C13 . C14 . 1.388(7) yes
C13 . H131 . 0.958 no
C14 . H141 . 0.956 no
C15 . C16 . 1.417(6) yes
C15 . C41 . 1.372(6) yes
C16 . C1 . 1.491(6) yes
C16 . C38 . 1.400(6) yes
C1 . O1 . 1.350(5) yes
C1 . C19 . 1.510(6) yes
C19 . C20 . 1.399(6) yes
C19 . C24 . 1.385(6) yes
C20 . C21 . 1.394(7) yes
C20 . H201 . 0.955 no
C21 . C22 . 1.367(7) yes
C21 . H211 . 0.946 no
C22 . C23 . 1.393(7) yes
C22 . H221 . 0.939 no
C23 . C24 . 1.394(6) yes
C23 . H231 . 0.965 no
C24 . P1 . 1.825(4) yes
P1 . C26 . 1.831(5) yes
P1 . C32 . 1.829(5) yes
C26 . C27 . 1.386(7) yes
C26 . C31 . 1.402(7) yes
C27 . C28 . 1.388(7) yes
C27 . H271 . 0.943 no
C28 . C29 . 1.385(8) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.368(8) yes
C29 . H291 . 0.955 no
C30 . C31 . 1.397(8) yes
C30 . H301 . 0.960 no
C31 . H311 . 0.955 no
C32 . C33 . 1.381(7) yes
C32 . C37 . 1.405(7) yes
C33 . C34 . 1.374(7) yes
C33 . H331 . 0.949 no
C34 . C35 . 1.372(7) yes
C34 . H341 . 0.947 no
C35 . C36 . 1.384(8) yes
C35 . H351 . 0.946 no
C36 . C37 . 1.390(7) yes
C36 . H361 . 0.949 no
C37 . H371 . 0.953 no
C38 . C39 . 1.383(7) yes
C38 . H381 . 0.947 no
C39 . C40 . 1.391(7) yes
C39 . H391 . 0.938 no
C40 . C41 . 1.393(7) yes
C40 . H401 . 0.942 no
C41 . H411 . 0.940 no
P3 . C43 . 1.817(5) yes
P3 . C44 . 1.825(5) yes
P3 . C45 . 1.817(5) yes
C43 . H431 . 0.973 no
C43 . H432 . 0.972 no
C43 . H433 . 0.956 no
C44 . H442 . 0.984 no
C44 . H441 . 0.969 no
C44 . H443 . 0.960 no
C45 . H452 . 0.975 no
C45 . H451 . 0.973 no
C45 . H453 . 0.962 no
P4 . C47 . 1.826(5) yes
P4 . C48 . 1.830(5) yes
P4 . C49 . 1.826(5) yes
C47 . H473 . 0.968 no
C47 . H472 . 0.968 no
C47 . H471 . 0.976 no
C48 . H483 . 0.967 no
C48 . H482 . 0.964 no
C48 . H481 . 0.973 no
C49 . H491 . 0.966 no
C49 . H493 . 0.969 no
C49 . H492 . 0.964 no
F50 . C51 . 1.342(5) yes
C51 . F52 . 1.344(5) yes
C51 . F53 . 1.329(5) yes
C51 . C54 . 1.491(5) yes
C54 . C55 . 1.393(5) yes
C54 . C59 . 1.394(6) yes
C55 . C56 . 1.402(6) yes
C55 . H551 . 0.943 no
C56 . C57 . 1.397(6) yes
C56 . B1 . 1.640(6) yes
C57 . C58 . 1.396(6) yes
C57 . H571 . 0.946 no
C58 . C59 . 1.382(6) yes
C58 . C60 . 1.497(6) yes
C59 . H591 . 0.936 no
C60 . F61 . 1.340(5) yes
C60 . F62 . 1.334(5) yes
C60 . F63 . 1.329(5) yes
B1 . C65 . 1.641(6) yes
B1 . C79 . 1.636(7) yes
B1 . C93 . 1.645(7) yes
C65 . C66 . 1.398(6) yes
C65 . C70 . 1.403(6) yes
C66 . C67 . 1.391(6) yes
C66 . H661 . 0.935 no
C67 . C68 . 1.395(6) yes
C67 . C75 . 1.484(6) yes
C68 . C69 . 1.367(6) yes
C68 . H681 . 0.940 no
C69 . C70 . 1.392(6) yes
C69 . C71 . 1.500(6) yes
C70 . H701 . 0.938 no
C71 . F72 . 1.334(5) yes
C71 . F73 . 1.326(6) yes
C71 . F74 . 1.341(6) yes
C75 . F76 . 1.341(5) yes
C75 . F77 . 1.324(5) yes
C75 . F78 . 1.342(6) yes
C79 . C80 . 1.400(6) yes
C79 . C84 . 1.401(6) yes
C80 . C81 . 1.393(6) yes
C80 . H801 . 0.939 no
C81 . C82 . 1.390(7) yes
C81 . C89 . 1.473(7) yes
C82 . C83 . 1.373(8) yes
C82 . H821 . 0.940 no
C83 . C84 . 1.402(7) yes
C83 . C85 . 1.494(7) yes
C84 . H841 . 0.942 no
C85 . F86 . 1.331(7) yes
C85 . F87 . 1.337(8) yes
C85 . F88 . 1.322(9) yes
C89 . F90 . 1.301(7) yes
C89 . F91 . 1.249(7) yes
C89 . F92 . 1.315(7) yes
C93 . C94 . 1.400(6) yes
C93 . C102 . 1.404(6) yes
C94 . C95 . 1.388(6) yes
C94 . H941 . 0.952 no
C95 . C96 . 1.493(8) yes
C95 . C100 . 1.389(7) yes
C96 . F97 . 1.333(8) yes
C96 . F98 . 1.295(7) yes
C96 . F99 . 1.290(8) yes
C100 . C101 . 1.378(8) yes
C100 . H1001 . 0.946 no
C101 . C102 . 1.382(7) yes
C101 . C103 . 1.505(7) yes
C102 . H1021 . 0.939 no
C103 . F1040 . 1.396(8) yes
C103 . F1050 . 1.339(9) yes
C103 . F1060 . 1.410(8) yes
C103 . F1041 . 1.319(6) yes
C103 . F1051 . 1.359(7) yes
C103 . F1061 . 1.281(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Co1 . C1 . 83.02(12) yes
P2 . Co1 . O1 . 72.27(9) yes
C1 . Co1 . O1 . 38.67(15) yes
P2 . Co1 . P1 . 147.57(5) yes
C1 . Co1 . P1 . 83.37(13) yes
O1 . Co1 . P1 . 78.75(9) yes
P2 . Co1 . P3 . 91.94(5) yes
C1 . Co1 . P3 . 166.36(13) yes
O1 . Co1 . P3 . 127.69(9) yes
P1 . Co1 . P3 . 94.47(5) yes
P2 . Co1 . P4 . 105.96(5) yes
C1 . Co1 . P4 . 91.99(13) yes
O1 . Co1 . P4 . 130.54(9) yes
P1 . Co1 . P4 . 103.80(5) yes
P3 . Co1 . P4 . 101.60(5) yes
Co1 . P2 . C3 . 113.84(15) yes
Co1 . P2 . C9 . 127.25(15) yes
C3 . P2 . C9 . 101.4(2) yes
Co1 . P2 . C15 . 100.15(15) yes
C3 . P2 . C15 . 108.3(2) yes
C9 . P2 . C15 . 104.6(2) yes
P2 . C3 . C4 . 118.5(4) yes
P2 . C3 . C8 . 122.2(3) yes
C4 . C3 . C8 . 119.4(4) yes
C3 . C4 . C5 . 120.3(5) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.4(5) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C7 . 120.0(5) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 119.9(5) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C3 . 120.0(4) yes
C7 . C8 . H81 . 120.3 no
C3 . C8 . H81 . 119.6 no
P2 . C9 . C10 . 122.5(3) yes
P2 . C9 . C14 . 119.5(4) yes
C10 . C9 . C14 . 117.7(4) yes
C9 . C10 . C11 . 121.5(4) yes
C9 . C10 . H101 . 119.0 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 119.5(5) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 119.5(4) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . C14 . 121.1(5) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 119.5 no
C9 . C14 . C13 . 120.6(5) yes
C9 . C14 . H141 . 119.1 no
C13 . C14 . H141 . 120.3 no
P2 . C15 . C16 . 114.5(3) yes
P2 . C15 . C41 . 123.4(3) yes
C16 . C15 . C41 . 121.4(4) yes
C15 . C16 . C1 . 116.1(4) yes
C15 . C16 . C38 . 117.0(4) yes
C1 . C16 . C38 . 127.0(4) yes
C16 . C1 . Co1 . 110.2(3) yes
C16 . C1 . O1 . 113.8(4) yes
Co1 . C1 . O1 . 64.4(2) yes
C16 . C1 . C19 . 125.1(4) yes
Co1 . C1 . C19 . 114.7(3) yes
O1 . C1 . C19 . 113.1(4) yes
C1 . O1 . Co1 . 77.0(2) yes
C1 . C19 . C20 . 124.6(4) yes
C1 . C19 . C24 . 117.8(4) yes
C20 . C19 . C24 . 117.4(4) yes
C19 . C20 . C21 . 120.9(4) yes
C19 . C20 . H201 . 118.8 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.7(4) yes
C20 . C21 . H211 . 119.2 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 119.2(4) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 119.9(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C19 . 121.5(4) yes
C23 . C24 . P1 . 123.0(4) yes
C19 . C24 . P1 . 115.4(3) yes
C24 . P1 . Co1 . 101.55(15) yes
C24 . P1 . C26 . 105.1(2) yes
Co1 . P1 . C26 . 110.14(16) yes
C24 . P1 . C32 . 102.9(2) yes
Co1 . P1 . C32 . 129.51(16) yes
C26 . P1 . C32 . 105.1(2) yes
P1 . C26 . C27 . 120.8(4) yes
P1 . C26 . C31 . 120.8(4) yes
C27 . C26 . C31 . 118.1(4) yes
C26 . C27 . C28 . 120.9(5) yes
C26 . C27 . H271 . 119.1 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 120.3(5) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 119.4 no
C28 . C29 . C30 . 119.9(5) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 120.5 no
C29 . C30 . C31 . 120.0(5) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 119.9 no
C26 . C31 . C30 . 120.7(5) yes
C26 . C31 . H311 . 119.9 no
C30 . C31 . H311 . 119.4 no
P1 . C32 . C33 . 118.8(4) yes
P1 . C32 . C37 . 122.4(4) yes
C33 . C32 . C37 . 118.7(4) yes
C32 . C33 . C34 . 121.5(4) yes
C32 . C33 . H331 . 118.7 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 120.2(5) yes
C33 . C34 . H341 . 120.7 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 119.4(5) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 120.2 no
C35 . C36 . C37 . 121.0(5) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 119.5 no
C32 . C37 . C36 . 119.1(5) yes
C32 . C37 . H371 . 120.2 no
C36 . C37 . H371 . 120.6 no
C16 . C38 . C39 . 121.0(4) yes
C16 . C38 . H381 . 119.3 no
C39 . C38 . H381 . 119.7 no
C38 . C39 . C40 . 120.8(4) yes
C38 . C39 . H391 . 119.2 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 118.9(4) yes
C39 . C40 . H401 . 121.3 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . C15 . 120.4(4) yes
C40 . C41 . H411 . 120.0 no
C15 . C41 . H411 . 119.6 no
Co1 . P3 . C43 . 117.14(15) yes
Co1 . P3 . C44 . 113.80(16) yes
C43 . P3 . C44 . 99.2(2) yes
Co1 . P3 . C45 . 121.15(16) yes
C43 . P3 . C45 . 100.8(2) yes
C44 . P3 . C45 . 101.3(2) yes
P3 . C43 . H431 . 109.7 no
P3 . C43 . H432 . 109.6 no
H431 . C43 . H432 . 108.5 no
P3 . C43 . H433 . 108.3 no
H431 . C43 . H433 . 110.6 no
H432 . C43 . H433 . 110.2 no
P3 . C44 . H442 . 111.9 no
P3 . C44 . H441 . 109.7 no
H442 . C44 . H441 . 108.8 no
P3 . C44 . H443 . 110.1 no
H442 . C44 . H443 . 108.1 no
H441 . C44 . H443 . 108.1 no
P3 . C45 . H452 . 109.4 no
P3 . C45 . H451 . 109.5 no
H452 . C45 . H451 . 109.4 no
P3 . C45 . H453 . 109.8 no
H452 . C45 . H453 . 108.8 no
H451 . C45 . H453 . 110.0 no
Co1 . P4 . C47 . 115.44(16) yes
Co1 . P4 . C48 . 122.40(17) yes
C47 . P4 . C48 . 100.7(2) yes
Co1 . P4 . C49 . 117.52(16) yes
C47 . P4 . C49 . 99.2(2) yes
C48 . P4 . C49 . 97.5(2) yes
P4 . C47 . H473 . 110.1 no
P4 . C47 . H472 . 109.8 no
H473 . C47 . H472 . 108.6 no
P4 . C47 . H471 . 110.0 no
H473 . C47 . H471 . 109.6 no
H472 . C47 . H471 . 108.7 no
P4 . C48 . H483 . 109.5 no
P4 . C48 . H482 . 111.1 no
H483 . C48 . H482 . 107.2 no
P4 . C48 . H481 . 112.3 no
H483 . C48 . H481 . 108.0 no
H482 . C48 . H481 . 108.6 no
P4 . C49 . H491 . 108.0 no
P4 . C49 . H493 . 111.7 no
H491 . C49 . H493 . 108.8 no
P4 . C49 . H492 . 109.5 no
H491 . C49 . H492 . 108.7 no
H493 . C49 . H492 . 110.1 no
F50 . C51 . F52 . 105.5(3) yes
F50 . C51 . F53 . 107.0(4) yes
F52 . C51 . F53 . 106.8(4) yes
F50 . C51 . C54 . 112.2(3) yes
F52 . C51 . C54 . 111.4(4) yes
F53 . C51 . C54 . 113.5(3) yes
C51 . C54 . C55 . 122.1(4) yes
C51 . C54 . C59 . 117.2(3) yes
C55 . C54 . C59 . 120.7(4) yes
C54 . C55 . C56 . 121.8(4) yes
C54 . C55 . H551 . 119.1 no
C56 . C55 . H551 . 119.1 no
C55 . C56 . C57 . 116.4(4) yes
C55 . C56 . B1 . 120.6(4) yes
C57 . C56 . B1 . 122.8(4) yes
C56 . C57 . C58 . 121.9(4) yes
C56 . C57 . H571 . 118.9 no
C58 . C57 . H571 . 119.1 no
C57 . C58 . C59 . 120.9(4) yes
C57 . C58 . C60 . 120.3(4) yes
C59 . C58 . C60 . 118.7(4) yes
C54 . C59 . C58 . 118.2(4) yes
C54 . C59 . H591 . 119.7 no
C58 . C59 . H591 . 122.1 no
C58 . C60 . F61 . 112.3(4) yes
C58 . C60 . F62 . 112.6(3) yes
F61 . C60 . F62 . 106.0(4) yes
C58 . C60 . F63 . 111.8(4) yes
F61 . C60 . F63 . 106.5(3) yes
F62 . C60 . F63 . 107.1(4) yes
C56 . B1 . C65 . 111.6(4) yes
C56 . B1 . C79 . 110.6(3) yes
C65 . B1 . C79 . 104.0(3) yes
C56 . B1 . C93 . 105.0(3) yes
C65 . B1 . C93 . 113.4(4) yes
C79 . B1 . C93 . 112.4(4) yes
B1 . C65 . C66 . 122.0(4) yes
B1 . C65 . C70 . 122.3(4) yes
C66 . C65 . C70 . 115.3(4) yes
C65 . C66 . C67 . 122.9(4) yes
C65 . C66 . H661 . 118.8 no
C67 . C66 . H661 . 118.3 no
C66 . C67 . C68 . 120.1(4) yes
C66 . C67 . C75 . 121.3(4) yes
C68 . C67 . C75 . 118.7(4) yes
C67 . C68 . C69 . 118.1(4) yes
C67 . C68 . H681 . 120.6 no
C69 . C68 . H681 . 121.3 no
C68 . C69 . C70 . 121.7(4) yes
C68 . C69 . C71 . 120.9(4) yes
C70 . C69 . C71 . 117.4(4) yes
C65 . C70 . C69 . 121.9(4) yes
C65 . C70 . H701 . 118.8 no
C69 . C70 . H701 . 119.3 no
C69 . C71 . F72 . 113.4(4) yes
C69 . C71 . F73 . 112.5(4) yes
F72 . C71 . F73 . 107.6(4) yes
C69 . C71 . F74 . 110.9(4) yes
F72 . C71 . F74 . 105.8(4) yes
F73 . C71 . F74 . 106.2(4) yes
C67 . C75 . F76 . 112.8(4) yes
C67 . C75 . F77 . 114.0(4) yes
F76 . C75 . F77 . 106.3(4) yes
C67 . C75 . F78 . 112.6(4) yes
F76 . C75 . F78 . 104.8(4) yes
F77 . C75 . F78 . 105.7(4) yes
B1 . C79 . C80 . 120.8(4) yes
B1 . C79 . C84 . 123.7(4) yes
C80 . C79 . C84 . 115.4(4) yes
C79 . C80 . C81 . 122.8(4) yes
C79 . C80 . H801 . 118.6 no
C81 . C80 . H801 . 118.6 no
C80 . C81 . C82 . 120.3(5) yes
C80 . C81 . C89 . 120.0(4) yes
C82 . C81 . C89 . 119.6(4) yes
C81 . C82 . C83 . 118.2(5) yes
C81 . C82 . H821 . 120.8 no
C83 . C82 . H821 . 121.0 no
C82 . C83 . C84 . 121.4(4) yes
C82 . C83 . C85 . 120.2(5) yes
C84 . C83 . C85 . 118.4(5) yes
C83 . C84 . C79 . 121.7(5) yes
C83 . C84 . H841 . 118.3 no
C79 . C84 . H841 . 120.0 no
C83 . C85 . F86 . 112.2(5) yes
C83 . C85 . F87 . 111.9(5) yes
F86 . C85 . F87 . 106.2(6) yes
C83 . C85 . F88 . 113.4(6) yes
F86 . C85 . F88 . 106.8(6) yes
F87 . C85 . F88 . 105.8(5) yes
C81 . C89 . F90 . 114.8(5) yes
C81 . C89 . F91 . 114.9(5) yes
F90 . C89 . F91 . 108.8(6) yes
C81 . C89 . F92 . 113.3(4) yes
F90 . C89 . F92 . 98.6(6) yes
F91 . C89 . F92 . 104.8(6) yes
B1 . C93 . C94 . 123.4(4) yes
B1 . C93 . C102 . 121.1(4) yes
C94 . C93 . C102 . 115.3(4) yes
C93 . C94 . C95 . 122.2(4) yes
C93 . C94 . H941 . 119.2 no
C95 . C94 . H941 . 118.5 no
C94 . C95 . C96 . 120.7(5) yes
C94 . C95 . C100 . 121.2(5) yes
C96 . C95 . C100 . 118.0(5) yes
C95 . C96 . F97 . 112.9(5) yes
C95 . C96 . F98 . 114.5(5) yes
F97 . C96 . F98 . 103.3(5) yes
C95 . C96 . F99 . 113.0(5) yes
F97 . C96 . F99 . 103.6(6) yes
F98 . C96 . F99 . 108.5(6) yes
C95 . C100 . C101 . 117.1(5) yes
C95 . C100 . H1001 . 120.2 no
C101 . C100 . H1001 . 122.6 no
C100 . C101 . C102 . 121.9(5) yes
C100 . C101 . C103 . 119.1(5) yes
C102 . C101 . C103 . 119.0(5) yes
C93 . C102 . C101 . 122.0(5) yes
C93 . C102 . H1021 . 119.3 no
C101 . C102 . H1021 . 118.7 no
C101 . C103 . F1040 . 109.7(5) yes
C101 . C103 . F1050 . 114.4(6) yes
F1040 . C103 . F1050 . 127.9(8) yes
C101 . C103 . F1060 . 110.1(5) yes
F1040 . C103 . F1060 . 89.1(9) yes
F1050 . C103 . F1060 . 100.3(9) yes
C101 . C103 . F1041 . 112.7(5) yes
C101 . C103 . F1051 . 111.8(5) yes
F1041 . C103 . F1051 . 101.7(5) yes
C101 . C103 . F1061 . 113.1(5) yes
F1041 . C103 . F1061 . 111.5(6) yes
F1051 . C103 . F1061 . 105.3(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C38 . H381 . C20 . 121 0.95 2.56 3.152(7) yes
C44 . H442 . C9 . 150 0.98 2.50 3.386(7) yes
C44 . H442 . C14 . 142 0.98 2.47 3.302(7) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 4 0 x .
####################################################################### 
# 
# 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_global_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1848392'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-08
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title Compound_4
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   11.8224(6)
_cell_length_b                   19.1322(11)
_cell_length_c                   33.4483(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.5642(19)
_cell_angle_gamma                90
_cell_volume                     7499.8(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C75 H59 B1 Cl1 Co1 F24 P4 
# Dc =      1.46 Fooo =   3336.00 Mu =      4.52 M =   1645.34
# Found Formula = C75 H59 B1 Co1 F24 P4 
# Dc =      1.43 FOOO =   3268.00 Mu =      4.16 M =   1609.88

_chemical_formula_sum            'C75 H59 B1 Co1 F24 P4'
_chemical_formula_moiety         'C75 H59 B1 Co1 F24 P4'
_chemical_compound_source        ?
_chemical_formula_weight         1609.88


_cell_measurement_reflns_used    17149
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      27.539
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.634
_exptl_crystal_size_mid          0.753
_exptl_crystal_size_max          1.170

_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3268
_exptl_absorpt_coefficient_mu    0.416

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            17149
_reflns_number_total             17149
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17149 
# Theoretical number of reflections is about 34594 


_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         27.539
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        26.988
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              43

_oxford_diffrn_Wilson_B_factor   1.49
_oxford_diffrn_Wilson_scale      165.60

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.55
_refine_diff_density_max         1.43


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     1074
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         17100
_oxford_refine_ls_R_factor_ref   0.0575
_refine_ls_wR_factor_ref         0.1371
_refine_ls_goodness_of_fit_ref   0.9405
_refine_ls_shift/su_max          0.0014719
_refine_ls_shift/su_mean         0.0001036


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        17100
_refine_ls_R_factor_all          0.0575
_refine_ls_wR_factor_all         0.1371

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15279
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_gt          0.1347


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +21.81P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.83740(3) 0.566499(16) 0.640535(9) 0.0153 1.0000 Uani . U . . . .
P2 P 0.94161(5) 0.54529(3) 0.588895(18) 0.0174 1.0000 Uani . U . . . .
C3 C 0.9722(2) 0.62021(12) 0.55828(8) 0.0205 1.0000 Uani . U . . . .
C4 C 0.9118(2) 0.63271(14) 0.52033(8) 0.0245 1.0000 Uani . U . . . .
C5 C 0.9357(3) 0.69198(15) 0.49857(9) 0.0325 1.0000 Uani . U . . . .
C6 C 1.0199(3) 0.73760(14) 0.51424(10) 0.0352 1.0000 Uani . U . . . .
C7 C 1.0812(2) 0.72594(14) 0.55198(10) 0.0312 1.0000 Uani . U . . . .
C8 C 1.0563(2) 0.66757(13) 0.57409(9) 0.0249 1.0000 Uani . U . . . .
C9 C 0.8310(2) 0.49520(12) 0.55869(7) 0.0181 1.0000 Uani . U . . . .
C10 C 0.7209(2) 0.51664(12) 0.56485(7) 0.0172 1.0000 Uani . U . . . .
C1 C 0.7141(2) 0.58049(12) 0.59088(7) 0.0166 1.0000 Uani . U . . . .
C12 C 0.59647(19) 0.59521(12) 0.60168(7) 0.0165 1.0000 Uani . U . . . .
C13 C 0.56621(19) 0.56705(12) 0.63746(7) 0.0162 1.0000 Uani . U . . . .
P1 P 0.68558(5) 0.52039(3) 0.664781(17) 0.0146 1.0000 Uani . U . . . .
C15 C 0.6628(2) 0.42878(12) 0.65035(7) 0.0173 1.0000 Uani . U . . . .
C16 C 0.7492(2) 0.39165(13) 0.63520(7) 0.0208 1.0000 Uani . U . . . .
C17 C 0.7335(2) 0.32148(13) 0.62478(8) 0.0244 1.0000 Uani . U . . . .
C18 C 0.6329(2) 0.28847(13) 0.63032(8) 0.0262 1.0000 Uani . U . . . .
C19 C 0.5461(2) 0.32530(14) 0.64505(8) 0.0271 1.0000 Uani . U . . . .
C20 C 0.5606(2) 0.39548(13) 0.65477(8) 0.0229 1.0000 Uani . U . . . .
C21 C 0.6622(2) 0.51904(12) 0.71750(7) 0.0179 1.0000 Uani . U . . . .
C22 C 0.6908(2) 0.45945(13) 0.74100(7) 0.0202 1.0000 Uani . U . . . .
C23 C 0.6887(2) 0.46110(14) 0.78230(8) 0.0238 1.0000 Uani . U . . . .
C24 C 0.6586(2) 0.52188(15) 0.80090(8) 0.0260 1.0000 Uani . U . . . .
C25 C 0.6259(2) 0.58049(14) 0.77777(8) 0.0260 1.0000 Uani . U . . . .
C26 C 0.6274(2) 0.57902(13) 0.73622(8) 0.0219 1.0000 Uani . U . . . .
C27 C 0.4582(2) 0.57679(12) 0.64851(8) 0.0200 1.0000 Uani . U . . . .
C28 C 0.3786(2) 0.61675(13) 0.62384(8) 0.0230 1.0000 Uani . U . . . .
C29 C 0.4076(2) 0.64554(13) 0.58862(8) 0.0236 1.0000 Uani . U . . . .
C30 C 0.5156(2) 0.63472(13) 0.57736(7) 0.0209 1.0000 Uani . U . . . .
C31 C 0.6275(2) 0.47824(13) 0.54683(7) 0.0217 1.0000 Uani . U . . . .
C32 C 0.6445(2) 0.41917(14) 0.52390(8) 0.0271 1.0000 Uani . U . . . .
C33 C 0.7533(2) 0.39872(14) 0.51797(8) 0.0269 1.0000 Uani . U . . . .
C34 C 0.8475(2) 0.43694(13) 0.53518(8) 0.0225 1.0000 Uani . U . . . .
C35 C 1.0698(2) 0.49103(13) 0.58920(7) 0.0200 1.0000 Uani . U . . . .
C36 C 1.1624(2) 0.51074(13) 0.57014(8) 0.0240 1.0000 Uani . U . . . .
C37 C 1.2570(2) 0.46739(15) 0.57099(9) 0.0293 1.0000 Uani . U . . . .
C38 C 1.2601(2) 0.40361(15) 0.59066(9) 0.0299 1.0000 Uani . U . . . .
C39 C 1.1681(2) 0.38313(15) 0.60951(9) 0.0309 1.0000 Uani . U . . . .
C40 C 1.0735(2) 0.42615(14) 0.60865(9) 0.0272 1.0000 Uani . U . . . .
P4 P 0.83634(6) 0.68452(3) 0.65183(2) 0.0218 1.0000 Uani . U . . . .
C42 C 0.7402(3) 0.71717(15) 0.68604(9) 0.0320 1.0000 Uani . U . . . .
C43 C 0.9674(3) 0.72964(15) 0.67222(10) 0.0327 1.0000 Uani . U . . . .
C44 C 0.7906(2) 0.74032(13) 0.60845(9) 0.0285 1.0000 Uani . U . . . .
P3 P 0.96464(5) 0.54110(4) 0.69403(2) 0.0217 1.0000 Uani . U . . . .
C46 C 1.1133(2) 0.56334(16) 0.69023(9) 0.0311 1.0000 Uani . U . . . .
C47 C 0.9429(2) 0.58074(16) 0.74198(8) 0.0292 1.0000 Uani . U . . . .
C48 C 0.9786(2) 0.44942(15) 0.70967(9) 0.0299 1.0000 Uani . U . . . .
F51 F 1.14283(14) -0.03751(10) 0.63211(6) 0.0386 1.0000 Uani . U . . . .
C52 C 1.0665(2) -0.08830(14) 0.63578(9) 0.0283 1.0000 Uani . U . . . .
F53 F 1.10792(15) -0.14691(10) 0.62155(7) 0.0445 1.0000 Uani . U . . . .
F54 F 1.06726(14) -0.09803(10) 0.67561(5) 0.0371 1.0000 Uani . U . . . .
C55 C 0.9500(2) -0.06972(13) 0.61494(8) 0.0225 1.0000 Uani . U . . . .
C56 C 0.8853(2) -0.02151(12) 0.63323(7) 0.0191 1.0000 Uani . U . . . .
C57 C 0.7773(2) -0.00013(12) 0.61529(7) 0.0179 1.0000 Uani . U . . . .
C58 C 0.7374(2) -0.03148(13) 0.57823(8) 0.0226 1.0000 Uani . U . . . .
C59 C 0.7999(2) -0.08090(14) 0.56043(8) 0.0261 1.0000 Uani . U . . . .
C60 C 0.9083(2) -0.10024(14) 0.57822(8) 0.0266 1.0000 Uani . U . . . .
C61 C 0.7442(3) -0.11721(15) 0.52310(9) 0.0300 1.0000 Uani . U . . . .
F62 F 0.68693(18) -0.07272(9) 0.49692(5) 0.0422 1.0000 Uani . U . . . .
F63 F 0.66785(19) -0.16554(11) 0.53198(6) 0.0503 1.0000 Uani . U . . . .
F64 F 0.81572(18) -0.15091(11) 0.50350(6) 0.0516 1.0000 Uani . U . . . .
B1 B 0.6925(2) 0.04745(13) 0.63895(8) 0.0168 1.0000 Uani . U . . . .
C66 C 0.7579(2) 0.10700(12) 0.66842(7) 0.0164 1.0000 Uani . U . . . .
C67 C 0.8599(2) 0.13847(12) 0.66055(7) 0.0182 1.0000 Uani . U . . . .
C68 C 0.9080(2) 0.19547(12) 0.68294(8) 0.0208 1.0000 Uani . U . . . .
C69 C 0.8554(2) 0.22343(13) 0.71389(8) 0.0224 1.0000 Uani . U . . . .
C70 C 0.7546(2) 0.19333(13) 0.72228(7) 0.0212 1.0000 Uani . U . . . .
C71 C 0.7069(2) 0.13599(12) 0.70019(7) 0.0187 1.0000 Uani . U . . . .
C72 C 0.6942(2) 0.22348(13) 0.75505(8) 0.0272 1.0000 Uani D U . . . .
C76 C 1.0174(2) 0.22590(13) 0.67327(9) 0.0290 1.0000 Uani D U . . . .
C80 C 0.6030(2) 0.09307(12) 0.60762(7) 0.0171 1.0000 Uani . U . . . .
C81 C 0.6359(2) 0.12278(12) 0.57262(7) 0.0195 1.0000 Uani . U . . . .
C82 C 0.5652(2) 0.16810(13) 0.54831(7) 0.0223 1.0000 Uani . U . . . .
C83 C 0.4577(2) 0.18586(13) 0.55789(8) 0.0230 1.0000 Uani . U . . . .
C84 C 0.4232(2) 0.15662(13) 0.59228(7) 0.0205 1.0000 Uani . U . . . .
C85 C 0.4947(2) 0.11106(12) 0.61648(7) 0.0179 1.0000 Uani . U . . . .
C86 C 0.3095(2) 0.17408(14) 0.60445(8) 0.0255 1.0000 Uani . U . . . .
F87 F 0.31860(14) 0.20501(11) 0.64070(5) 0.0387 1.0000 Uani . U . . . .
F88 F 0.24812(16) 0.21745(11) 0.57902(6) 0.0450 1.0000 Uani . U . . . .
F89 F 0.24548(15) 0.11720(10) 0.60756(7) 0.0485 1.0000 Uani . U . . . .
C90 C 0.6064(3) 0.19654(16) 0.51109(9) 0.0337 1.0000 Uani . U . . . .
F91 F 0.71500(18) 0.21844(12) 0.51806(7) 0.0545 1.0000 Uani . U . . . .
F92 F 0.54589(19) 0.25168(11) 0.49566(6) 0.0481 1.0000 Uani . U . . . .
F93 F 0.6011(2) 0.14915(12) 0.48177(6) 0.0573 1.0000 Uani . U . . . .
C94 C 0.6291(2) -0.01236(12) 0.66299(7) 0.0179 1.0000 Uani . U . . . .
C95 C 0.6646(2) -0.03168(12) 0.70293(7) 0.0195 1.0000 Uani . U . . . .
C96 C 0.6210(2) -0.09097(13) 0.72017(8) 0.0209 1.0000 Uani . U . . . .
C97 C 0.5415(2) -0.13350(12) 0.69798(8) 0.0220 1.0000 Uani . U . . . .
C98 C 0.5050(2) -0.11502(12) 0.65819(8) 0.0210 1.0000 Uani . U . . . .
C99 C 0.5463(2) -0.05551(12) 0.64136(7) 0.0198 1.0000 Uani . U . . . .
C100 C 0.4240(2) -0.16159(15) 0.63189(9) 0.0304 1.0000 Uani . U . . . .
F101 F 0.3632(2) -0.20292(12) 0.65269(6) 0.0594 1.0000 Uani . U . . . .
F102 F 0.47909(18) -0.20189(11) 0.60822(7) 0.0533 1.0000 Uani . U . . . .
F103 F 0.34923(16) -0.12558(11) 0.60620(6) 0.0461 1.0000 Uani . U . . . .
C104 C 0.6657(2) -0.10878(15) 0.76292(9) 0.0287 1.0000 Uani . U . . . .
F105 F 0.60905(16) -0.16078(10) 0.77786(6) 0.0424 1.0000 Uani . U . . . .
F106 F 0.77564(16) -0.12835(13) 0.76678(6) 0.0541 1.0000 Uani . U . . . .
F107 F 0.6607(2) -0.05438(11) 0.78793(5) 0.0505 1.0000 Uani . U . . . .
H41 H 0.8562 0.6013 0.5094 0.0298 1.0000 Uiso R . . . . .
H51 H 0.8955 0.7009 0.4730 0.0391 1.0000 Uiso R . . . . .
H61 H 1.0356 0.7771 0.4998 0.0436 1.0000 Uiso R . . . . .
H71 H 1.1383 0.7579 0.5627 0.0395 1.0000 Uiso R . . . . .
H81 H 1.0959 0.6600 0.6005 0.0291 1.0000 Uiso R . . . . .
H11 H 0.7394 0.6205 0.5758 0.0200 1.0000 Uiso R . . . . .
H161 H 0.8175 0.4141 0.6319 0.0251 1.0000 Uiso R . . . . .
H171 H 0.7909 0.2961 0.6143 0.0304 1.0000 Uiso R . . . . .
H181 H 0.6216 0.2413 0.6235 0.0322 1.0000 Uiso R . . . . .
H191 H 0.4789 0.3023 0.6488 0.0318 1.0000 Uiso R . . . . .
H201 H 0.5008 0.4204 0.6643 0.0281 1.0000 Uiso R . . . . .
H221 H 0.7120 0.4178 0.7287 0.0250 1.0000 Uiso R . . . . .
H231 H 0.7086 0.4212 0.7979 0.0290 1.0000 Uiso R . . . . .
H241 H 0.6616 0.5236 0.8289 0.0319 1.0000 Uiso R . . . . .
H251 H 0.6025 0.6213 0.7902 0.0318 1.0000 Uiso R . . . . .
H261 H 0.6064 0.6187 0.7202 0.0269 1.0000 Uiso R . . . . .
H271 H 0.4403 0.5568 0.6725 0.0243 1.0000 Uiso R . . . . .
H281 H 0.3073 0.6234 0.6316 0.0268 1.0000 Uiso R . . . . .
H291 H 0.3550 0.6736 0.5720 0.0290 1.0000 Uiso R . . . . .
H301 H 0.5339 0.6531 0.5529 0.0255 1.0000 Uiso R . . . . .
H311 H 0.5530 0.4928 0.5508 0.0252 1.0000 Uiso R . . . . .
H321 H 0.5812 0.3930 0.5124 0.0321 1.0000 Uiso R . . . . .
H331 H 0.7634 0.3585 0.5023 0.0322 1.0000 Uiso R . . . . .
H341 H 0.9213 0.4235 0.5310 0.0270 1.0000 Uiso R . . . . .
H361 H 1.1616 0.5536 0.5560 0.0283 1.0000 Uiso R . . . . .
H371 H 1.3192 0.4816 0.5577 0.0341 1.0000 Uiso R . . . . .
H381 H 1.3237 0.3747 0.5912 0.0350 1.0000 Uiso R . . . . .
H391 H 1.1686 0.3396 0.6233 0.0363 1.0000 Uiso R . . . . .
H401 H 1.0103 0.4120 0.6213 0.0321 1.0000 Uiso R . . . . .
H421 H 0.6639 0.7008 0.6772 0.0499 1.0000 Uiso R . . . . .
H422 H 0.7637 0.7010 0.7130 0.0499 1.0000 Uiso R . . . . .
H423 H 0.7393 0.7678 0.6861 0.0504 1.0000 Uiso R . . . . .
H431 H 1.0256 0.7244 0.6546 0.0491 1.0000 Uiso R . . . . .
H432 H 0.9973 0.7122 0.6987 0.0490 1.0000 Uiso R . . . . .
H433 H 0.9512 0.7787 0.6745 0.0492 1.0000 Uiso R . . . . .
H441 H 0.8338 0.7327 0.5859 0.0443 1.0000 Uiso R . . . . .
H442 H 0.7972 0.7897 0.6155 0.0438 1.0000 Uiso R . . . . .
H443 H 0.7112 0.7303 0.5987 0.0441 1.0000 Uiso R . . . . .
H462 H 1.1424 0.5336 0.6710 0.0477 1.0000 Uiso R . . . . .
H461 H 1.1579 0.5582 0.7162 0.0483 1.0000 Uiso R . . . . .
H463 H 1.1173 0.6107 0.6811 0.0479 1.0000 Uiso R . . . . .
H472 H 0.8701 0.5670 0.7496 0.0441 1.0000 Uiso R . . . . .
H471 H 1.0002 0.5648 0.7621 0.0440 1.0000 Uiso R . . . . .
H473 H 0.9465 0.6305 0.7409 0.0441 1.0000 Uiso R . . . . .
H481 H 0.9029 0.4303 0.7101 0.0462 1.0000 Uiso R . . . . .
H483 H 1.0211 0.4455 0.7359 0.0458 1.0000 Uiso R . . . . .
H482 H 1.0166 0.4233 0.6909 0.0463 1.0000 Uiso R . . . . .
H561 H 0.9142 -0.0035 0.6584 0.0228 1.0000 Uiso R . . . . .
H581 H 0.6643 -0.0182 0.5646 0.0268 1.0000 Uiso R . . . . .
H601 H 0.9537 -0.1332 0.5664 0.0308 1.0000 Uiso R . . . . .
H671 H 0.8977 0.1210 0.6395 0.0222 1.0000 Uiso R . . . . .
H691 H 0.8866 0.2616 0.7283 0.0271 1.0000 Uiso R . . . . .
H711 H 0.6393 0.1162 0.7072 0.0216 1.0000 Uiso R . . . . .
H811 H 0.7081 0.1115 0.5648 0.0242 1.0000 Uiso R . . . . .
H831 H 0.4114 0.2172 0.5414 0.0280 1.0000 Uiso R . . . . .
H851 H 0.4691 0.0925 0.6400 0.0220 1.0000 Uiso R . . . . .
H951 H 0.7183 -0.0042 0.7185 0.0231 1.0000 Uiso R . . . . .
H971 H 0.5126 -0.1740 0.7091 0.0275 1.0000 Uiso R . . . . .
H991 H 0.5192 -0.0440 0.6146 0.0239 1.0000 Uiso R . . . . .
F790 F 1.0021(5) 0.2740(7) 0.6481(4) 0.1109 0.395(10) Uani D U P 1 1 .
F791 F 1.0289(4) 0.2218(3) 0.63277(11) 0.0619 0.605(10) Uani D U P 1 2 .
F781 F 1.0278(5) 0.2927(2) 0.6796(2) 0.0688 0.605(10) Uani D U P 1 2 .
F780 F 1.0710(6) 0.2574(6) 0.7067(3) 0.0819 0.395(10) Uani D U P 1 1 .
F770 F 1.0876(6) 0.1807(3) 0.6662(4) 0.0812 0.395(10) Uani D U P 1 1 .
F771 F 1.1084(3) 0.1950(4) 0.6900(2) 0.0892 0.605(10) Uani D U P 1 2 .
F740 F 0.5828(4) 0.2329(5) 0.74304(15) 0.0855 0.631(11) Uani D U P 1 3 .
F741 F 0.6365(12) 0.2771(6) 0.7443(2) 0.0747 0.369(11) Uani D U P 1 4 .
F731 F 0.6321(14) 0.1801(5) 0.7707(4) 0.0930 0.369(11) Uani D U P 1 4 .
F730 F 0.6936(7) 0.1830(3) 0.78589(16) 0.0759 0.631(11) Uani D U P 1 3 .
F750 F 0.7300(8) 0.2847(3) 0.7674(2) 0.0933 0.631(11) Uani D U P 1 3 .
F751 F 0.7679(5) 0.2446(8) 0.7860(2) 0.0777 0.369(11) Uani D U P 1 4 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.084632(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P2 . 2.2861(7) yes
Co1 . C1 . 2.078(2) yes
Co1 . P1 . 2.2451(6) yes
Co1 . P4 . 2.2898(7) yes
Co1 . P3 . 2.2344(7) yes
P2 . C3 . 1.825(2) yes
P2 . C9 . 1.817(2) yes
P2 . C35 . 1.836(2) yes
C3 . C4 . 1.393(4) yes
C3 . C8 . 1.397(4) yes
C4 . C5 . 1.396(4) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.375(5) yes
C5 . H51 . 0.937 no
C6 . C7 . 1.388(5) yes
C6 . H61 . 0.929 no
C7 . C8 . 1.392(4) yes
C7 . H71 . 0.947 no
C8 . H81 . 0.956 no
C9 . C10 . 1.406(3) yes
C9 . C34 . 1.393(3) yes
C10 . C1 . 1.508(3) yes
C10 . C31 . 1.395(3) yes
C1 . C12 . 1.509(3) yes
C1 . H11 . 0.984 no
C12 . C13 . 1.401(3) yes
C12 . C30 . 1.394(3) yes
C13 . P1 . 1.812(2) yes
C13 . C27 . 1.388(3) yes
P1 . C15 . 1.828(2) yes
P1 . C21 . 1.821(2) yes
C15 . C16 . 1.393(3) yes
C15 . C20 . 1.391(3) yes
C16 . C17 . 1.393(3) yes
C16 . H161 . 0.935 no
C17 . C18 . 1.381(4) yes
C17 . H171 . 0.938 no
C18 . C19 . 1.388(4) yes
C18 . H181 . 0.936 no
C19 . C20 . 1.387(4) yes
C19 . H191 . 0.931 no
C20 . H201 . 0.943 no
C21 . C22 . 1.401(3) yes
C21 . C26 . 1.395(3) yes
C22 . C23 . 1.385(3) yes
C22 . H221 . 0.946 no
C23 . C24 . 1.387(4) yes
C23 . H231 . 0.938 no
C24 . C25 . 1.388(4) yes
C24 . H241 . 0.932 no
C25 . C26 . 1.393(4) yes
C25 . H251 . 0.943 no
C26 . H261 . 0.944 no
C27 . C28 . 1.394(3) yes
C27 . H271 . 0.937 no
C28 . C29 . 1.383(4) yes
C28 . H281 . 0.924 no
C29 . C30 . 1.394(4) yes
C29 . H291 . 0.945 no
C30 . H301 . 0.941 no
C31 . C32 . 1.395(4) yes
C31 . H311 . 0.949 no
C32 . C33 . 1.384(4) yes
C32 . H321 . 0.939 no
C33 . C34 . 1.391(4) yes
C33 . H331 . 0.947 no
C34 . H341 . 0.938 no
C35 . C36 . 1.390(3) yes
C35 . C40 . 1.399(4) yes
C36 . C37 . 1.390(4) yes
C36 . H361 . 0.946 no
C37 . C38 . 1.384(4) yes
C37 . H371 . 0.949 no
C38 . C39 . 1.384(4) yes
C38 . H381 . 0.932 no
C39 . C40 . 1.386(4) yes
C39 . H391 . 0.952 no
C40 . H401 . 0.946 no
P4 . C42 . 1.826(3) yes
P4 . C43 . 1.826(3) yes
P4 . C44 . 1.825(3) yes
C42 . H421 . 0.964 no
C42 . H422 . 0.959 no
C42 . H423 . 0.968 no
C43 . H431 . 0.968 no
C43 . H432 . 0.969 no
C43 . H433 . 0.963 no
C44 . H441 . 0.975 no
C44 . H442 . 0.974 no
C44 . H443 . 0.972 no
P3 . C46 . 1.829(3) yes
P3 . C47 . 1.823(3) yes
P3 . C48 . 1.832(3) yes
C46 . H462 . 0.956 no
C46 . H461 . 0.960 no
C46 . H463 . 0.960 no
C47 . H472 . 0.965 no
C47 . H471 . 0.941 no
C47 . H473 . 0.955 no
C48 . H481 . 0.969 no
C48 . H483 . 0.955 no
C48 . H482 . 0.960 no
F51 . C52 . 1.343(3) yes
C52 . F53 . 1.336(3) yes
C52 . F54 . 1.344(3) yes
C52 . C55 . 1.502(4) yes
C55 . C56 . 1.390(3) yes
C55 . C60 . 1.390(4) yes
C56 . C57 . 1.398(3) yes
C56 . H561 . 0.931 no
C57 . C58 . 1.402(3) yes
C57 . B1 . 1.634(3) yes
C58 . C59 . 1.382(4) yes
C58 . H581 . 0.957 no
C59 . C60 . 1.391(4) yes
C59 . C61 . 1.503(4) yes
C60 . H601 . 0.947 no
C61 . F62 . 1.339(3) yes
C61 . F63 . 1.352(3) yes
C61 . F64 . 1.306(3) yes
B1 . C66 . 1.633(3) yes
B1 . C80 . 1.640(3) yes
B1 . C94 . 1.636(3) yes
C66 . C67 . 1.403(3) yes
C66 . C71 . 1.404(3) yes
C67 . C68 . 1.400(3) yes
C67 . H671 . 0.943 no
C68 . C69 . 1.384(4) yes
C68 . C76 . 1.493(3) yes
C69 . C70 . 1.384(4) yes
C69 . H691 . 0.925 no
C70 . C71 . 1.400(3) yes
C70 . C72 . 1.500(3) yes
C71 . H711 . 0.940 no
C72 . F740 . 1.338(4) yes
C72 . F730 . 1.291(4) yes
C72 . F750 . 1.295(4) yes
C72 . F741 . 1.259(5) yes
C72 . F731 . 1.265(6) yes
C72 . F751 . 1.326(5) yes
C76 . F790 . 1.244(6) yes
C76 . F780 . 1.352(6) yes
C76 . F770 . 1.243(6) yes
C76 . F791 . 1.382(4) yes
C76 . F781 . 1.299(4) yes
C76 . F771 . 1.289(4) yes
C80 . C81 . 1.402(3) yes
C80 . C85 . 1.396(3) yes
C81 . C82 . 1.390(3) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.393(4) yes
C82 . C90 . 1.498(4) yes
C83 . C84 . 1.388(4) yes
C83 . H831 . 0.940 no
C84 . C85 . 1.396(3) yes
C84 . C86 . 1.493(4) yes
C85 . H851 . 0.948 no
C86 . F87 . 1.341(3) yes
C86 . F88 . 1.333(3) yes
C86 . F89 . 1.338(3) yes
C90 . F91 . 1.341(4) yes
C90 . F92 . 1.339(3) yes
C90 . F93 . 1.331(4) yes
C94 . C95 . 1.396(3) yes
C94 . C99 . 1.406(3) yes
C95 . C96 . 1.401(3) yes
C95 . H951 . 0.930 no
C96 . C97 . 1.383(4) yes
C96 . C104 . 1.497(4) yes
C97 . C98 . 1.390(4) yes
C97 . H971 . 0.942 no
C98 . C99 . 1.387(3) yes
C98 . C100 . 1.504(4) yes
C99 . H991 . 0.937 no
C100 . F101 . 1.326(3) yes
C100 . F102 . 1.334(3) yes
C100 . F103 . 1.340(4) yes
C104 . F105 . 1.332(3) yes
C104 . F106 . 1.343(3) yes
C104 . F107 . 1.341(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Co1 . C1 . 79.05(7) yes
P2 . Co1 . P1 . 137.66(3) yes
C1 . Co1 . P1 . 80.17(7) yes
P2 . Co1 . P4 . 108.36(3) yes
C1 . Co1 . P4 . 89.22(7) yes
P1 . Co1 . P4 . 107.81(3) yes
P2 . Co1 . P3 . 101.16(3) yes
C1 . Co1 . P3 . 174.66(7) yes
P1 . Co1 . P3 . 96.39(3) yes
P4 . Co1 . P3 . 95.74(3) yes
Co1 . P2 . C3 . 116.79(8) yes
Co1 . P2 . C9 . 95.38(8) yes
C3 . P2 . C9 . 106.46(11) yes
Co1 . P2 . C35 . 128.51(8) yes
C3 . P2 . C35 . 102.88(11) yes
C9 . P2 . C35 . 103.77(11) yes
P2 . C3 . C4 . 122.0(2) yes
P2 . C3 . C8 . 118.7(2) yes
C4 . C3 . C8 . 119.2(2) yes
C3 . C4 . C5 . 120.0(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 120.2(3) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 120.6(3) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C8 . 119.4(3) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 120.5 no
C3 . C8 . C7 . 120.6(3) yes
C3 . C8 . H81 . 119.4 no
C7 . C8 . H81 . 120.0 no
P2 . C9 . C10 . 112.16(17) yes
P2 . C9 . C34 . 126.31(19) yes
C10 . C9 . C34 . 121.2(2) yes
C9 . C10 . C1 . 116.2(2) yes
C9 . C10 . C31 . 118.6(2) yes
C1 . C10 . C31 . 125.2(2) yes
C10 . C1 . Co1 . 105.81(15) yes
C10 . C1 . C12 . 114.19(19) yes
Co1 . C1 . C12 . 113.86(15) yes
C10 . C1 . H11 . 107.0 no
Co1 . C1 . H11 . 106.3 no
C12 . C1 . H11 . 109.2 no
C1 . C12 . C13 . 118.7(2) yes
C1 . C12 . C30 . 123.0(2) yes
C13 . C12 . C30 . 118.3(2) yes
C12 . C13 . P1 . 110.52(17) yes
C12 . C13 . C27 . 121.5(2) yes
P1 . C13 . C27 . 127.94(19) yes
C13 . P1 . Co1 . 103.35(8) yes
C13 . P1 . C15 . 105.14(10) yes
Co1 . P1 . C15 . 112.23(8) yes
C13 . P1 . C21 . 106.74(11) yes
Co1 . P1 . C21 . 125.87(8) yes
C15 . P1 . C21 . 101.90(11) yes
P1 . C15 . C16 . 119.69(18) yes
P1 . C15 . C20 . 120.72(18) yes
C16 . C15 . C20 . 119.6(2) yes
C15 . C16 . C17 . 120.2(2) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.7(2) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 120.4(2) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 120.0(2) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 120.5 no
C15 . C20 . C19 . 120.1(2) yes
C15 . C20 . H201 . 120.4 no
C19 . C20 . H201 . 119.6 no
P1 . C21 . C22 . 119.93(18) yes
P1 . C21 . C26 . 120.95(18) yes
C22 . C21 . C26 . 118.8(2) yes
C21 . C22 . C23 . 120.4(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.4(2) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 119.8(2) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.1(2) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.0 no
C21 . C26 . C25 . 120.5(2) yes
C21 . C26 . H261 . 118.6 no
C25 . C26 . H261 . 120.9 no
C13 . C27 . C28 . 119.2(2) yes
C13 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 121.3 no
C27 . C28 . C29 . 120.0(2) yes
C27 . C28 . H281 . 118.5 no
C29 . C28 . H281 . 121.5 no
C28 . C29 . C30 . 120.6(2) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 118.7 no
C12 . C30 . C29 . 120.4(2) yes
C12 . C30 . H301 . 119.4 no
C29 . C30 . H301 . 120.2 no
C10 . C31 . C32 . 120.0(2) yes
C10 . C31 . H311 . 118.8 no
C32 . C31 . H311 . 121.2 no
C31 . C32 . C33 . 120.8(2) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 120.0(2) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.2 no
C9 . C34 . C33 . 119.4(2) yes
C9 . C34 . H341 . 120.4 no
C33 . C34 . H341 . 120.2 no
P2 . C35 . C36 . 122.92(19) yes
P2 . C35 . C40 . 118.66(19) yes
C36 . C35 . C40 . 118.4(2) yes
C35 . C36 . C37 . 120.6(2) yes
C35 . C36 . H361 . 120.5 no
C37 . C36 . H361 . 118.9 no
C36 . C37 . C38 . 120.5(3) yes
C36 . C37 . H371 . 119.4 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 119.5(2) yes
C37 . C38 . H381 . 120.2 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C40 . 120.2(3) yes
C38 . C39 . H391 . 120.9 no
C40 . C39 . H391 . 118.9 no
C35 . C40 . C39 . 120.8(2) yes
C35 . C40 . H401 . 118.9 no
C39 . C40 . H401 . 120.3 no
Co1 . P4 . C42 . 117.27(10) yes
Co1 . P4 . C43 . 120.34(10) yes
C42 . P4 . C43 . 99.90(14) yes
Co1 . P4 . C44 . 116.95(9) yes
C42 . P4 . C44 . 98.89(14) yes
C43 . P4 . C44 . 99.69(14) yes
P4 . C42 . H421 . 109.4 no
P4 . C42 . H422 . 110.6 no
H421 . C42 . H422 . 109.1 no
P4 . C42 . H423 . 110.5 no
H421 . C42 . H423 . 108.4 no
H422 . C42 . H423 . 108.9 no
P4 . C43 . H431 . 111.1 no
P4 . C43 . H432 . 111.6 no
H431 . C43 . H432 . 108.5 no
P4 . C43 . H433 . 108.8 no
H431 . C43 . H433 . 108.2 no
H432 . C43 . H433 . 108.5 no
P4 . C44 . H441 . 113.4 no
P4 . C44 . H442 . 111.7 no
H441 . C44 . H442 . 107.4 no
P4 . C44 . H443 . 108.9 no
H441 . C44 . H443 . 106.9 no
H442 . C44 . H443 . 108.3 no
Co1 . P3 . C46 . 116.46(10) yes
Co1 . P3 . C47 . 117.14(9) yes
C46 . P3 . C47 . 102.26(13) yes
Co1 . P3 . C48 . 117.57(9) yes
C46 . P3 . C48 . 101.03(14) yes
C47 . P3 . C48 . 99.51(14) yes
P3 . C46 . H462 . 110.0 no
P3 . C46 . H461 . 109.4 no
H462 . C46 . H461 . 110.1 no
P3 . C46 . H463 . 109.3 no
H462 . C46 . H463 . 108.1 no
H461 . C46 . H463 . 109.9 no
P3 . C47 . H472 . 110.6 no
P3 . C47 . H471 . 108.9 no
H472 . C47 . H471 . 107.8 no
P3 . C47 . H473 . 111.7 no
H472 . C47 . H473 . 109.1 no
H471 . C47 . H473 . 108.6 no
P3 . C48 . H481 . 108.5 no
P3 . C48 . H483 . 110.8 no
H481 . C48 . H483 . 109.3 no
P3 . C48 . H482 . 110.1 no
H481 . C48 . H482 . 109.1 no
H483 . C48 . H482 . 109.0 no
F51 . C52 . F53 . 107.0(2) yes
F51 . C52 . F54 . 105.9(2) yes
F53 . C52 . F54 . 106.4(2) yes
F51 . C52 . C55 . 111.9(2) yes
F53 . C52 . C55 . 113.0(2) yes
F54 . C52 . C55 . 112.3(2) yes
C52 . C55 . C56 . 118.5(2) yes
C52 . C55 . C60 . 120.4(2) yes
C56 . C55 . C60 . 121.1(2) yes
C55 . C56 . C57 . 122.0(2) yes
C55 . C56 . H561 . 119.0 no
C57 . C56 . H561 . 119.0 no
C56 . C57 . C58 . 115.9(2) yes
C56 . C57 . B1 . 122.6(2) yes
C58 . C57 . B1 . 120.7(2) yes
C57 . C58 . C59 . 122.5(2) yes
C57 . C58 . H581 . 119.0 no
C59 . C58 . H581 . 118.5 no
C58 . C59 . C60 . 120.8(2) yes
C58 . C59 . C61 . 118.3(2) yes
C60 . C59 . C61 . 120.7(2) yes
C59 . C60 . C55 . 117.7(2) yes
C59 . C60 . H601 . 122.7 no
C55 . C60 . H601 . 119.6 no
C59 . C61 . F62 . 112.2(2) yes
C59 . C61 . F63 . 111.4(2) yes
F62 . C61 . F63 . 106.5(2) yes
C59 . C61 . F64 . 113.8(2) yes
F62 . C61 . F64 . 106.9(2) yes
F63 . C61 . F64 . 105.5(2) yes
C57 . B1 . C66 . 114.16(19) yes
C57 . B1 . C80 . 111.87(19) yes
C66 . B1 . C80 . 103.23(18) yes
C57 . B1 . C94 . 101.45(18) yes
C66 . B1 . C94 . 113.74(19) yes
C80 . B1 . C94 . 112.80(19) yes
B1 . C66 . C67 . 122.4(2) yes
B1 . C66 . C71 . 121.1(2) yes
C67 . C66 . C71 . 116.0(2) yes
C66 . C67 . C68 . 122.1(2) yes
C66 . C67 . H671 . 119.4 no
C68 . C67 . H671 . 118.5 no
C67 . C68 . C69 . 120.7(2) yes
C67 . C68 . C76 . 119.3(2) yes
C69 . C68 . C76 . 120.0(2) yes
C68 . C69 . C70 . 118.3(2) yes
C68 . C69 . H691 . 120.4 no
C70 . C69 . H691 . 121.3 no
C69 . C70 . C71 . 121.1(2) yes
C69 . C70 . C72 . 119.6(2) yes
C71 . C70 . C72 . 119.3(2) yes
C66 . C71 . C70 . 121.7(2) yes
C66 . C71 . H711 . 119.5 no
C70 . C71 . H711 . 118.7 no
C70 . C72 . F740 . 112.2(3) yes
C70 . C72 . F730 . 114.0(3) yes
F740 . C72 . F730 . 102.2(4) yes
C70 . C72 . F750 . 114.5(3) yes
F740 . C72 . F750 . 103.9(5) yes
F730 . C72 . F750 . 108.9(5) yes
C70 . C72 . F741 . 113.4(3) yes
C70 . C72 . F731 . 114.0(4) yes
F741 . C72 . F731 . 109.3(8) yes
C70 . C72 . F751 . 111.2(3) yes
F741 . C72 . F751 . 104.5(7) yes
F731 . C72 . F751 . 103.6(7) yes
C68 . C76 . F790 . 112.4(3) yes
C68 . C76 . F780 . 108.6(3) yes
F790 . C76 . F780 . 104.0(8) yes
C68 . C76 . F770 . 113.0(4) yes
F790 . C76 . F770 . 115.2(8) yes
F780 . C76 . F770 . 102.5(6) yes
C68 . C76 . F791 . 113.0(2) yes
C68 . C76 . F781 . 114.5(3) yes
F791 . C76 . F781 . 101.4(4) yes
C68 . C76 . F771 . 115.1(3) yes
F791 . C76 . F771 . 102.4(4) yes
F781 . C76 . F771 . 109.0(5) yes
B1 . C80 . C81 . 121.5(2) yes
B1 . C80 . C85 . 121.9(2) yes
C81 . C80 . C85 . 116.2(2) yes
C80 . C81 . C82 . 122.0(2) yes
C80 . C81 . H811 . 119.8 no
C82 . C81 . H811 . 118.3 no
C81 . C82 . C83 . 121.0(2) yes
C81 . C82 . C90 . 118.4(2) yes
C83 . C82 . C90 . 120.6(2) yes
C82 . C83 . C84 . 118.0(2) yes
C82 . C83 . H831 . 119.9 no
C84 . C83 . H831 . 122.1 no
C83 . C84 . C85 . 120.7(2) yes
C83 . C84 . C86 . 120.6(2) yes
C85 . C84 . C86 . 118.6(2) yes
C84 . C85 . C80 . 122.2(2) yes
C84 . C85 . H851 . 118.7 no
C80 . C85 . H851 . 119.1 no
C84 . C86 . F87 . 112.2(2) yes
C84 . C86 . F88 . 113.6(2) yes
F87 . C86 . F88 . 105.9(2) yes
C84 . C86 . F89 . 112.2(2) yes
F87 . C86 . F89 . 105.5(2) yes
F88 . C86 . F89 . 106.8(2) yes
C82 . C90 . F91 . 112.2(2) yes
C82 . C90 . F92 . 113.0(3) yes
F91 . C90 . F92 . 105.8(2) yes
C82 . C90 . F93 . 112.1(2) yes
F91 . C90 . F93 . 107.0(3) yes
F92 . C90 . F93 . 106.3(2) yes
B1 . C94 . C95 . 123.8(2) yes
B1 . C94 . C99 . 119.4(2) yes
C95 . C94 . C99 . 116.0(2) yes
C94 . C95 . C96 . 121.8(2) yes
C94 . C95 . H951 . 118.9 no
C96 . C95 . H951 . 119.2 no
C95 . C96 . C97 . 121.1(2) yes
C95 . C96 . C104 . 118.4(2) yes
C97 . C96 . C104 . 120.5(2) yes
C96 . C97 . C98 . 117.9(2) yes
C96 . C97 . H971 . 121.8 no
C98 . C97 . H971 . 120.3 no
C97 . C98 . C99 . 121.0(2) yes
C97 . C98 . C100 . 120.2(2) yes
C99 . C98 . C100 . 118.7(2) yes
C94 . C99 . C98 . 122.1(2) yes
C94 . C99 . H991 . 118.8 no
C98 . C99 . H991 . 119.1 no
C98 . C100 . F101 . 113.2(2) yes
C98 . C100 . F102 . 111.5(2) yes
F101 . C100 . F102 . 107.9(2) yes
C98 . C100 . F103 . 112.7(2) yes
F101 . C100 . F103 . 106.6(2) yes
F102 . C100 . F103 . 104.4(2) yes
C96 . C104 . F105 . 113.4(2) yes
C96 . C104 . F106 . 111.8(2) yes
F105 . C104 . F106 . 106.5(2) yes
C96 . C104 . F107 . 112.3(2) yes
F105 . C104 . F107 . 106.3(2) yes
F106 . C104 . F107 . 106.1(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . C44 . 123 0.98 2.58 3.221(4) yes


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 198 27 ' '
2 0.000 1.000 0.500 198 27 ' '
3 0.351 0.154 0.008 23 1 ' '
4 0.351 0.346 0.508 23 1 ' '
5 0.649 0.654 0.492 23 1 ' '
6 0.649 0.846 0.992 23 1 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_CRYSS02_I                   
;
PROBLEM: The value of _exptl_crystal_size_min is > 0.6
RESPONSE: Data for this large crystal were superior to smaller
crystal fragments run.
;
_vrf_PLAT213_I                   
;
PROBLEM: Atom F780            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: There is disorder in the anion CF3 groups. This disorder has 
largely been resolved through splitting of two of the CF3 groups (including
the group that contains F780 and F790).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1848394'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;

_cell_length_a                   14.7060(6)
_cell_length_b                   15.1357(5)
_cell_length_c                   19.0310(7)
_cell_angle_alpha                71.3492(13)
_cell_angle_beta                 83.8715(14)
_cell_angle_gamma                80.5636(15)
_cell_volume                     3952.6(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C75 H60 B1 Co1 F24 O1 P4 
# Dc =      1.37 Fooo =   1750.00 Mu =      3.96 M =   1626.89
# Found Formula = C81 H64 B1 Co1 F25 O1 P4 
# Dc =      1.45 FOOO =   1750.00 Mu =      4.02 M =   1721.99

_chemical_formula_sum            'C81 H64 B1 Co1 F25 O1 P4'
_chemical_formula_moiety         'C81 H64 B1 Co1 F25 O1 P4'
_chemical_compound_source        .
_chemical_formula_weight         1721.99


_cell_measurement_reflns_used    18075
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      27.482
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_min          0.089
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_max          0.141

_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1750
_exptl_absorpt_coefficient_mu    0.402

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            64554
_reflns_number_total             18075
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 18075 
# Theoretical number of reflections is about 36255 


_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         27.482
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.482
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -18
_reflns_limit_h_max              19
_reflns_limit_k_min              -18
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.64
_oxford_diffrn_Wilson_scale      101.79

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.92
_refine_diff_density_max         2.91


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         18029
_refine_ls_number_restraints     127
_refine_ls_number_parameters     1082
_oxford_refine_ls_R_factor_ref   0.0621
_refine_ls_wR_factor_ref         0.1426
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_shift/su_max          0.0027810
_refine_ls_shift/su_mean         0.0000986


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18029
_refine_ls_R_factor_all          0.0621
_refine_ls_wR_factor_all         0.1426

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14611
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_gt          0.1296

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 7.05P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.30836(2) 0.79049(2) 0.719758(18) 0.0167 1.0000 Uani . . . . . .
P2 P 0.24171(4) 0.89707(4) 0.62022(4) 0.0178 1.0000 Uani . . . . . .
C3 C 0.30398(17) 0.99907(17) 0.58410(14) 0.0199 1.0000 Uani . . . . . .
C4 C 0.39820(18) 0.98919(17) 0.59407(14) 0.0206 1.0000 Uani . . . . . .
C5 C 0.44348(18) 1.06894(19) 0.56794(15) 0.0250 1.0000 Uani . . . . . .
C6 C 0.3974(2) 1.15680(19) 0.53195(16) 0.0290 1.0000 Uani . . . . . .
C7 C 0.3047(2) 1.16583(19) 0.51999(16) 0.0279 1.0000 Uani . . . . . .
C8 C 0.25816(19) 1.08774(18) 0.54553(15) 0.0240 1.0000 Uani . . . . . .
C1 C 0.45488(17) 0.89337(17) 0.62771(14) 0.0197 1.0000 Uani . . . . . .
O1 O 0.40480(12) 0.81802(12) 0.64478(10) 0.0195 1.0000 Uani . . . . . .
C11 C 0.50943(17) 0.89687(17) 0.69061(14) 0.0196 1.0000 Uani . . . . . .
C12 C 0.46983(18) 0.89648(18) 0.76115(15) 0.0223 1.0000 Uani . . . . . .
P4 P 0.35049(4) 0.87378(4) 0.78950(4) 0.0189 1.0000 Uani . . . . . .
C14 C 0.36070(18) 0.81801(19) 0.89008(14) 0.0225 1.0000 Uani . . . . . .
C15 C 0.4171(2) 0.7313(2) 0.91232(15) 0.0275 1.0000 Uani . . . . . .
C16 C 0.4295(2) 0.6833(2) 0.98678(17) 0.0333 1.0000 Uani . . . . . .
C17 C 0.3844(2) 0.7206(2) 1.04063(16) 0.0358 1.0000 Uani . . . . . .
C18 C 0.3286(2) 0.8061(3) 1.02012(17) 0.0368 1.0000 Uani . . . . . .
C19 C 0.31713(19) 0.8553(2) 0.94508(16) 0.0292 1.0000 Uani . . . . . .
C20 C 0.2849(2) 0.98914(19) 0.78264(16) 0.0264 1.0000 Uani . . . . . .
C21 C 0.1946(2) 0.99398(19) 0.81429(16) 0.0267 1.0000 Uani . . . . . .
C22 C 0.1403(2) 1.0798(2) 0.8072(2) 0.0416 1.0000 Uani . . . . . .
C23 C 0.1743(3) 1.1616(3) 0.7659(3) 0.0720 1.0000 Uani . . . . . .
C24 C 0.2620(4) 1.1581(3) 0.7326(3) 0.0805 1.0000 Uani . . . . . .
C25 C 0.3184(3) 1.0722(2) 0.7421(2) 0.0517 1.0000 Uani . . . . . .
C26 C 0.5242(2) 0.9089(2) 0.81226(17) 0.0333 1.0000 Uani . . . . . .
C27 C 0.6163(2) 0.9203(2) 0.79488(18) 0.0374 1.0000 Uani . . . . . .
C28 C 0.65627(19) 0.9176(2) 0.72630(18) 0.0302 1.0000 Uani . . . . . .
C29 C 0.60335(18) 0.90559(18) 0.67504(15) 0.0239 1.0000 Uani . . . . . .
C30 C 0.12052(17) 0.94960(18) 0.61812(14) 0.0224 1.0000 Uani . . . . . .
C31 C 0.09227(19) 1.0185(2) 0.65323(16) 0.0277 1.0000 Uani . . . . . .
C32 C -0.0003(2) 1.0557(2) 0.65704(18) 0.0362 1.0000 Uani . . . . . .
C33 C -0.0654(2) 1.0238(2) 0.62739(18) 0.0393 1.0000 Uani . . . . . .
C34 C -0.0384(2) 0.9554(2) 0.59313(17) 0.0352 1.0000 Uani . . . . . .
C35 C 0.05462(19) 0.9178(2) 0.58807(15) 0.0270 1.0000 Uani . . . . . .
C36 C 0.25592(17) 0.84457(18) 0.54477(14) 0.0206 1.0000 Uani . . . . . .
C37 C 0.29389(18) 0.89011(19) 0.47497(15) 0.0239 1.0000 Uani . . . . . .
C38 C 0.3052(2) 0.8482(2) 0.41873(15) 0.0280 1.0000 Uani . . . . . .
C39 C 0.2779(2) 0.7609(2) 0.43156(16) 0.0274 1.0000 Uani . . . . . .
C40 C 0.2397(2) 0.7148(2) 0.50077(17) 0.0299 1.0000 Uani . . . . . .
C41 C 0.2290(2) 0.75626(19) 0.55736(15) 0.0267 1.0000 Uani . . . . . .
P3 P 0.18663(4) 0.73447(5) 0.78852(4) 0.0200 1.0000 Uani . . . . . .
C43 C 0.20036(19) 0.6839(2) 0.88805(15) 0.0267 1.0000 Uani . . . . . .
C44 C 0.1508(2) 0.6371(2) 0.76615(17) 0.0296 1.0000 Uani . . . . . .
C45 C 0.07582(18) 0.80821(19) 0.78765(15) 0.0250 1.0000 Uani . . . . . .
P1 P 0.40486(5) 0.64775(5) 0.74906(4) 0.0264 1.0000 Uani . . . . . .
C47 C 0.3956(2) 0.6011(2) 0.67243(19) 0.0342 1.0000 Uani . . . . . .
C48 C 0.5290(2) 0.6556(2) 0.73995(17) 0.0305 1.0000 Uani . . . . . .
C49 C 0.3972(2) 0.5435(2) 0.83007(19) 0.0368 1.0000 Uani . . . . . .
F50 F 0.31257(12) 0.39153(12) 0.49735(9) 0.0321 1.0000 Uani . . . . . .
C51 C 0.37229(18) 0.45412(19) 0.47872(15) 0.0233 1.0000 Uani . . . . . .
F52 F 0.36563(13) 0.49267(13) 0.53366(9) 0.0353 1.0000 Uani . . . . . .
F53 F 0.45702(11) 0.40457(13) 0.48136(10) 0.0360 1.0000 Uani . . . . . .
C54 C 0.35661(17) 0.52634(17) 0.40459(14) 0.0189 1.0000 Uani . . . . . .
C55 C 0.42615(17) 0.58060(18) 0.37085(14) 0.0213 1.0000 Uani . . . . . .
C56 C 0.41135(17) 0.64700(18) 0.30209(14) 0.0210 1.0000 Uani . U . . . .
C57 C 0.32841(17) 0.66022(17) 0.26843(13) 0.0189 1.0000 Uani . . . . . .
C58 C 0.25614(16) 0.60857(17) 0.30263(13) 0.0169 1.0000 Uani . . . . . .
C59 C 0.27330(17) 0.54067(17) 0.37172(13) 0.0181 1.0000 Uani . . . . . .
B1 B 0.16034(18) 0.61731(19) 0.26218(15) 0.0161 1.0000 Uani . . . . . .
C61 C 0.17810(16) 0.52529(17) 0.23212(13) 0.0170 1.0000 Uani . . . . . .
C62 C 0.14716(17) 0.43973(17) 0.27348(13) 0.0188 1.0000 Uani . . . . . .
C63 C 0.17170(17) 0.35815(17) 0.25296(14) 0.0196 1.0000 Uani . . . . . .
C64 C 0.13647(18) 0.26891(18) 0.30026(15) 0.0235 1.0000 Uani . . . . . .
F65 F 0.05140(11) 0.28469(11) 0.33077(10) 0.0328 1.0000 Uani . . . . . .
F66 F 0.13323(12) 0.20913(11) 0.26195(10) 0.0320 1.0000 Uani . . . . . .
F67 F 0.19023(12) 0.22140(11) 0.35728(9) 0.0317 1.0000 Uani . . . . . .
C68 C 0.22990(18) 0.35784(18) 0.19057(15) 0.0222 1.0000 Uani . . . . . .
C69 C 0.26076(17) 0.44128(18) 0.14888(14) 0.0212 1.0000 Uani . . . . . .
C70 C 0.23553(17) 0.52343(17) 0.16875(14) 0.0196 1.0000 Uani . . . . . .
C71 C 0.3238(2) 0.4441(2) 0.08134(16) 0.0300 1.0000 Uani . . . . . .
F72 F 0.29155(13) 0.50870(16) 0.02032(9) 0.0455 1.0000 Uani . . . . . .
F73 F 0.40694(12) 0.46648(15) 0.08779(10) 0.0428 1.0000 Uani . . . . . .
F74 F 0.34079(19) 0.36247(16) 0.06710(14) 0.0671 1.0000 Uani . . . . . .
C75 C 0.06807(16) 0.61489(16) 0.31863(13) 0.0161 1.0000 Uani . . . . . .
C76 C 0.06051(17) 0.64045(17) 0.38369(13) 0.0175 1.0000 Uani . . . . . .
C77 C -0.02261(17) 0.64256(17) 0.42693(13) 0.0191 1.0000 Uani . . . . . .
C78 C -0.02611(18) 0.66997(19) 0.49647(14) 0.0234 1.0000 Uani . . . . . .
F79 F -0.10656(14) 0.65827(19) 0.53635(11) 0.0545 1.0000 Uani . . . . . .
F80 F 0.03801(14) 0.61860(15) 0.54224(10) 0.0442 1.0000 Uani . . . . . .
F81 F -0.0146(2) 0.75842(14) 0.48340(11) 0.0621 1.0000 Uani . . . . . .
C82 C -0.10103(17) 0.61976(18) 0.40679(14) 0.0207 1.0000 Uani . . . . . .
C83 C -0.09517(17) 0.59513(17) 0.34195(14) 0.0197 1.0000 Uani . . . . . .
C84 C -0.01325(17) 0.59299(17) 0.29895(13) 0.0177 1.0000 Uani . . . . . .
C85 C -0.17877(18) 0.56652(19) 0.32099(15) 0.0232 1.0000 Uani . . . . . .
F86 F -0.17742(12) 0.57751(14) 0.24823(9) 0.0366 1.0000 Uani . . . . . .
F87 F -0.25763(11) 0.61493(12) 0.33812(11) 0.0334 1.0000 Uani . . . . . .
F88 F -0.18615(12) 0.47509(11) 0.35624(10) 0.0319 1.0000 Uani . . . . . .
C89 C 0.14028(16) 0.71741(17) 0.19656(13) 0.0165 1.0000 Uani . . . . . .
C90 C 0.09859(16) 0.72718(17) 0.13119(13) 0.0179 1.0000 Uani . . . . . .
C91 C 0.07582(16) 0.81496(17) 0.07894(13) 0.0184 1.0000 Uani . . . . . .
C92 C 0.02627(18) 0.82440(19) 0.01182(14) 0.0230 1.0000 Uani . . . . . .
F93 F -0.06230(12) 0.86096(14) 0.01738(10) 0.0385 1.0000 Uani . . . . . .
F94 F 0.06200(14) 0.88362(14) -0.05007(9) 0.0408 1.0000 Uani . . . . . .
F95 F 0.02712(15) 0.74363(12) -0.00192(10) 0.0413 1.0000 Uani . . . . . .
C96 C 0.09619(17) 0.89621(17) 0.08894(14) 0.0199 1.0000 Uani . . . . . .
C97 C 0.13664(16) 0.88864(17) 0.15347(14) 0.0190 1.0000 Uani . . . . . .
C98 C 0.15624(16) 0.80173(17) 0.20649(13) 0.0183 1.0000 Uani . . . . . .
C99 C 0.16001(19) 0.97666(19) 0.16361(16) 0.0260 1.0000 Uani . . . . . .
F100 F 0.20121(13) 0.96066(12) 0.22651(10) 0.0349 1.0000 Uani . . . . . .
F101 F 0.08521(14) 1.03983(12) 0.16481(12) 0.0432 1.0000 Uani . . . . . .
F102 F 0.21663(15) 1.01981(14) 0.10820(11) 0.0470 1.0000 Uani . . . . . .
C103 C 0.4848(2) 0.7072(2) 0.26393(18) 0.0332 1.0000 Uani . U . . . .
F107 F 0.2654(6) 0.3739(7) 0.9077(4) 0.1302 0.5000 Uani . U . . . .
C108 C 0.2990(7) 0.2799(8) 0.9246(5) 0.1026 0.5000 Uani D U . . . .
C109 C 0.2541(7) 0.2232(8) 0.9102(5) 0.1052 0.5000 Uani D U . . . .
C110 C 0.2873(7) 0.1318(8) 0.9241(5) 0.1027 0.5000 Uani D U . . . .
C111 C 0.3689(7) 0.1007(8) 0.9524(5) 0.1046 0.5000 Uani D U . . . .
C112 C 0.4144(6) 0.1533(8) 0.9726(5) 0.1027 0.5000 Uani D U . . . .
C113 C 0.3808(7) 0.2454(8) 0.9560(5) 0.1044 0.5000 Uani D U . . . .
F114 F 0.0734(4) 0.4147(5) 0.8970(3) 0.0838 0.5000 Uani . . . . . .
C115 C 0.0382(3) 0.4581(3) 0.9485(2) 0.0559 1.0000 Uani . . . . . .
C116 C -0.0374(3) 0.5238(3) 0.9319(2) 0.0574 1.0000 Uani . . . . . .
C117 C -0.0763(3) 0.5675(3) 0.9835(3) 0.0589 1.0000 Uani . . . . . .
F1060 F 0.5088(5) 0.6988(6) 0.1976(3) 0.0765 0.498(6) Uani D U P 1 2 .
F1061 F 0.5586(4) 0.6584(4) 0.2408(5) 0.0750 0.502(6) Uani D U P 1 1 .
F1050 F 0.4554(4) 0.7958(3) 0.2550(5) 0.0785 0.498(6) Uani D U P 1 2 .
F1051 F 0.4615(4) 0.7753(5) 0.2049(4) 0.0726 0.502(6) Uani D U P 1 1 .
F1040 F 0.5194(6) 0.7419(6) 0.3088(3) 0.0786 0.502(6) Uani D U P 1 1 .
F1041 F 0.5593(4) 0.6852(5) 0.2977(4) 0.0725 0.498(6) Uani D U P 1 2 .
H51 H 0.5058 1.0625 0.5747 0.0298 1.0000 Uiso . . . . . .
H61 H 0.4292 1.2089 0.5171 0.0350 1.0000 Uiso . . . . . .
H71 H 0.2732 1.2237 0.4945 0.0335 1.0000 Uiso . . . . . .
H81 H 0.1961 1.0954 0.5361 0.0285 1.0000 Uiso . . . . . .
H11 H 0.5006 0.8855 0.5884 0.0239 1.0000 Uiso . . . . . .
H151 H 0.4468 0.7062 0.8761 0.0329 1.0000 Uiso . . . . . .
H161 H 0.4682 0.6258 1.0012 0.0403 1.0000 Uiso . . . . . .
H171 H 0.3918 0.6877 1.0908 0.0430 1.0000 Uiso . . . . . .
H181 H 0.2993 0.8320 1.0564 0.0442 1.0000 Uiso . . . . . .
H191 H 0.2807 0.9144 0.9316 0.0346 1.0000 Uiso . . . . . .
H211 H 0.1708 0.9374 0.8421 0.0314 1.0000 Uiso . . . . . .
H221 H 0.0804 1.0820 0.8294 0.0493 1.0000 Uiso . . . . . .
H231 H 0.1370 1.2192 0.7601 0.0860 1.0000 Uiso . . . . . .
H241 H 0.2842 1.2140 0.7035 0.0957 1.0000 Uiso . . . . . .
H251 H 0.3780 1.0715 0.7213 0.0615 1.0000 Uiso . . . . . .
H261 H 0.4987 0.9084 0.8587 0.0403 1.0000 Uiso . . . . . .
H271 H 0.6509 0.9304 0.8295 0.0452 1.0000 Uiso . . . . . .
H281 H 0.7187 0.9240 0.7147 0.0355 1.0000 Uiso . . . . . .
H291 H 0.6315 0.9025 0.6291 0.0291 1.0000 Uiso . . . . . .
H311 H 0.1346 1.0400 0.6738 0.0326 1.0000 Uiso . . . . . .
H321 H -0.0168 1.1028 0.6801 0.0425 1.0000 Uiso . . . . . .
H331 H -0.1274 1.0481 0.6310 0.0472 1.0000 Uiso . . . . . .
H341 H -0.0821 0.9347 0.5728 0.0420 1.0000 Uiso . . . . . .
H351 H 0.0719 0.8722 0.5647 0.0319 1.0000 Uiso . . . . . .
H371 H 0.3114 0.9488 0.4664 0.0292 1.0000 Uiso . . . . . .
H381 H 0.3308 0.8790 0.3726 0.0343 1.0000 Uiso . . . . . .
H391 H 0.2840 0.7343 0.3930 0.0327 1.0000 Uiso . . . . . .
H401 H 0.2210 0.6549 0.5087 0.0356 1.0000 Uiso . . . . . .
H411 H 0.2033 0.7241 0.6047 0.0323 1.0000 Uiso . . . . . .
H433 H 0.2027 0.7340 0.9084 0.0397 1.0000 Uiso . . . . . .
H432 H 0.1493 0.6500 0.9099 0.0401 1.0000 Uiso . . . . . .
H431 H 0.2569 0.6404 0.8955 0.0396 1.0000 Uiso . . . . . .
H441 H 0.1300 0.6602 0.7169 0.0435 1.0000 Uiso . . . . . .
H442 H 0.1003 0.6119 0.8018 0.0440 1.0000 Uiso . . . . . .
H443 H 0.2034 0.5875 0.7684 0.0438 1.0000 Uiso . . . . . .
H451 H 0.0516 0.8257 0.7394 0.0376 1.0000 Uiso . . . . . .
H452 H 0.0830 0.8638 0.7985 0.0378 1.0000 Uiso . . . . . .
H453 H 0.0328 0.7741 0.8240 0.0380 1.0000 Uiso . . . . . .
H473 H 0.3355 0.5801 0.6763 0.0507 1.0000 Uiso . . . . . .
H472 H 0.4023 0.6505 0.6259 0.0508 1.0000 Uiso . . . . . .
H471 H 0.4435 0.5489 0.6726 0.0514 1.0000 Uiso . . . . . .
H481 H 0.5471 0.6800 0.7771 0.0464 1.0000 Uiso . . . . . .
H482 H 0.5446 0.6965 0.6913 0.0451 1.0000 Uiso . . . . . .
H483 H 0.5627 0.5943 0.7448 0.0453 1.0000 Uiso . . . . . .
H491 H 0.4102 0.5570 0.8751 0.0548 1.0000 Uiso . . . . . .
H492 H 0.4442 0.4916 0.8196 0.0519 1.0000 Uiso . . . . . .
H493 H 0.3353 0.5245 0.8357 0.0553 1.0000 Uiso . . . . . .
H551 H 0.4810 0.5722 0.3934 0.0259 1.0000 Uiso . . . . . .
H571 H 0.3197 0.7062 0.2219 0.0228 1.0000 Uiso . . . . . .
H591 H 0.2285 0.5030 0.3962 0.0216 1.0000 Uiso . . . . . .
H621 H 0.1093 0.4363 0.3168 0.0232 1.0000 Uiso . . . . . .
H681 H 0.2469 0.3035 0.1767 0.0272 1.0000 Uiso . . . . . .
H701 H 0.2582 0.5785 0.1389 0.0237 1.0000 Uiso . . . . . .
H761 H 0.1132 0.6561 0.3992 0.0206 1.0000 Uiso . . . . . .
H821 H -0.1565 0.6198 0.4368 0.0255 1.0000 Uiso . . . . . .
H841 H -0.0118 0.5764 0.2561 0.0209 1.0000 Uiso . . . . . .
H901 H 0.0852 0.6734 0.1221 0.0210 1.0000 Uiso . . . . . .
H961 H 0.0830 0.9550 0.0531 0.0241 1.0000 Uiso . . . . . .
H981 H 0.1817 0.7990 0.2497 0.0220 1.0000 Uiso . . . . . .
H1161 H -0.0605 0.5397 0.8843 0.0691 1.0000 Uiso . . . . . .
H1171 H -0.1284 0.6153 0.9724 0.0712 1.0000 Uiso . . . . . .
H1091 H 0.1970 0.2474 0.8897 0.1270 0.5000 Uiso . . . . . .
H1101 H 0.2532 0.0909 0.9134 0.1241 0.5000 Uiso . . . . . .
H1111 H 0.3991 0.0389 0.9569 0.1260 0.5000 Uiso . . . . . .
H1121 H 0.4666 0.1268 0.9974 0.1230 0.5000 Uiso . . . . . .
H1131 H 0.4148 0.2864 0.9664 0.1262 0.5000 Uiso . . . . . .
H1151 H 0.0657 0.4287 0.9123 0.0672 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10479(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P2 . 2.2527(7) yes
Co1 . O1 . 1.8981(17) yes
Co1 . P4 . 2.2883(7) yes
Co1 . P3 . 2.2190(7) yes
Co1 . P1 . 2.3206(8) yes
P2 . C3 . 1.829(3) yes
P2 . C30 . 1.828(3) yes
P2 . C36 . 1.830(3) yes
C3 . C4 . 1.396(4) yes
C3 . C8 . 1.405(4) yes
C4 . C5 . 1.399(4) yes
C4 . C1 . 1.527(3) yes
C5 . C6 . 1.385(4) yes
C5 . H51 . 0.925 no
C6 . C7 . 1.383(4) yes
C6 . H61 . 0.934 no
C7 . C8 . 1.389(4) yes
C7 . H71 . 0.928 no
C8 . H81 . 0.931 no
C1 . O1 . 1.391(3) yes
C1 . C11 . 1.529(4) yes
C1 . H11 . 0.974 no
C11 . C12 . 1.404(4) yes
C11 . C29 . 1.400(3) yes
C12 . P4 . 1.835(3) yes
C12 . C26 . 1.397(4) yes
P4 . C14 . 1.840(3) yes
P4 . C20 . 1.824(3) yes
C14 . C15 . 1.397(4) yes
C14 . C19 . 1.393(4) yes
C15 . C16 . 1.387(4) yes
C15 . H151 . 0.927 no
C16 . C17 . 1.383(4) yes
C16 . H161 . 0.935 no
C17 . C18 . 1.378(5) yes
C17 . H171 . 0.934 no
C18 . C19 . 1.397(4) yes
C18 . H181 . 0.932 no
C19 . H191 . 0.938 no
C20 . C21 . 1.398(4) yes
C20 . C25 . 1.386(4) yes
C21 . C22 . 1.383(4) yes
C21 . H211 . 0.951 no
C22 . C23 . 1.377(5) yes
C22 . H221 . 0.937 no
C23 . C24 . 1.376(6) yes
C23 . H231 . 0.932 no
C24 . C25 . 1.392(5) yes
C24 . H241 . 0.938 no
C25 . H251 . 0.923 no
C26 . C27 . 1.386(4) yes
C26 . H261 . 0.920 no
C27 . C28 . 1.383(4) yes
C27 . H271 . 0.937 no
C28 . C29 . 1.383(4) yes
C28 . H281 . 0.934 no
C29 . H291 . 0.938 no
C30 . C31 . 1.397(4) yes
C30 . C35 . 1.395(4) yes
C31 . C32 . 1.389(4) yes
C31 . H311 . 0.920 no
C32 . C33 . 1.382(5) yes
C32 . H321 . 0.938 no
C33 . C34 . 1.377(5) yes
C33 . H331 . 0.929 no
C34 . C35 . 1.399(4) yes
C34 . H341 . 0.926 no
C35 . H351 . 0.924 no
C36 . C37 . 1.391(4) yes
C36 . C41 . 1.396(4) yes
C37 . C38 . 1.391(4) yes
C37 . H371 . 0.925 no
C38 . C39 . 1.385(4) yes
C38 . H381 . 0.925 no
C39 . C40 . 1.385(4) yes
C39 . H391 . 0.933 no
C40 . C41 . 1.393(4) yes
C40 . H401 . 0.952 no
C41 . H411 . 0.949 no
P3 . C43 . 1.822(3) yes
P3 . C44 . 1.826(3) yes
P3 . C45 . 1.816(3) yes
C43 . H433 . 0.962 no
C43 . H432 . 0.961 no
C43 . H431 . 0.965 no
C44 . H441 . 0.954 no
C44 . H442 . 0.988 no
C44 . H443 . 0.980 no
C45 . H451 . 0.962 no
C45 . H452 . 0.952 no
C45 . H453 . 0.965 no
P1 . C47 . 1.838(3) yes
P1 . C48 . 1.836(3) yes
P1 . C49 . 1.829(3) yes
C47 . H473 . 0.974 no
C47 . H472 . 0.968 no
C47 . H471 . 0.968 no
C48 . H481 . 0.972 no
C48 . H482 . 0.963 no
C48 . H483 . 0.958 no
C49 . H491 . 0.987 no
C49 . H492 . 1.012 no
C49 . H493 . 0.984 no
F50 . C51 . 1.336(3) yes
C51 . F52 . 1.339(3) yes
C51 . F53 . 1.342(3) yes
C51 . C54 . 1.496(3) yes
C54 . C55 . 1.389(4) yes
C54 . C59 . 1.389(3) yes
C55 . C56 . 1.385(4) yes
C55 . H551 . 0.926 no
C56 . C57 . 1.394(3) yes
C56 . C103 . 1.502(4) yes
C57 . C58 . 1.401(3) yes
C57 . H571 . 0.941 no
C58 . C59 . 1.404(3) yes
C58 . B1 . 1.643(3) yes
C59 . H591 . 0.930 no
B1 . C61 . 1.641(4) yes
B1 . C75 . 1.636(3) yes
B1 . C89 . 1.632(3) yes
C61 . C62 . 1.403(3) yes
C61 . C70 . 1.402(3) yes
C62 . C63 . 1.393(3) yes
C62 . H621 . 0.937 no
C63 . C64 . 1.502(4) yes
C63 . C68 . 1.388(4) yes
C64 . F65 . 1.340(3) yes
C64 . F66 . 1.340(3) yes
C64 . F67 . 1.348(3) yes
C68 . C69 . 1.379(4) yes
C68 . H681 . 0.930 no
C69 . C70 . 1.395(4) yes
C69 . C71 . 1.496(4) yes
C70 . H701 . 0.937 no
C71 . F72 . 1.330(3) yes
C71 . F73 . 1.348(4) yes
C71 . F74 . 1.328(3) yes
C75 . C76 . 1.399(3) yes
C75 . C84 . 1.409(3) yes
C76 . C77 . 1.401(3) yes
C76 . H761 . 0.947 no
C77 . C78 . 1.502(3) yes
C77 . C82 . 1.380(4) yes
C78 . F79 . 1.341(3) yes
C78 . F80 . 1.325(3) yes
C78 . F81 . 1.317(3) yes
C82 . C83 . 1.389(4) yes
C82 . H821 . 0.944 no
C83 . C84 . 1.384(3) yes
C83 . C85 . 1.499(3) yes
C84 . H841 . 0.923 no
C85 . F86 . 1.339(3) yes
C85 . F87 . 1.335(3) yes
C85 . F88 . 1.348(3) yes
C89 . C90 . 1.400(3) yes
C89 . C98 . 1.408(3) yes
C90 . C91 . 1.395(3) yes
C90 . H901 . 0.939 no
C91 . C92 . 1.493(3) yes
C91 . C96 . 1.386(4) yes
C92 . F93 . 1.336(3) yes
C92 . F94 . 1.347(3) yes
C92 . F95 . 1.327(3) yes
C96 . C97 . 1.385(4) yes
C96 . H961 . 0.937 no
C97 . C98 . 1.386(3) yes
C97 . C99 . 1.503(4) yes
C98 . H981 . 0.926 no
C99 . F100 . 1.334(3) yes
C99 . F101 . 1.337(3) yes
C99 . F102 . 1.335(3) yes
C103 . F1061 . 1.326(6) yes
C103 . F1051 . 1.291(5) yes
C103 . F1040 . 1.316(6) yes
C103 . F1060 . 1.314(6) yes
C103 . F1050 . 1.302(6) yes
C103 . F1041 . 1.272(5) yes
F107 . C108 . 1.373(13) yes
C108 . C109 . 1.273(8) yes
C108 . C113 . 1.350(9) yes
C109 . C110 . 1.340(9) yes
C109 . H1091 . 0.933 no
C110 . C111 . 1.320(9) yes
C110 . H1101 . 0.937 no
C111 . C112 . 1.286(8) yes
C111 . H1111 . 0.949 no
C112 . C113 . 1.346(9) yes
C112 . H1121 . 0.910 no
C113 . H1131 . 0.938 no
F114 . C115 . 1.361(7) yes
C115 . C117 2_567 1.378(6) yes
C115 . C116 . 1.355(6) yes
C115 . H1151 . 0.956 no
C116 . C117 . 1.381(7) yes
C116 . H1161 . 0.945 no
C117 . H1171 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Co1 . O1 . 74.16(6) yes
P2 . Co1 . P4 . 106.56(3) yes
O1 . Co1 . P4 . 95.89(6) yes
P2 . Co1 . P3 . 101.72(3) yes
O1 . Co1 . P3 . 163.91(6) yes
P4 . Co1 . P3 . 100.17(3) yes
P2 . Co1 . P1 . 139.22(3) yes
O1 . Co1 . P1 . 79.00(6) yes
P4 . Co1 . P1 . 106.23(3) yes
P3 . Co1 . P1 . 95.64(3) yes
Co1 . P2 . C3 . 111.15(9) yes
Co1 . P2 . C30 . 125.12(8) yes
C3 . P2 . C30 . 103.43(12) yes
Co1 . P2 . C36 . 107.87(8) yes
C3 . P2 . C36 . 103.91(12) yes
C30 . P2 . C36 . 103.31(12) yes
P2 . C3 . C4 . 120.07(19) yes
P2 . C3 . C8 . 120.7(2) yes
C4 . C3 . C8 . 119.2(2) yes
C3 . C4 . C5 . 118.9(2) yes
C3 . C4 . C1 . 122.2(2) yes
C5 . C4 . C1 . 118.8(2) yes
C4 . C5 . C6 . 121.7(2) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 119.3(2) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 121.3 no
C6 . C7 . C8 . 120.1(2) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 119.4 no
C3 . C8 . C7 . 120.8(2) yes
C3 . C8 . H81 . 120.8 no
C7 . C8 . H81 . 118.5 no
C4 . C1 . O1 . 113.9(2) yes
C4 . C1 . C11 . 109.8(2) yes
O1 . C1 . C11 . 115.5(2) yes
C4 . C1 . H11 . 104.8 no
O1 . C1 . H11 . 105.8 no
C11 . C1 . H11 . 105.9 no
C1 . O1 . Co1 . 126.58(15) yes
C1 . C11 . C12 . 123.8(2) yes
C1 . C11 . C29 . 117.4(2) yes
C12 . C11 . C29 . 118.7(2) yes
C11 . C12 . P4 . 121.6(2) yes
C11 . C12 . C26 . 119.1(2) yes
P4 . C12 . C26 . 119.2(2) yes
C12 . P4 . Co1 . 108.66(9) yes
C12 . P4 . C14 . 100.03(12) yes
Co1 . P4 . C14 . 119.54(9) yes
C12 . P4 . C20 . 104.89(12) yes
Co1 . P4 . C20 . 117.87(10) yes
C14 . P4 . C20 . 103.57(13) yes
P4 . C14 . C15 . 116.68(19) yes
P4 . C14 . C19 . 125.3(2) yes
C15 . C14 . C19 . 118.0(3) yes
C14 . C15 . C16 . 121.4(3) yes
C14 . C15 . H151 . 118.7 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 119.8(3) yes
C15 . C16 . H161 . 120.9 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 119.9(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 120.3(3) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C14 . 120.6(3) yes
C18 . C19 . H191 . 119.7 no
C14 . C19 . H191 . 119.7 no
P4 . C20 . C21 . 118.8(2) yes
P4 . C20 . C25 . 122.4(2) yes
C21 . C20 . C25 . 118.6(3) yes
C20 . C21 . C22 . 121.0(3) yes
C20 . C21 . H211 . 119.4 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . C23 . 119.5(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 120.3(3) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 120.3 no
C23 . C24 . C25 . 120.4(3) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C20 . 120.0(3) yes
C24 . C25 . H251 . 119.2 no
C20 . C25 . H251 . 120.8 no
C12 . C26 . C27 . 121.3(3) yes
C12 . C26 . H261 . 119.5 no
C27 . C26 . H261 . 119.2 no
C26 . C27 . C28 . 119.8(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 120.6 no
C27 . C28 . C29 . 119.7(3) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.3 no
C11 . C29 . C28 . 121.5(3) yes
C11 . C29 . H291 . 119.6 no
C28 . C29 . H291 . 118.9 no
P2 . C30 . C31 . 118.4(2) yes
P2 . C30 . C35 . 122.1(2) yes
C31 . C30 . C35 . 119.2(2) yes
C30 . C31 . C32 . 120.2(3) yes
C30 . C31 . H311 . 120.6 no
C32 . C31 . H311 . 119.3 no
C31 . C32 . C33 . 120.4(3) yes
C31 . C32 . H321 . 118.0 no
C33 . C32 . H321 . 121.6 no
C32 . C33 . C34 . 119.9(3) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 120.5(3) yes
C33 . C34 . H341 . 119.7 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C30 . 119.8(3) yes
C34 . C35 . H351 . 119.7 no
C30 . C35 . H351 . 120.5 no
P2 . C36 . C37 . 121.6(2) yes
P2 . C36 . C41 . 119.6(2) yes
C37 . C36 . C41 . 118.8(2) yes
C36 . C37 . C38 . 120.6(2) yes
C36 . C37 . H371 . 119.0 no
C38 . C37 . H371 . 120.4 no
C37 . C38 . C39 . 120.2(3) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 119.8(3) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.7 no
C39 . C40 . C41 . 120.1(3) yes
C39 . C40 . H401 . 118.9 no
C41 . C40 . H401 . 121.0 no
C36 . C41 . C40 . 120.5(3) yes
C36 . C41 . H411 . 119.9 no
C40 . C41 . H411 . 119.6 no
Co1 . P3 . C43 . 116.35(9) yes
Co1 . P3 . C44 . 114.01(10) yes
C43 . P3 . C44 . 101.67(14) yes
Co1 . P3 . C45 . 121.32(9) yes
C43 . P3 . C45 . 100.85(13) yes
C44 . P3 . C45 . 99.56(13) yes
P3 . C43 . H433 . 108.7 no
P3 . C43 . H432 . 108.3 no
H433 . C43 . H432 . 111.8 no
P3 . C43 . H431 . 108.3 no
H433 . C43 . H431 . 110.7 no
H432 . C43 . H431 . 108.9 no
P3 . C44 . H441 . 108.4 no
P3 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 110.1 no
P3 . C44 . H443 . 109.7 no
H441 . C44 . H443 . 109.1 no
H442 . C44 . H443 . 110.1 no
P3 . C45 . H451 . 109.6 no
P3 . C45 . H452 . 110.0 no
H451 . C45 . H452 . 108.9 no
P3 . C45 . H453 . 109.9 no
H451 . C45 . H453 . 108.8 no
H452 . C45 . H453 . 109.7 no
Co1 . P1 . C47 . 104.35(10) yes
Co1 . P1 . C48 . 115.63(10) yes
C47 . P1 . C48 . 100.11(14) yes
Co1 . P1 . C49 . 128.86(11) yes
C47 . P1 . C49 . 101.79(15) yes
C48 . P1 . C49 . 101.78(14) yes
P1 . C47 . H473 . 110.1 no
P1 . C47 . H472 . 108.7 no
H473 . C47 . H472 . 109.2 no
P1 . C47 . H471 . 111.4 no
H473 . C47 . H471 . 109.1 no
H472 . C47 . H471 . 108.3 no
P1 . C48 . H481 . 111.7 no
P1 . C48 . H482 . 109.4 no
H481 . C48 . H482 . 108.9 no
P1 . C48 . H483 . 109.0 no
H481 . C48 . H483 . 109.8 no
H482 . C48 . H483 . 108.0 no
P1 . C49 . H491 . 109.9 no
P1 . C49 . H492 . 106.3 no
H491 . C49 . H492 . 111.7 no
P1 . C49 . H493 . 110.0 no
H491 . C49 . H493 . 110.1 no
H492 . C49 . H493 . 108.8 no
F50 . C51 . F52 . 106.8(2) yes
F50 . C51 . F53 . 106.5(2) yes
F52 . C51 . F53 . 105.4(2) yes
F50 . C51 . C54 . 113.0(2) yes
F52 . C51 . C54 . 112.4(2) yes
F53 . C51 . C54 . 112.2(2) yes
C51 . C54 . C55 . 118.3(2) yes
C51 . C54 . C59 . 120.6(2) yes
C55 . C54 . C59 . 121.0(2) yes
C54 . C55 . C56 . 118.0(2) yes
C54 . C55 . H551 . 121.0 no
C56 . C55 . H551 . 120.9 no
C55 . C56 . C57 . 120.9(2) yes
C55 . C56 . C103 . 119.6(2) yes
C57 . C56 . C103 . 119.4(2) yes
C56 . C57 . C58 . 122.0(2) yes
C56 . C57 . H571 . 119.4 no
C58 . C57 . H571 . 118.6 no
C57 . C58 . C59 . 116.0(2) yes
C57 . C58 . B1 . 123.2(2) yes
C59 . C58 . B1 . 120.5(2) yes
C58 . C59 . C54 . 121.9(2) yes
C58 . C59 . H591 . 119.7 no
C54 . C59 . H591 . 118.3 no
C58 . B1 . C61 . 102.82(18) yes
C58 . B1 . C75 . 113.30(19) yes
C61 . B1 . C75 . 111.15(19) yes
C58 . B1 . C89 . 112.06(19) yes
C61 . B1 . C89 . 113.73(19) yes
C75 . B1 . C89 . 104.09(18) yes
B1 . C61 . C62 . 122.0(2) yes
B1 . C61 . C70 . 121.8(2) yes
C62 . C61 . C70 . 115.7(2) yes
C61 . C62 . C63 . 122.3(2) yes
C61 . C62 . H621 . 119.6 no
C63 . C62 . H621 . 118.1 no
C62 . C63 . C64 . 119.3(2) yes
C62 . C63 . C68 . 120.9(2) yes
C64 . C63 . C68 . 119.8(2) yes
C63 . C64 . F65 . 112.5(2) yes
C63 . C64 . F66 . 112.4(2) yes
F65 . C64 . F66 . 107.0(2) yes
C63 . C64 . F67 . 112.2(2) yes
F65 . C64 . F67 . 106.0(2) yes
F66 . C64 . F67 . 106.2(2) yes
C63 . C68 . C69 . 117.8(2) yes
C63 . C68 . H681 . 121.4 no
C69 . C68 . H681 . 120.8 no
C68 . C69 . C70 . 121.5(2) yes
C68 . C69 . C71 . 119.6(2) yes
C70 . C69 . C71 . 118.9(2) yes
C61 . C70 . C69 . 121.8(2) yes
C61 . C70 . H701 . 119.5 no
C69 . C70 . H701 . 118.6 no
C69 . C71 . F72 . 112.9(2) yes
C69 . C71 . F73 . 112.1(2) yes
F72 . C71 . F73 . 105.1(2) yes
C69 . C71 . F74 . 113.2(2) yes
F72 . C71 . F74 . 107.1(3) yes
F73 . C71 . F74 . 105.9(2) yes
B1 . C75 . C76 . 124.8(2) yes
B1 . C75 . C84 . 119.1(2) yes
C76 . C75 . C84 . 115.9(2) yes
C75 . C76 . C77 . 121.8(2) yes
C75 . C76 . H761 . 119.2 no
C77 . C76 . H761 . 119.0 no
C76 . C77 . C78 . 119.2(2) yes
C76 . C77 . C82 . 121.2(2) yes
C78 . C77 . C82 . 119.6(2) yes
C77 . C78 . F79 . 112.4(2) yes
C77 . C78 . F80 . 112.7(2) yes
F79 . C78 . F80 . 105.2(2) yes
C77 . C78 . F81 . 113.1(2) yes
F79 . C78 . F81 . 106.7(2) yes
F80 . C78 . F81 . 106.2(2) yes
C77 . C82 . C83 . 117.9(2) yes
C77 . C82 . H821 . 120.8 no
C83 . C82 . H821 . 121.3 no
C82 . C83 . C84 . 121.2(2) yes
C82 . C83 . C85 . 118.5(2) yes
C84 . C83 . C85 . 120.3(2) yes
C75 . C84 . C83 . 122.1(2) yes
C75 . C84 . H841 . 119.0 no
C83 . C84 . H841 . 118.9 no
C83 . C85 . F86 . 112.6(2) yes
C83 . C85 . F87 . 113.0(2) yes
F86 . C85 . F87 . 106.8(2) yes
C83 . C85 . F88 . 111.8(2) yes
F86 . C85 . F88 . 106.2(2) yes
F87 . C85 . F88 . 105.9(2) yes
B1 . C89 . C90 . 123.4(2) yes
B1 . C89 . C98 . 120.6(2) yes
C90 . C89 . C98 . 115.7(2) yes
C89 . C90 . C91 . 121.9(2) yes
C89 . C90 . H901 . 119.4 no
C91 . C90 . H901 . 118.7 no
C90 . C91 . C92 . 121.0(2) yes
C90 . C91 . C96 . 120.9(2) yes
C92 . C91 . C96 . 118.1(2) yes
C91 . C92 . F93 . 111.9(2) yes
C91 . C92 . F94 . 112.0(2) yes
F93 . C92 . F94 . 105.0(2) yes
C91 . C92 . F95 . 113.9(2) yes
F93 . C92 . F95 . 106.7(2) yes
F94 . C92 . F95 . 106.8(2) yes
C91 . C96 . C97 . 118.4(2) yes
C91 . C96 . H961 . 121.1 no
C97 . C96 . H961 . 120.5 no
C96 . C97 . C98 . 120.6(2) yes
C96 . C97 . C99 . 118.3(2) yes
C98 . C97 . C99 . 121.2(2) yes
C89 . C98 . C97 . 122.5(2) yes
C89 . C98 . H981 . 118.8 no
C97 . C98 . H981 . 118.7 no
C97 . C99 . F100 . 113.1(2) yes
C97 . C99 . F101 . 112.2(2) yes
F100 . C99 . F101 . 106.5(2) yes
C97 . C99 . F102 . 111.7(2) yes
F100 . C99 . F102 . 106.8(2) yes
F101 . C99 . F102 . 106.1(2) yes
C56 . C103 . F1061 . 112.4(3) yes
C56 . C103 . F1051 . 115.9(3) yes
F1061 . C103 . F1051 . 103.7(5) yes
C56 . C103 . F1040 . 112.7(3) yes
F1061 . C103 . F1040 . 102.6(5) yes
F1051 . C103 . F1040 . 108.3(5) yes
C56 . C103 . F1060 . 110.8(3) yes
C56 . C103 . F1050 . 111.1(3) yes
F1060 . C103 . F1050 . 107.1(5) yes
C56 . C103 . F1041 . 113.9(3) yes
F1060 . C103 . F1041 . 105.2(5) yes
F1050 . C103 . F1041 . 108.3(5) yes
F107 . C108 . C109 . 120.7(10) yes
F107 . C108 . C113 . 121.0(10) yes
C109 . C108 . C113 . 118.4(11) yes
C108 . C109 . C110 . 121.5(10) yes
C108 . C109 . H1091 . 117.7 no
C110 . C109 . H1091 . 120.8 no
C109 . C110 . C111 . 118.8(10) yes
C109 . C110 . H1101 . 120.4 no
C111 . C110 . H1101 . 120.9 no
C110 . C111 . C112 . 122.4(11) yes
C110 . C111 . H1111 . 121.9 no
C112 . C111 . H1111 . 115.7 no
C111 . C112 . C113 . 117.2(10) yes
C111 . C112 . H1121 . 119.0 no
C113 . C112 . H1121 . 123.8 no
C108 . C113 . C112 . 121.4(10) yes
C108 . C113 . H1131 . 119.3 no
C112 . C113 . H1131 . 119.3 no
F114 . C115 . C117 2_567 120.6(5) yes
F114 . C115 . C116 . 117.8(5) yes
C117 2_567 C115 . C116 . 121.6(4) yes
F114 . C115 . H1151 . 2.8 no
C117 2_567 C115 . H1151 . 119.2 no
C116 . C115 . H1151 . 119.2 no
C115 . C116 . C117 . 119.4(4) yes
C115 . C116 . H1161 . 118.6 no
C117 . C116 . H1161 . 122.0 no
C116 . C117 . C115 2_567 119.0(4) yes
C116 . C117 . H1171 . 120.8 no
C115 2_567 C117 . H1171 . 120.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H191 . C21 . 128.03(18) 0.938 2.533 3.197(5) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 04/12/17 at 11:03:45
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 04/12/17 at 11:03:45
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME PART(1001) AND PART (1002) 
DIST 0, 0.01 = MEAN C(108) TO C(109), C(109) TO C(110), C(110) TO C(111), 
CONT C(111) TO C(112), C(112) TO C(113), C(113) TO C(108) 
DIST 0, 0.01 = MEAN C(108) TO C(111), C(109) TO C(112), C(110) TO C(113) 
PLANAR 0.010000  F(107) C(108) C(109) C(110) C(111) C(112) C(113) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.000200 = C(103) TO F(1061) 
VIBR .0, 0.000200 = C(103) TO F(1051) 
VIBR .0, 0.000200 = C(103) TO F(1040) 
VIBR .0, 0.000500 = F(1061) TO C(56) 
VIBR .0, 0.000500 = F(1051) TO C(56) 
VIBR .0, 0.000500 = F(1051) TO F(1061) 
VIBR .0, 0.000500 = F(1040) TO C(56) 
VIBR .0, 0.000500 = F(1040) TO F(1061) 
VIBR .0, 0.000500 = F(1040) TO F(1051) 
VIBR .0, 0.000200 = C(103) TO F(1060) 
VIBR .0, 0.000200 = C(103) TO F(1050) 
VIBR .0, 0.000200 = C(103) TO F(1041) 
VIBR .0, 0.000500 = F(1060) TO C(56) 
VIBR .0, 0.000500 = F(1050) TO C(56) 
VIBR .0, 0.000500 = F(1050) TO F(1060) 
VIBR .0, 0.000500 = F(1041) TO C(56) 
VIBR .0, 0.000500 = F(1041) TO F(1060) 
VIBR .0, 0.000500 = F(1041) TO F(1050) 
VIBR .0, 0.000200 = F(107) TO C(108) 
VIBR .0, 0.000200 = C(108) TO C(109) 
VIBR .0, 0.000200 = C(108) TO C(113) 
VIBR .0, 0.000500 = C(109) TO F(107) 
VIBR .0, 0.000500 = C(113) TO F(107) 
VIBR .0, 0.000500 = C(113) TO C(109) 
VIBR .0, 0.000200 = C(109) TO C(110) 
VIBR .0, 0.000500 = C(110) TO C(108) 
VIBR .0, 0.000200 = C(110) TO C(111) 
VIBR .0, 0.000500 = C(111) TO C(109) 
VIBR .0, 0.000200 = C(111) TO C(112) 
VIBR .0, 0.000500 = C(112) TO C(110) 
VIBR .0, 0.000200 = C(112) TO C(113) 
VIBR .0, 0.000500 = C(113) TO C(111) 
VIBR .0, 0.000500 = C(112) TO C(108) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.008000 = C(103) TO F(1061) 
U(IJ) .0, 0.008000 = C(103) TO F(1051) 
U(IJ) .0, 0.008000 = C(103) TO F(1040) 
U(IJ) .0, 0.008000 = C(103) TO F(1060) 
U(IJ) .0, 0.008000 = C(103) TO F(1050) 
U(IJ) .0, 0.008000 = C(103) TO F(1041) 
U(IJ) .0, 0.008000 = F(107) TO C(108) 
U(IJ) .0, 0.004000 = C(108) TO C(109) 
U(IJ) .0, 0.004000 = C(108) TO C(113) 
U(IJ) .0, 0.004000 = C(109) TO C(110) 
U(IJ) .0, 0.004000 = C(110) TO C(111) 
U(IJ) .0, 0.004000 = C(111) TO C(112) 
U(IJ) .0, 0.004000 = C(112) TO C(113) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
# start Validation Reply Form
_vrf_PLAT331_1                   
;
PROBLEM: Small Average Phenyl C-C Dist C108     -C113           1.32 Ang.  
RESPONSE: C113 is in a heavily restrained solvent molecule at half occupancy.
Bond distances in this solvent molecule are restrained to the average C-C 
bond distance for all the C-C bonds in the molecule to best reflect a true 
value.
;
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.91 eA-3  
RESPONSE: Largest Q peak in Fourier Map is near a heavy atom (P1).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_global_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1848391'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-10
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title Compound_9
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   16.2021(5)
_cell_length_b                   25.6580(9)
_cell_length_c                   18.5436(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.185(2)
_cell_angle_gamma                90
_cell_volume                     7708.8(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C83 H64 B1 Co1 F24 P4 
# Dc =      1.47 Fooo =   3480.00 Mu =     34.46 M =   1711.01
# Found Formula = C83 H64 B1 Co1 F24 P4 
# Dc =      1.47 FOOO =   3480.00 Mu =     34.46 M =   1711.01

_chemical_formula_sum            'C83 H64 B1 Co1 F24 P4'
_chemical_formula_moiety         'C83 H64 B1 Co1 F24 P4'
_chemical_compound_source        .
_chemical_formula_weight         1711.01


_cell_measurement_reflns_used    13575
_cell_measurement_theta_min      2.940
_cell_measurement_theta_max      66.626
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.072
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    3.446

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            49347
_reflns_number_total             13575
_diffrn_reflns_av_R_equivalents  0.199
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13575 
# Theoretical number of reflections is about 27258 


_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         66.626
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        66.626
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.13
_oxford_diffrn_Wilson_scale      521.98

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.06
_refine_diff_density_max         3.07


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         13502
_refine_ls_number_restraints     699
_refine_ls_number_parameters     1130
_oxford_refine_ls_R_factor_ref   0.2018
_refine_ls_wR_factor_ref         0.3482
_refine_ls_goodness_of_fit_ref   0.9381
_refine_ls_shift/su_max          0.0020991
_refine_ls_shift/su_mean         0.0000438


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13507
_refine_ls_R_factor_all          0.2019
_refine_ls_wR_factor_all         0.3487

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5739
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_gt          0.2676

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² +72.69P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.73786(10) -0.07971(8) 0.69846(9) 0.0427 1.0000 Uani . U . . . .
P1 P 0.82114(16) -0.10545(12) 0.60923(13) 0.0395 1.0000 Uani . . . . . .
C7 C 0.8419(6) -0.0450(4) 0.5598(5) 0.0344 1.0000 Uani . . . . . .
C4 C 0.8019(6) -0.0021(5) 0.5873(5) 0.0417 1.0000 Uani . . . . . .
C1 C 0.7432(6) -0.0078(5) 0.6488(5) 0.0418 1.0000 Uani . U . . . .
C2 C 0.7779(6) -0.0151(5) 0.7235(5) 0.0435 1.0000 Uani . U . . . .
C3 C 0.7154(6) -0.0247(5) 0.7742(5) 0.0388 1.0000 Uani . U . . . .
P4 P 0.63876(16) 0.02354(12) 0.77683(14) 0.0406 1.0000 Uani . . . . . .
C9 C 0.6848(6) 0.0835(4) 0.8045(5) 0.0335 1.0000 Uani . . . . . .
C10 C 0.6968(6) 0.0937(5) 0.8775(5) 0.0440 1.0000 Uani . . . . . .
C11 C 0.7420(7) 0.1370(5) 0.9000(6) 0.0514 1.0000 Uani . . . . . .
C12 C 0.7735(6) 0.1704(5) 0.8489(6) 0.0437 1.0000 Uani . . . . . .
C13 C 0.7625(6) 0.1600(4) 0.7762(5) 0.0401 1.0000 Uani . . . . . .
C14 C 0.7175(6) 0.1181(5) 0.7537(5) 0.0405 1.0000 Uani . . . . . .
C15 C 0.5557(6) 0.0110(5) 0.8377(5) 0.0421 1.0000 Uani . . . . . .
C16 C 0.4970(7) 0.0493(5) 0.8524(6) 0.0484 1.0000 Uani . . . . . .
C17 C 0.4321(7) 0.0407(6) 0.8967(6) 0.0546 1.0000 Uani . . . . . .
C18 C 0.4243(7) -0.0078(6) 0.9292(7) 0.0600 1.0000 Uani . . . . . .
C19 C 0.4802(8) -0.0469(6) 0.9154(7) 0.0644 1.0000 Uani . . . . . .
C20 C 0.5458(7) -0.0372(5) 0.8701(7) 0.0577 1.0000 Uani . . . . . .
C21 C 0.6045(6) 0.0297(5) 0.6871(5) 0.0415 1.0000 Uani . . . . . .
C22 C 0.6603(6) 0.0134(4) 0.6332(5) 0.0375 1.0000 Uani . . . . . .
C23 C 0.6331(7) 0.0199(5) 0.5615(5) 0.0469 1.0000 Uani . . . . . .
C24 C 0.5584(7) 0.0423(5) 0.5446(6) 0.0506 1.0000 Uani . . . . . .
C25 C 0.5040(7) 0.0567(5) 0.5974(7) 0.0556 1.0000 Uani . . . . . .
C26 C 0.5274(6) 0.0501(5) 0.6694(6) 0.0482 1.0000 Uani . . . . . .
C27 C 0.8655(6) 0.0064(4) 0.7490(5) 0.0364 1.0000 Uani . . . . . .
C28 C 0.8741(6) 0.0228(5) 0.8193(5) 0.0500 1.0000 Uani . . . . . .
C29 C 0.9494(7) 0.0392(5) 0.8458(6) 0.0540 1.0000 Uani . . . . . .
C30 C 1.0158(7) 0.0447(5) 0.8017(6) 0.0525 1.0000 Uani . . . . . .
C31 C 1.0069(7) 0.0315(5) 0.7293(7) 0.0581 1.0000 Uani . . . . . .
C32 C 0.9329(7) 0.0158(6) 0.7030(6) 0.0602 1.0000 Uani . . . . . .
C33 C 0.8169(7) 0.0469(5) 0.5553(6) 0.0497 1.0000 Uani . . . . . .
C34 C 0.8674(8) 0.0517(5) 0.4962(6) 0.0539 1.0000 Uani . . . . . .
C35 C 0.9061(7) 0.0079(5) 0.4685(6) 0.0485 1.0000 Uani . . . . . .
C36 C 0.8942(6) -0.0412(5) 0.5006(5) 0.0455 1.0000 Uani . . . . . .
C37 C 0.7841(6) -0.1482(4) 0.5371(5) 0.0374 1.0000 Uani . . . . . .
C38 C 0.7839(7) -0.2027(5) 0.5463(6) 0.0466 1.0000 Uani . . . . . .
C39 C 0.7511(8) -0.2336(5) 0.4924(6) 0.0577 1.0000 Uani . . . . . .
C40 C 0.7158(8) -0.2137(5) 0.4310(6) 0.0562 1.0000 Uani . . . . . .
C41 C 0.7157(7) -0.1603(5) 0.4228(6) 0.0525 1.0000 Uani . . . . . .
C42 C 0.7492(7) -0.1289(5) 0.4745(5) 0.0452 1.0000 Uani . . . . . .
C43 C 0.9262(6) -0.1294(5) 0.6248(6) 0.0473 1.0000 Uani . . . . . .
C44 C 0.9672(7) -0.1121(6) 0.6861(6) 0.0574 1.0000 Uani . . . . . .
C45 C 1.0493(7) -0.1249(6) 0.6990(7) 0.0622 1.0000 Uani . . . . . .
C46 C 1.0923(7) -0.1572(6) 0.6503(7) 0.0610 1.0000 Uani . . . . . .
C47 C 1.0507(7) -0.1739(5) 0.5891(7) 0.0597 1.0000 Uani . . . . . .
C48 C 0.9685(7) -0.1607(5) 0.5764(7) 0.0559 1.0000 Uani . . . . . .
P3 P 0.61783(17) -0.11942(13) 0.66513(15) 0.0460 1.0000 Uani . . . . . .
C50 C 0.5259(7) -0.1036(6) 0.7158(8) 0.0742 1.0000 Uani . . . . . .
C51 C 0.6106(8) -0.1893(5) 0.6662(7) 0.0589 1.0000 Uani . . . . . .
C52 C 0.5766(8) -0.1085(7) 0.5774(7) 0.0817 1.0000 Uani . . . . . .
P2 P 0.77583(17) -0.13609(14) 0.78368(15) 0.0483 1.0000 Uani . . . . . .
C54 C 0.8554(7) -0.1188(6) 0.8479(6) 0.0592 1.0000 Uani . . . . . .
C55 C 0.6979(8) -0.1549(5) 0.8481(6) 0.0549 1.0000 Uani . . . . . .
C56 C 0.8103(7) -0.2003(5) 0.7570(6) 0.0529 1.0000 Uani . . . . . .
C58 C 1.0067(4) 0.3164(3) 0.4791(4) 0.0440 1.0000 Uani D U . . . .
C61 C 0.9599(6) 0.3139(5) 0.4114(5) 0.0423 1.0000 Uani . U . . . .
C62 C 0.8746(5) 0.3203(4) 0.4099(5) 0.0306 1.0000 Uani . U . . . .
C63 C 0.8281(5) 0.3167(4) 0.3461(4) 0.0282 1.0000 Uani . U . . . .
C64 C 0.8738(5) 0.3086(4) 0.2833(4) 0.0311 1.0000 Uani . U . . . .
C65 C 0.9593(5) 0.3026(4) 0.2835(5) 0.0320 1.0000 Uani . U . . . .
C66 C 1.0033(5) 0.3055(4) 0.3469(5) 0.0311 1.0000 Uani . U . . . .
C67 C 1.0025(6) 0.2919(5) 0.2137(5) 0.0425 1.0000 Uani . U . . . .
F68 F 0.9965(4) 0.2420(3) 0.1955(3) 0.0650 1.0000 Uani . U . . . .
F69 F 0.9681(4) 0.3168(3) 0.1583(3) 0.0724 1.0000 Uani . U . . . .
F70 F 1.0810(3) 0.3033(3) 0.2150(3) 0.0648 1.0000 Uani . U . . . .
B1 B 0.7289(6) 0.3286(5) 0.3437(5) 0.0320 1.0000 Uani . U . . . .
C72 C 0.6840(5) 0.2998(4) 0.2759(4) 0.0299 1.0000 Uani . U . . . .
C73 C 0.7068(6) 0.2493(4) 0.2554(5) 0.0345 1.0000 Uani . U . . . .
C74 C 0.6621(7) 0.2211(5) 0.2046(6) 0.0525 1.0000 Uani . U . . . .
C75 C 0.5933(6) 0.2419(5) 0.1708(5) 0.0477 1.0000 Uani . U . . . .
C76 C 0.5696(6) 0.2918(5) 0.1905(5) 0.0523 1.0000 Uani . U . . . .
C77 C 0.6132(6) 0.3195(4) 0.2418(5) 0.0346 1.0000 Uani . U . . . .
C78 C 0.4953(6) 0.3146(4) 0.1565(5) 0.0723 1.0000 Uani D U . . . .
C82 C 0.6892(13) 0.1685(7) 0.1819(12) 0.1064 1.0000 Uani . U . . . .
F83 F 0.7640(7) 0.1664(3) 0.1568(6) 0.1155 1.0000 Uani . U . . . .
F84 F 0.7009(6) 0.1364(4) 0.2384(6) 0.1112 1.0000 Uani . U . . . .
F85 F 0.6422(7) 0.1417(4) 0.1430(6) 0.1221 1.0000 Uani . U . . . .
C86 C 0.7237(5) 0.3917(4) 0.3397(4) 0.0296 1.0000 Uani . U . . . .
C87 C 0.7416(5) 0.4186(4) 0.2748(5) 0.0318 1.0000 Uani . U . . . .
C88 C 0.7453(6) 0.4725(4) 0.2718(5) 0.0373 1.0000 Uani . U . . . .
C89 C 0.7689(7) 0.4991(5) 0.2022(6) 0.0484 1.0000 Uani . U . . . .
F90 F 0.7195(5) 0.5393(3) 0.1863(4) 0.0772 1.0000 Uani . U . . . .
F91 F 0.8440(4) 0.5195(4) 0.2056(4) 0.0866 1.0000 Uani . U . . . .
F92 F 0.7701(6) 0.4685(3) 0.1464(4) 0.0966 1.0000 Uani . U . . . .
C93 C 0.7292(6) 0.5029(4) 0.3331(6) 0.0412 1.0000 Uani . U . . . .
C94 C 0.7119(6) 0.4775(5) 0.3963(5) 0.0419 1.0000 Uani . U . . . .
C95 C 0.7099(6) 0.4243(5) 0.3999(5) 0.0361 1.0000 Uani . U . . . .
C96 C 0.6932(8) 0.5084(6) 0.4644(6) 0.0557 1.0000 Uani . U . . . .
F97 F 0.7368(5) 0.4910(3) 0.5215(3) 0.0729 1.0000 Uani . U . . . .
F98 F 0.6137(5) 0.5038(3) 0.4821(4) 0.0865 1.0000 Uani . U . . . .
F99 F 0.7104(5) 0.5581(3) 0.4578(4) 0.0771 1.0000 Uani . U . . . .
C100 C 0.6810(5) 0.3047(4) 0.4135(4) 0.0311 1.0000 Uani . U . . . .
C101 C 0.6028(5) 0.3237(4) 0.4341(4) 0.0311 1.0000 Uani . U . . . .
C102 C 0.5568(6) 0.2992(5) 0.4874(5) 0.0420 1.0000 Uani . U . . . .
C103 C 0.5840(6) 0.2552(5) 0.5223(5) 0.0398 1.0000 Uani . U . . . .
C104 C 0.6608(6) 0.2350(5) 0.5027(5) 0.0441 1.0000 Uani . U . . . .
C105 C 0.7081(6) 0.2606(4) 0.4491(5) 0.0339 1.0000 Uani . U . . . .
C106 C 0.6952(5) 0.1885(4) 0.5398(5) 0.0627 1.0000 Uani D U . . . .
C110 C 0.4743(6) 0.3212(6) 0.5072(7) 0.0595 1.0000 Uani D U . . . .
F790 F 0.4351(6) 0.2786(5) 0.1413(8) 0.0747 0.501(13) Uani D U P 1 7 .
F791 F 0.4673(8) 0.2905(6) 0.0978(7) 0.0758 0.499(13) Uani D U P 1 8 .
F810 F 0.5109(7) 0.3422(7) 0.0978(7) 0.0748 0.501(13) Uani D U P 1 7 .
F811 F 0.5138(6) 0.3604(5) 0.1214(7) 0.0715 0.499(13) Uani D U P 1 8 .
F800 F 0.4527(9) 0.3448(9) 0.2020(6) 0.0727 0.501(13) Uani D U P 1 7 .
F801 F 0.4414(9) 0.3326(9) 0.2041(6) 0.0750 0.499(13) Uani D U P 1 8 .
F1131 F 0.4198(5) 0.3176(6) 0.4550(7) 0.0659 0.598(8) Uani . U P 1 6 .
F1130 F 0.4107(6) 0.2875(8) 0.4931(10) 0.0635 0.402(8) Uani . U P 1 5 .
F1111 F 0.4774(5) 0.3749(5) 0.5165(7) 0.0646 0.598(8) Uani . U P 1 6 .
F1110 F 0.4512(7) 0.3613(8) 0.4675(10) 0.0620 0.402(8) Uani D U P 1 5 .
F1121 F 0.4407(6) 0.3018(6) 0.5651(7) 0.0648 0.598(8) Uani . U P 1 6 .
F1120 F 0.4658(7) 0.3324(9) 0.5750(10) 0.0616 0.402(8) Uani D U P 1 5 .
F1071 F 0.7184(12) 0.1520(4) 0.4910(6) 0.0628 0.380(18) Uani D U P 1 4 .
F1070 F 0.7522(9) 0.1643(5) 0.5013(6) 0.0694 0.620(18) Uani D U P 1 3 .
F1090 F 0.7360(9) 0.2011(4) 0.6017(6) 0.0646 0.620(18) Uani D U P 1 3 .
F1091 F 0.7640(8) 0.1984(5) 0.5768(9) 0.0647 0.380(18) Uani D U P 1 4 .
F1080 F 0.6374(6) 0.1547(4) 0.5612(7) 0.0616 0.620(18) Uani D U P 1 3 .
F1081 F 0.6445(9) 0.1673(5) 0.5879(7) 0.0626 0.380(18) Uani D U P 1 4 .
F601 F 1.0305(9) 0.2684(4) 0.5036(6) 0.0508 0.532(15) Uani D U P 1 2 .
F600 F 1.0691(8) 0.2823(6) 0.4834(6) 0.0499 0.468(15) Uani D U P 1 1 .
F570 F 0.9600(7) 0.3190(8) 0.5379(4) 0.0446 0.468(15) Uani D U P 1 1 .
F571 F 0.9617(6) 0.3328(7) 0.5360(4) 0.0427 0.532(15) Uani D U P 1 2 .
F590 F 1.0529(8) 0.3614(5) 0.4832(6) 0.0488 0.468(15) Uani D U P 1 1 .
F591 F 1.0743(6) 0.3460(6) 0.4762(5) 0.0460 0.532(15) Uani D U P 1 2 .
H31 H 0.7376 -0.0363 0.8227 0.0463 1.0000 Uiso . . . . . .
H101 H 0.6742 0.0699 0.9127 0.0483 1.0000 Uiso . . . . . .
H111 H 0.7501 0.1408 0.9499 0.0624 1.0000 Uiso . . . . . .
H121 H 0.8043 0.2008 0.8647 0.0532 1.0000 Uiso . . . . . .
H131 H 0.7836 0.1838 0.7414 0.0514 1.0000 Uiso . . . . . .
H141 H 0.7095 0.1099 0.7036 0.0472 1.0000 Uiso . . . . . .
H161 H 0.5012 0.0844 0.8298 0.0545 1.0000 Uiso . . . . . .
H171 H 0.3933 0.0690 0.9073 0.0646 1.0000 Uiso . . . . . .
H181 H 0.3781 -0.0158 0.9587 0.0783 1.0000 Uiso . . . . . .
H191 H 0.4751 -0.0814 0.9391 0.0764 1.0000 Uiso . . . . . .
H201 H 0.5853 -0.0661 0.8585 0.0674 1.0000 Uiso . . . . . .
H231 H 0.6685 0.0100 0.5235 0.0582 1.0000 Uiso . . . . . .
H241 H 0.5415 0.0479 0.4973 0.0629 1.0000 Uiso . . . . . .
H251 H 0.4510 0.0719 0.5878 0.0651 1.0000 Uiso . . . . . .
H261 H 0.4913 0.0606 0.7079 0.0601 1.0000 Uiso . . . . . .
H281 H 0.8271 0.0234 0.8500 0.0644 1.0000 Uiso . . . . . .
H291 H 0.9552 0.0475 0.8973 0.0650 1.0000 Uiso . . . . . .
H301 H 1.0672 0.0579 0.8213 0.0632 1.0000 Uiso . . . . . .
H311 H 1.0532 0.0365 0.6974 0.0674 1.0000 Uiso . . . . . .
H321 H 0.9266 0.0104 0.6511 0.0743 1.0000 Uiso . . . . . .
H341 H 0.8771 0.0855 0.4727 0.0652 1.0000 Uiso . . . . . .
H351 H 0.9424 0.0114 0.4282 0.0613 1.0000 Uiso . . . . . .
H381 H 0.8071 -0.2189 0.5891 0.0563 1.0000 Uiso . . . . . .
H391 H 0.7550 -0.2699 0.4982 0.0664 1.0000 Uiso . . . . . .
H401 H 0.6916 -0.2379 0.3979 0.0661 1.0000 Uiso . . . . . .
H411 H 0.6910 -0.1447 0.3808 0.0691 1.0000 Uiso . . . . . .
H421 H 0.7491 -0.0911 0.4663 0.0576 1.0000 Uiso . . . . . .
H441 H 0.9383 -0.0891 0.7191 0.0696 1.0000 Uiso . . . . . .
H451 H 1.0777 -0.1100 0.7402 0.0761 1.0000 Uiso . . . . . .
H461 H 1.1474 -0.1670 0.6584 0.0751 1.0000 Uiso . . . . . .
H471 H 1.0773 -0.1981 0.5570 0.0735 1.0000 Uiso . . . . . .
H481 H 0.9408 -0.1716 0.5334 0.0712 1.0000 Uiso . . . . . .
H501 H 0.4774 -0.1179 0.6909 0.1178 1.0000 Uiso . . . . . .
H502 H 0.5291 -0.1129 0.7644 0.1181 1.0000 Uiso . . . . . .
H503 H 0.5181 -0.0642 0.7139 0.1182 1.0000 Uiso . . . . . .
H511 H 0.5526 -0.2010 0.6529 0.0879 1.0000 Uiso . . . . . .
H512 H 0.6212 -0.2038 0.7151 0.0881 1.0000 Uiso . . . . . .
H513 H 0.6475 -0.2065 0.6326 0.0883 1.0000 Uiso . . . . . .
H523 H 0.5183 -0.1170 0.5747 0.1259 1.0000 Uiso . . . . . .
H522 H 0.6065 -0.1242 0.5399 0.1260 1.0000 Uiso . . . . . .
H521 H 0.5778 -0.0690 0.5661 0.1262 1.0000 Uiso . . . . . .
H541 H 0.8580 -0.1442 0.8859 0.0781 1.0000 Uiso . . . . . .
H542 H 0.9087 -0.1142 0.8262 0.0782 1.0000 Uiso . . . . . .
H543 H 0.8389 -0.0854 0.8714 0.0784 1.0000 Uiso . . . . . .
H551 H 0.7190 -0.1831 0.8772 0.0802 1.0000 Uiso . . . . . .
H552 H 0.6854 -0.1239 0.8787 0.0805 1.0000 Uiso . . . . . .
H553 H 0.6481 -0.1657 0.8225 0.0800 1.0000 Uiso . . . . . .
H561 H 0.8200 -0.2236 0.7984 0.0823 1.0000 Uiso . . . . . .
H562 H 0.8605 -0.1989 0.7295 0.0823 1.0000 Uiso . . . . . .
H563 H 0.7695 -0.2190 0.7253 0.0821 1.0000 Uiso . . . . . .
H621 H 0.8471 0.3264 0.4534 0.0344 1.0000 Uiso . . . . . .
H641 H 0.8449 0.3069 0.2386 0.0352 1.0000 Uiso . . . . . .
H661 H 1.0621 0.3010 0.3466 0.0351 1.0000 Uiso . . . . . .
H731 H 0.7528 0.2332 0.2783 0.0343 1.0000 Uiso . . . . . .
H751 H 0.5634 0.2228 0.1359 0.0532 1.0000 Uiso . . . . . .
H771 H 0.5957 0.3541 0.2529 0.0404 1.0000 Uiso . . . . . .
H871 H 0.7514 0.3996 0.2323 0.0352 1.0000 Uiso . . . . . .
H931 H 0.7279 0.5405 0.3288 0.0482 1.0000 Uiso . . . . . .
H951 H 0.6978 0.4075 0.4447 0.0424 1.0000 Uiso . . . . . .
H1011 H 0.5801 0.3536 0.4101 0.0393 1.0000 Uiso . . . . . .
H1031 H 0.5510 0.2393 0.5594 0.0459 1.0000 Uiso . . . . . .
H1051 H 0.7610 0.2461 0.4374 0.0383 1.0000 Uiso . . . . . .
H331 H 0.7896 0.0792 0.5756 0.0625 1.0000 Uiso . . . . . .
H361 H 0.9232 -0.0732 0.4814 0.0576 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.047201(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P1 . 2.238(3) yes
Co1 . C1 . 2.064(12) yes
Co1 . C2 . 1.839(12) yes
Co1 . C3 . 2.025(11) yes
Co1 . P3 . 2.279(3) yes
Co1 . P2 . 2.228(3) yes
P1 . C7 . 1.833(11) yes
P1 . C37 . 1.830(10) yes
P1 . C43 . 1.831(11) yes
C7 . C4 . 1.377(14) yes
C7 . C36 . 1.392(13) yes
C4 . C1 . 1.494(13) yes
C4 . C33 . 1.412(16) yes
C1 . C2 . 1.506(11) yes
C1 . C22 . 1.477(13) yes
C2 . C3 . 1.407(14) yes
C2 . C27 . 1.594(13) yes
C3 . P4 . 1.754(11) yes
C3 . H31 . 1.012 no
P4 . C9 . 1.786(10) yes
P4 . C15 . 1.789(11) yes
P4 . C21 . 1.760(10) yes
C9 . C10 . 1.390(13) yes
C9 . C14 . 1.399(14) yes
C10 . C11 . 1.394(15) yes
C10 . H101 . 0.967 no
C11 . C12 . 1.377(15) yes
C11 . H111 . 0.940 no
C12 . C13 . 1.385(13) yes
C12 . H121 . 0.969 no
C13 . C14 . 1.363(14) yes
C13 . H131 . 0.953 no
C14 . H141 . 0.962 no
C15 . C16 . 1.395(15) yes
C15 . C20 . 1.385(16) yes
C16 . C17 . 1.355(15) yes
C16 . H161 . 0.997 no
C17 . C18 . 1.388(18) yes
C17 . H171 . 0.981 no
C18 . C19 . 1.376(18) yes
C18 . H181 . 0.951 no
C19 . C20 . 1.381(16) yes
C19 . H191 . 0.992 no
C20 . H201 . 1.001 no
C21 . C22 . 1.413(14) yes
C21 . C26 . 1.392(14) yes
C22 . C23 . 1.410(12) yes
C23 . C24 . 1.375(15) yes
C23 . H231 . 0.944 no
C24 . C25 . 1.372(16) yes
C24 . H241 . 0.929 no
C25 . C26 . 1.396(15) yes
C25 . H251 . 0.960 no
C26 . H261 . 0.963 no
C27 . C28 . 1.375(13) yes
C27 . C32 . 1.408(14) yes
C28 . C29 . 1.380(15) yes
C28 . H281 . 0.953 no
C29 . C30 . 1.362(15) yes
C29 . H291 . 0.983 no
C30 . C31 . 1.391(15) yes
C30 . H301 . 0.969 no
C31 . C32 . 1.354(15) yes
C31 . H311 . 0.966 no
C32 . H321 . 0.978 no
C33 . C34 . 1.375(15) yes
C33 . H331 . 1.013 no
C34 . C35 . 1.386(17) yes
C34 . H341 . 0.983 no
C35 . C36 . 1.407(16) yes
C35 . H351 . 0.957 no
C36 . H361 . 1.012 no
C37 . C38 . 1.407(15) yes
C37 . C42 . 1.383(13) yes
C38 . C39 . 1.382(15) yes
C38 . H381 . 0.970 no
C39 . C40 . 1.371(16) yes
C39 . H391 . 0.940 no
C40 . C41 . 1.378(17) yes
C40 . H401 . 0.958 no
C41 . C42 . 1.363(14) yes
C41 . H411 . 0.963 no
C42 . H421 . 0.980 no
C43 . C44 . 1.388(15) yes
C43 . C48 . 1.388(16) yes
C44 . C45 . 1.392(15) yes
C44 . H441 . 0.970 no
C45 . C46 . 1.410(18) yes
C45 . H451 . 0.970 no
C46 . C47 . 1.385(17) yes
C46 . H461 . 0.939 no
C47 . C48 . 1.393(15) yes
C47 . H471 . 0.963 no
C48 . H481 . 0.955 no
P3 . C50 . 1.810(13) yes
P3 . C51 . 1.797(13) yes
P3 . C52 . 1.778(13) yes
C50 . H501 . 0.981 no
C50 . H502 . 0.934 no
C50 . H503 . 1.018 no
C51 . H511 . 1.017 no
C51 . H512 . 0.994 no
C51 . H513 . 0.971 no
C52 . H523 . 0.971 no
C52 . H522 . 0.939 no
C52 . H521 . 1.034 no
P2 . C54 . 1.808(12) yes
P2 . C55 . 1.807(12) yes
P2 . C56 . 1.808(13) yes
C54 . H541 . 0.961 no
C54 . H542 . 0.960 no
C54 . H543 . 0.997 no
C55 . H551 . 0.964 no
C55 . H552 . 0.997 no
C55 . H553 . 0.976 no
C56 . H561 . 0.985 no
C56 . H562 . 0.963 no
C56 . H563 . 1.007 no
C58 . C61 . 1.466(12) yes
C58 . F600 . 1.339(9) yes
C58 . F570 . 1.331(9) yes
C58 . F590 . 1.377(9) yes
C58 . C61 . 1.466(12) yes
C58 . F601 . 1.368(8) yes
C58 . F571 . 1.351(9) yes
C58 . F591 . 1.333(9) yes
C61 . C62 . 1.392(12) yes
C61 . C66 . 1.406(13) yes
C62 . C63 . 1.403(11) yes
C62 . H621 . 0.938 no
C63 . C64 . 1.399(12) yes
C63 . B1 . 1.636(13) yes
C64 . C65 . 1.393(12) yes
C64 . H641 . 0.952 no
C65 . C66 . 1.376(12) yes
C65 . C67 . 1.498(13) yes
C66 . H661 . 0.959 no
C67 . F68 . 1.328(13) yes
C67 . F69 . 1.332(12) yes
C67 . F70 . 1.306(11) yes
B1 . C72 . 1.629(13) yes
B1 . C86 . 1.622(16) yes
B1 . C100 . 1.631(13) yes
C72 . C73 . 1.399(14) yes
C72 . C77 . 1.403(12) yes
C73 . C74 . 1.390(14) yes
C73 . H731 . 0.951 no
C74 . C75 . 1.384(15) yes
C74 . C82 . 1.48(2) yes
C75 . C76 . 1.387(16) yes
C75 . H751 . 0.944 no
C76 . C77 . 1.380(13) yes
C76 . C78 . 1.478(14) yes
C77 . H771 . 0.953 no
C78 . F790 . 1.371(9) yes
C78 . F810 . 1.323(9) yes
C78 . F800 . 1.340(9) yes
C78 . F791 . 1.330(9) yes
C78 . F811 . 1.377(9) yes
C78 . F801 . 1.327(9) yes
C82 . F83 . 1.30(2) yes
C82 . F84 . 1.35(2) yes
C82 . F85 . 1.252(18) yes
C86 . C87 . 1.418(12) yes
C86 . C95 . 1.414(13) yes
C87 . C88 . 1.386(14) yes
C87 . H871 . 0.942 no
C88 . C89 . 1.510(14) yes
C88 . C93 . 1.404(13) yes
C89 . F90 . 1.336(13) yes
C89 . F91 . 1.326(13) yes
C89 . F92 . 1.300(13) yes
C93 . C94 . 1.371(14) yes
C93 . H931 . 0.968 no
C94 . C95 . 1.366(15) yes
C94 . C96 . 1.523(14) yes
C95 . H951 . 0.957 no
C96 . F97 . 1.347(14) yes
C96 . F98 . 1.335(13) yes
C96 . F99 . 1.313(15) yes
C100 . C101 . 1.413(12) yes
C100 . C105 . 1.382(14) yes
C101 . C102 . 1.391(13) yes
C101 . H1011 . 0.957 no
C102 . C103 . 1.375(15) yes
C102 . C110 . 1.497(14) yes
C103 . C104 . 1.396(14) yes
C103 . H1031 . 0.963 no
C104 . C105 . 1.418(13) yes
C104 . C106 . 1.484(14) yes
C105 . H1051 . 0.960 no
C106 . F1070 . 1.325(9) yes
C106 . F1090 . 1.362(9) yes
C106 . F1080 . 1.337(9) yes
C106 . F1071 . 1.356(9) yes
C106 . F1091 . 1.331(9) yes
C106 . F1081 . 1.330(9) yes
C110 . F1130 . 1.37(2) yes
C110 . F1110 . 1.32(2) yes
C110 . F1120 . 1.30(2) yes
C110 . F1131 . 1.310(16) yes
C110 . F1111 . 1.389(18) yes
C110 . F1121 . 1.304(16) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Co1 . C1 . 84.7(3) yes
P1 . Co1 . C2 . 103.9(3) yes
C1 . Co1 . C2 . 44.9(4) yes
P1 . Co1 . C3 . 146.0(3) yes
C1 . Co1 . C3 . 72.3(4) yes
C2 . Co1 . C3 . 42.4(4) yes
P1 . Co1 . P3 . 100.57(12) yes
C1 . Co1 . P3 . 108.4(3) yes
C2 . Co1 . P3 . 140.5(3) yes
C3 . Co1 . P3 . 110.1(3) yes
P1 . Co1 . P2 . 99.62(13) yes
C1 . Co1 . P2 . 152.3(3) yes
C2 . Co1 . P2 . 108.0(3) yes
C3 . Co1 . P2 . 90.6(3) yes
P3 . Co1 . P2 . 97.79(14) yes
Co1 . P1 . C7 . 103.4(3) yes
Co1 . P1 . C37 . 121.4(3) yes
C7 . P1 . C37 . 101.7(5) yes
Co1 . P1 . C43 . 123.0(4) yes
C7 . P1 . C43 . 101.0(5) yes
C37 . P1 . C43 . 102.5(5) yes
P1 . C7 . C4 . 113.9(7) yes
P1 . C7 . C36 . 124.5(9) yes
C4 . C7 . C36 . 121.6(11) yes
C7 . C4 . C1 . 120.3(10) yes
C7 . C4 . C33 . 118.3(9) yes
C1 . C4 . C33 . 121.4(10) yes
C4 . C1 . Co1 . 117.2(8) yes
C4 . C1 . C2 . 118.5(8) yes
Co1 . C1 . C2 . 59.6(6) yes
C4 . C1 . C22 . 113.3(8) yes
Co1 . C1 . C22 . 112.1(7) yes
C2 . C1 . C22 . 124.2(8) yes
C1 . C2 . Co1 . 75.4(6) yes
C1 . C2 . C3 . 111.7(8) yes
Co1 . C2 . C3 . 75.9(7) yes
C1 . C2 . C27 . 124.0(9) yes
Co1 . C2 . C27 . 134.5(8) yes
C3 . C2 . C27 . 120.4(7) yes
C2 . C3 . Co1 . 61.7(6) yes
C2 . C3 . P4 . 113.9(8) yes
Co1 . C3 . P4 . 129.8(5) yes
C2 . C3 . H31 . 113.0 no
Co1 . C3 . H31 . 110.4 no
P4 . C3 . H31 . 115.6 no
C3 . P4 . C9 . 108.7(5) yes
C3 . P4 . C15 . 115.1(5) yes
C9 . P4 . C15 . 106.7(5) yes
C3 . P4 . C21 . 105.0(5) yes
C9 . P4 . C21 . 108.9(5) yes
C15 . P4 . C21 . 112.2(5) yes
P4 . C9 . C10 . 119.9(8) yes
P4 . C9 . C14 . 120.8(7) yes
C10 . C9 . C14 . 119.0(9) yes
C9 . C10 . C11 . 120.8(10) yes
C9 . C10 . H101 . 119.1 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 119.1(10) yes
C10 . C11 . H111 . 116.7 no
C12 . C11 . H111 . 124.2 no
C11 . C12 . C13 . 120.1(11) yes
C11 . C12 . H121 . 118.9 no
C13 . C12 . H121 . 120.9 no
C12 . C13 . C14 . 121.1(10) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 119.4 no
C9 . C14 . C13 . 119.8(9) yes
C9 . C14 . H141 . 117.5 no
C13 . C14 . H141 . 122.6 no
P4 . C15 . C16 . 120.7(9) yes
P4 . C15 . C20 . 121.5(9) yes
C16 . C15 . C20 . 117.7(10) yes
C15 . C16 . C17 . 122.3(12) yes
C15 . C16 . H161 . 120.5 no
C17 . C16 . H161 . 117.2 no
C16 . C17 . C18 . 118.8(12) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 121.1 no
C17 . C18 . C19 . 120.8(11) yes
C17 . C18 . H181 . 121.2 no
C19 . C18 . H181 . 117.9 no
C18 . C19 . C20 . 119.4(13) yes
C18 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 119.7 no
C15 . C20 . C19 . 121.0(12) yes
C15 . C20 . H201 . 119.6 no
C19 . C20 . H201 . 119.4 no
P4 . C21 . C22 . 116.1(7) yes
P4 . C21 . C26 . 122.5(8) yes
C22 . C21 . C26 . 121.4(9) yes
C1 . C22 . C21 . 123.8(8) yes
C1 . C22 . C23 . 120.6(9) yes
C21 . C22 . C23 . 115.6(9) yes
C22 . C23 . C24 . 122.5(10) yes
C22 . C23 . H231 . 119.0 no
C24 . C23 . H231 . 118.5 no
C23 . C24 . C25 . 121.1(9) yes
C23 . C24 . H241 . 122.5 no
C25 . C24 . H241 . 116.4 no
C24 . C25 . C26 . 118.5(10) yes
C24 . C25 . H251 . 123.6 no
C26 . C25 . H251 . 117.9 no
C25 . C26 . C21 . 120.8(11) yes
C25 . C26 . H261 . 120.7 no
C21 . C26 . H261 . 118.5 no
C2 . C27 . C28 . 118.3(8) yes
C2 . C27 . C32 . 124.8(9) yes
C28 . C27 . C32 . 116.5(9) yes
C27 . C28 . C29 . 121.2(10) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 121.0(10) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 119.2 no
C29 . C30 . C31 . 118.4(10) yes
C29 . C30 . H301 . 119.3 no
C31 . C30 . H301 . 122.3 no
C30 . C31 . C32 . 120.6(11) yes
C30 . C31 . H311 . 118.7 no
C32 . C31 . H311 . 120.5 no
C27 . C32 . C31 . 121.3(10) yes
C27 . C32 . H321 . 119.6 no
C31 . C32 . H321 . 119.0 no
C4 . C33 . C34 . 121.3(11) yes
C4 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 118.9 no
C33 . C34 . C35 . 119.5(11) yes
C33 . C34 . H341 . 122.0 no
C35 . C34 . H341 . 118.5 no
C34 . C35 . C36 . 120.5(10) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C7 . 118.7(11) yes
C35 . C36 . H361 . 120.9 no
C7 . C36 . H361 . 120.3 no
P1 . C37 . C38 . 120.5(8) yes
P1 . C37 . C42 . 122.0(9) yes
C38 . C37 . C42 . 117.2(10) yes
C37 . C38 . C39 . 118.9(10) yes
C37 . C38 . H381 . 121.7 no
C39 . C38 . H381 . 119.4 no
C38 . C39 . C40 . 123.0(12) yes
C38 . C39 . H391 . 117.5 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 117.6(11) yes
C39 . C40 . H401 . 117.3 no
C41 . C40 . H401 . 125.1 no
C40 . C41 . C42 . 120.7(11) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.2 no
C37 . C42 . C41 . 122.6(11) yes
C37 . C42 . H421 . 119.0 no
C41 . C42 . H421 . 118.4 no
P1 . C43 . C44 . 117.6(9) yes
P1 . C43 . C48 . 123.6(8) yes
C44 . C43 . C48 . 118.6(10) yes
C43 . C44 . C45 . 121.3(12) yes
C43 . C44 . H441 . 118.7 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 120.2(11) yes
C44 . C45 . H451 . 119.4 no
C46 . C45 . H451 . 120.3 no
C45 . C46 . C47 . 117.8(10) yes
C45 . C46 . H461 . 121.7 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . C48 . 121.8(12) yes
C46 . C47 . H471 . 119.2 no
C48 . C47 . H471 . 118.7 no
C47 . C48 . C43 . 120.3(11) yes
C47 . C48 . H481 . 121.2 no
C43 . C48 . H481 . 118.5 no
Co1 . P3 . C50 . 117.5(4) yes
Co1 . P3 . C51 . 119.9(4) yes
C50 . P3 . C51 . 99.5(7) yes
Co1 . P3 . C52 . 119.7(5) yes
C50 . P3 . C52 . 97.6(7) yes
C51 . P3 . C52 . 98.3(7) yes
P3 . C50 . H501 . 109.3 no
P3 . C50 . H502 . 113.6 no
H501 . C50 . H502 . 113.5 no
P3 . C50 . H503 . 107.9 no
H501 . C50 . H503 . 104.9 no
H502 . C50 . H503 . 107.1 no
P3 . C51 . H511 . 110.6 no
P3 . C51 . H512 . 111.9 no
H511 . C51 . H512 . 105.5 no
P3 . C51 . H513 . 114.0 no
H511 . C51 . H513 . 106.4 no
H512 . C51 . H513 . 108.0 no
P3 . C52 . H523 . 112.0 no
P3 . C52 . H522 . 114.6 no
H523 . C52 . H522 . 111.6 no
P3 . C52 . H521 . 109.5 no
H523 . C52 . H521 . 103.1 no
H522 . C52 . H521 . 105.1 no
Co1 . P2 . C54 . 120.1(4) yes
Co1 . P2 . C55 . 116.8(4) yes
C54 . P2 . C55 . 97.4(5) yes
Co1 . P2 . C56 . 118.9(4) yes
C54 . P2 . C56 . 100.6(6) yes
C55 . P2 . C56 . 98.9(6) yes
P2 . C54 . H541 . 110.2 no
P2 . C54 . H542 . 113.1 no
H541 . C54 . H542 . 110.7 no
P2 . C54 . H543 . 107.9 no
H541 . C54 . H543 . 105.7 no
H542 . C54 . H543 . 108.8 no
P2 . C55 . H551 . 108.9 no
P2 . C55 . H552 . 107.9 no
H551 . C55 . H552 . 110.6 no
P2 . C55 . H553 . 109.4 no
H551 . C55 . H553 . 110.4 no
H552 . C55 . H553 . 109.6 no
P2 . C56 . H561 . 112.9 no
P2 . C56 . H562 . 111.9 no
H561 . C56 . H562 . 107.6 no
P2 . C56 . H563 . 113.1 no
H561 . C56 . H563 . 105.5 no
H562 . C56 . H563 . 105.2 no
C61 . C58 . F600 . 114.2(7) yes
C61 . C58 . F570 . 114.2(7) yes
F600 . C58 . F570 . 114.6(10) yes
C61 . C58 . F590 . 111.2(8) yes
F600 . C58 . F590 . 97.8(10) yes
F570 . C58 . F590 . 102.9(11) yes
C61 . C58 . F601 . 112.9(8) yes
C61 . C58 . F571 . 113.7(7) yes
F601 . C58 . F571 . 100.0(10) yes
C61 . C58 . F591 . 114.3(8) yes
F601 . C58 . F591 . 107.2(9) yes
F571 . C58 . F591 . 107.5(9) yes
C58 . C61 . C62 . 121.5(8) yes
C58 . C61 . C66 . 118.5(8) yes
C62 . C61 . C66 . 120.0(8) yes
C61 . C62 . C63 . 122.7(8) yes
C61 . C62 . H621 . 118.5 no
C63 . C62 . H621 . 118.7 no
C62 . C63 . C64 . 115.2(8) yes
C62 . C63 . B1 . 122.5(8) yes
C64 . C63 . B1 . 121.9(7) yes
C63 . C64 . C65 . 123.0(8) yes
C63 . C64 . H641 . 118.1 no
C65 . C64 . H641 . 118.9 no
C64 . C65 . C66 . 120.5(8) yes
C64 . C65 . C67 . 119.1(8) yes
C66 . C65 . C67 . 120.4(8) yes
C61 . C66 . C65 . 118.5(8) yes
C61 . C66 . H661 . 121.6 no
C65 . C66 . H661 . 119.9 no
C65 . C67 . F68 . 111.2(9) yes
C65 . C67 . F69 . 112.5(8) yes
F68 . C67 . F69 . 103.7(9) yes
C65 . C67 . F70 . 113.6(8) yes
F68 . C67 . F70 . 107.0(9) yes
F69 . C67 . F70 . 108.2(9) yes
C63 . B1 . C72 . 111.9(8) yes
C63 . B1 . C86 . 103.8(8) yes
C72 . B1 . C86 . 113.3(8) yes
C63 . B1 . C100 . 112.2(8) yes
C72 . B1 . C100 . 103.2(8) yes
C86 . B1 . C100 . 112.8(8) yes
B1 . C72 . C73 . 120.8(8) yes
B1 . C72 . C77 . 123.1(9) yes
C73 . C72 . C77 . 115.3(8) yes
C72 . C73 . C74 . 121.9(9) yes
C72 . C73 . H731 . 119.3 no
C74 . C73 . H731 . 118.8 no
C73 . C74 . C75 . 121.5(11) yes
C73 . C74 . C82 . 120.9(12) yes
C75 . C74 . C82 . 117.5(12) yes
C74 . C75 . C76 . 117.4(9) yes
C74 . C75 . H751 . 121.5 no
C76 . C75 . H751 . 121.2 no
C75 . C76 . C77 . 121.1(10) yes
C75 . C76 . C78 . 118.6(9) yes
C77 . C76 . C78 . 120.3(10) yes
C72 . C77 . C76 . 122.7(10) yes
C72 . C77 . H771 . 118.8 no
C76 . C77 . H771 . 118.5 no
C76 . C78 . F790 . 113.5(9) yes
C76 . C78 . F810 . 113.9(9) yes
F790 . C78 . F810 . 109.2(10) yes
C76 . C78 . F800 . 112.4(8) yes
F790 . C78 . F800 . 98.7(14) yes
F810 . C78 . F800 . 108.0(13) yes
C76 . C78 . F791 . 116.1(9) yes
C76 . C78 . F811 . 111.1(9) yes
F791 . C78 . F811 . 94.9(11) yes
C76 . C78 . F801 . 112.9(8) yes
F791 . C78 . F801 . 119.0(11) yes
F811 . C78 . F801 . 99.3(14) yes
C74 . C82 . F83 . 114.7(16) yes
C74 . C82 . F84 . 112.2(15) yes
F83 . C82 . F84 . 97.0(14) yes
C74 . C82 . F85 . 119.0(16) yes
F83 . C82 . F85 . 109.7(16) yes
F84 . C82 . F85 . 101.4(16) yes
B1 . C86 . C87 . 120.9(8) yes
B1 . C86 . C95 . 124.2(8) yes
C87 . C86 . C95 . 114.5(9) yes
C86 . C87 . C88 . 122.0(9) yes
C86 . C87 . H871 . 119.6 no
C88 . C87 . H871 . 118.4 no
C87 . C88 . C89 . 119.8(9) yes
C87 . C88 . C93 . 120.9(9) yes
C89 . C88 . C93 . 119.3(10) yes
C88 . C89 . F90 . 112.6(9) yes
C88 . C89 . F91 . 111.8(9) yes
F90 . C89 . F91 . 104.8(10) yes
C88 . C89 . F92 . 114.3(10) yes
F90 . C89 . F92 . 107.5(10) yes
F91 . C89 . F92 . 105.1(10) yes
C88 . C93 . C94 . 117.8(10) yes
C88 . C93 . H931 . 119.3 no
C94 . C93 . H931 . 122.8 no
C93 . C94 . C95 . 121.6(10) yes
C93 . C94 . C96 . 120.1(11) yes
C95 . C94 . C96 . 118.3(10) yes
C86 . C95 . C94 . 123.2(9) yes
C86 . C95 . H951 . 116.9 no
C94 . C95 . H951 . 119.9 no
C94 . C96 . F97 . 112.0(10) yes
C94 . C96 . F98 . 110.6(10) yes
F97 . C96 . F98 . 106.4(10) yes
C94 . C96 . F99 . 112.7(10) yes
F97 . C96 . F99 . 106.5(10) yes
F98 . C96 . F99 . 108.3(11) yes
B1 . C100 . C101 . 121.0(8) yes
B1 . C100 . C105 . 122.5(8) yes
C101 . C100 . C105 . 116.0(8) yes
C100 . C101 . C102 . 121.3(9) yes
C100 . C101 . H1011 . 119.6 no
C102 . C101 . H1011 . 119.1 no
C101 . C102 . C103 . 122.3(9) yes
C101 . C102 . C110 . 119.0(10) yes
C103 . C102 . C110 . 118.7(9) yes
C102 . C103 . C104 . 117.9(9) yes
C102 . C103 . H1031 . 120.4 no
C104 . C103 . H1031 . 121.8 no
C103 . C104 . C105 . 119.7(10) yes
C103 . C104 . C106 . 120.7(9) yes
C105 . C104 . C106 . 119.6(9) yes
C104 . C105 . C100 . 122.9(9) yes
C104 . C105 . H1051 . 117.8 no
C100 . C105 . H1051 . 119.3 no
C104 . C106 . F1070 . 112.8(8) yes
C104 . C106 . F1090 . 112.4(8) yes
F1070 . C106 . F1090 . 103.1(9) yes
C104 . C106 . F1080 . 113.4(8) yes
F1070 . C106 . F1080 . 110.3(9) yes
F1090 . C106 . F1080 . 104.0(9) yes
C104 . C106 . F1071 . 110.5(8) yes
C104 . C106 . F1091 . 113.5(9) yes
F1071 . C106 . F1091 . 104.0(10) yes
C104 . C106 . F1081 . 114.1(8) yes
F1071 . C106 . F1081 . 109.7(10) yes
F1091 . C106 . F1081 . 104.4(10) yes
C102 . C110 . F1130 . 112.7(12) yes
C102 . C110 . F1110 . 114.2(10) yes
F1130 . C110 . F1110 . 100.1(13) yes
C102 . C110 . F1120 . 114.7(10) yes
F1130 . C110 . F1120 . 104.0(13) yes
F1110 . C110 . F1120 . 109.7(16) yes
C102 . C110 . F1131 . 113.1(10) yes
C102 . C110 . F1111 . 111.8(10) yes
F1131 . C110 . F1111 . 100.8(12) yes
C102 . C110 . F1121 . 115.6(11) yes
F1131 . C110 . F1121 . 107.4(11) yes
F1111 . C110 . F1121 . 107.0(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H321 . C7 . 140 0.98 2.60 3.411(16) yes
C32 . H321 . C4 . 127 0.98 2.36 3.047(16) yes
C52 . H521 . C23 . 158 1.03 2.45 3.433(16) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 6 0 x .
-6 17 9 x .
-7 17 11 x .
3 14 6 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 

# start Validation Reply Form
_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data are weak for this compound. Better quality crystals 
could not be grown. 
;
_vrf_PLAT020_I                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.199 Report
RESPONSE: The data are weak for this compound. Better quality crystals 
could not be grown. 
;
_vrf_PLAT097_I                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.07 eA-3  
RESPONSE: The largest Q peak is near a heavy atom (Co1), and is an artifact.
;
_vrf_PLAT341_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01524 Ang.  
RESPONSE: The anion is heavily restrained, resulting in lower bond
precision.
;
_vrf_PLAT369_I                   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C2       - C27      .       1.59 Ang.  
RESPONSE: C2 is bound to a metal also, so has a degree of sp3 character.
;
# end Validation Reply Form
