# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_NGW201317_compound1
_database_code_depnum_ccdc_archive 'CCDC 1510199'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_MSB113_compound2    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Note  
RESPONSE: Diffraction intensity dropped off significantly at high angle meaning
some high angle reflections were not observed.
;
_vrf_PLAT220_MSB113_compound2    
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.4 Ratio 
RESPONSE: Several t-butyl groups exhibit significant molecular motion and so
have large thermal ellipsoids compared with the well-behaved core of the 
structure.
;
_vrf_PLAT990_MSB113_compound2    
;
PROBLEM: Depricated RES file style based SQUEEZE job ....          ! Note 
RESPONSE: SQUEEZE was implemented within the CRYSTALS suite, which does not
use RES files, hence this alert.
;
_vrf_PLAT220_ZJB054_compound3    
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE: Several benzyl groups appear to be "wagging" and so have large 
thermal ellipsoids relative to the well-behaved core of the structure.
;
_vrf_PLAT420_ZJB054_compound3    
;
PROBLEM: D-H Without Acceptor       O211   --  H2111  ...     Please Check 
RESPONSE: A water hydrogen atom appears to be pointing into the electron-rich
carbazole ring (i.e. some form of C-H...pi interaction). CheckCIF does not
consider aromatic rings to be acceptors, so flags up this alert.
;
_vrf_PLAT990_MSB137_compound4    
;
PROBLEM: Depricated RES file style based SQUEEZE job ....          ! Note 
RESPONSE: SQUEEZE was implemented within the CRYSTALS suite, which does not
use RES files, hence this alert.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
Crystals were twinned - an appropriate twin law was found using the ROTAX
function of CRYSTALS.  

The tetrafluoroborate anion is disordered over two sites, both located on
a four-fold rotation axis. This was modelled by having two positions
for this anion, with site occupancy factors of 0.75 and 0.25. It was necessary
to apply restraints to the tetrafluoroborate B-F lengths, F-B-F angles and 
thermal and vibrational ellipsoid parameters in order to achieve a sensible
refinement.

C-H hydrogen atoms were  visible in the Fourier difference map and 
were initially refined with restraints on bond lengths and angles, after which 
the positions were used as the basis for a riding model.
;

_cell_length_a                   16.32274(18)
_cell_length_b                   16.32274(18)
_cell_length_c                   13.22212(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3522.79(5)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n '
_symmetry_space_group_name_Hall  '-P 4a'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-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 0.0181 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'
N 0.0311 0.0180 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'
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'
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'

_cell_formula_units_Z            2

_chemical_formula_sum            'C76 H76 B1 Co1 F4 N14'
_chemical_formula_moiety         'C76 H76 Co1 N14, B F4'
_chemical_compound_source        synthesized
_chemical_formula_weight         1331.27

_cell_measurement_reflns_used    11029
_cell_measurement_theta_min      5.08
_cell_measurement_theta_max      76.2
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.35
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_max          0.45

_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    2.426

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            19255
_reflns_number_total             3681
_diffrn_reflns_av_R_equivalents  0.052

_diffrn_reflns_theta_min         3.342
_diffrn_reflns_theta_max         76.224
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        74.699
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -13
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      0.06

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.09
_refine_diff_density_max         1.44

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     94
_refine_ls_number_parameters     237
_oxford_refine_ls_R_factor_ref   0.0673
_refine_ls_wR_factor_ref         0.1809
_refine_ls_goodness_of_fit_ref   1.0276
_refine_ls_shift/su_max          0.0001658
_refine_ls_shift/su_mean         0.0000220

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3664
_refine_ls_R_factor_all          0.0673
_refine_ls_wR_factor_all         0.1809

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3191
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_gt          0.1725

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.436E+04 0.730E+04 0.494E+04 0.235E+04 714. 
;

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
C1 C 0.5853(3) 0.5059(3) -0.2482(3) 0.0515 1.0000 Uani . . . . . .
C2 C 0.5021(3) 0.5025(4) -0.2667(3) 0.0645 1.0000 Uani . . . . . .
C3 C 0.4490(3) 0.5380(3) -0.1975(4) 0.0543 1.0000 Uani . . . . . .
C4 C 0.4781(3) 0.5727(2) -0.1120(3) 0.0470 1.0000 Uani . . . . . .
C5 C 0.5620(3) 0.5761(2) -0.0935(3) 0.0429 1.0000 Uani . . . . . .
C6 C 0.6163(2) 0.54322(19) -0.1629(2) 0.0318 1.0000 Uani . . . . . .
C7 C 0.7081(2) 0.5455(2) -0.1425(2) 0.0335 1.0000 Uani . . . . . .
N8 N 0.72970(16) 0.48691(16) -0.06388(19) 0.0284 1.0000 Uani . . . . . .
N9 N 0.73043(15) 0.40794(15) -0.08739(19) 0.0266 1.0000 Uani . . . . . .
N10 N 0.7456(2) 0.36906(14) -0.00061(16) 0.0232 1.0000 Uani . . . . . .
C11 C 0.7437(2) 0.50007(17) 0.0352(2) 0.0292 1.0000 Uani . . . . . .
C12 C 0.7544(2) 0.42338(17) 0.0772(2) 0.0258 1.0000 Uani . . . . . .
C13 C 0.76447(18) 0.39898(17) 0.1813(2) 0.0268 1.0000 Uani . . . . . .
C14 C 0.77373(18) 0.45797(19) 0.2583(2) 0.0287 1.0000 Uani . . . . . .
C15 C 0.77353(19) 0.4366(2) 0.3612(2) 0.0308 1.0000 Uani . . . . . .
C16 C 0.76366(19) 0.35411(19) 0.3870(2) 0.0289 1.0000 Uani . . . . . .
C17 C 0.7554(2) 0.29394(17) 0.3123(2) 0.0264 1.0000 Uani . . . . . .
C18 C 0.75736(18) 0.31679(16) 0.20809(19) 0.0234 1.0000 Uani . . . . . .
N19 N 0.7500 0.2500 0.1458(2) 0.0251 1.0000 Uani S T . . . .
C20 C 0.7804(2) 0.5010(2) 0.4444(2) 0.0362 1.0000 Uani . . . . . .
C21 C 0.6988(3) 0.5019(3) 0.5046(3) 0.0500 1.0000 Uani . . . . . .
C22 C 0.7946(3) 0.5877(2) 0.4017(3) 0.0438 1.0000 Uani . . . . . .
C23 C 0.8504(3) 0.4805(3) 0.5162(3) 0.0495 1.0000 Uani . . . . . .
Co1 Co 0.7500 0.2500 0.0000 0.0203 1.0000 Uani S T . . . .
B1 B 0.7500 0.7500 0.0503(10) 0.0966 0.7500 Uani DS TU . . 1 .
F11 F 0.7500 0.7500 -0.0556(9) 0.1122 0.7500 Uani DS TU . . 1 .
F12 F 0.6899(5) 0.6955(5) 0.0775(8) 0.1293 0.5625 Uani D U . . 1 .
H11 H 0.6225 0.4826 -0.2968 0.0643 1.0000 Uiso R . . . . .
H21 H 0.4839 0.4797 -0.3266 0.0815 1.0000 Uiso R . . . . .
H31 H 0.3912 0.5380 -0.2107 0.0661 1.0000 Uiso R . . . . .
H41 H 0.4403 0.5961 -0.0631 0.0607 1.0000 Uiso R . . . . .
H51 H 0.5824 0.6000 -0.0319 0.0534 1.0000 Uiso R . . . . .
H72 H 0.7235 0.5992 -0.1186 0.0426 1.0000 Uiso R . . . . .
H71 H 0.7389 0.5320 -0.2011 0.0430 1.0000 Uiso R . . . . .
H111 H 0.7457 0.5529 0.0660 0.0368 1.0000 Uiso R . . . . .
H141 H 0.7798 0.5146 0.2408 0.0344 1.0000 Uiso R . . . . .
H161 H 0.7624 0.3384 0.4555 0.0361 1.0000 Uiso R . . . . .
H213 H 0.7026 0.5450 0.5541 0.0775 1.0000 Uiso R . . . . .
H211 H 0.6916 0.4493 0.5367 0.0772 1.0000 Uiso R . . . . .
H212 H 0.6551 0.5148 0.4569 0.0772 1.0000 Uiso R . . . . .
H221 H 0.7997 0.6252 0.4563 0.0692 1.0000 Uiso R . . . . .
H223 H 0.8441 0.5875 0.3614 0.0689 1.0000 Uiso R . . . . .
H222 H 0.7478 0.6032 0.3581 0.0683 1.0000 Uiso R . . . . .
H232 H 0.8524 0.5198 0.5710 0.0785 1.0000 Uiso R . . . . .
H231 H 0.8419 0.4254 0.5433 0.0780 1.0000 Uiso R . . . . .
H233 H 0.9015 0.4833 0.4763 0.0784 1.0000 Uiso R . . . . .
F21 F 0.7500 0.7500 -0.183(2) 0.1110 0.2500 Uani DS TU . . 2 .
B2 B 0.7500 0.7500 -0.288(2) 0.1160 0.2500 Uani DS TU . . 2 .
F22 F 0.6862(12) 0.6988(14) -0.3204(16) 0.1106 0.1875 Uani D U . . 2 .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.52(15)

loop_
_oxford_twin_element_scale_factors
0.655(3)
0.345(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
C1 . C2 . 1.382(6) yes
C1 . C6 . 1.377(5) yes
C1 . H11 . 0.962 no
C2 . C3 . 1.388(7) yes
C2 . H21 . 0.923 no
C3 . C4 . 1.350(6) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.392(6) yes
C4 . H41 . 0.972 no
C5 . C6 . 1.385(5) yes
C5 . H51 . 0.962 no
C6 . C7 . 1.522(5) yes
C7 . N8 . 1.456(4) yes
C7 . H72 . 0.965 no
C7 . H71 . 0.950 no
N8 . N9 . 1.326(4) yes
N8 . C11 . 1.348(4) yes
N9 . N10 . 1.334(3) yes
N10 . C12 . 1.366(3) yes
N10 . Co1 . 1.945(2) yes
C11 . C12 . 1.380(4) yes
C11 . H111 . 0.955 no
C12 . C13 . 1.442(4) yes
C13 . C14 . 1.410(4) yes
C13 . C18 . 1.393(4) yes
C14 . C15 . 1.404(4) yes
C14 . H141 . 0.958 no
C15 . C16 . 1.398(4) yes
C15 . C20 . 1.525(4) yes
C16 . C17 . 1.399(4) yes
C16 . H161 . 0.942 no
C17 . C17 5_655 1.445(5) yes
C17 . C18 . 1.428(3) yes
C18 . N19 . 1.372(3) yes
N19 . Co1 . 1.928(3) yes
C20 . C21 . 1.551(6) yes
C20 . C22 . 1.541(5) yes
C20 . C23 . 1.523(6) yes
C21 . H213 . 0.963 no
C21 . H211 . 0.964 no
C21 . H212 . 0.975 no
C22 . H221 . 0.950 no
C22 . H223 . 0.967 no
C22 . H222 . 0.990 no
C23 . H232 . 0.969 no
C23 . H231 . 0.978 no
C23 . H233 . 0.989 no
B1 . F12 3_655 1.372(6) yes
B1 . F12 7_565 1.372(6) yes
B1 . F12 5_665 1.372(6) yes
B1 . F11 . 1.400(9) yes
B1 . F12 . 1.372(6) yes
F21 . B2 . 1.397(10) yes
B2 . F22 7_565 1.401(9) yes
B2 . F22 3_655 1.401(9) yes
B2 . F22 5_665 1.401(9) yes
B2 . F22 . 1.401(9) 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
C2 . C1 . C6 . 121.6(4) yes
C2 . C1 . H11 . 119.0 no
C6 . C1 . H11 . 119.4 no
C1 . C2 . C3 . 118.7(4) yes
C1 . C2 . H21 . 119.0 no
C3 . C2 . H21 . 122.2 no
C2 . C3 . C4 . 120.5(4) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 120.7(4) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 119.8(4) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C1 . 118.6(4) yes
C5 . C6 . C7 . 120.2(3) yes
C1 . C6 . C7 . 121.1(3) yes
C6 . C7 . N8 . 110.4(3) yes
C6 . C7 . H72 . 109.8 no
N8 . C7 . H72 . 107.4 no
C6 . C7 . H71 . 111.8 no
N8 . C7 . H71 . 107.5 no
H72 . C7 . H71 . 109.8 no
C7 . N8 . N9 . 118.3(2) yes
C7 . N8 . C11 . 129.1(3) yes
N9 . N8 . C11 . 112.4(2) yes
N8 . N9 . N10 . 105.2(2) yes
N9 . N10 . C12 . 111.0(2) yes
N9 . N10 . Co1 . 119.06(18) yes
C12 . N10 . Co1 . 129.92(18) yes
N8 . C11 . C12 . 105.5(2) yes
N8 . C11 . H111 . 124.3 no
C12 . C11 . H111 . 130.1 no
C11 . C12 . N10 . 105.8(2) yes
C11 . C12 . C13 . 130.4(3) yes
N10 . C12 . C13 . 123.5(2) yes
C12 . C13 . C14 . 120.9(3) yes
C12 . C13 . C18 . 120.0(3) yes
C14 . C13 . C18 . 118.9(3) yes
C13 . C14 . C15 . 122.0(3) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 118.3 no
C14 . C15 . C16 . 118.4(3) yes
C14 . C15 . C20 . 121.8(3) yes
C16 . C15 . C20 . 119.8(3) yes
C15 . C16 . C17 . 121.0(3) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 119.0 no
C17 5_655 C17 . C16 . 135.13(16) yes
C17 5_655 C17 . C18 . 105.18(15) yes
C16 . C17 . C18 . 119.7(3) yes
C17 . C18 . C13 . 120.0(2) yes
C17 . C18 . N19 . 111.7(2) yes
C13 . C18 . N19 . 128.3(2) yes
C18 5_655 N19 . C18 . 106.2(3) yes
C18 5_655 N19 . Co1 . 126.91(15) yes
C18 . N19 . Co1 . 126.91(15) yes
C15 . C20 . C21 . 108.3(3) yes
C15 . C20 . C22 . 112.3(3) yes
C21 . C20 . C22 . 108.0(3) yes
C15 . C20 . C23 . 110.7(3) yes
C21 . C20 . C23 . 109.1(3) yes
C22 . C20 . C23 . 108.5(3) yes
C20 . C21 . H213 . 107.4 no
C20 . C21 . H211 . 108.8 no
H213 . C21 . H211 . 111.0 no
C20 . C21 . H212 . 107.4 no
H213 . C21 . H212 . 109.2 no
H211 . C21 . H212 . 112.9 no
C20 . C22 . H221 . 109.1 no
C20 . C22 . H223 . 109.0 no
H221 . C22 . H223 . 110.3 no
C20 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 110.2 no
H223 . C22 . H222 . 108.9 no
C20 . C23 . H232 . 110.3 no
C20 . C23 . H231 . 108.9 no
H232 . C23 . H231 . 109.9 no
C20 . C23 . H233 . 106.9 no
H232 . C23 . H233 . 109.8 no
H231 . C23 . H233 . 110.9 no
N10 . Co1 . N10 4_565 90.001 yes
N10 . Co1 . N10 5_655 179.52(12) yes
N10 4_565 Co1 . N10 5_655 90.001 yes
N10 . Co1 . N10 8_645 90.001 yes
N10 4_565 Co1 . N10 8_645 179.52(12) yes
N10 5_655 Co1 . N10 8_645 90.001 yes
N10 . Co1 . N19 . 90.24(6) yes
N10 4_565 Co1 . N19 . 89.76(6) yes
N10 5_655 Co1 . N19 . 90.24(6) yes
N10 8_645 Co1 . N19 . 89.76(6) yes
N10 . Co1 . N19 4_565 89.76(6) yes
N10 4_565 Co1 . N19 4_565 90.24(6) yes
N10 5_655 Co1 . N19 4_565 89.76(6) yes
N10 8_645 Co1 . N19 4_565 90.24(6) yes
N19 . Co1 . N19 4_565 179.994 yes
F12 3_655 B1 . F12 7_565 149.6(12) yes
F12 3_655 B1 . F12 5_665 86.1(3) yes
F12 7_565 B1 . F12 5_665 86.1(3) yes
F12 3_655 B1 . F11 . 105.2(6) yes
F12 7_565 B1 . F11 . 105.2(6) yes
F12 5_665 B1 . F11 . 105.2(6) yes
F12 3_655 B1 . F12 . 86.1(3) yes
F12 7_565 B1 . F12 . 86.1(3) yes
F12 5_665 B1 . F12 . 149.6(12) yes
F11 . B1 . F12 . 105.2(6) yes
F22 7_565 B2 . F22 3_655 144.6(18) yes
F22 7_565 B2 . F22 5_665 84.7(5) yes
F22 3_655 B2 . F22 5_665 84.7(5) yes
F22 7_565 B2 . F21 . 107.7(9) yes
F22 3_655 B2 . F21 . 107.7(9) yes
F22 5_665 B2 . F21 . 107.7(9) yes
F22 7_565 B2 . F22 . 84.7(5) yes
F22 3_655 B2 . F22 . 84.7(5) yes
F22 5_665 B2 . F22 . 144.6(18) yes
F21 . B2 . F22 . 107.7(9) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 02/07/16 at 14:46:30
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 223,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 232,X'S) H   ( 231,X'S) H   ( 233,X'S) 
END    
;

_iucr_refine_instructions_details_restraints 
;                                                                        
#
# Punched on 02/07/16 at 14:46:30
#
#LIST     16                                                                    
DIST 1.40, 0.01 = B(1) TO F(11), B(1) TO F(12) 
CONT B(2) TO F(21), B(2) TO F(22) 
ANGL 109, 1 = F(11) TO B(1) TO F(12) 
CONT F(21) TO B(2) TO F(22) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = B(1) TO F(12,2) 
U(IJ) .0, 0.04000 = B(1) TO F(12,4) 
U(IJ) .0, 0.04000 = B(1) TO F(12,3) 
U(IJ) .0, 0.04000 = B(1) TO F(11) 
U(IJ) .0, 0.04000 = B(1) TO F(12) 
U(IJ) .0, 0.04000 = F(11) TO F(21,3,1,0,0,1) 
U(IJ) .0, 0.04000 = F(21) TO B(2) 
U(IJ) .0, 0.04000 = B(2) TO F(22,3) 
U(IJ) .0, 0.04000 = B(2) TO F(22,2) 
U(IJ) .0, 0.04000 = B(2) TO F(22,4) 
U(IJ) .0, 0.04000 = B(2) TO F(22) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = B(1) TO F(12,2) 
VIBR .0, 0.00200 = B(1) TO F(12,4) 
VIBR .0, 0.00200 = B(1) TO F(12,3) 
VIBR .0, 0.00200 = B(1) TO F(11) 
VIBR .0, 0.00200 = B(1) TO F(12) 
VIBR .0, 0.00500 = F(12,4) TO F(12,2) 
VIBR .0, 0.00500 = F(12,3) TO F(12,2) 
VIBR .0, 0.00500 = F(12,3) TO F(12,4) 
VIBR .0, 0.00500 = F(11) TO F(12,2) 
VIBR .0, 0.00500 = F(11) TO F(12,4) 
VIBR .0, 0.00500 = F(11) TO F(12,3) 
VIBR .0, 0.00500 = F(12) TO F(12,2) 
VIBR .0, 0.00500 = F(12) TO F(12,4) 
VIBR .0, 0.00500 = F(12) TO F(12,3) 
VIBR .0, 0.00500 = F(12) TO F(11) 
VIBR .0, 0.00200 = F(11) TO F(21,3,1,0,0,1) 
VIBR .0, 0.00500 = B(1) TO F(21,3,1,0,0,1) 
VIBR .0, 0.00200 = F(21) TO B(2) 
VIBR .0, 0.00500 = B(2) TO F(11,1,1,0,0,-1) 
VIBR .0, 0.00200 = B(2) TO F(22,3) 
VIBR .0, 0.00200 = B(2) TO F(22,2) 
VIBR .0, 0.00200 = B(2) TO F(22,4) 
VIBR .0, 0.00200 = B(2) TO F(22) 
VIBR .0, 0.00500 = F(22,3) TO F(21) 
VIBR .0, 0.00500 = F(22,2) TO F(21) 
VIBR .0, 0.00500 = F(22,2) TO F(22,3) 
VIBR .0, 0.00500 = F(22,4) TO F(21) 
VIBR .0, 0.00500 = F(22,4) TO F(22,3) 
VIBR .0, 0.00500 = F(22,4) TO F(22,2) 
VIBR .0, 0.00500 = F(22) TO F(21) 
VIBR .0, 0.00500 = F(22) TO F(22,3) 
VIBR .0, 0.00500 = F(22) TO F(22,2) 
VIBR .0, 0.00500 = F(22) TO F(22,4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
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_MSB113_compound2
_database_code_depnum_ccdc_archive 'CCDC 1510200'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
#==============================================================================
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.254 0.416 0.221 277 26 ' '
2 0.254 -0.084 0.279 277 26 ' '
3 -0.254 0.084 0.721 277 26 ' '
4 0.254 0.584 0.779 277 26 ' '
5 0.102 0.650 0.361 9 0 ' '
6 0.102 0.850 0.861 9 0 ' '
7 0.897 0.150 0.139 9 0 ' '
8 0.897 0.350 0.639 9 0 ' '
_platon_squeeze_details          
;
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
The asymmetric unit cell contain the CoL2 complex, one BF4 anion, one 
diethyl ether solvent molecule, and half of another diethyl ether solvent
molecule that is located about a special position. An additional region
of electron density was present, that appeared to correspond to disordered
partial occupancy diethyl ether and acetonitrile solvent molecules. It was not 
possible to model this satisfactorily despite several attempts and so 
PLATON-SQUEEZE was used to include this electron density in the refinement.

One t-butyl group was disordered, and this was refined over two positions
with restraints applied to the C-C bond lengths of this group. Restraints
were also applied to the bond lengths and angles of the diethyl ether 
solvent molecules and to the thermal and vibrational ellipsoid parameters
of the solvent molecules, several t-butyl groups and the BF4 anion.

C-H hydrogen atoms were  visible in the Fourier difference map and 
were initially refined with restraints on bond lengths and angles, after which 
the positions were used as the basis for a riding model. 
;

_cell_length_a                   16.6488(4)
_cell_length_b                   20.3208(6)
_cell_length_c                   28.7288(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.014(3)
_cell_angle_gamma                90
_cell_volume                     9695.6(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_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'
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'
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'
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'
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'

_cell_formula_units_Z            4

_chemical_formula_sum            'C98 H123 B Co F4 N14 O1.5'
_chemical_formula_moiety         'C92 H108 Co N14, 1.5(C4 H10 O), B F4'
_chemical_compound_source        synthesized
_chemical_formula_weight         1666.90

_cell_measurement_temperature    100
_cell_measurement_reflns_used    24866
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      29.2

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.42

_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3556
_exptl_absorpt_coefficient_mu    0.237

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1997)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            98773
_reflns_number_total             23829
_diffrn_reflns_av_R_equivalents  0.061

_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         29.747
_diffrn_measured_fraction_theta_max 0.862

_diffrn_reflns_theta_full        25.285
_diffrn_measured_fraction_theta_full 0.955

_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_reflns_limit_h_min              -22
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              39

_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      0.91

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.79
_refine_diff_density_max         1.74

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         17264
_refine_ls_number_restraints     190
_refine_ls_number_parameters     1114
_oxford_refine_ls_R_factor_ref   0.1028
_refine_ls_wR_factor_ref         0.2233
_refine_ls_goodness_of_fit_ref   0.9664
_refine_ls_shift/su_max          0.0010201
_refine_ls_shift/su_mean         0.0000213

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        17270
_refine_ls_R_factor_all          0.1029
_refine_ls_wR_factor_all         0.2234

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14146
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_gt          0.2103

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.109E+04 0.174E+04 0.107E+04 434. 100. 
;

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
C1 C 0.2168(3) 0.4145(2) 0.41541(17) 0.0354 1.0000 Uani . . . . . .
C2 C 0.1672(3) 0.4044(3) 0.37561(18) 0.0429 1.0000 Uani . . . . . .
C3 C 0.1468(3) 0.4541(3) 0.34443(18) 0.0439 1.0000 Uani . U . . . .
C4 C 0.1789(3) 0.5162(3) 0.35382(19) 0.0457 1.0000 Uani . . . . . .
C5 C 0.2295(3) 0.5275(2) 0.39345(18) 0.0364 1.0000 Uani . . . . . .
C6 C 0.2489(2) 0.4766(2) 0.42457(16) 0.0283 1.0000 Uani . . . . . .
C7 C 0.3017(2) 0.4901(2) 0.46831(17) 0.0320 1.0000 Uani . . . . . .
N8 N 0.3770(2) 0.45143(16) 0.47053(13) 0.0261 1.0000 Uani . . . . . .
N9 N 0.37874(19) 0.39388(17) 0.49220(12) 0.0250 1.0000 Uani . . . . . .
N10 N 0.45243(19) 0.37029(16) 0.48839(12) 0.0222 1.0000 Uani . . . . . .
C11 C 0.4472(2) 0.46558(19) 0.45287(15) 0.0247 1.0000 Uani . . . . . .
C12 C 0.4972(2) 0.4130(2) 0.46408(14) 0.0241 1.0000 Uani . . . . . .
C13 C 0.5818(2) 0.40277(19) 0.45775(14) 0.0234 1.0000 Uani . . . . . .
C14 C 0.6232(3) 0.4406(2) 0.42737(16) 0.0296 1.0000 Uani . . . . . .
C15 C 0.7066(3) 0.4337(2) 0.42308(17) 0.0335 1.0000 Uani . U . . . .
C16 C 0.7487(3) 0.3876(2) 0.45112(16) 0.0302 1.0000 Uani . . . . . .
C17 C 0.7085(2) 0.3479(2) 0.48141(15) 0.0264 1.0000 Uani . . . . . .
C18 C 0.6237(2) 0.35418(19) 0.48420(14) 0.0223 1.0000 Uani . . . . . .
N19 N 0.59553(18) 0.30970(15) 0.51443(12) 0.0202 1.0000 Uani . . . . . .
C20 C 0.6600(2) 0.27259(19) 0.53081(14) 0.0207 1.0000 Uani . . . . . .
C21 C 0.7325(2) 0.2947(2) 0.51313(14) 0.0241 1.0000 Uani . . . . . .
C22 C 0.8056(2) 0.2644(2) 0.52597(15) 0.0281 1.0000 Uani . . . . . .
C23 C 0.8081(2) 0.2114(2) 0.55664(16) 0.0277 1.0000 Uani . . . . . .
C24 C 0.7351(2) 0.1883(2) 0.57275(15) 0.0273 1.0000 Uani . . . . . .
C25 C 0.6614(2) 0.2173(2) 0.55945(14) 0.0233 1.0000 Uani . . . . . .
C26 C 0.5864(2) 0.1869(2) 0.57126(14) 0.0231 1.0000 Uani . . . . . .
C27 C 0.5726(2) 0.1311(2) 0.59673(14) 0.0256 1.0000 Uani . . . . . .
N28 N 0.51298(19) 0.20809(16) 0.55320(12) 0.0212 1.0000 Uani . . . . . .
N29 N 0.45497(19) 0.16815(16) 0.56590(12) 0.0234 1.0000 Uani . . . . . .
N30 N 0.4926(2) 0.12194(16) 0.59189(12) 0.0248 1.0000 Uani . . . . . .
C31 C 0.4436(2) 0.0722(2) 0.61413(16) 0.0280 1.0000 Uani . . . . . .
C32 C 0.4279(2) 0.0920(2) 0.66302(15) 0.0253 1.0000 Uani . . . . . .
C33 C 0.4669(3) 0.0602(2) 0.70139(15) 0.0275 1.0000 Uani . . . . . .
C34 C 0.4548(3) 0.0799(2) 0.74627(16) 0.0289 1.0000 Uani . . . . . .
C35 C 0.4032(2) 0.13218(19) 0.75543(16) 0.0269 1.0000 Uani . . . . . .
C36 C 0.3646(2) 0.1634(2) 0.71661(16) 0.0290 1.0000 Uani . . . . . .
C37 C 0.3763(2) 0.1440(2) 0.67146(16) 0.0289 1.0000 Uani . . . . . .
C38 C 0.0904(4) 0.4428(4) 0.3000(2) 0.0658 1.0000 Uani . U . . . .
C39 C 0.0156(5) 0.4782(7) 0.3042(4) 0.1520 1.0000 Uani . U . . . .
C40 C 0.1362(6) 0.4501(6) 0.2578(2) 0.1079 1.0000 Uani . U . . . .
C41 C 0.0614(6) 0.3692(5) 0.2960(3) 0.1134 1.0000 Uani . U . . . .
C42 C 0.3946(3) 0.1537(2) 0.80580(17) 0.0365 1.0000 Uani . . . . . .
C43 C 0.3285(4) 0.2058(3) 0.80976(19) 0.0467 1.0000 Uani . . . . . .
C44 C 0.4753(4) 0.1824(3) 0.8259(2) 0.0526 1.0000 Uani . . . . . .
C45 C 0.3756(4) 0.0943(3) 0.8365(2) 0.0509 1.0000 Uani . . . . . .
C46 C 0.7511(3) 0.4766(3) 0.3890(2) 0.0601 1.0000 Uani . U . . . .
C47 C 0.6946(4) 0.5130(3) 0.3546(2) 0.0557 1.0000 Uani . U . . . .
C48 C 0.7994(6) 0.5286(5) 0.4163(4) 0.1402 1.0000 Uani . U . . . .
C49 C 0.8042(6) 0.4340(5) 0.3613(3) 0.1307 1.0000 Uani . U . . . .
C50 C 0.8870(2) 0.1769(2) 0.57407(17) 0.0330 1.0000 Uani . . . . . .
C51 C 0.9576(3) 0.1977(3) 0.5455(2) 0.0481 1.0000 Uani . . . . . .
C52 C 0.8776(3) 0.1018(2) 0.5706(2) 0.0444 1.0000 Uani . . . . . .
C53 C 0.9059(3) 0.1944(3) 0.62526(19) 0.0459 1.0000 Uani . . . . . .
C101 C 0.7059(3) 0.3365(2) 0.67315(17) 0.0359 1.0000 Uani . . . . . .
C102 C 0.7690(3) 0.3056(3) 0.69857(18) 0.0432 1.0000 Uani . . . . . .
C103 C 0.7910(3) 0.3241(3) 0.74504(18) 0.0511 1.0000 Uani . U . . . .
C104 C 0.7476(3) 0.3726(3) 0.76397(17) 0.0500 1.0000 Uani . . . . . .
C105 C 0.6842(3) 0.4032(3) 0.73887(17) 0.0395 1.0000 Uani . . . . . .
C106 C 0.6621(2) 0.3855(2) 0.69333(15) 0.0298 1.0000 Uani . . . . . .
C107 C 0.5974(3) 0.4234(2) 0.66646(16) 0.0289 1.0000 Uani . . . . . .
N108 N 0.53719(19) 0.38349(17) 0.63886(12) 0.0241 1.0000 Uani . . . . . .
N109 N 0.55149(18) 0.36479(16) 0.59599(12) 0.0220 1.0000 Uani . . . . . .
N110 N 0.48613(18) 0.33257(15) 0.57950(11) 0.0192 1.0000 Uani . . . . . .
C111 C 0.4646(2) 0.3637(2) 0.65132(15) 0.0270 1.0000 Uani . . . . . .
C112 C 0.4309(2) 0.33114(19) 0.61221(14) 0.0232 1.0000 Uani . . . . . .
C113 C 0.3501(2) 0.30465(19) 0.60356(15) 0.0252 1.0000 Uani . . . . . .
C114 C 0.2936(2) 0.3080(2) 0.63693(16) 0.0269 1.0000 Uani . . . . . .
C115 C 0.2139(3) 0.2867(2) 0.62830(17) 0.0307 1.0000 Uani . . . . . .
C116 C 0.1913(2) 0.2616(2) 0.58369(16) 0.0297 1.0000 Uani . . . . . .
C117 C 0.2457(2) 0.2563(2) 0.54992(16) 0.0288 1.0000 Uani . . . . . .
C118 C 0.3267(2) 0.27757(19) 0.55939(15) 0.0240 1.0000 Uani . . . . . .
N119 N 0.37261(18) 0.26664(16) 0.52277(12) 0.0214 1.0000 Uani . . . . . .
C120 C 0.3231(2) 0.2365(2) 0.48903(14) 0.0234 1.0000 Uani . . . . . .
C121 C 0.2438(2) 0.2296(2) 0.50314(15) 0.0280 1.0000 Uani . . . . . .
C122 C 0.1846(3) 0.1992(2) 0.47327(17) 0.0349 1.0000 Uani . . . . . .
C123 C 0.2034(3) 0.1742(3) 0.43068(16) 0.0387 1.0000 Uani . . . . . .
C124 C 0.2826(3) 0.1798(2) 0.41814(16) 0.0340 1.0000 Uani . . . . . .
C125 C 0.3435(3) 0.2092(2) 0.44670(15) 0.0277 1.0000 Uani . . . . . .
C126 C 0.4264(2) 0.2100(2) 0.43405(14) 0.0239 1.0000 Uani . . . . . .
C127 C 0.4619(3) 0.1822(2) 0.39717(15) 0.0273 1.0000 Uani . . . . . .
N128 N 0.48646(18) 0.24177(15) 0.46036(11) 0.0196 1.0000 Uani . . . . . .
N129 N 0.5560(2) 0.23499(16) 0.44075(12) 0.0241 1.0000 Uani . . . . . .
N130 N 0.5398(2) 0.19913(16) 0.40277(12) 0.0250 1.0000 Uani . . . . . .
C131 C 0.6041(3) 0.1881(2) 0.37105(15) 0.0281 1.0000 Uani . . . . . .
C132 C 0.6619(2) 0.1341(2) 0.38625(14) 0.0251 1.0000 Uani . . . . . .
C133 C 0.6595(2) 0.0747(2) 0.36278(15) 0.0246 1.0000 Uani . . . . . .
C134 C 0.7168(2) 0.0265(2) 0.37336(15) 0.0272 1.0000 Uani . . . . . .
C135 C 0.7778(2) 0.0355(2) 0.40842(15) 0.0266 1.0000 Uani . . . . . .
C136 C 0.7784(3) 0.0946(2) 0.43261(17) 0.0340 1.0000 Uani . . . . . .
C137 C 0.7219(3) 0.1433(2) 0.42168(16) 0.0323 1.0000 Uani . . . . . .
C138 C 0.8609(3) 0.2911(4) 0.7738(2) 0.0701 1.0000 Uani D U . . . .
C139 C 0.8820(7) 0.3240(8) 0.8208(3) 0.1090 0.6500 Uani D U . . 3 .
C140 C 0.9382(4) 0.2985(6) 0.7484(3) 0.0592 0.6500 Uani D U . . 3 .
C141 C 0.8444(7) 0.2192(5) 0.7783(5) 0.1024 0.6500 Uani D U . . 3 .
C142 C 0.8422(3) -0.0181(2) 0.41775(17) 0.0337 1.0000 Uani . . . . . .
C143 C 0.9000(3) -0.0031(3) 0.45902(19) 0.0456 1.0000 Uani . . . . . .
C144 C 0.8891(3) -0.0251(3) 0.3741(2) 0.0486 1.0000 Uani . . . . . .
C145 C 0.8005(3) -0.0842(2) 0.4267(2) 0.0490 1.0000 Uani . . . . . .
C146 C 0.1523(3) 0.2887(2) 0.66575(17) 0.0341 1.0000 Uani . . . . . .
C147 C 0.1853(3) 0.3220(3) 0.71066(18) 0.0438 1.0000 Uani . . . . . .
C148 C 0.0763(3) 0.3261(2) 0.6464(2) 0.0409 1.0000 Uani . . . . . .
C149 C 0.1291(3) 0.2178(2) 0.67738(19) 0.0376 1.0000 Uani . . . . . .
C150 C 0.1409(3) 0.1394(3) 0.39670(19) 0.0549 1.0000 Uani . . . . . .
C151 C 0.0607(4) 0.1320(5) 0.4170(2) 0.0917 1.0000 Uani . . . . . .
C152 C 0.1341(3) 0.1750(4) 0.35100(19) 0.0582 1.0000 Uani . . . . . .
C153 C 0.1708(5) 0.0684(4) 0.3876(3) 0.0986 1.0000 Uani . . . . . .
C201 C 0.9474(5) 0.4262(4) 0.5566(3) 0.0835 1.0000 Uani D U . . . .
C202 C 1.0065(4) 0.4043(4) 0.5232(2) 0.0716 1.0000 Uani D U . . . .
O203 O 0.9636(2) 0.3661(2) 0.48810(15) 0.0649 1.0000 Uani D U . . . .
C204 C 1.0171(4) 0.3436(4) 0.4556(2) 0.0801 1.0000 Uani D U . . . .
C205 C 0.9682(6) 0.3051(5) 0.4187(3) 0.1116 1.0000 Uani D U . . . .
C211 C 0.3577(4) -0.0021(5) 0.4849(3) 0.0929 1.0000 Uani D U . . . .
C212 C 0.4325(5) 0.0341(5) 0.4765(5) 0.0764 0.5000 Uani D U . . 1 .
O213 O 0.5000 0.0000 0.5000 0.0692 1.0000 Uani DS U . . . .
Co1 Co 0.48414(3) 0.28805(3) 0.519412(19) 0.0202 1.0000 Uani . . . . . .
F11 F 0.4124(4) 0.0826(2) 0.31506(14) 0.1240 1.0000 Uani . U . . . .
F14 F 0.4344(3) 0.05427(17) 0.24283(12) 0.0874 1.0000 Uani . U . . . .
F13 F 0.3742(3) 0.1458(3) 0.25143(18) 0.1237 1.0000 Uani . U . . . .
B1 B 0.4271(4) 0.1060(3) 0.2732(2) 0.0468 1.0000 Uani . U . . . .
F12 F 0.4952(3) 0.1406(3) 0.27846(19) 0.1213 1.0000 Uani . U . . . .
C214 C 0.4292(6) -0.0360(5) 0.5087(4) 0.0786 0.5000 Uani D . . . 2 .
C240 C 0.8944(14) 0.2343(10) 0.7464(7) 0.0884 0.3500 Uani D U . . 4 .
C241 C 0.8254(10) 0.2643(10) 0.8184(5) 0.0625 0.3500 Uani D U . . 4 .
C239 C 0.9271(9) 0.3413(9) 0.7821(8) 0.0876 0.3500 Uani D U . . 4 .
H11 H 0.2283 0.3806 0.4363 0.0412 1.0000 Uiso R . . . . .
H21 H 0.1461 0.3627 0.3697 0.0533 1.0000 Uiso R . . . . .
H41 H 0.1678 0.5509 0.3329 0.0531 1.0000 Uiso R . . . . .
H51 H 0.2504 0.5700 0.3994 0.0430 1.0000 Uiso R . . . . .
H71 H 0.3162 0.5358 0.4704 0.0370 1.0000 Uiso R . . . . .
H72 H 0.2728 0.4783 0.4949 0.0368 1.0000 Uiso R . . . . .
H111 H 0.4596 0.5029 0.4363 0.0315 1.0000 Uiso R . . . . .
H141 H 0.5952 0.4723 0.4084 0.0339 1.0000 Uiso R . . . . .
H161 H 0.8039 0.3830 0.4494 0.0375 1.0000 Uiso R . . . . .
H221 H 0.8535 0.2807 0.5141 0.0329 1.0000 Uiso R . . . . .
H241 H 0.7363 0.1520 0.5921 0.0342 1.0000 Uiso R . . . . .
H271 H 0.6099 0.1056 0.6143 0.0304 1.0000 Uiso R . . . . .
H311 H 0.4722 0.0301 0.6142 0.0330 1.0000 Uiso R . . . . .
H312 H 0.3922 0.0682 0.5954 0.0334 1.0000 Uiso R . . . . .
H331 H 0.5020 0.0254 0.6965 0.0326 1.0000 Uiso R . . . . .
H341 H 0.4808 0.0583 0.7716 0.0353 1.0000 Uiso R . . . . .
H361 H 0.3295 0.1988 0.7217 0.0347 1.0000 Uiso R . . . . .
H371 H 0.3486 0.1660 0.6462 0.0342 1.0000 Uiso R . . . . .
H392 H -0.0231 0.4650 0.2792 0.2120 1.0000 Uiso R . . . . .
H393 H 0.0277 0.5248 0.3017 0.2122 1.0000 Uiso R . . . . .
H391 H -0.0046 0.4681 0.3344 0.2121 1.0000 Uiso R . . . . .
H403 H 0.0987 0.4472 0.2302 0.1522 1.0000 Uiso R . . . . .
H401 H 0.1609 0.4935 0.2596 0.1521 1.0000 Uiso R . . . . .
H402 H 0.1769 0.4162 0.2568 0.1520 1.0000 Uiso R . . . . .
H411 H 0.0253 0.3632 0.2682 0.1619 1.0000 Uiso R . . . . .
H413 H 0.0341 0.3573 0.3238 0.1619 1.0000 Uiso R . . . . .
H412 H 0.1096 0.3427 0.2939 0.1621 1.0000 Uiso R . . . . .
H432 H 0.3232 0.2151 0.8424 0.0708 1.0000 Uiso R . . . . .
H431 H 0.3418 0.2455 0.7935 0.0712 1.0000 Uiso R . . . . .
H433 H 0.2789 0.1873 0.7961 0.0710 1.0000 Uiso R . . . . .
H442 H 0.4741 0.1914 0.8584 0.0789 1.0000 Uiso R . . . . .
H443 H 0.5185 0.1517 0.8223 0.0788 1.0000 Uiso R . . . . .
H441 H 0.4872 0.2228 0.8099 0.0790 1.0000 Uiso R . . . . .
H453 H 0.3691 0.1087 0.8683 0.0746 1.0000 Uiso R . . . . .
H451 H 0.4186 0.0621 0.8364 0.0751 1.0000 Uiso R . . . . .
H452 H 0.3252 0.0744 0.8239 0.0753 1.0000 Uiso R . . . . .
H471 H 0.7244 0.5387 0.3335 0.0839 1.0000 Uiso R . . . . .
H473 H 0.6587 0.5417 0.3697 0.0841 1.0000 Uiso R . . . . .
H472 H 0.6624 0.4822 0.3365 0.0843 1.0000 Uiso R . . . . .
H482 H 0.8163 0.5611 0.3945 0.1950 1.0000 Uiso R . . . . .
H481 H 0.8465 0.5069 0.4314 0.1950 1.0000 Uiso R . . . . .
H483 H 0.7648 0.5481 0.4384 0.1951 1.0000 Uiso R . . . . .
H492 H 0.8246 0.4594 0.3364 0.1819 1.0000 Uiso R . . . . .
H493 H 0.8491 0.4179 0.3813 0.1820 1.0000 Uiso R . . . . .
H491 H 0.7723 0.3976 0.3482 0.1820 1.0000 Uiso R . . . . .
H513 H 1.0058 0.1759 0.5580 0.0709 1.0000 Uiso R . . . . .
H511 H 0.9653 0.2446 0.5475 0.0710 1.0000 Uiso R . . . . .
H512 H 0.9455 0.1848 0.5131 0.0705 1.0000 Uiso R . . . . .
H521 H 0.9276 0.0815 0.5819 0.0675 1.0000 Uiso R . . . . .
H523 H 0.8350 0.0878 0.5894 0.0672 1.0000 Uiso R . . . . .
H522 H 0.8645 0.0894 0.5386 0.0668 1.0000 Uiso R . . . . .
H532 H 0.9529 0.1711 0.6375 0.0693 1.0000 Uiso R . . . . .
H531 H 0.9156 0.2411 0.6273 0.0691 1.0000 Uiso R . . . . .
H533 H 0.8606 0.1834 0.6431 0.0687 1.0000 Uiso R . . . . .
H1011 H 0.6920 0.3230 0.6422 0.0421 1.0000 Uiso R . . . . .
H1021 H 0.7975 0.2720 0.6846 0.0489 1.0000 Uiso R . . . . .
H1041 H 0.7619 0.3858 0.7949 0.0591 1.0000 Uiso R . . . . .
H1051 H 0.6558 0.4357 0.7534 0.0460 1.0000 Uiso R . . . . .
H1071 H 0.5680 0.4497 0.6885 0.0342 1.0000 Uiso R . . . . .
H1072 H 0.6234 0.4520 0.6445 0.0343 1.0000 Uiso R . . . . .
H1111 H 0.4427 0.3712 0.6799 0.0310 1.0000 Uiso R . . . . .
H1141 H 0.3086 0.3236 0.6665 0.0322 1.0000 Uiso R . . . . .
H1161 H 0.1383 0.2481 0.5767 0.0340 1.0000 Uiso R . . . . .
H1221 H 0.1325 0.1961 0.4831 0.0413 1.0000 Uiso R . . . . .
H1241 H 0.2959 0.1620 0.3888 0.0399 1.0000 Uiso R . . . . .
H1271 H 0.4376 0.1574 0.3727 0.0329 1.0000 Uiso R . . . . .
H1312 H 0.6341 0.2289 0.3695 0.0342 1.0000 Uiso R . . . . .
H1311 H 0.5791 0.1772 0.3408 0.0341 1.0000 Uiso R . . . . .
H1331 H 0.6190 0.0672 0.3394 0.0298 1.0000 Uiso R . . . . .
H1341 H 0.7147 -0.0131 0.3571 0.0312 1.0000 Uiso R . . . . .
H1361 H 0.8180 0.1013 0.4571 0.0403 1.0000 Uiso R . . . . .
H1371 H 0.7233 0.1833 0.4378 0.0381 1.0000 Uiso R . . . . .
H1431 H 0.9382 -0.0386 0.4639 0.0661 1.0000 Uiso R . . . . .
H1433 H 0.9294 0.0370 0.4532 0.0657 1.0000 Uiso R . . . . .
H1432 H 0.8717 0.0025 0.4872 0.0659 1.0000 Uiso R . . . . .
H1442 H 0.9279 -0.0607 0.3784 0.0721 1.0000 Uiso R . . . . .
H1441 H 0.9182 0.0152 0.3693 0.0721 1.0000 Uiso R . . . . .
H1443 H 0.8522 -0.0339 0.3473 0.0719 1.0000 Uiso R . . . . .
H1452 H 0.8414 -0.1187 0.4309 0.0722 1.0000 Uiso R . . . . .
H1453 H 0.7706 -0.0822 0.4545 0.0721 1.0000 Uiso R . . . . .
H1451 H 0.7641 -0.0948 0.4003 0.0720 1.0000 Uiso R . . . . .
H1473 H 0.1437 0.3230 0.7321 0.0624 1.0000 Uiso R . . . . .
H1471 H 0.2306 0.2969 0.7245 0.0634 1.0000 Uiso R . . . . .
H1472 H 0.2020 0.3671 0.7046 0.0632 1.0000 Uiso R . . . . .
H1481 H 0.0405 0.3290 0.6708 0.0615 1.0000 Uiso R . . . . .
H1483 H 0.0911 0.3700 0.6377 0.0620 1.0000 Uiso R . . . . .
H1482 H 0.0501 0.3036 0.6196 0.0617 1.0000 Uiso R . . . . .
H1492 H 0.0899 0.2196 0.7000 0.0560 1.0000 Uiso R . . . . .
H1491 H 0.1758 0.1953 0.6913 0.0559 1.0000 Uiso R . . . . .
H1493 H 0.1080 0.1939 0.6498 0.0560 1.0000 Uiso R . . . . .
H1512 H 0.0243 0.1073 0.3958 0.1259 1.0000 Uiso R . . . . .
H1513 H 0.0670 0.1091 0.4471 0.1261 1.0000 Uiso R . . . . .
H1511 H 0.0375 0.1761 0.4209 0.1257 1.0000 Uiso R . . . . .
H1523 H 0.0925 0.1545 0.3310 0.0840 1.0000 Uiso R . . . . .
H1521 H 0.1200 0.2209 0.3564 0.0840 1.0000 Uiso R . . . . .
H1522 H 0.1850 0.1721 0.3366 0.0842 1.0000 Uiso R . . . . .
H1531 H 0.1297 0.0457 0.3687 0.1488 1.0000 Uiso R . . . . .
H1533 H 0.1797 0.0463 0.4176 0.1492 1.0000 Uiso R . . . . .
H1532 H 0.2204 0.0712 0.3720 0.1492 1.0000 Uiso R . . . . .
H2012 H 0.9745 0.4534 0.5811 0.1212 1.0000 Uiso R . . . . .
H2011 H 0.9233 0.3866 0.5704 0.1211 1.0000 Uiso R . . . . .
H2013 H 0.9056 0.4514 0.5385 0.1211 1.0000 Uiso R . . . . .
H2021 H 1.0505 0.3779 0.5387 0.0833 1.0000 Uiso R . . . . .
H2022 H 1.0297 0.4428 0.5080 0.0833 1.0000 Uiso R . . . . .
H2041 H 1.0585 0.3148 0.4717 0.0911 1.0000 Uiso R . . . . .
H2042 H 1.0438 0.3817 0.4425 0.0913 1.0000 Uiso R . . . . .
H2052 H 1.0041 0.2834 0.3981 0.1623 1.0000 Uiso R . . . . .
H2053 H 0.9365 0.2721 0.4336 0.1620 1.0000 Uiso R . . . . .
H2051 H 0.9320 0.3345 0.4007 0.1621 1.0000 Uiso R . . . . .
H2122 H 0.4283 0.0781 0.4891 0.0901 0.5000 Uiso R . . . 1 .
H2121 H 0.4397 0.0368 0.4433 0.0901 0.5000 Uiso R . . . 1 .
H2142 H 0.4229 -0.0377 0.5420 0.1030 0.5000 Uiso R . . . 2 .
H2141 H 0.4335 -0.0803 0.4966 0.1030 0.5000 Uiso R . . . 2 .
H2111 H 0.3130 0.0201 0.4697 0.1068 0.5000 Uiso R . . . 1 .
H2112 H 0.3510 -0.0044 0.5175 0.1068 0.5000 Uiso R . . . 1 .
H2113 H 0.3611 -0.0454 0.4727 0.1068 0.5000 Uiso R . . . 1 .
H2114 H 0.3095 -0.0261 0.4904 0.1068 0.5000 Uiso . . . . 2 .
H2115 H 0.3531 0.0412 0.4961 0.1068 0.5000 Uiso . . . . 2 .
H2116 H 0.3631 -0.0013 0.4520 0.1068 0.5000 Uiso . . . . 2 .
H1391 H 0.9255 0.3016 0.8371 0.0986 0.6500 Uiso R . . . 3 .
H1392 H 0.8975 0.3679 0.8147 0.0986 0.6500 Uiso R . . . 3 .
H1393 H 0.8368 0.3242 0.8392 0.0986 0.6500 Uiso R . . . 3 .
H1401 H 0.9822 0.2782 0.7658 0.0544 0.6500 Uiso R . . . 3 .
H1402 H 0.9493 0.3439 0.7447 0.0544 0.6500 Uiso R . . . 3 .
H1403 H 0.9307 0.2782 0.7186 0.0544 0.6500 Uiso R . . . 3 .
H1411 H 0.8874 0.1981 0.7960 0.0986 0.6500 Uiso R . . . 3 .
H1412 H 0.7959 0.2134 0.7933 0.0986 0.6500 Uiso R . . . 3 .
H1413 H 0.8385 0.2003 0.7480 0.0986 0.6500 Uiso R . . . 3 .
H2401 H 0.9377 0.2142 0.7644 0.1373 0.3500 Uiso R . . . 4 .
H2402 H 0.9121 0.2474 0.7170 0.1373 0.3500 Uiso R . . . 4 .
H2403 H 0.8514 0.2038 0.7416 0.1373 0.3500 Uiso R . . . 4 .
H2411 H 0.8667 0.2432 0.8373 0.1138 0.3500 Uiso R . . . 4 .
H2412 H 0.8038 0.2997 0.8352 0.1138 0.3500 Uiso R . . . 4 .
H2413 H 0.7839 0.2335 0.8100 0.1138 0.3500 Uiso R . . . 4 .
H2391 H 0.9724 0.3234 0.7997 0.1399 0.3500 Uiso R . . . 4 .
H2392 H 0.9086 0.3792 0.7976 0.1399 0.3500 Uiso R . . . 4 .
H2393 H 0.9421 0.3533 0.7520 0.1399 0.3500 Uiso R . . . 4 .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.232(5)

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
C1 . C2 . 1.378(7) yes
C1 . C6 . 1.389(6) yes
C1 . H11 . 0.925 no
C2 . C3 . 1.376(8) yes
C2 . H21 . 0.928 no
C3 . C4 . 1.390(8) yes
C3 . C38 . 1.547(7) yes
C4 . C5 . 1.387(7) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.389(6) yes
C5 . H51 . 0.943 no
C6 . C7 . 1.507(6) yes
C7 . N8 . 1.477(5) yes
C7 . H71 . 0.961 no
C7 . H72 . 0.960 no
N8 . N9 . 1.324(5) yes
N8 . C11 . 1.338(5) yes
N9 . N10 . 1.329(5) yes
N10 . C12 . 1.367(5) yes
N10 . Co1 . 1.949(3) yes
C11 . C12 . 1.379(6) yes
C11 . H111 . 0.926 no
C12 . C13 . 1.448(6) yes
C13 . C14 . 1.383(6) yes
C13 . C18 . 1.402(6) yes
C14 . C15 . 1.408(6) yes
C14 . H141 . 0.945 no
C15 . C16 . 1.392(6) yes
C15 . C46 . 1.539(7) yes
C16 . C17 . 1.393(6) yes
C16 . H161 . 0.928 no
C17 . C18 . 1.424(5) yes
C17 . C21 . 1.453(6) yes
C18 . N19 . 1.359(5) yes
N19 . C20 . 1.368(5) yes
N19 . Co1 . 1.921(3) yes
C20 . C21 . 1.416(5) yes
C20 . C25 . 1.392(6) yes
C21 . C22 . 1.390(6) yes
C22 . C23 . 1.390(6) yes
C22 . H221 . 0.949 no
C23 . C24 . 1.410(6) yes
C23 . C50 . 1.542(5) yes
C24 . C25 . 1.391(6) yes
C24 . H241 . 0.923 no
C25 . C26 . 1.455(6) yes
C26 . C27 . 1.378(6) yes
C26 . N28 . 1.363(5) yes
C27 . N30 . 1.342(5) yes
C27 . H271 . 0.931 no
N28 . N29 . 1.332(5) yes
N28 . Co1 . 1.936(3) yes
N29 . N30 . 1.329(5) yes
N30 . C31 . 1.473(5) yes
C31 . C32 . 1.502(6) yes
C31 . H311 . 0.979 no
C31 . H312 . 0.983 no
C32 . C33 . 1.398(6) yes
C32 . C37 . 1.394(6) yes
C33 . C34 . 1.379(6) yes
C33 . H331 . 0.933 no
C34 . C35 . 1.403(6) yes
C34 . H341 . 0.929 no
C35 . C36 . 1.400(6) yes
C35 . C42 . 1.528(6) yes
C36 . C37 . 1.382(6) yes
C36 . H361 . 0.944 no
C37 . H371 . 0.945 no
C38 . C39 . 1.450(11) yes
C38 . C40 . 1.485(9) yes
C38 . C41 . 1.574(12) yes
C39 . H392 . 0.968 no
C39 . H393 . 0.973 no
C39 . H391 . 0.973 no
C40 . H403 . 0.975 no
C40 . H401 . 0.973 no
C40 . H402 . 0.970 no
C41 . H411 . 0.974 no
C41 . H413 . 0.977 no
C41 . H412 . 0.971 no
C42 . C43 . 1.537(7) yes
C42 . C44 . 1.540(7) yes
C42 . C45 . 1.540(7) yes
C43 . H432 . 0.967 no
C43 . H431 . 0.965 no
C43 . H433 . 0.966 no
C44 . H442 . 0.953 no
C44 . H443 . 0.965 no
C44 . H441 . 0.969 no
C45 . H453 . 0.971 no
C45 . H451 . 0.969 no
C45 . H452 . 0.978 no
C46 . C47 . 1.510(8) yes
C46 . C48 . 1.512(11) yes
C46 . C49 . 1.505(10) yes
C47 . H471 . 0.963 no
C47 . H473 . 0.961 no
C47 . H472 . 0.956 no
C48 . H482 . 0.966 no
C48 . H481 . 0.975 no
C48 . H483 . 0.974 no
C49 . H492 . 0.962 no
C49 . H493 . 0.968 no
C49 . H491 . 0.971 no
C50 . C51 . 1.540(7) yes
C50 . C52 . 1.537(7) yes
C50 . C53 . 1.524(7) yes
C51 . H513 . 0.963 no
C51 . H511 . 0.964 no
C51 . H512 . 0.974 no
C52 . H521 . 0.964 no
C52 . H523 . 0.965 no
C52 . H522 . 0.965 no
C53 . H532 . 0.960 no
C53 . H531 . 0.963 no
C53 . H533 . 0.967 no
C101 . C102 . 1.386(7) yes
C101 . C106 . 1.385(6) yes
C101 . H1011 . 0.943 no
C102 . C103 . 1.411(7) yes
C102 . H1021 . 0.940 no
C103 . C104 . 1.358(8) yes
C103 . C138 . 1.533(7) yes
C104 . C105 . 1.383(7) yes
C104 . H1041 . 0.943 no
C105 . C106 . 1.382(6) yes
C105 . H1051 . 0.928 no
C106 . C107 . 1.495(6) yes
C107 . N108 . 1.477(5) yes
C107 . H1071 . 0.983 no
C107 . H1072 . 0.981 no
N108 . N109 . 1.326(5) yes
N108 . C111 . 1.345(5) yes
N109 . N110 . 1.328(4) yes
N110 . C112 . 1.360(5) yes
N110 . Co1 . 1.947(3) yes
C111 . C112 . 1.388(6) yes
C111 . H1111 . 0.935 no
C112 . C113 . 1.454(5) yes
C113 . C114 . 1.392(6) yes
C113 . C118 . 1.413(6) yes
C114 . C115 . 1.401(6) yes
C114 . H1141 . 0.924 no
C115 . C116 . 1.406(7) yes
C115 . C146 . 1.537(6) yes
C116 . C117 . 1.377(6) yes
C116 . H1161 . 0.932 no
C117 . C118 . 1.424(5) yes
C117 . C121 . 1.448(6) yes
C118 . N119 . 1.361(5) yes
N119 . C120 . 1.373(5) yes
N119 . Co1 . 1.916(3) yes
C120 . C121 . 1.413(6) yes
C120 . C125 . 1.400(6) yes
C121 . C122 . 1.405(6) yes
C122 . C123 . 1.381(7) yes
C122 . H1221 . 0.932 no
C123 . C124 . 1.396(6) yes
C123 . C150 . 1.546(6) yes
C124 . C125 . 1.394(6) yes
C124 . H1241 . 0.957 no
C125 . C126 . 1.452(6) yes
C126 . C127 . 1.369(6) yes
C126 . N128 . 1.371(5) yes
C127 . N130 . 1.341(5) yes
C127 . H1271 . 0.934 no
N128 . N129 . 1.329(5) yes
N128 . Co1 . 1.943(3) yes
N129 . N130 . 1.324(5) yes
N130 . C131 . 1.470(5) yes
C131 . C132 . 1.505(6) yes
C131 . H1312 . 0.971 no
C131 . H1311 . 0.964 no
C132 . C133 . 1.382(6) yes
C132 . C137 . 1.388(6) yes
C133 . C134 . 1.387(6) yes
C133 . H1331 . 0.929 no
C134 . C135 . 1.391(6) yes
C134 . H1341 . 0.930 no
C135 . C136 . 1.387(6) yes
C135 . C142 . 1.540(6) yes
C136 . C137 . 1.385(6) yes
C136 . H1361 . 0.941 no
C137 . H1371 . 0.935 no
C138 . C139 . 1.525(8) yes
C138 . C140 . 1.530(7) yes
C138 . C141 . 1.496(8) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C142 . C143 . 1.505(7) yes
C142 . C144 . 1.529(7) yes
C142 . C145 . 1.542(7) yes
C143 . H1431 . 0.965 no
C143 . H1433 . 0.970 no
C143 . H1432 . 0.972 no
C144 . H1442 . 0.971 no
C144 . H1441 . 0.968 no
C144 . H1443 . 0.968 no
C145 . H1452 . 0.979 no
C145 . H1453 . 0.971 no
C145 . H1451 . 0.962 no
C146 . C147 . 1.524(7) yes
C146 . C148 . 1.546(6) yes
C146 . C149 . 1.536(6) yes
C147 . H1473 . 0.960 no
C147 . H1471 . 0.971 no
C147 . H1472 . 0.978 no
C148 . H1481 . 0.954 no
C148 . H1483 . 0.964 no
C148 . H1482 . 0.972 no
C149 . H1492 . 0.953 no
C149 . H1491 . 0.965 no
C149 . H1493 . 0.973 no
C150 . C151 . 1.503(9) yes
C150 . C152 . 1.497(8) yes
C150 . C153 . 1.553(11) yes
C151 . H1512 . 0.970 no
C151 . H1513 . 0.980 no
C151 . H1511 . 0.985 no
C152 . H1523 . 0.963 no
C152 . H1521 . 0.976 no
C152 . H1522 . 0.971 no
C153 . H1531 . 0.961 no
C153 . H1533 . 0.973 no
C153 . H1532 . 0.969 no
C201 . C202 . 1.490(7) yes
C201 . H2012 . 0.979 no
C201 . H2011 . 0.995 no
C201 . H2013 . 0.983 no
C202 . O203 . 1.425(6) yes
C202 . H2021 . 0.988 no
C202 . H2022 . 0.989 no
O203 . C204 . 1.410(6) yes
C204 . C205 . 1.510(8) yes
C204 . H2041 . 0.993 no
C204 . H2042 . 0.981 no
C205 . H2052 . 0.974 no
C205 . H2053 . 0.971 no
C205 . H2051 . 0.972 no
C211 . C212 . 1.481(8) yes
C211 . H2111 . 0.950 no
C211 . H2112 . 0.950 no
C211 . H2113 . 0.950 no
C212 . O213 . 1.446(8) yes
C212 . H2122 . 0.969 no
C212 . H2121 . 0.973 no
F11 . B1 . 1.331(7) yes
F14 . B1 . 1.378(7) yes
F13 . B1 . 1.321(7) yes
B1 . F12 . 1.334(8) yes
C214 . H2142 . 0.971 no
C214 . H2141 . 0.970 no
C240 . H2401 . 0.950 no
C240 . H2402 . 0.950 no
C240 . H2403 . 0.950 no
C241 . H2411 . 0.950 no
C241 . H2412 . 0.950 no
C241 . H2413 . 0.950 no
C239 . H2391 . 0.950 no
C239 . H2392 . 0.950 no
C239 . H2393 . 0.950 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
C2 . C1 . C6 . 119.5(5) yes
C2 . C1 . H11 . 120.8 no
C6 . C1 . H11 . 119.6 no
C1 . C2 . C3 . 122.5(5) yes
C1 . C2 . H21 . 119.0 no
C3 . C2 . H21 . 118.5 no
C2 . C3 . C4 . 117.7(5) yes
C2 . C3 . C38 . 122.4(5) yes
C4 . C3 . C38 . 119.9(5) yes
C3 . C4 . C5 . 120.9(5) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 118.9 no
C4 . C5 . C6 . 120.4(5) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C1 . 119.0(4) yes
C5 . C6 . C7 . 119.8(4) yes
C1 . C6 . C7 . 121.1(4) yes
C6 . C7 . N8 . 112.5(4) yes
C6 . C7 . H71 . 110.9 no
N8 . C7 . H71 . 107.6 no
C6 . C7 . H72 . 108.8 no
N8 . C7 . H72 . 107.7 no
H71 . C7 . H72 . 109.3 no
C7 . N8 . N9 . 118.7(3) yes
C7 . N8 . C11 . 129.1(4) yes
N9 . N8 . C11 . 112.2(3) yes
N8 . N9 . N10 . 105.6(3) yes
N9 . N10 . C12 . 110.7(3) yes
N9 . N10 . Co1 . 119.6(3) yes
C12 . N10 . Co1 . 129.6(3) yes
N8 . C11 . C12 . 105.9(4) yes
N8 . C11 . H111 . 127.1 no
C12 . C11 . H111 . 127.0 no
C11 . C12 . N10 . 105.6(3) yes
C11 . C12 . C13 . 131.2(4) yes
N10 . C12 . C13 . 122.9(4) yes
C12 . C13 . C14 . 122.1(4) yes
C12 . C13 . C18 . 119.0(4) yes
C14 . C13 . C18 . 118.9(4) yes
C13 . C14 . C15 . 122.5(4) yes
C13 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 117.9 no
C14 . C15 . C16 . 118.5(4) yes
C14 . C15 . C46 . 121.3(4) yes
C16 . C15 . C46 . 120.2(4) yes
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 120.4(4) yes
C16 . C17 . C21 . 134.4(4) yes
C18 . C17 . C21 . 105.2(4) yes
C17 . C18 . C13 . 119.3(4) yes
C17 . C18 . N19 . 111.4(3) yes
C13 . C18 . N19 . 129.3(4) yes
C18 . N19 . C20 . 106.8(3) yes
C18 . N19 . Co1 . 125.3(3) yes
C20 . N19 . Co1 . 125.9(3) yes
N19 . C20 . C21 . 111.7(3) yes
N19 . C20 . C25 . 129.0(3) yes
C21 . C20 . C25 . 119.2(4) yes
C17 . C21 . C20 . 104.9(3) yes
C17 . C21 . C22 . 134.0(4) yes
C20 . C21 . C22 . 121.1(4) yes
C21 . C22 . C23 . 119.8(4) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 118.6(4) yes
C22 . C23 . C50 . 123.0(4) yes
C24 . C23 . C50 . 118.4(4) yes
C23 . C24 . C25 . 122.1(4) yes
C23 . C24 . H241 . 118.8 no
C25 . C24 . H241 . 119.0 no
C20 . C25 . C24 . 118.9(4) yes
C20 . C25 . C26 . 120.1(3) yes
C24 . C25 . C26 . 120.8(4) yes
C25 . C26 . C27 . 130.6(4) yes
C25 . C26 . N28 . 122.6(4) yes
C27 . C26 . N28 . 106.5(3) yes
C26 . C27 . N30 . 105.0(3) yes
C26 . C27 . H271 . 128.2 no
N30 . C27 . H271 . 126.7 no
C26 . N28 . N29 . 110.6(3) yes
C26 . N28 . Co1 . 129.8(3) yes
N29 . N28 . Co1 . 119.3(2) yes
N28 . N29 . N30 . 105.2(3) yes
C27 . N30 . N29 . 112.7(3) yes
C27 . N30 . C31 . 128.7(3) yes
N29 . N30 . C31 . 118.4(3) yes
N30 . C31 . C32 . 111.0(3) yes
N30 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 110.4 no
N30 . C31 . H312 . 107.9 no
C32 . C31 . H312 . 109.4 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 120.7(4) yes
C31 . C32 . C37 . 121.1(4) yes
C33 . C32 . C37 . 118.2(4) yes
C32 . C33 . C34 . 120.8(4) yes
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 121.8(4) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 117.9 no
C34 . C35 . C36 . 116.5(4) yes
C34 . C35 . C42 . 119.6(4) yes
C36 . C35 . C42 . 123.9(4) yes
C35 . C36 . C37 . 122.1(4) yes
C35 . C36 . H361 . 118.4 no
C37 . C36 . H361 . 119.5 no
C32 . C37 . C36 . 120.6(4) yes
C32 . C37 . H371 . 119.9 no
C36 . C37 . H371 . 119.5 no
C3 . C38 . C39 . 109.5(6) yes
C3 . C38 . C40 . 110.0(5) yes
C39 . C38 . C40 . 120.7(8) yes
C3 . C38 . C41 . 111.6(6) yes
C39 . C38 . C41 . 102.5(8) yes
C40 . C38 . C41 . 102.0(7) yes
C38 . C39 . H392 . 109.3 no
C38 . C39 . H393 . 107.1 no
H392 . C39 . H393 . 110.2 no
C38 . C39 . H391 . 108.7 no
H392 . C39 . H391 . 110.5 no
H393 . C39 . H391 . 110.9 no
C38 . C40 . H403 . 108.7 no
C38 . C40 . H401 . 106.7 no
H403 . C40 . H401 . 110.1 no
C38 . C40 . H402 . 110.7 no
H403 . C40 . H402 . 110.0 no
H401 . C40 . H402 . 110.6 no
C38 . C41 . H411 . 110.4 no
C38 . C41 . H413 . 109.4 no
H411 . C41 . H413 . 110.3 no
C38 . C41 . H412 . 106.2 no
H411 . C41 . H412 . 110.2 no
H413 . C41 . H412 . 110.3 no
C35 . C42 . C43 . 112.4(4) yes
C35 . C42 . C44 . 109.1(4) yes
C43 . C42 . C44 . 108.7(4) yes
C35 . C42 . C45 . 110.8(4) yes
C43 . C42 . C45 . 108.7(4) yes
C44 . C42 . C45 . 106.9(4) yes
C42 . C43 . H432 . 108.7 no
C42 . C43 . H431 . 110.4 no
H432 . C43 . H431 . 110.2 no
C42 . C43 . H433 . 107.4 no
H432 . C43 . H433 . 109.7 no
H431 . C43 . H433 . 110.4 no
C42 . C44 . H442 . 111.2 no
C42 . C44 . H443 . 110.6 no
H442 . C44 . H443 . 107.3 no
C42 . C44 . H441 . 110.3 no
H442 . C44 . H441 . 108.9 no
H443 . C44 . H441 . 108.5 no
C42 . C45 . H453 . 110.0 no
C42 . C45 . H451 . 110.3 no
H453 . C45 . H451 . 109.6 no
C42 . C45 . H452 . 108.4 no
H453 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 109.6 no
C15 . C46 . C47 . 112.9(4) yes
C15 . C46 . C48 . 109.2(6) yes
C47 . C46 . C48 . 106.4(6) yes
C15 . C46 . C49 . 109.7(5) yes
C47 . C46 . C49 . 107.2(6) yes
C48 . C46 . C49 . 111.3(8) yes
C46 . C47 . H471 . 110.7 no
C46 . C47 . H473 . 112.3 no
H471 . C47 . H473 . 108.7 no
C46 . C47 . H472 . 109.6 no
H471 . C47 . H472 . 107.9 no
H473 . C47 . H472 . 107.5 no
C46 . C48 . H482 . 108.2 no
C46 . C48 . H481 . 107.4 no
H482 . C48 . H481 . 109.7 no
C46 . C48 . H483 . 107.7 no
H482 . C48 . H483 . 110.9 no
H481 . C48 . H483 . 112.8 no
C46 . C49 . H492 . 109.6 no
C46 . C49 . H493 . 109.7 no
H492 . C49 . H493 . 108.9 no
C46 . C49 . H491 . 108.4 no
H492 . C49 . H491 . 109.6 no
H493 . C49 . H491 . 110.5 no
C23 . C50 . C51 . 111.5(4) yes
C23 . C50 . C52 . 110.6(4) yes
C51 . C50 . C52 . 108.4(4) yes
C23 . C50 . C53 . 108.7(4) yes
C51 . C50 . C53 . 109.7(4) yes
C52 . C50 . C53 . 107.9(4) yes
C50 . C51 . H513 . 108.8 no
C50 . C51 . H511 . 109.9 no
H513 . C51 . H511 . 109.1 no
C50 . C51 . H512 . 108.8 no
H513 . C51 . H512 . 110.2 no
H511 . C51 . H512 . 110.0 no
C50 . C52 . H521 . 108.8 no
C50 . C52 . H523 . 109.4 no
H521 . C52 . H523 . 109.8 no
C50 . C52 . H522 . 109.6 no
H521 . C52 . H522 . 109.9 no
H523 . C52 . H522 . 109.2 no
C50 . C53 . H532 . 110.3 no
C50 . C53 . H531 . 108.2 no
H532 . C53 . H531 . 109.4 no
C50 . C53 . H533 . 109.9 no
H532 . C53 . H533 . 109.8 no
H531 . C53 . H533 . 109.2 no
C102 . C101 . C106 . 120.4(5) yes
C102 . C101 . H1011 . 119.4 no
C106 . C101 . H1011 . 120.1 no
C101 . C102 . C103 . 121.0(5) yes
C101 . C102 . H1021 . 119.4 no
C103 . C102 . H1021 . 119.6 no
C102 . C103 . C104 . 117.5(5) yes
C102 . C103 . C138 . 122.1(5) yes
C104 . C103 . C138 . 120.5(5) yes
C103 . C104 . C105 . 121.7(5) yes
C103 . C104 . H1041 . 118.4 no
C105 . C104 . H1041 . 119.8 no
C104 . C105 . C106 . 121.2(5) yes
C104 . C105 . H1051 . 118.6 no
C106 . C105 . H1051 . 120.1 no
C101 . C106 . C105 . 118.1(4) yes
C101 . C106 . C107 . 122.4(4) yes
C105 . C106 . C107 . 119.2(4) yes
C106 . C107 . N108 . 115.6(4) yes
C106 . C107 . H1071 . 108.8 no
N108 . C107 . H1071 . 107.1 no
C106 . C107 . H1072 . 107.6 no
N108 . C107 . H1072 . 107.0 no
H1071 . C107 . H1072 . 110.7 no
C107 . N108 . N109 . 119.8(3) yes
C107 . N108 . C111 . 127.6(4) yes
N109 . N108 . C111 . 112.6(3) yes
N108 . N109 . N110 . 106.1(3) yes
N109 . N110 . C112 . 109.9(3) yes
N109 . N110 . Co1 . 120.5(2) yes
C112 . N110 . Co1 . 129.2(3) yes
N108 . C111 . C112 . 104.3(4) yes
N108 . C111 . H1111 . 126.8 no
C112 . C111 . H1111 . 128.9 no
C111 . C112 . N110 . 107.1(3) yes
C111 . C112 . C113 . 129.2(4) yes
N110 . C112 . C113 . 123.5(4) yes
C112 . C113 . C114 . 121.8(4) yes
C112 . C113 . C118 . 119.4(4) yes
C114 . C113 . C118 . 118.7(4) yes
C113 . C114 . C115 . 122.8(4) yes
C113 . C114 . H1141 . 119.7 no
C115 . C114 . H1141 . 117.5 no
C114 . C115 . C116 . 117.6(4) yes
C114 . C115 . C146 . 122.5(4) yes
C116 . C115 . C146 . 119.9(4) yes
C115 . C116 . C117 . 121.6(4) yes
C115 . C116 . H1161 . 119.5 no
C117 . C116 . H1161 . 119.0 no
C116 . C117 . C118 . 120.2(4) yes
C116 . C117 . C121 . 135.3(4) yes
C118 . C117 . C121 . 104.5(4) yes
C117 . C118 . C113 . 119.2(4) yes
C117 . C118 . N119 . 112.2(4) yes
C113 . C118 . N119 . 128.6(4) yes
C118 . N119 . C120 . 106.1(3) yes
C118 . N119 . Co1 . 126.9(3) yes
C120 . N119 . Co1 . 127.1(3) yes
N119 . C120 . C121 . 111.6(4) yes
N119 . C120 . C125 . 128.3(4) yes
C121 . C120 . C125 . 119.9(4) yes
C117 . C121 . C120 . 105.6(3) yes
C117 . C121 . C122 . 134.5(4) yes
C120 . C121 . C122 . 119.9(4) yes
C121 . C122 . C123 . 120.7(4) yes
C121 . C122 . H1221 . 118.3 no
C123 . C122 . H1221 . 121.0 no
C122 . C123 . C124 . 118.4(4) yes
C122 . C123 . C150 . 123.0(4) yes
C124 . C123 . C150 . 118.7(5) yes
C123 . C124 . C125 . 123.0(5) yes
C123 . C124 . H1241 . 118.5 no
C125 . C124 . H1241 . 118.4 no
C120 . C125 . C124 . 118.0(4) yes
C120 . C125 . C126 . 120.4(4) yes
C124 . C125 . C126 . 121.5(4) yes
C125 . C126 . C127 . 131.1(4) yes
C125 . C126 . N128 . 122.4(4) yes
C127 . C126 . N128 . 106.5(3) yes
C126 . C127 . N130 . 105.5(4) yes
C126 . C127 . H1271 . 128.1 no
N130 . C127 . H1271 . 126.4 no
C126 . N128 . N129 . 109.9(3) yes
C126 . N128 . Co1 . 130.6(3) yes
N129 . N128 . Co1 . 119.4(2) yes
N128 . N129 . N130 . 105.9(3) yes
C127 . N130 . N129 . 112.3(3) yes
C127 . N130 . C131 . 128.8(4) yes
N129 . N130 . C131 . 118.7(3) yes
N130 . C131 . C132 . 114.2(3) yes
N130 . C131 . H1312 . 107.3 no
C132 . C131 . H1312 . 108.3 no
N130 . C131 . H1311 . 107.9 no
C132 . C131 . H1311 . 108.8 no
H1312 . C131 . H1311 . 110.2 no
C131 . C132 . C133 . 119.9(4) yes
C131 . C132 . C137 . 121.9(4) yes
C133 . C132 . C137 . 118.1(4) yes
C132 . C133 . C134 . 120.9(4) yes
C132 . C133 . H1331 . 119.4 no
C134 . C133 . H1331 . 119.7 no
C133 . C134 . C135 . 121.4(4) yes
C133 . C134 . H1341 . 120.0 no
C135 . C134 . H1341 . 118.6 no
C134 . C135 . C136 . 117.2(4) yes
C134 . C135 . C142 . 119.8(4) yes
C136 . C135 . C142 . 123.0(4) yes
C135 . C136 . C137 . 121.6(4) yes
C135 . C136 . H1361 . 118.7 no
C137 . C136 . H1361 . 119.7 no
C132 . C137 . C136 . 120.8(4) yes
C132 . C137 . H1371 . 118.1 no
C136 . C137 . H1371 . 121.1 no
C103 . C138 . C139 . 113.9(6) yes
C103 . C138 . C140 . 109.5(6) yes
C139 . C138 . C140 . 103.3(7) yes
C103 . C138 . C141 . 109.7(6) yes
C139 . C138 . C141 . 112.6(10) yes
C140 . C138 . C141 . 107.6(8) yes
C138 . C139 . H1391 . 110.4 no
C138 . C139 . H1392 . 107.2 no
H1391 . C139 . H1392 . 109.5 no
C138 . C139 . H1393 . 110.7 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C138 . C140 . H1401 . 110.6 no
C138 . C140 . H1402 . 108.9 no
H1401 . C140 . H1402 . 109.5 no
C138 . C140 . H1403 . 108.9 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C138 . C141 . H1411 . 110.4 no
C138 . C141 . H1412 . 109.1 no
H1411 . C141 . H1412 . 109.5 no
C138 . C141 . H1413 . 108.9 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C135 . C142 . C143 . 113.2(4) yes
C135 . C142 . C144 . 108.2(4) yes
C143 . C142 . C144 . 109.3(4) yes
C135 . C142 . C145 . 109.2(4) yes
C143 . C142 . C145 . 108.4(4) yes
C144 . C142 . C145 . 108.5(4) yes
C142 . C143 . H1431 . 110.0 no
C142 . C143 . H1433 . 109.7 no
H1431 . C143 . H1433 . 108.5 no
C142 . C143 . H1432 . 111.1 no
H1431 . C143 . H1432 . 108.6 no
H1433 . C143 . H1432 . 108.9 no
C142 . C144 . H1442 . 109.8 no
C142 . C144 . H1441 . 109.1 no
H1442 . C144 . H1441 . 108.2 no
C142 . C144 . H1443 . 109.8 no
H1442 . C144 . H1443 . 110.0 no
H1441 . C144 . H1443 . 109.8 no
C142 . C145 . H1452 . 109.0 no
C142 . C145 . H1453 . 111.3 no
H1452 . C145 . H1453 . 108.7 no
C142 . C145 . H1451 . 109.3 no
H1452 . C145 . H1451 . 109.3 no
H1453 . C145 . H1451 . 109.1 no
C115 . C146 . C147 . 112.7(4) yes
C115 . C146 . C148 . 109.3(4) yes
C147 . C146 . C148 . 108.9(4) yes
C115 . C146 . C149 . 108.5(4) yes
C147 . C146 . C149 . 108.3(4) yes
C148 . C146 . C149 . 109.1(4) yes
C146 . C147 . H1473 . 108.7 no
C146 . C147 . H1471 . 109.7 no
H1473 . C147 . H1471 . 108.8 no
C146 . C147 . H1472 . 110.8 no
H1473 . C147 . H1472 . 108.7 no
H1471 . C147 . H1472 . 110.1 no
C146 . C148 . H1481 . 107.7 no
C146 . C148 . H1483 . 109.3 no
H1481 . C148 . H1483 . 108.5 no
C146 . C148 . H1482 . 111.4 no
H1481 . C148 . H1482 . 110.1 no
H1483 . C148 . H1482 . 109.8 no
C146 . C149 . H1492 . 107.8 no
C146 . C149 . H1491 . 109.1 no
H1492 . C149 . H1491 . 107.8 no
C146 . C149 . H1493 . 112.0 no
H1492 . C149 . H1493 . 110.4 no
H1491 . C149 . H1493 . 109.7 no
C123 . C150 . C151 . 112.1(5) yes
C123 . C150 . C152 . 109.8(4) yes
C151 . C150 . C152 . 111.9(5) yes
C123 . C150 . C153 . 108.8(5) yes
C151 . C150 . C153 . 106.1(6) yes
C152 . C150 . C153 . 108.0(6) yes
C150 . C151 . H1512 . 109.9 no
C150 . C151 . H1513 . 110.3 no
H1512 . C151 . H1513 . 109.2 no
C150 . C151 . H1511 . 108.7 no
H1512 . C151 . H1511 . 108.0 no
H1513 . C151 . H1511 . 110.7 no
C150 . C152 . H1523 . 108.6 no
C150 . C152 . H1521 . 109.0 no
H1523 . C152 . H1521 . 109.8 no
C150 . C152 . H1522 . 109.1 no
H1523 . C152 . H1522 . 109.4 no
H1521 . C152 . H1522 . 110.8 no
C150 . C153 . H1531 . 108.5 no
C150 . C153 . H1533 . 108.1 no
H1531 . C153 . H1533 . 109.8 no
C150 . C153 . H1532 . 108.4 no
H1531 . C153 . H1532 . 111.2 no
H1533 . C153 . H1532 . 110.7 no
C202 . C201 . H2012 . 109.8 no
C202 . C201 . H2011 . 108.5 no
H2012 . C201 . H2011 . 110.5 no
C202 . C201 . H2013 . 106.8 no
H2012 . C201 . H2013 . 111.2 no
H2011 . C201 . H2013 . 109.9 no
C201 . C202 . O203 . 107.4(5) yes
C201 . C202 . H2021 . 112.1 no
O203 . C202 . H2021 . 110.0 no
C201 . C202 . H2022 . 110.1 no
O203 . C202 . H2022 . 108.1 no
H2021 . C202 . H2022 . 109.1 no
C202 . O203 . C204 . 109.6(4) yes
O203 . C204 . C205 . 107.3(5) yes
O203 . C204 . H2041 . 109.4 no
C205 . C204 . H2041 . 110.2 no
O203 . C204 . H2042 . 108.8 no
C205 . C204 . H2042 . 112.1 no
H2041 . C204 . H2042 . 109.0 no
C204 . C205 . H2052 . 109.7 no
C204 . C205 . H2053 . 109.4 no
H2052 . C205 . H2053 . 109.3 no
C204 . C205 . H2051 . 109.8 no
H2052 . C205 . H2051 . 109.8 no
H2053 . C205 . H2051 . 109.0 no
C212 . C211 . H2111 . 109.2 no
C212 . C211 . H2112 . 110.1 no
H2111 . C211 . H2112 . 109.5 no
C212 . C211 . H2113 . 109.1 no
H2111 . C211 . H2113 . 109.5 no
H2112 . C211 . H2113 . 109.5 no
C211 . C212 . O213 . 108.7(6) yes
C211 . C212 . H2122 . 108.3 no
O213 . C212 . H2122 . 110.0 no
C211 . C212 . H2121 . 110.5 no
O213 . C212 . H2121 . 109.9 no
H2122 . C212 . H2121 . 109.4 no
C212 . O213 . C212 2_656 179.992 yes
N10 . Co1 . N110 . 89.68(13) yes
N10 . Co1 . N128 . 92.12(14) yes
N110 . Co1 . N128 . 177.53(13) yes
N10 . Co1 . N28 . 176.90(14) yes
N110 . Co1 . N28 . 87.55(13) yes
N128 . Co1 . N28 . 90.69(13) yes
N10 . Co1 . N19 . 90.09(13) yes
N110 . Co1 . N19 . 90.18(13) yes
N128 . Co1 . N19 . 88.13(13) yes
N28 . Co1 . N19 . 91.30(13) yes
N10 . Co1 . N119 . 89.16(13) yes
N110 . Co1 . N119 . 90.99(14) yes
N128 . Co1 . N119 . 90.72(14) yes
N28 . Co1 . N119 . 89.50(13) yes
N19 . Co1 . N119 . 178.61(14) yes
F14 . B1 . F11 . 109.3(5) yes
F14 . B1 . F13 . 104.6(5) yes
F11 . B1 . F13 . 119.3(7) yes
F14 . B1 . F12 . 111.1(6) yes
F11 . B1 . F12 . 107.2(6) yes
F13 . B1 . F12 . 105.3(6) yes
C211 . C214 . O213 . 108.9(6) yes
C211 . C214 . H2142 . 109.1 no
O213 . C214 . H2142 . 109.8 no
C211 . C214 . H2141 . 109.9 no
O213 . C214 . H2141 . 109.3 no
H2142 . C214 . H2141 . 109.7 no
C138 . C240 . H2401 . 109.5 no
C138 . C240 . H2402 . 113.1 no
H2401 . C240 . H2402 . 109.5 no
C138 . C240 . H2403 . 105.7 no
H2401 . C240 . H2403 . 109.5 no
H2402 . C240 . H2403 . 109.5 no
C138 . C241 . H2411 . 109.2 no
C138 . C241 . H2412 . 109.6 no
H2411 . C241 . H2412 . 109.5 no
C138 . C241 . H2413 . 109.6 no
H2411 . C241 . H2413 . 109.5 no
H2412 . C241 . H2413 . 109.5 no
C138 . C239 . H2391 . 111.6 no
C138 . C239 . H2392 . 111.3 no
H2391 . C239 . H2392 . 109.5 no
C138 . C239 . H2393 . 105.4 no
H2391 . C239 . H2393 . 109.5 no
H2392 . C239 . H2393 . 109.5 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 12/07/16 at  9:14:28
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 393,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 413,X'S) H   ( 412,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 443,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 453,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 473,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 481,X'S) H   ( 483,X'S) 
RIDE C   (  49,X'S) H   ( 492,X'S) H   ( 493,X'S) H   ( 491,X'S) 
RIDE C   (  51,X'S) H   ( 513,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 523,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 532,X'S) H   ( 531,X'S) H   ( 533,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) H   (1072,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) H   (1393,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) H   (1413,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1433,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1442,X'S) H   (1441,X'S) H   (1443,X'S) 
RIDE C   ( 145,X'S) H   (1452,X'S) H   (1453,X'S) H   (1451,X'S) 
RIDE C   ( 147,X'S) H   (1473,X'S) H   (1471,X'S) H   (1472,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) H   (1483,X'S) H   (1482,X'S) 
RIDE C   ( 149,X'S) H   (1492,X'S) H   (1491,X'S) H   (1493,X'S) 
RIDE C   ( 151,X'S) H   (1512,X'S) H   (1513,X'S) H   (1511,X'S) 
RIDE C   ( 152,X'S) H   (1523,X'S) H   (1521,X'S) H   (1522,X'S) 
RIDE C   ( 153,X'S) H   (1531,X'S) H   (1533,X'S) H   (1532,X'S) 
RIDE C   ( 201,X'S) H   (2012,X'S) H   (2011,X'S) H   (2013,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) H   (2042,X'S) 
RIDE C   ( 205,X'S) H   (2052,X'S) H   (2053,X'S) H   (2051,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) H   (2112,X'S) H   (2113,X'S) 
RIDE C   ( 212,X'S) H   (2122,X'S) H   (2121,X'S) 
RIDE C   ( 214,X'S) H   (2142,X'S) H   (2141,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) H   (2402,X'S) H   (2403,X'S) 
RIDE C   ( 241,X'S) H   (2411,X'S) H   (2412,X'S) H   (2413,X'S) 
RIDE C   ( 239,X'S) H   (2391,X'S) H   (2392,X'S) H   (2393,X'S) 
END                               
;

_iucr_refine_instructions_details_restraints 
;                                              
#
# Punched on 12/07/16 at  9:14:28
#
#LIST     16                                                                    
REM 
REM ET2OS 
REM 
DIST 1.50, 0.01 = C(201) TO C(202), C(204) TO C(205) 
CONT C(211) TO C(212), C(211) TO C(214) 
DIST 1.43, 0.01 = C(202) TO O(203), O(203) TO C(204) 
CONT C(212) TO O(213), C(214) TO O(213) 
ANGL 109, 1 = C(201) TO C(202) TO O(203) 
CONT C(202) TO O(203) TO C(204) 
CONT O(203) TO C(204) TO C(205) 
CONT C(211) TO C(212) TO O(213) 
CONT C(211) TO C(214) TO O(213) 
REM 
REM TBUS 
REM 
DIST 1.52, 0.01 = C(138) TO C(139) 
CONT C(138) TO C(140) 
CONT C(138) TO C(141) 
CONT C(138) TO C(239) 
CONT C(138) TO C(240) 
CONT C(138) TO C(241) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00100 = C(46) TO C(47) 
VIBR .0, 0.00100 = C(46) TO C(48) 
VIBR .0, 0.00100 = C(46) TO C(49) 
VIBR .0, 0.00200 = C(47) TO C(15) 
VIBR .0, 0.00200 = C(48) TO C(15) 
VIBR .0, 0.00200 = C(48) TO C(47) 
VIBR .0, 0.00200 = C(49) TO C(15) 
VIBR .0, 0.00200 = C(49) TO C(47) 
VIBR .0, 0.00200 = C(49) TO C(48) 
VIBR .0, 0.00100 = C(38) TO C(39) 
VIBR .0, 0.00100 = C(38) TO C(40) 
VIBR .0, 0.00100 = C(38) TO C(41) 
VIBR .0, 0.00200 = C(39) TO C(3) 
VIBR .0, 0.00200 = C(40) TO C(3) 
VIBR .0, 0.00200 = C(40) TO C(39) 
VIBR .0, 0.00200 = C(41) TO C(3) 
VIBR .0, 0.00200 = C(41) TO C(39) 
VIBR .0, 0.00200 = C(41) TO C(40) 
VIBR .0, 0.00100 = C(138) TO C(139) 
VIBR .0, 0.00100 = C(138) TO C(140) 
VIBR .0, 0.00100 = C(138) TO C(141) 
VIBR .0, 0.00200 = C(139) TO C(103) 
VIBR .0, 0.00200 = C(140) TO C(103) 
VIBR .0, 0.00200 = C(140) TO C(139) 
VIBR .0, 0.00200 = C(141) TO C(103) 
VIBR .0, 0.00200 = C(141) TO C(139) 
VIBR .0, 0.00200 = C(141) TO C(140) 
VIBR .0, 0.00100 = C(138) TO C(239) 
VIBR .0, 0.00100 = C(138) TO C(240) 
VIBR .0, 0.00100 = C(138) TO C(241) 
VIBR .0, 0.00200 = C(139) TO C(103) 
VIBR .0, 0.00200 = C(240) TO C(103) 
VIBR .0, 0.00200 = C(240) TO C(239) 
VIBR .0, 0.00200 = C(241) TO C(103) 
VIBR .0, 0.00200 = C(241) TO C(239) 
VIBR .0, 0.00200 = C(241) TO C(240) 
VIBR .0, 0.00100 = C(201) TO C(202) 
VIBR .0, 0.00100 = C(202) TO O(203) 
VIBR .0, 0.00200 = O(203) TO C(201) 
VIBR .0, 0.00100 = O(203) TO C(204) 
VIBR .0, 0.00200 = C(204) TO C(202) 
VIBR .0, 0.00100 = C(204) TO C(205) 
VIBR .0, 0.00200 = C(205) TO O(203) 
VIBR .0, 0.00100 = C(211) TO C(212) 
VIBR .0, 0.00100 = C(212) TO O(213) 
VIBR .0, 0.00200 = O(213) TO C(211) 
VIBR .0, 0.00200 = C(212,-1,1,1,0,1) TO C(212) 
VIBR .0, 0.00100 = F(11) TO B(1) 
VIBR .0, 0.00100 = F(14) TO B(1) 
VIBR .0, 0.00100 = F(13) TO B(1) 
VIBR .0, 0.00100 = B(1) TO F(12) 
VIBR .0, 0.00200 = F(11) TO F(14) 
VIBR .0, 0.00200 = F(13) TO F(14) 
VIBR .0, 0.00200 = F(13) TO F(11) 
VIBR .0, 0.00200 = F(12) TO F(14) 
VIBR .0, 0.00200 = F(12) TO F(11) 
VIBR .0, 0.00200 = F(12) TO F(13) 
VIBR .0, 0.00200 = O(213) TO C(211) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = C(46) TO C(47) 
U(IJ) .0, 0.02000 = C(46) TO C(48) 
U(IJ) .0, 0.02000 = C(46) TO C(49) 
U(IJ) .0, 0.02000 = C(138) TO C(139) 
U(IJ) .0, 0.02000 = C(138) TO C(140) 
U(IJ) .0, 0.02000 = C(138) TO C(141) 
U(IJ) .0, 0.02000 = C(138) TO C(239) 
U(IJ) .0, 0.02000 = C(138) TO C(240) 
U(IJ) .0, 0.02000 = C(138) TO C(241) 
U(IJ) .0, 0.02000 = C(201) TO C(202) 
U(IJ) .0, 0.01000 = C(202) TO O(203) 
U(IJ) .0, 0.01000 = O(203) TO C(204) 
U(IJ) .0, 0.02000 = C(204) TO C(205) 
U(IJ) .0, 0.01000 = C(211) TO C(212) 
U(IJ) .0, 0.01000 = C(212) TO O(213) 
U(IJ) .0, 0.02000 = F(11) TO B(1) 
U(IJ) .0, 0.02000 = F(14) TO B(1) 
U(IJ) .0, 0.02000 = F(13) TO B(1) 
U(IJ) .0, 0.02000 = B(1) TO F(12) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# 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 3 1 x .
1 4 0 x .
-1 0 8 x .
0 4 3 x .
1 4 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_ZJB054_compound3
_database_code_depnum_ccdc_archive 'CCDC 1510201'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
The asymmetric unit cell contains two CoL2 complexes, two BF4 anions, one DMF
solvent and one water solvent, which hydrogen bonds to the DMF carbonyl group. 

Residual electron density is located around the solvent molecules. Several of 
the benzyl groups appear to be undergoing significant motion, as evidenced
by enlarged thermal ellipsoids for these atoms. However no additional 
positions for these atoms were visible.

C-H hydrogen atoms were  visible in the Fourier difference map and 
were initially refined with restraints on bond lengths and angles, after which 
the positions were used as the basis for a riding model.  O-H hydrogen 
atoms were visible in the Fourier difference map and were refined
with restraints on bond lengths and angles. 

Apart from the restraints on H-atom positions, it was not necessary to use
any restraints during the refinement.
;

_cell_length_a                   17.3437(3)
_cell_length_b                   24.7996(4)
_cell_length_c                   26.5881(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.976(2)
_cell_angle_gamma                90
_cell_volume                     10877.7(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_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 0.0033 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'
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'
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'
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'
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'

_cell_formula_units_Z            4

_chemical_formula_sum            'C123 H97 B2 Co2 F8 N29 O2'
_chemical_formula_moiety         '2(C60 H44 Co N14), 2(B F4), C3 H7 N O, H2 O '
_chemical_compound_source        synthesized
_chemical_formula_weight         2304.80

_cell_measurement_reflns_used    51951
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      29.5
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.21
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.51

_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4760
_exptl_absorpt_coefficient_mu    0.388

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1997)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            175733
_reflns_number_total             28282
_diffrn_reflns_av_R_equivalents  0.029

_diffrn_reflns_theta_min         2.867
_diffrn_reflns_theta_max         29.748
_diffrn_measured_fraction_theta_max 0.912

_diffrn_reflns_theta_full        25.286
_diffrn_measured_fraction_theta_full 0.984

_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -24
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              34
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      0.74

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         1.02

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         27139
_refine_ls_number_restraints     2
_refine_ls_number_parameters     1501
_oxford_refine_ls_R_factor_ref   0.0695
_refine_ls_wR_factor_ref         0.1516
_refine_ls_goodness_of_fit_ref   0.9564
_refine_ls_shift/su_max          0.0024461
_refine_ls_shift/su_mean         0.0000470

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        27154
_refine_ls_R_factor_all          0.0696
_refine_ls_wR_factor_all         0.1517

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                23001
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_gt          0.1409

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.143E+04 0.235E+04 0.141E+04 556. 116. 
;

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
C101 C 0.40370(18) 0.31313(12) 0.41193(12) 0.0318 1.0000 Uani . . . . . .
C102 C 0.3396(2) 0.33835(15) 0.42341(14) 0.0430 1.0000 Uani . . . . . .
C103 C 0.2650(2) 0.31448(18) 0.40938(14) 0.0493 1.0000 Uani . . . . . .
C104 C 0.25325(19) 0.26557(18) 0.38491(14) 0.0493 1.0000 Uani . . . . . .
C105 C 0.31787(17) 0.23878(14) 0.37390(11) 0.0342 1.0000 Uani . . . . . .
C106 C 0.39295(15) 0.26281(11) 0.38724(9) 0.0216 1.0000 Uani . . . . . .
C107 C 0.46380(14) 0.23568(10) 0.37558(9) 0.0199 1.0000 Uani . . . . . .
N108 N 0.52265(12) 0.21577(8) 0.42487(8) 0.0181 1.0000 Uani . . . . . .
N109 N 0.58098(11) 0.24815(8) 0.45317(7) 0.0165 1.0000 Uani . . . . . .
N110 N 0.62002(11) 0.22021(8) 0.49633(7) 0.0146 1.0000 Uani . . . . . .
C111 C 0.52135(15) 0.16824(10) 0.44859(10) 0.0237 1.0000 Uani . . . . . .
C112 C 0.58528(15) 0.17046(10) 0.49499(9) 0.0204 1.0000 Uani . . . . . .
C113 C 0.61275(15) 0.13128(10) 0.53697(10) 0.0226 1.0000 Uani . . . . . .
C114 C 0.58509(18) 0.07789(11) 0.53072(11) 0.0296 1.0000 Uani . . . . . .
C115 C 0.60841(19) 0.04096(11) 0.57231(12) 0.0321 1.0000 Uani . . . . . .
C116 C 0.65892(17) 0.05621(10) 0.62138(11) 0.0267 1.0000 Uani . . . . . .
C117 C 0.68825(15) 0.10900(10) 0.62853(9) 0.0211 1.0000 Uani . . . . . .
C118 C 0.66628(14) 0.14656(9) 0.58618(9) 0.0186 1.0000 Uani . . . . . .
N119 N 0.70088(11) 0.19639(8) 0.60067(7) 0.0160 1.0000 Uani . . . . . .
C120 C 0.74616(13) 0.19166(9) 0.65300(8) 0.0157 1.0000 Uani . . . . . .
C121 C 0.74001(14) 0.13874(10) 0.67266(9) 0.0197 1.0000 Uani . . . . . .
C122 C 0.77938(17) 0.12608(11) 0.72566(10) 0.0260 1.0000 Uani . . . . . .
C123 C 0.82503(18) 0.16531(11) 0.75886(10) 0.0290 1.0000 Uani . . . . . .
C124 C 0.83281(16) 0.21674(11) 0.73940(9) 0.0251 1.0000 Uani . . . . . .
C125 C 0.79439(14) 0.23058(10) 0.68652(9) 0.0188 1.0000 Uani . . . . . .
C126 C 0.80492(13) 0.28330(9) 0.66582(9) 0.0167 1.0000 Uani . . . . . .
C127 C 0.85037(14) 0.32701(10) 0.69067(9) 0.0202 1.0000 Uani . . . . . .
N128 N 0.76764(11) 0.29853(8) 0.61471(7) 0.0154 1.0000 Uani . . . . . .
N129 N 0.78718(12) 0.34906(8) 0.60701(8) 0.0191 1.0000 Uani . . . . . .
N130 N 0.83718(12) 0.36533(8) 0.65328(8) 0.0199 1.0000 Uani . . . . . .
C131 C 0.86903(15) 0.42083(10) 0.65780(10) 0.0243 1.0000 Uani . . . . . .
C132 C 0.94387(16) 0.42602(11) 0.64087(11) 0.0255 1.0000 Uani . . . . . .
C133 C 1.01266(18) 0.45087(14) 0.67415(13) 0.0373 1.0000 Uani . . . . . .
C134 C 1.08092(19) 0.45810(16) 0.65721(15) 0.0454 1.0000 Uani . . . . . .
C135 C 1.08077(18) 0.44105(14) 0.60785(15) 0.0412 1.0000 Uani . . . . . .
C136 C 1.01180(19) 0.41672(13) 0.57473(13) 0.0363 1.0000 Uani . . . . . .
C137 C 0.94337(17) 0.40956(11) 0.59074(12) 0.0306 1.0000 Uani . . . . . .
C151 C 0.4237(3) 0.14930(17) 0.5801(2) 0.0747 1.0000 Uani . . . . . .
C152 C 0.3915(3) 0.10993(19) 0.5409(3) 0.0897 1.0000 Uani . . . . . .
C153 C 0.3328(3) 0.1225(2) 0.4971(2) 0.0718 1.0000 Uani . . . . . .
C154 C 0.3028(3) 0.1737(2) 0.48916(19) 0.0736 1.0000 Uani . . . . . .
C155 C 0.3341(3) 0.21267(17) 0.52679(17) 0.0589 1.0000 Uani . . . . . .
C156 C 0.39533(16) 0.20086(12) 0.57362(13) 0.0318 1.0000 Uani . . . . . .
C157 C 0.43354(16) 0.24507(12) 0.61175(11) 0.0288 1.0000 Uani . . . . . .
N158 N 0.49297(12) 0.27441(9) 0.59254(8) 0.0209 1.0000 Uani . . . . . .
N159 N 0.56484(12) 0.25209(8) 0.59822(8) 0.0187 1.0000 Uani . . . . . .
N160 N 0.59920(11) 0.28319(8) 0.57043(7) 0.0161 1.0000 Uani . . . . . .
C161 C 0.47949(14) 0.31851(10) 0.56165(9) 0.0205 1.0000 Uani . . . . . .
C162 C 0.54908(14) 0.32455(9) 0.54738(9) 0.0169 1.0000 Uani . . . . . .
C163 C 0.57039(14) 0.36583(9) 0.51540(9) 0.0186 1.0000 Uani . . . . . .
C164 C 0.52216(16) 0.41174(10) 0.49875(10) 0.0238 1.0000 Uani . . . . . .
C165 C 0.54391(18) 0.45182(10) 0.46857(11) 0.0281 1.0000 Uani . . . . . .
C166 C 0.61511(17) 0.44840(10) 0.45573(10) 0.0257 1.0000 Uani . . . . . .
C167 C 0.66451(15) 0.40343(10) 0.47235(9) 0.0200 1.0000 Uani . . . . . .
C168 C 0.64098(14) 0.36128(9) 0.50079(9) 0.0164 1.0000 Uani . . . . . .
N169 N 0.69526(11) 0.31922(8) 0.51091(7) 0.0148 1.0000 Uani . . . . . .
C170 C 0.75616(13) 0.33470(9) 0.49079(9) 0.0170 1.0000 Uani . . . . . .
C171 C 0.74070(15) 0.38638(10) 0.46638(9) 0.0202 1.0000 Uani . . . . . .
C172 C 0.79528(17) 0.40949(11) 0.44375(10) 0.0257 1.0000 Uani . . . . . .
C173 C 0.86524(16) 0.38142(11) 0.44553(11) 0.0275 1.0000 Uani . . . . . .
C174 C 0.88072(15) 0.33069(11) 0.46918(10) 0.0239 1.0000 Uani . . . . . .
C175 C 0.82667(14) 0.30636(10) 0.49205(9) 0.0192 1.0000 Uani . . . . . .
C176 C 0.84047(14) 0.25269(10) 0.51411(9) 0.0203 1.0000 Uani . . . . . .
C177 C 0.89782(16) 0.21449(11) 0.51280(10) 0.0263 1.0000 Uani . . . . . .
N178 N 0.79127(12) 0.22899(8) 0.53963(8) 0.0178 1.0000 Uani . . . . . .
N179 N 0.81537(13) 0.17897(9) 0.55364(9) 0.0237 1.0000 Uani . . . . . .
N180 N 0.87933(14) 0.17083(10) 0.53691(9) 0.0273 1.0000 Uani . . . . . .
C181 C 0.9184(2) 0.11707(13) 0.54457(14) 0.0410 1.0000 Uani . . . . . .
C182 C 0.8657(3) 0.07615(14) 0.51001(17) 0.0505 1.0000 Uani . . . . . .
C183 C 0.8016(3) 0.05212(16) 0.52376(19) 0.0583 1.0000 Uani . . . . . .
C184 C 0.7542(3) 0.01326(18) 0.4923(2) 0.0705 1.0000 Uani . . . . . .
C185 C 0.7679(4) -0.0019(2) 0.4459(3) 0.0883 1.0000 Uani . . . . . .
C186 C 0.8280(5) 0.0216(3) 0.4311(3) 0.1084 1.0000 Uani . . . . . .
C187 C 0.8766(4) 0.0609(2) 0.4625(2) 0.0872 1.0000 Uani . . . . . .
O201 O 0.51410(16) 0.41279(11) 0.27324(11) 0.0514 1.0000 Uani . . . . . .
C202 C 0.4685(2) 0.45168(14) 0.26691(14) 0.0400 1.0000 Uani . . . . . .
N203 N 0.42156(16) 0.46930(11) 0.22029(11) 0.0371 1.0000 Uani . . . . . .
C204 C 0.4205(2) 0.44152(15) 0.17177(14) 0.0455 1.0000 Uani . . . . . .
C205 C 0.3676(2) 0.51574(16) 0.21451(18) 0.0549 1.0000 Uani . . . . . .
O211 O 0.56235(15) 0.34349(10) 0.35637(10) 0.0408 1.0000 Uani D . . . . .
C1 C 0.14037(19) 0.19611(16) 0.67808(15) 0.0463 1.0000 Uani . . . . . .
C2 C 0.0702(2) 0.18423(18) 0.69117(17) 0.0549 1.0000 Uani . . . . . .
C3 C 0.0019(2) 0.21669(18) 0.67197(17) 0.0529 1.0000 Uani . . . . . .
C4 C 0.00338(18) 0.26087(15) 0.64042(14) 0.0424 1.0000 Uani . . . . . .
C5 C 0.07415(18) 0.27351(13) 0.62814(12) 0.0338 1.0000 Uani . . . . . .
C6 C 0.14248(16) 0.24129(13) 0.64672(11) 0.0312 1.0000 Uani . . . . . .
C7 C 0.21947(16) 0.25507(13) 0.63415(10) 0.0302 1.0000 Uani . . . . . .
N8 N 0.28320(12) 0.27355(9) 0.68184(8) 0.0239 1.0000 Uani . . . . . .
N9 N 0.32658(12) 0.23643(9) 0.71474(8) 0.0206 1.0000 Uani . . . . . .
N10 N 0.37238(11) 0.26356(8) 0.75614(7) 0.0170 1.0000 Uani . . . . . .
C11 C 0.29975(15) 0.32382(11) 0.70101(10) 0.0247 1.0000 Uani . . . . . .
C12 C 0.35817(14) 0.31770(10) 0.74965(9) 0.0202 1.0000 Uani . . . . . .
C13 C 0.39938(15) 0.35772(10) 0.78837(10) 0.0224 1.0000 Uani . . . . . .
C14 C 0.38632(17) 0.41336(11) 0.77903(11) 0.0288 1.0000 Uani . . . . . .
C15 C 0.42538(19) 0.45156(12) 0.81684(12) 0.0325 1.0000 Uani . . . . . .
C16 C 0.47707(18) 0.43569(11) 0.86571(11) 0.0298 1.0000 Uani . . . . . .
C17 C 0.49050(16) 0.38098(10) 0.87642(10) 0.0232 1.0000 Uani . . . . . .
C18 C 0.45295(14) 0.34160(9) 0.83725(9) 0.0186 1.0000 Uani . . . . . .
N19 N 0.47458(11) 0.28997(8) 0.85497(7) 0.0166 1.0000 Uani . . . . . .
C20 C 0.52435(14) 0.29537(10) 0.90624(9) 0.0190 1.0000 Uani . . . . . .
C21 C 0.53652(16) 0.35050(10) 0.92181(10) 0.0235 1.0000 Uani . . . . . .
C22 C 0.5835(2) 0.36436(12) 0.97299(11) 0.0352 1.0000 Uani . . . . . .
C23 C 0.6180(2) 0.32384(13) 1.00835(12) 0.0430 1.0000 Uani . . . . . .
C24 C 0.60791(19) 0.26973(12) 0.99294(11) 0.0342 1.0000 Uani . . . . . .
C25 C 0.56164(15) 0.25444(10) 0.94199(9) 0.0209 1.0000 Uani . . . . . .
C26 C 0.55329(14) 0.19856(10) 0.92557(9) 0.0187 1.0000 Uani . . . . . .
C27 C 0.58920(14) 0.15273(10) 0.95198(9) 0.0191 1.0000 Uani . . . . . .
N28 N 0.50508(11) 0.18182(8) 0.87684(7) 0.0166 1.0000 Uani . . . . . .
N29 N 0.50932(12) 0.12856(9) 0.87257(8) 0.0216 1.0000 Uani . . . . . .
N30 N 0.56059(12) 0.11190(9) 0.91825(8) 0.0207 1.0000 Uani . . . . . .
C31 C 0.58525(15) 0.05450(10) 0.92331(10) 0.0240 1.0000 Uani . . . . . .
C32 C 0.65338(16) 0.04587(10) 0.90049(11) 0.0268 1.0000 Uani . . . . . .
C33 C 0.72888(17) 0.02837(12) 0.93247(13) 0.0322 1.0000 Uani . . . . . .
C34 C 0.79137(18) 0.02055(13) 0.91095(15) 0.0398 1.0000 Uani . . . . . .
C35 C 0.7788(2) 0.03161(14) 0.85757(17) 0.0471 1.0000 Uani . . . . . .
C36 C 0.7034(2) 0.04757(14) 0.82521(15) 0.0454 1.0000 Uani . . . . . .
C37 C 0.64060(19) 0.05514(12) 0.84688(12) 0.0339 1.0000 Uani . . . . . .
C51 C 0.1425(2) 0.37985(14) 0.88920(15) 0.0442 1.0000 Uani . . . . . .
C52 C 0.0790(2) 0.41183(16) 0.85915(18) 0.0535 1.0000 Uani . . . . . .
C53 C 0.0409(2) 0.39822(16) 0.80635(18) 0.0523 1.0000 Uani . . . . . .
C54 C 0.0654(2) 0.35427(16) 0.78450(17) 0.0540 1.0000 Uani . . . . . .
C55 C 0.1290(2) 0.32180(15) 0.81509(15) 0.0461 1.0000 Uani . . . . . .
C56 C 0.16672(18) 0.33426(13) 0.86699(13) 0.0367 1.0000 Uani . . . . . .
C57 C 0.22978(18) 0.29961(13) 0.90354(13) 0.0344 1.0000 Uani . . . . . .
N58 N 0.26270(13) 0.25772(10) 0.87718(9) 0.0253 1.0000 Uani . . . . . .
N59 N 0.33390(12) 0.26665(9) 0.86973(8) 0.0218 1.0000 Uani . . . . . .
N60 N 0.34688(12) 0.22401(8) 0.84336(8) 0.0194 1.0000 Uani . . . . . .
C61 C 0.22981(15) 0.21062(11) 0.85653(10) 0.0254 1.0000 Uani . . . . . .
C62 C 0.28404(14) 0.18836(10) 0.83403(10) 0.0219 1.0000 Uani . . . . . .
C63 C 0.28044(15) 0.13876(11) 0.80511(10) 0.0238 1.0000 Uani . . . . . .
C64 C 0.21817(17) 0.10132(12) 0.80011(12) 0.0309 1.0000 Uani . . . . . .
C65 C 0.21363(18) 0.05385(13) 0.77115(13) 0.0354 1.0000 Uani . . . . . .
C66 C 0.27087(18) 0.04217(12) 0.74639(12) 0.0322 1.0000 Uani . . . . . .
C67 C 0.33493(16) 0.07842(11) 0.75148(10) 0.0255 1.0000 Uani . . . . . .
C68 C 0.33906(14) 0.12698(10) 0.78038(9) 0.0212 1.0000 Uani . . . . . .
N69 N 0.40506(12) 0.15755(8) 0.77973(8) 0.0183 1.0000 Uani . . . . . .
C70 C 0.44477(15) 0.12871(9) 0.75139(9) 0.0202 1.0000 Uani . . . . . .
C71 C 0.40426(16) 0.07900(10) 0.73292(10) 0.0234 1.0000 Uani . . . . . .
C72 C 0.43623(19) 0.04315(11) 0.70420(11) 0.0311 1.0000 Uani . . . . . .
C73 C 0.50778(19) 0.05603(11) 0.69418(11) 0.0314 1.0000 Uani . . . . . .
C74 C 0.54713(17) 0.10532(11) 0.71121(11) 0.0275 1.0000 Uani . . . . . .
C75 C 0.51596(15) 0.14248(10) 0.73987(9) 0.0215 1.0000 Uani . . . . . .
C76 C 0.55352(14) 0.19479(10) 0.75543(9) 0.0187 1.0000 Uani . . . . . .
C77 C 0.61222(14) 0.22179(10) 0.74024(9) 0.0210 1.0000 Uani . . . . . .
N78 N 0.52975(11) 0.22893(8) 0.78824(7) 0.0165 1.0000 Uani . . . . . .
N79 N 0.57067(12) 0.27508(8) 0.79410(8) 0.0189 1.0000 Uani . . . . . .
N80 N 0.62007(12) 0.26975(9) 0.76474(8) 0.0207 1.0000 Uani . . . . . .
C81 C 0.66631(14) 0.31729(11) 0.75826(10) 0.0238 1.0000 Uani . . . . . .
C82 C 0.61585(15) 0.35467(10) 0.71573(10) 0.0224 1.0000 Uani . . . . . .
C83 C 0.65086(17) 0.37955(11) 0.68140(11) 0.0277 1.0000 Uani . . . . . .
C84 C 0.60628(19) 0.41531(11) 0.64334(11) 0.0317 1.0000 Uani . . . . . .
C85 C 0.52685(19) 0.42704(11) 0.63940(11) 0.0308 1.0000 Uani . . . . . .
C86 C 0.49150(18) 0.40280(14) 0.67371(12) 0.0356 1.0000 Uani . . . . . .
C87 C 0.53583(16) 0.36690(13) 0.71156(12) 0.0329 1.0000 Uani . . . . . .
Co1 Co 0.439606(17) 0.223833(12) 0.816997(12) 0.0147 1.0000 Uani . . . . . .
Co101 Co 0.696462(17) 0.257809(12) 0.555673(11) 0.0135 1.0000 Uani . . . . . .
B1 B 0.2821(2) 0.40027(13) 0.57081(13) 0.0296 1.0000 Uani . . . . . .
F14 F 0.20781(11) 0.41772(11) 0.53758(7) 0.0528 1.0000 Uani . . . . . .
F12 F 0.29230(11) 0.42076(9) 0.62105(7) 0.0414 1.0000 Uani . . . . . .
F11 F 0.34375(10) 0.41690(7) 0.55146(7) 0.0357 1.0000 Uani . . . . . .
F13 F 0.2837(2) 0.34439(9) 0.57334(13) 0.0841 1.0000 Uani . . . . . .
B2 B 0.3433(2) 0.08905(12) 0.32576(13) 0.0297 1.0000 Uani . . . . . .
F21 F 0.34038(15) 0.04691(8) 0.29069(8) 0.0519 1.0000 Uani . . . . . .
F22 F 0.40558(11) 0.08064(8) 0.37183(7) 0.0415 1.0000 Uani . . . . . .
F24 F 0.26984(13) 0.09271(9) 0.33637(10) 0.0529 1.0000 Uani . . . . . .
F23 F 0.35574(11) 0.13743(7) 0.30191(7) 0.0343 1.0000 Uani . . . . . .
H1011 H 0.4547 0.3296 0.4212 0.0395 1.0000 Uiso R . . . . .
H1021 H 0.3494 0.3722 0.4416 0.0524 1.0000 Uiso R . . . . .
H1031 H 0.2197 0.3318 0.4161 0.0592 1.0000 Uiso R . . . . .
H1041 H 0.2011 0.2493 0.3753 0.0591 1.0000 Uiso R . . . . .
H1051 H 0.3116 0.2046 0.3590 0.0425 1.0000 Uiso R . . . . .
H1071 H 0.4462 0.2050 0.3534 0.0247 1.0000 Uiso R . . . . .
H1072 H 0.4898 0.2609 0.3586 0.0253 1.0000 Uiso R . . . . .
H1111 H 0.4843 0.1405 0.4353 0.0284 1.0000 Uiso R . . . . .
H1141 H 0.5525 0.0670 0.4983 0.0365 1.0000 Uiso R . . . . .
H1151 H 0.5890 0.0051 0.5670 0.0385 1.0000 Uiso R . . . . .
H1161 H 0.6756 0.0319 0.6502 0.0328 1.0000 Uiso R . . . . .
H1221 H 0.7748 0.0906 0.7372 0.0309 1.0000 Uiso R . . . . .
H1231 H 0.8519 0.1574 0.7951 0.0360 1.0000 Uiso R . . . . .
H1241 H 0.8650 0.2434 0.7610 0.0305 1.0000 Uiso R . . . . .
H1271 H 0.8827 0.3305 0.7265 0.0257 1.0000 Uiso R . . . . .
H1311 H 0.8820 0.4321 0.6942 0.0306 1.0000 Uiso R . . . . .
H1312 H 0.8263 0.4462 0.6367 0.0283 1.0000 Uiso R . . . . .
H1331 H 1.0135 0.4628 0.7091 0.0456 1.0000 Uiso R . . . . .
H1341 H 1.1261 0.4759 0.6792 0.0558 1.0000 Uiso R . . . . .
H1351 H 1.1258 0.4449 0.5969 0.0491 1.0000 Uiso R . . . . .
H1361 H 1.0133 0.4060 0.5401 0.0458 1.0000 Uiso R . . . . .
H1371 H 0.8942 0.3941 0.5668 0.0373 1.0000 Uiso R . . . . .
H1511 H 0.4680 0.1401 0.6115 0.0878 1.0000 Uiso R . . . . .
H1521 H 0.4109 0.0738 0.5450 0.1046 1.0000 Uiso R . . . . .
H1531 H 0.3128 0.0951 0.4724 0.0877 1.0000 Uiso R . . . . .
H1541 H 0.2600 0.1825 0.4571 0.0861 1.0000 Uiso R . . . . .
H1551 H 0.3154 0.2497 0.5215 0.0696 1.0000 Uiso R . . . . .
H1571 H 0.4618 0.2299 0.6465 0.0363 1.0000 Uiso R . . . . .
H1572 H 0.3908 0.2705 0.6135 0.0363 1.0000 Uiso R . . . . .
H1611 H 0.4310 0.3394 0.5527 0.0263 1.0000 Uiso R . . . . .
H1641 H 0.4735 0.4153 0.5081 0.0293 1.0000 Uiso R . . . . .
H1651 H 0.5092 0.4810 0.4572 0.0347 1.0000 Uiso R . . . . .
H1661 H 0.6307 0.4757 0.4365 0.0308 1.0000 Uiso R . . . . .
H1721 H 0.7835 0.4428 0.4280 0.0322 1.0000 Uiso R . . . . .
H1731 H 0.9026 0.3969 0.4306 0.0342 1.0000 Uiso R . . . . .
H1741 H 0.9275 0.3118 0.4693 0.0289 1.0000 Uiso R . . . . .
H1771 H 0.9397 0.2178 0.4971 0.0324 1.0000 Uiso R . . . . .
H1812 H 0.9278 0.1070 0.5817 0.0495 1.0000 Uiso R . . . . .
H1811 H 0.9686 0.1196 0.5356 0.0491 1.0000 Uiso R . . . . .
H1831 H 0.7929 0.0635 0.5566 0.0709 1.0000 Uiso R . . . . .
H1841 H 0.7088 -0.0025 0.5018 0.0846 1.0000 Uiso R . . . . .
H1851 H 0.7332 -0.0293 0.4234 0.1075 1.0000 Uiso R . . . . .
H1861 H 0.8371 0.0118 0.3989 0.1306 1.0000 Uiso R . . . . .
H1871 H 0.9187 0.0784 0.4520 0.1051 1.0000 Uiso R . . . . .
H2021 H 0.4691 0.4708 0.2993 0.0475 1.0000 Uiso R . . . . .
H2041 H 0.4112 0.4661 0.1413 0.0691 1.0000 Uiso R . . . . .
H2043 H 0.4724 0.4211 0.1769 0.0710 1.0000 Uiso R . . . . .
H2042 H 0.3737 0.4159 0.1598 0.0707 1.0000 Uiso R . . . . .
H2051 H 0.3788 0.5422 0.1897 0.0844 1.0000 Uiso R . . . . .
H2053 H 0.3751 0.5322 0.2499 0.0853 1.0000 Uiso R . . . . .
H2052 H 0.3105 0.5043 0.1995 0.0852 1.0000 Uiso R . . . . .
H11 H 0.1872 0.1740 0.6902 0.0570 1.0000 Uiso R . . . . .
H21 H 0.0675 0.1537 0.7124 0.0665 1.0000 Uiso R . . . . .
H31 H -0.0449 0.2087 0.6809 0.0650 1.0000 Uiso R . . . . .
H41 H -0.0427 0.2827 0.6279 0.0510 1.0000 Uiso R . . . . .
H51 H 0.0760 0.3039 0.6080 0.0405 1.0000 Uiso R . . . . .
H71 H 0.2432 0.2241 0.6218 0.0380 1.0000 Uiso R . . . . .
H72 H 0.2113 0.2843 0.6093 0.0382 1.0000 Uiso R . . . . .
H111 H 0.2771 0.3557 0.6843 0.0307 1.0000 Uiso R . . . . .
H141 H 0.3491 0.4247 0.7466 0.0350 1.0000 Uiso R . . . . .
H151 H 0.4179 0.4885 0.8091 0.0396 1.0000 Uiso R . . . . .
H161 H 0.5013 0.4614 0.8910 0.0366 1.0000 Uiso R . . . . .
H221 H 0.5926 0.4012 0.9829 0.0431 1.0000 Uiso R . . . . .
H231 H 0.6479 0.3323 1.0428 0.0512 1.0000 Uiso R . . . . .
H241 H 0.6328 0.2423 1.0167 0.0408 1.0000 Uiso R . . . . .
H271 H 0.6261 0.1495 0.9854 0.0246 1.0000 Uiso R . . . . .
H312 H 0.5376 0.0300 0.9077 0.0281 1.0000 Uiso R . . . . .
H311 H 0.6059 0.0467 0.9611 0.0293 1.0000 Uiso R . . . . .
H331 H 0.7369 0.0216 0.9693 0.0408 1.0000 Uiso R . . . . .
H341 H 0.8423 0.0085 0.9333 0.0487 1.0000 Uiso R . . . . .
H351 H 0.8216 0.0290 0.8435 0.0566 1.0000 Uiso R . . . . .
H361 H 0.6966 0.0541 0.7887 0.0561 1.0000 Uiso R . . . . .
H371 H 0.5880 0.0672 0.8248 0.0431 1.0000 Uiso R . . . . .
H511 H 0.1704 0.3897 0.9270 0.0556 1.0000 Uiso R . . . . .
H521 H 0.0600 0.4436 0.8748 0.0658 1.0000 Uiso R . . . . .
H531 H -0.0069 0.4187 0.7858 0.0647 1.0000 Uiso R . . . . .
H541 H 0.0401 0.3455 0.7470 0.0670 1.0000 Uiso R . . . . .
H551 H 0.1456 0.2914 0.7994 0.0569 1.0000 Uiso R . . . . .
H572 H 0.2034 0.2818 0.9268 0.0425 1.0000 Uiso R . . . . .
H571 H 0.2743 0.3237 0.9243 0.0431 1.0000 Uiso R . . . . .
H611 H 0.1810 0.1970 0.8570 0.0321 1.0000 Uiso R . . . . .
H641 H 0.1805 0.1085 0.8178 0.0373 1.0000 Uiso R . . . . .
H651 H 0.1714 0.0291 0.7696 0.0424 1.0000 Uiso R . . . . .
H661 H 0.2674 0.0110 0.7272 0.0390 1.0000 Uiso R . . . . .
H721 H 0.4097 0.0107 0.6918 0.0376 1.0000 Uiso R . . . . .
H731 H 0.5315 0.0325 0.6758 0.0382 1.0000 Uiso R . . . . .
H741 H 0.5941 0.1138 0.7024 0.0321 1.0000 Uiso R . . . . .
H771 H 0.6419 0.2107 0.7178 0.0268 1.0000 Uiso R . . . . .
H811 H 0.7146 0.3048 0.7495 0.0293 1.0000 Uiso R . . . . .
H812 H 0.6836 0.3369 0.7917 0.0286 1.0000 Uiso R . . . . .
H831 H 0.7053 0.3724 0.6844 0.0332 1.0000 Uiso R . . . . .
H841 H 0.6284 0.4311 0.6187 0.0388 1.0000 Uiso R . . . . .
H851 H 0.4972 0.4513 0.6133 0.0383 1.0000 Uiso R . . . . .
H861 H 0.4384 0.4105 0.6720 0.0435 1.0000 Uiso R . . . . .
H871 H 0.5107 0.3496 0.7341 0.0406 1.0000 Uiso R . . . . .
H2112 H 0.536(2) 0.3684(15) 0.3346(15) 0.0606 1.0000 Uiso D . . . . .
H2111 H 0.571(3) 0.3652(16) 0.3823(14) 0.0638 1.0000 Uiso D . . . . .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.210(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
C101 . C102 . 1.389(4) yes
C101 . C106 . 1.396(4) yes
C101 . H1011 . 0.936 no
C102 . C103 . 1.366(5) yes
C102 . H1021 . 0.958 no
C103 . C104 . 1.362(6) yes
C103 . H1031 . 0.957 no
C104 . C105 . 1.409(4) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.375(4) yes
C105 . H1051 . 0.928 no
C106 . C107 . 1.515(3) yes
C107 . N108 . 1.476(3) yes
C107 . H1071 . 0.954 no
C107 . H1072 . 0.961 no
N108 . N109 . 1.328(3) yes
N108 . C111 . 1.340(3) yes
N109 . N110 . 1.333(3) yes
N110 . C112 . 1.369(3) yes
N110 . Co101 . 1.9559(18) yes
C111 . C112 . 1.382(3) yes
C111 . H1111 . 0.933 no
C112 . C113 . 1.445(3) yes
C113 . C114 . 1.401(3) yes
C113 . C118 . 1.403(3) yes
C114 . C115 . 1.396(4) yes
C114 . H1141 . 0.914 no
C115 . C116 . 1.381(4) yes
C115 . H1151 . 0.947 no
C116 . C117 . 1.396(3) yes
C116 . H1161 . 0.946 no
C117 . C118 . 1.420(3) yes
C117 . C121 . 1.441(3) yes
C118 . N119 . 1.376(3) yes
N119 . C120 . 1.375(3) yes
N119 . Co101 . 1.9237(19) yes
C120 . C121 . 1.429(3) yes
C120 . C125 . 1.402(3) yes
C121 . C122 . 1.399(3) yes
C122 . C123 . 1.386(4) yes
C122 . H1221 . 0.943 no
C123 . C124 . 1.398(4) yes
C123 . H1231 . 0.952 no
C124 . C125 . 1.400(3) yes
C124 . H1241 . 0.938 no
C125 . C126 . 1.452(3) yes
C126 . C127 . 1.382(3) yes
C126 . N128 . 1.366(3) yes
C127 . N130 . 1.343(3) yes
C127 . H1271 . 0.948 no
N128 . N129 . 1.330(3) yes
N128 . Co101 . 1.9524(19) yes
N129 . N130 . 1.330(3) yes
N130 . C131 . 1.474(3) yes
C131 . C132 . 1.505(4) yes
C131 . H1311 . 0.965 no
C131 . H1312 . 1.002 no
C132 . C133 . 1.391(4) yes
C132 . C137 . 1.391(4) yes
C133 . C134 . 1.402(4) yes
C133 . H1331 . 0.970 no
C134 . C135 . 1.378(5) yes
C134 . H1341 . 0.932 no
C135 . C136 . 1.386(4) yes
C135 . H1351 . 0.919 no
C136 . C137 . 1.390(4) yes
C136 . H1361 . 0.966 no
C137 . H1371 . 0.972 no
C151 . C152 . 1.410(7) yes
C151 . C156 . 1.362(5) yes
C151 . H1511 . 0.973 no
C152 . C153 . 1.327(8) yes
C152 . H1521 . 0.953 no
C153 . C154 . 1.362(7) yes
C153 . H1531 . 0.934 no
C154 . C155 . 1.377(6) yes
C154 . H1541 . 0.967 no
C155 . C156 . 1.395(5) yes
C155 . H1551 . 0.971 no
C156 . C157 . 1.501(4) yes
C157 . N158 . 1.476(3) yes
C157 . H1571 . 0.977 no
C157 . H1572 . 0.986 no
N158 . N159 . 1.329(3) yes
N158 . C161 . 1.344(3) yes
N159 . N160 . 1.330(3) yes
N160 . C162 . 1.362(3) yes
N160 . Co101 . 1.9504(19) yes
C161 . C162 . 1.381(3) yes
C161 . H1611 . 0.954 no
C162 . C163 . 1.449(3) yes
C163 . C164 . 1.401(3) yes
C163 . C168 . 1.399(3) yes
C164 . C165 . 1.400(4) yes
C164 . H1641 . 0.954 no
C165 . C166 . 1.382(4) yes
C165 . H1651 . 0.931 no
C166 . C167 . 1.393(3) yes
C166 . H1661 . 0.937 no
C167 . C168 . 1.422(3) yes
C167 . C171 . 1.442(3) yes
C168 . N169 . 1.375(3) yes
N169 . C170 . 1.378(3) yes
N169 . Co101 . 1.9290(19) yes
C170 . C171 . 1.424(3) yes
C170 . C175 . 1.402(3) yes
C171 . C172 . 1.392(3) yes
C172 . C173 . 1.387(4) yes
C172 . H1721 . 0.920 no
C173 . C174 . 1.395(4) yes
C173 . H1731 . 0.940 no
C174 . C175 . 1.401(3) yes
C174 . H1741 . 0.936 no
C175 . C176 . 1.444(3) yes
C176 . C177 . 1.382(3) yes
C176 . N178 . 1.375(3) yes
C177 . N180 . 1.346(3) yes
C177 . H1771 . 0.946 no
N178 . N179 . 1.325(3) yes
N178 . Co101 . 1.9569(19) yes
N179 . N180 . 1.332(3) yes
N180 . C181 . 1.481(4) yes
C181 . C182 . 1.480(6) yes
C181 . H1812 . 0.982 no
C181 . H1811 . 0.972 no
C182 . C183 . 1.406(5) yes
C182 . C187 . 1.387(6) yes
C183 . C184 . 1.371(7) yes
C183 . H1831 . 0.973 no
C184 . C185 . 1.378(7) yes
C184 . H1841 . 0.979 no
C185 . C186 . 1.355(8) yes
C185 . H1851 . 0.979 no
C186 . C187 . 1.387(7) yes
C186 . H1861 . 0.949 no
C187 . H1871 . 0.962 no
O201 . C202 . 1.225(4) yes
C202 . N203 . 1.330(4) yes
C202 . H2021 . 0.980 no
N203 . C204 . 1.457(4) yes
N203 . C205 . 1.462(4) yes
C204 . H2041 . 0.987 no
C204 . H2043 . 1.005 no
C204 . H2042 . 1.002 no
C205 . H2051 . 0.991 no
C205 . H2053 . 0.998 no
C205 . H2052 . 0.988 no
O211 . H2112 . 0.873(18) no
O211 . H2111 . 0.851(19) no
C1 . C2 . 1.396(5) yes
C1 . C6 . 1.404(4) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.393(5) yes
C2 . H21 . 0.955 no
C3 . C4 . 1.385(6) yes
C3 . H31 . 0.934 no
C4 . C5 . 1.400(5) yes
C4 . H41 . 0.938 no
C5 . C6 . 1.388(4) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.512(4) yes
C7 . N8 . 1.475(3) yes
C7 . H71 . 0.975 no
C7 . H72 . 0.960 no
N8 . N9 . 1.331(3) yes
N8 . C11 . 1.344(4) yes
N9 . N10 . 1.325(3) yes
N10 . C12 . 1.366(3) yes
N10 . Co1 . 1.9453(19) yes
C11 . C12 . 1.383(3) yes
C11 . H111 . 0.932 no
C12 . C13 . 1.450(4) yes
C13 . C14 . 1.408(4) yes
C13 . C18 . 1.402(3) yes
C14 . C15 . 1.395(4) yes
C14 . H141 . 0.946 no
C15 . C16 . 1.388(4) yes
C15 . H151 . 0.939 no
C16 . C17 . 1.391(4) yes
C16 . H161 . 0.929 no
C17 . C18 . 1.430(3) yes
C17 . C21 . 1.439(3) yes
C18 . N19 . 1.376(3) yes
N19 . C20 . 1.377(3) yes
N19 . Co1 . 1.923(2) yes
C20 . C21 . 1.425(3) yes
C20 . C25 . 1.404(3) yes
C21 . C22 . 1.396(4) yes
C22 . C23 . 1.380(4) yes
C22 . H221 . 0.951 no
C23 . C24 . 1.398(4) yes
C23 . H231 . 0.926 no
C24 . C25 . 1.397(3) yes
C24 . H241 . 0.939 no
C25 . C26 . 1.447(3) yes
C26 . C27 . 1.379(3) yes
C26 . N28 . 1.372(3) yes
C27 . N30 . 1.342(3) yes
C27 . H271 . 0.925 no
N28 . N29 . 1.330(3) yes
N28 . Co1 . 1.9471(19) yes
N29 . N30 . 1.330(3) yes
N30 . C31 . 1.480(3) yes
C31 . C32 . 1.501(4) yes
C31 . H312 . 1.007 no
C31 . H311 . 0.977 no
C32 . C33 . 1.392(4) yes
C32 . C37 . 1.392(4) yes
C33 . C34 . 1.386(4) yes
C33 . H331 . 0.961 no
C34 . C35 . 1.395(5) yes
C34 . H341 . 0.949 no
C35 . C36 . 1.383(5) yes
C35 . H351 . 0.931 no
C36 . C37 . 1.394(4) yes
C36 . H361 . 0.954 no
C37 . H371 . 0.967 no
C51 . C52 . 1.392(5) yes
C51 . C56 . 1.398(5) yes
C51 . H511 . 1.002 no
C52 . C53 . 1.396(6) yes
C52 . H521 . 0.995 no
C53 . C54 . 1.363(6) yes
C53 . H531 . 0.982 no
C54 . C55 . 1.405(5) yes
C54 . H541 . 0.981 no
C55 . C56 . 1.368(5) yes
C55 . H551 . 0.948 no
C56 . C57 . 1.491(4) yes
C57 . N58 . 1.464(3) yes
C57 . H572 . 0.981 no
C57 . H571 . 0.996 no
N58 . N59 . 1.328(3) yes
N58 . C61 . 1.341(4) yes
N59 . N60 . 1.326(3) yes
N60 . C62 . 1.365(3) yes
N60 . Co1 . 1.9426(19) yes
C61 . C62 . 1.377(3) yes
C61 . H611 . 0.915 no
C62 . C63 . 1.442(4) yes
C63 . C64 . 1.399(4) yes
C63 . C68 . 1.401(3) yes
C64 . C65 . 1.395(4) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.381(4) yes
C65 . H651 . 0.947 no
C66 . C67 . 1.403(4) yes
C66 . H661 . 0.919 no
C67 . C68 . 1.418(4) yes
C67 . C71 . 1.434(4) yes
C68 . N69 . 1.378(3) yes
N69 . C70 . 1.369(3) yes
N69 . Co1 . 1.917(2) yes
C70 . C71 . 1.429(3) yes
C70 . C75 . 1.403(3) yes
C71 . C72 . 1.393(4) yes
C72 . C73 . 1.385(4) yes
C72 . H721 . 0.936 no
C73 . C74 . 1.405(4) yes
C73 . H731 . 0.934 no
C74 . C75 . 1.406(3) yes
C74 . H741 . 0.938 no
C75 . C76 . 1.453(3) yes
C76 . C77 . 1.379(3) yes
C76 . N78 . 1.367(3) yes
C77 . N80 . 1.343(3) yes
C77 . H771 . 0.940 no
N78 . N79 . 1.330(3) yes
N78 . Co1 . 1.9449(19) yes
N79 . N80 . 1.332(3) yes
N80 . C81 . 1.466(3) yes
C81 . C82 . 1.514(4) yes
C81 . H811 . 0.986 no
C81 . H812 . 0.977 no
C82 . C83 . 1.387(3) yes
C82 . C87 . 1.391(4) yes
C83 . C84 . 1.387(4) yes
C83 . H831 . 0.940 no
C84 . C85 . 1.380(4) yes
C84 . H841 . 0.942 no
C85 . C86 . 1.384(4) yes
C85 . H851 . 0.943 no
C86 . C87 . 1.385(4) yes
C86 . H861 . 0.928 no
C87 . H871 . 0.946 no
B1 . F14 . 1.388(4) yes
B1 . F12 . 1.389(4) yes
B1 . F11 . 1.384(4) yes
B1 . F13 . 1.387(4) yes
B2 . F21 . 1.391(4) yes
B2 . F22 . 1.376(4) yes
B2 . F24 . 1.390(4) yes
B2 . F23 . 1.404(3) 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
C102 . C101 . C106 . 120.4(3) yes
C102 . C101 . H1011 . 120.0 no
C106 . C101 . H1011 . 119.6 no
C101 . C102 . C103 . 120.0(3) yes
C101 . C102 . H1021 . 118.4 no
C103 . C102 . H1021 . 121.6 no
C102 . C103 . C104 . 120.4(3) yes
C102 . C103 . H1031 . 121.1 no
C104 . C103 . H1031 . 118.6 no
C103 . C104 . C105 . 120.5(3) yes
C103 . C104 . H1041 . 119.7 no
C105 . C104 . H1041 . 119.8 no
C104 . C105 . C106 . 119.5(3) yes
C104 . C105 . H1051 . 121.5 no
C106 . C105 . H1051 . 118.9 no
C101 . C106 . C105 . 119.2(3) yes
C101 . C106 . C107 . 119.6(2) yes
C105 . C106 . C107 . 121.2(2) yes
C106 . C107 . N108 . 110.45(18) yes
C106 . C107 . H1071 . 110.9 no
N108 . C107 . H1071 . 106.5 no
C106 . C107 . H1072 . 109.6 no
N108 . C107 . H1072 . 109.8 no
H1071 . C107 . H1072 . 109.6 no
C107 . N108 . N109 . 119.86(19) yes
C107 . N108 . C111 . 127.2(2) yes
N109 . N108 . C111 . 112.69(19) yes
N108 . N109 . N110 . 105.61(18) yes
N109 . N110 . C112 . 110.11(18) yes
N109 . N110 . Co101 . 118.99(14) yes
C112 . N110 . Co101 . 129.34(16) yes
N108 . C111 . C112 . 105.0(2) yes
N108 . C111 . H1111 . 125.5 no
C112 . C111 . H1111 . 129.4 no
C111 . C112 . N110 . 106.5(2) yes
C111 . C112 . C113 . 130.2(2) yes
N110 . C112 . C113 . 123.3(2) yes
C112 . C113 . C114 . 121.7(2) yes
C112 . C113 . C118 . 120.3(2) yes
C114 . C113 . C118 . 118.0(2) yes
C113 . C114 . C115 . 121.4(2) yes
C113 . C114 . H1141 . 118.8 no
C115 . C114 . H1141 . 119.8 no
C114 . C115 . C116 . 120.9(2) yes
C114 . C115 . H1151 . 119.7 no
C116 . C115 . H1151 . 119.5 no
C115 . C116 . C117 . 118.9(2) yes
C115 . C116 . H1161 . 122.4 no
C117 . C116 . H1161 . 118.6 no
C116 . C117 . C118 . 120.7(2) yes
C116 . C117 . C121 . 134.4(2) yes
C118 . C117 . C121 . 104.9(2) yes
C117 . C118 . C113 . 120.1(2) yes
C117 . C118 . N119 . 112.3(2) yes
C113 . C118 . N119 . 127.6(2) yes
C118 . N119 . C120 . 105.68(18) yes
C118 . N119 . Co101 . 127.36(15) yes
C120 . N119 . Co101 . 126.68(15) yes
N119 . C120 . C121 . 111.4(2) yes
N119 . C120 . C125 . 128.8(2) yes
C121 . C120 . C125 . 119.8(2) yes
C117 . C121 . C120 . 105.7(2) yes
C117 . C121 . C122 . 133.9(2) yes
C120 . C121 . C122 . 120.4(2) yes
C121 . C122 . C123 . 119.3(2) yes
C121 . C122 . H1221 . 118.2 no
C123 . C122 . H1221 . 122.5 no
C122 . C123 . C124 . 120.4(2) yes
C122 . C123 . H1231 . 120.3 no
C124 . C123 . H1231 . 119.3 no
C123 . C124 . C125 . 121.7(2) yes
C123 . C124 . H1241 . 121.5 no
C125 . C124 . H1241 . 116.8 no
C120 . C125 . C124 . 118.4(2) yes
C120 . C125 . C126 . 119.9(2) yes
C124 . C125 . C126 . 121.7(2) yes
C125 . C126 . C127 . 130.1(2) yes
C125 . C126 . N128 . 123.4(2) yes
C127 . C126 . N128 . 106.5(2) yes
C126 . C127 . N130 . 105.0(2) yes
C126 . C127 . H1271 . 128.6 no
N130 . C127 . H1271 . 126.3 no
C126 . N128 . N129 . 110.41(18) yes
C126 . N128 . Co101 . 130.15(16) yes
N129 . N128 . Co101 . 119.43(15) yes
N128 . N129 . N130 . 105.53(18) yes
C127 . N130 . N129 . 112.5(2) yes
C127 . N130 . C131 . 128.8(2) yes
N129 . N130 . C131 . 118.7(2) yes
N130 . C131 . C132 . 113.1(2) yes
N130 . C131 . H1311 . 108.6 no
C132 . C131 . H1311 . 108.6 no
N130 . C131 . H1312 . 110.3 no
C132 . C131 . H1312 . 109.6 no
H1311 . C131 . H1312 . 106.4 no
C131 . C132 . C133 . 119.8(2) yes
C131 . C132 . C137 . 120.7(2) yes
C133 . C132 . C137 . 119.3(3) yes
C132 . C133 . C134 . 119.7(3) yes
C132 . C133 . H1331 . 120.0 no
C134 . C133 . H1331 . 120.3 no
C133 . C134 . C135 . 120.9(3) yes
C133 . C134 . H1341 . 119.4 no
C135 . C134 . H1341 . 119.7 no
C134 . C135 . C136 . 119.1(3) yes
C134 . C135 . H1351 . 121.2 no
C136 . C135 . H1351 . 119.7 no
C135 . C136 . C137 . 120.8(3) yes
C135 . C136 . H1361 . 116.9 no
C137 . C136 . H1361 . 122.2 no
C132 . C137 . C136 . 120.2(3) yes
C132 . C137 . H1371 . 119.2 no
C136 . C137 . H1371 . 120.7 no
C152 . C151 . C156 . 120.8(4) yes
C152 . C151 . H1511 . 119.9 no
C156 . C151 . H1511 . 119.2 no
C151 . C152 . C153 . 120.4(5) yes
C151 . C152 . H1521 . 121.5 no
C153 . C152 . H1521 . 118.1 no
C152 . C153 . C154 . 120.6(5) yes
C152 . C153 . H1531 . 117.6 no
C154 . C153 . H1531 . 121.8 no
C153 . C154 . C155 . 119.7(5) yes
C153 . C154 . H1541 . 120.0 no
C155 . C154 . H1541 . 120.3 no
C154 . C155 . C156 . 121.5(4) yes
C154 . C155 . H1551 . 121.4 no
C156 . C155 . H1551 . 117.2 no
C155 . C156 . C151 . 117.1(4) yes
C155 . C156 . C157 . 120.3(3) yes
C151 . C156 . C157 . 122.3(3) yes
C156 . C157 . N158 . 109.7(2) yes
C156 . C157 . H1571 . 110.2 no
N158 . C157 . H1571 . 108.4 no
C156 . C157 . H1572 . 108.5 no
N158 . C157 . H1572 . 108.4 no
H1571 . C157 . H1572 . 111.6 no
C157 . N158 . N159 . 119.1(2) yes
C157 . N158 . C161 . 127.2(2) yes
N159 . N158 . C161 . 112.86(19) yes
N158 . N159 . N160 . 105.11(19) yes
N159 . N160 . C162 . 110.72(18) yes
N159 . N160 . Co101 . 119.23(15) yes
C162 . N160 . Co101 . 128.61(15) yes
N158 . C161 . C162 . 104.7(2) yes
N158 . C161 . H1611 . 124.7 no
C162 . C161 . H1611 . 130.6 no
C161 . C162 . N160 . 106.6(2) yes
C161 . C162 . C163 . 129.8(2) yes
N160 . C162 . C163 . 123.6(2) yes
C162 . C163 . C164 . 121.6(2) yes
C162 . C163 . C168 . 120.6(2) yes
C164 . C163 . C168 . 117.8(2) yes
C163 . C164 . C165 . 121.2(2) yes
C163 . C164 . H1641 . 118.9 no
C165 . C164 . H1641 . 120.0 no
C164 . C165 . C166 . 121.2(2) yes
C164 . C165 . H1651 . 118.5 no
C166 . C165 . H1651 . 120.4 no
C165 . C166 . C167 . 118.7(2) yes
C165 . C166 . H1661 . 121.3 no
C167 . C166 . H1661 . 120.0 no
C166 . C167 . C168 . 120.5(2) yes
C166 . C167 . C171 . 134.0(2) yes
C168 . C167 . C171 . 105.4(2) yes
C167 . C168 . C163 . 120.5(2) yes
C167 . C168 . N169 . 111.7(2) yes
C163 . C168 . N169 . 127.7(2) yes
C168 . N169 . C170 . 105.86(18) yes
C168 . N169 . Co101 . 126.59(15) yes
C170 . N169 . Co101 . 126.58(16) yes
N169 . C170 . C171 . 111.6(2) yes
N169 . C170 . C175 . 128.2(2) yes
C171 . C170 . C175 . 120.2(2) yes
C167 . C171 . C170 . 105.31(19) yes
C167 . C171 . C172 . 134.0(2) yes
C170 . C171 . C172 . 120.7(2) yes
C171 . C172 . C173 . 118.9(2) yes
C171 . C172 . H1721 . 118.8 no
C173 . C172 . H1721 . 122.3 no
C172 . C173 . C174 . 120.8(2) yes
C172 . C173 . H1731 . 119.3 no
C174 . C173 . H1731 . 119.8 no
C173 . C174 . C175 . 121.5(2) yes
C173 . C174 . H1741 . 120.0 no
C175 . C174 . H1741 . 118.5 no
C170 . C175 . C174 . 118.0(2) yes
C170 . C175 . C176 . 120.4(2) yes
C174 . C175 . C176 . 121.6(2) yes
C175 . C176 . C177 . 130.7(2) yes
C175 . C176 . N178 . 123.0(2) yes
C177 . C176 . N178 . 106.3(2) yes
C176 . C177 . N180 . 105.1(2) yes
C176 . C177 . H1771 . 127.4 no
N180 . C177 . H1771 . 127.5 no
C176 . N178 . N179 . 110.41(19) yes
C176 . N178 . Co101 . 129.98(17) yes
N179 . N178 . Co101 . 119.60(15) yes
N178 . N179 . N180 . 105.7(2) yes
C177 . N180 . N179 . 112.5(2) yes
C177 . N180 . C181 . 128.5(2) yes
N179 . N180 . C181 . 118.9(2) yes
N180 . C181 . C182 . 111.3(3) yes
N180 . C181 . H1812 . 107.2 no
C182 . C181 . H1812 . 109.1 no
N180 . C181 . H1811 . 108.3 no
C182 . C181 . H1811 . 108.7 no
H1812 . C181 . H1811 . 112.3 no
C181 . C182 . C183 . 121.1(3) yes
C181 . C182 . C187 . 121.4(4) yes
C183 . C182 . C187 . 117.6(4) yes
C182 . C183 . C184 . 120.8(4) yes
C182 . C183 . H1831 . 117.7 no
C184 . C183 . H1831 . 121.5 no
C183 . C184 . C185 . 120.1(5) yes
C183 . C184 . H1841 . 120.1 no
C185 . C184 . H1841 . 119.7 no
C184 . C185 . C186 . 120.2(5) yes
C184 . C185 . H1851 . 119.6 no
C186 . C185 . H1851 . 120.2 no
C185 . C186 . C187 . 120.5(5) yes
C185 . C186 . H1861 . 120.6 no
C187 . C186 . H1861 . 118.9 no
C182 . C187 . C186 . 120.8(5) yes
C182 . C187 . H1871 . 118.1 no
C186 . C187 . H1871 . 121.2 no
O201 . C202 . N203 . 124.8(3) yes
O201 . C202 . H2021 . 115.4 no
N203 . C202 . H2021 . 119.9 no
C202 . N203 . C204 . 120.4(3) yes
C202 . N203 . C205 . 123.0(3) yes
C204 . N203 . C205 . 116.5(3) yes
N203 . C204 . H2041 . 112.9 no
N203 . C204 . H2043 . 110.6 no
H2041 . C204 . H2043 . 109.6 no
N203 . C204 . H2042 . 111.6 no
H2041 . C204 . H2042 . 102.7 no
H2043 . C204 . H2042 . 109.2 no
N203 . C205 . H2051 . 109.9 no
N203 . C205 . H2053 . 109.3 no
H2051 . C205 . H2053 . 111.2 no
N203 . C205 . H2052 . 110.1 no
H2051 . C205 . H2052 . 107.5 no
H2053 . C205 . H2052 . 108.8 no
H2112 . O211 . H2111 . 91(4) no
C2 . C1 . C6 . 120.1(3) yes
C2 . C1 . H11 . 120.9 no
C6 . C1 . H11 . 119.0 no
C1 . C2 . C3 . 119.7(3) yes
C1 . C2 . H21 . 121.5 no
C3 . C2 . H21 . 118.8 no
C2 . C3 . C4 . 120.4(3) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 120.0(3) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 120.1(3) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 119.6 no
C1 . C6 . C5 . 119.7(3) yes
C1 . C6 . C7 . 119.9(3) yes
C5 . C6 . C7 . 120.4(3) yes
C6 . C7 . N8 . 111.0(2) yes
C6 . C7 . H71 . 112.9 no
N8 . C7 . H71 . 104.6 no
C6 . C7 . H72 . 111.7 no
N8 . C7 . H72 . 105.6 no
H71 . C7 . H72 . 110.6 no
C7 . N8 . N9 . 118.1(2) yes
C7 . N8 . C11 . 129.1(2) yes
N9 . N8 . C11 . 112.4(2) yes
N8 . N9 . N10 . 105.5(2) yes
N9 . N10 . C12 . 110.83(19) yes
N9 . N10 . Co1 . 119.05(16) yes
C12 . N10 . Co1 . 129.88(16) yes
N8 . C11 . C12 . 105.2(2) yes
N8 . C11 . H111 . 126.6 no
C12 . C11 . H111 . 128.2 no
C11 . C12 . N10 . 106.1(2) yes
C11 . C12 . C13 . 130.3(2) yes
N10 . C12 . C13 . 123.6(2) yes
C12 . C13 . C14 . 121.9(2) yes
C12 . C13 . C18 . 120.2(2) yes
C14 . C13 . C18 . 117.9(2) yes
C13 . C14 . C15 . 121.5(2) yes
C13 . C14 . H141 . 118.6 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.8(3) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 119.2 no
C15 . C16 . C17 . 119.1(3) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.8 no
C16 . C17 . C18 . 120.5(2) yes
C16 . C17 . C21 . 134.3(2) yes
C18 . C17 . C21 . 105.2(2) yes
C17 . C18 . C13 . 120.2(2) yes
C17 . C18 . N19 . 111.8(2) yes
C13 . C18 . N19 . 128.0(2) yes
C18 . N19 . C20 . 105.67(19) yes
C18 . N19 . Co1 . 127.25(15) yes
C20 . N19 . Co1 . 127.05(16) yes
N19 . C20 . C21 . 111.9(2) yes
N19 . C20 . C25 . 128.1(2) yes
C21 . C20 . C25 . 120.0(2) yes
C17 . C21 . C20 . 105.4(2) yes
C17 . C21 . C22 . 133.9(2) yes
C20 . C21 . C22 . 120.6(2) yes
C21 . C22 . C23 . 119.0(3) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.8 no
C22 . C23 . C24 . 120.7(3) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.2 no
C23 . C24 . C25 . 121.8(3) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 117.6 no
C20 . C25 . C24 . 117.8(2) yes
C20 . C25 . C26 . 120.4(2) yes
C24 . C25 . C26 . 121.8(2) yes
C25 . C26 . C27 . 130.4(2) yes
C25 . C26 . N28 . 123.4(2) yes
C27 . C26 . N28 . 106.2(2) yes
C26 . C27 . N30 . 105.4(2) yes
C26 . C27 . H271 . 129.0 no
N30 . C27 . H271 . 125.6 no
C26 . N28 . N29 . 110.34(19) yes
C26 . N28 . Co1 . 129.92(16) yes
N29 . N28 . Co1 . 119.70(15) yes
N28 . N29 . N30 . 105.65(19) yes
C27 . N30 . N29 . 112.4(2) yes
C27 . N30 . C31 . 128.9(2) yes
N29 . N30 . C31 . 118.3(2) yes
N30 . C31 . C32 . 110.0(2) yes
N30 . C31 . H312 . 111.5 no
C32 . C31 . H312 . 113.3 no
N30 . C31 . H311 . 106.7 no
C32 . C31 . H311 . 107.7 no
H312 . C31 . H311 . 107.3 no
C31 . C32 . C33 . 120.5(3) yes
C31 . C32 . C37 . 119.6(2) yes
C33 . C32 . C37 . 120.0(3) yes
C32 . C33 . C34 . 119.9(3) yes
C32 . C33 . H331 . 119.3 no
C34 . C33 . H331 . 120.7 no
C33 . C34 . C35 . 119.7(3) yes
C33 . C34 . H341 . 118.8 no
C35 . C34 . H341 . 121.5 no
C34 . C35 . C36 . 120.7(3) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.2 no
C35 . C36 . C37 . 119.4(3) yes
C35 . C36 . H361 . 118.6 no
C37 . C36 . H361 . 122.0 no
C36 . C37 . C32 . 120.2(3) yes
C36 . C37 . H371 . 120.1 no
C32 . C37 . H371 . 119.7 no
C52 . C51 . C56 . 120.4(4) yes
C52 . C51 . H511 . 119.2 no
C56 . C51 . H511 . 120.4 no
C51 . C52 . C53 . 119.0(4) yes
C51 . C52 . H521 . 121.1 no
C53 . C52 . H521 . 119.9 no
C52 . C53 . C54 . 120.6(3) yes
C52 . C53 . H531 . 119.4 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 120.3(4) yes
C53 . C54 . H541 . 120.7 no
C55 . C54 . H541 . 119.0 no
C54 . C55 . C56 . 120.0(4) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 120.5 no
C51 . C56 . C55 . 119.8(3) yes
C51 . C56 . C57 . 116.5(3) yes
C55 . C56 . C57 . 123.6(3) yes
C56 . C57 . N58 . 114.4(3) yes
C56 . C57 . H572 . 106.3 no
N58 . C57 . H572 . 107.9 no
C56 . C57 . H571 . 107.6 no
N58 . C57 . H571 . 109.8 no
H572 . C57 . H571 . 110.7 no
C57 . N58 . N59 . 118.1(2) yes
C57 . N58 . C61 . 129.4(2) yes
N59 . N58 . C61 . 112.4(2) yes
N58 . N59 . N60 . 105.3(2) yes
N59 . N60 . C62 . 110.87(19) yes
N59 . N60 . Co1 . 119.16(16) yes
C62 . N60 . Co1 . 129.51(17) yes
N58 . C61 . C62 . 105.4(2) yes
N58 . C61 . H611 . 126.5 no
C62 . C61 . H611 . 128.1 no
C61 . C62 . N60 . 106.0(2) yes
C61 . C62 . C63 . 130.6(2) yes
N60 . C62 . C63 . 123.4(2) yes
C62 . C63 . C64 . 121.5(2) yes
C62 . C63 . C68 . 120.7(2) yes
C64 . C63 . C68 . 117.9(3) yes
C63 . C64 . C65 . 121.5(3) yes
C63 . C64 . H641 . 117.8 no
C65 . C64 . H641 . 120.7 no
C64 . C65 . C66 . 120.9(3) yes
C64 . C65 . H651 . 118.8 no
C66 . C65 . H651 . 120.3 no
C65 . C66 . C67 . 118.9(3) yes
C65 . C66 . H661 . 120.6 no
C67 . C66 . H661 . 120.4 no
C66 . C67 . C68 . 120.2(2) yes
C66 . C67 . C71 . 134.1(3) yes
C68 . C67 . C71 . 105.7(2) yes
C67 . C68 . C63 . 120.6(2) yes
C67 . C68 . N69 . 111.3(2) yes
C63 . C68 . N69 . 128.1(2) yes
C68 . N69 . C70 . 106.3(2) yes
C68 . N69 . Co1 . 126.42(17) yes
C70 . N69 . Co1 . 127.04(16) yes
N69 . C70 . C71 . 111.3(2) yes
N69 . C70 . C75 . 128.2(2) yes
C71 . C70 . C75 . 120.5(2) yes
C67 . C71 . C70 . 105.4(2) yes
C67 . C71 . C72 . 134.4(2) yes
C70 . C71 . C72 . 120.1(2) yes
C71 . C72 . C73 . 119.4(3) yes
C71 . C72 . H721 . 120.5 no
C73 . C72 . H721 . 120.2 no
C72 . C73 . C74 . 120.9(2) yes
C72 . C73 . H731 . 121.4 no
C74 . C73 . H731 . 117.7 no
C73 . C74 . C75 . 121.0(3) yes
C73 . C74 . H741 . 119.1 no
C75 . C74 . H741 . 119.9 no
C74 . C75 . C70 . 118.0(2) yes
C74 . C75 . C76 . 121.7(2) yes
C70 . C75 . C76 . 120.2(2) yes
C75 . C76 . C77 . 131.0(2) yes
C75 . C76 . N78 . 122.5(2) yes
C77 . C76 . N78 . 106.3(2) yes
C76 . C77 . N80 . 105.2(2) yes
C76 . C77 . H771 . 129.8 no
N80 . C77 . H771 . 125.0 no
C76 . N78 . N79 . 110.63(19) yes
C76 . N78 . Co1 . 130.37(16) yes
N79 . N78 . Co1 . 118.33(15) yes
N78 . N79 . N80 . 105.22(19) yes
C77 . N80 . N79 . 112.6(2) yes
C77 . N80 . C81 . 129.3(2) yes
N79 . N80 . C81 . 117.6(2) yes
N80 . C81 . C82 . 111.7(2) yes
N80 . C81 . H811 . 108.1 no
C82 . C81 . H811 . 110.7 no
N80 . C81 . H812 . 108.6 no
C82 . C81 . H812 . 108.7 no
H811 . C81 . H812 . 109.1 no
C81 . C82 . C83 . 119.6(2) yes
C81 . C82 . C87 . 121.7(2) yes
C83 . C82 . C87 . 118.6(2) yes
C82 . C83 . C84 . 120.4(3) yes
C82 . C83 . H831 . 119.5 no
C84 . C83 . H831 . 120.1 no
C83 . C84 . C85 . 120.6(2) yes
C83 . C84 . H841 . 121.3 no
C85 . C84 . H841 . 118.1 no
C84 . C85 . C86 . 119.6(3) yes
C84 . C85 . H851 . 119.7 no
C86 . C85 . H851 . 120.7 no
C85 . C86 . C87 . 119.9(3) yes
C85 . C86 . H861 . 120.9 no
C87 . C86 . H861 . 119.2 no
C82 . C87 . C86 . 121.0(3) yes
C82 . C87 . H871 . 119.6 no
C86 . C87 . H871 . 119.4 no
N28 . Co1 . N10 . 178.06(8) yes
N28 . Co1 . N78 . 91.10(8) yes
N10 . Co1 . N78 . 89.33(8) yes
N28 . Co1 . N60 . 92.60(8) yes
N10 . Co1 . N60 . 87.05(8) yes
N78 . Co1 . N60 . 175.68(8) yes
N28 . Co1 . N19 . 91.00(8) yes
N10 . Co1 . N19 . 90.90(8) yes
N78 . Co1 . N19 . 89.39(8) yes
N60 . Co1 . N19 . 88.32(9) yes
N28 . Co1 . N69 . 88.51(8) yes
N10 . Co1 . N69 . 89.59(8) yes
N78 . Co1 . N69 . 90.77(8) yes
N60 . Co1 . N69 . 91.55(9) yes
N19 . Co1 . N69 . 179.48(8) yes
N178 . Co101 . N110 . 93.21(8) yes
N178 . Co101 . N128 . 89.93(8) yes
N110 . Co101 . N128 . 176.54(8) yes
N178 . Co101 . N160 . 177.17(8) yes
N110 . Co101 . N160 . 84.44(8) yes
N128 . Co101 . N160 . 92.45(8) yes
N178 . Co101 . N169 . 90.21(8) yes
N110 . Co101 . N169 . 90.18(8) yes
N128 . Co101 . N169 . 88.36(8) yes
N160 . Co101 . N169 . 91.38(8) yes
N178 . Co101 . N119 . 88.37(8) yes
N110 . Co101 . N119 . 90.65(8) yes
N128 . Co101 . N119 . 90.89(8) yes
N160 . Co101 . N119 . 90.08(8) yes
N169 . Co101 . N119 . 178.39(8) yes
F14 . B1 . F12 . 108.4(3) yes
F14 . B1 . F11 . 110.0(2) yes
F12 . B1 . F11 . 111.4(3) yes
F14 . B1 . F13 . 110.0(3) yes
F12 . B1 . F13 . 108.9(3) yes
F11 . B1 . F13 . 108.1(3) yes
F21 . B2 . F22 . 109.8(3) yes
F21 . B2 . F24 . 109.8(3) yes
F22 . B2 . F24 . 110.2(3) yes
F21 . B2 . F23 . 108.5(3) yes
F22 . B2 . F23 . 110.1(2) yes
F24 . B2 . F23 . 108.3(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
C107 . H1072 . O211 . 152.52(8) 0.961 2.414 3.297(4) yes
C57 . H572 . N109 4_455 153.70(8) 0.981 2.544 3.451(4) yes
C61 . H611 . O211 4_455 175.47(9) 0.915 2.285 3.198(4) yes
C87 . H871 . N79 . 124.56(8) 0.946 2.454 3.090(4) yes
O211 . H2112 . O201 . 154(4) 0.873 1.906 2.720(4) yes

_iucr_refine_instructions_details_constraints 
;
#
# Punched on 30/06/16 at 16:25:34
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT C    (  101 ,X'S,U'S)  UNTIL F    (   23 ) 
CONT H    ( 2112 ,X'S)  UNTIL H    ( 2111 ) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) H   (1072,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) 
RIDE C   ( 153,X'S) H   (1531,X'S) 
RIDE C   ( 154,X'S) H   (1541,X'S) 
RIDE C   ( 155,X'S) H   (1551,X'S) 
RIDE C   ( 157,X'S) H   (1571,X'S) H   (1572,X'S) 
RIDE C   ( 161,X'S) H   (1611,X'S) 
RIDE C   ( 164,X'S) H   (1641,X'S) 
RIDE C   ( 165,X'S) H   (1651,X'S) 
RIDE C   ( 166,X'S) H   (1661,X'S) 
RIDE C   ( 172,X'S) H   (1721,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) 
RIDE C   ( 174,X'S) H   (1741,X'S) 
RIDE C   ( 177,X'S) H   (1771,X'S) 
RIDE C   ( 181,X'S) H   (1812,X'S) H   (1811,X'S) 
RIDE C   ( 183,X'S) H   (1831,X'S) 
RIDE C   ( 184,X'S) H   (1841,X'S) 
RIDE C   ( 185,X'S) H   (1851,X'S) 
RIDE C   ( 186,X'S) H   (1861,X'S) 
RIDE C   ( 187,X'S) H   (1871,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) H   (2043,X'S) H   (2042,X'S) 
RIDE C   ( 205,X'S) H   (2051,X'S) H   (2053,X'S) H   (2052,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
END     
;

_iucr_refine_instructions_details_restraints 
;
#
# Punched on 30/06/16 at 16:25:34
#
#LIST     16                                                                    
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 211) TO H(2112) 
CONT O ( 211) TO H(2111) 
REST 0.062, 0.002 = H(2112,U[ISO]) 
REST 0.062, 0.002 = H(2111,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
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_MSB137_compound4
_database_code_depnum_ccdc_archive 'CCDC 1510202'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
#==============================================================================
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.000 0.000 347 66 ' '
2 0.500 -0.500 0.500 438 90 ' '
_platon_squeeze_details          
;
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
The data are of relatively low quality, and it was necessary to use copious
restraints to achieve a chemically-sensible refinement. Nevertheless the 
connectivity of the complex is clear, and some conclusions about bond lengths
and angles may be drawn.

The asymmetric unit cell contains one CoL2 complex, one BF anion and two 
diethyl ether solvates. One of these diethyl ether molecules is located on a 
symmetry position such that only half it is located within the asymmetric unit
cell. An additional area of diffuse electron density was present, which 
appeared to arise from disordered solvent molecules. It was not possible to
refine this sensibly and so PLATON-SQUEEZE was used to include this electron
density in the refinement. A separate refinement where PLATON-SQUEEZE was used
to incorporate the electron density for all the solvent molecules did not lead
to a significantly better refinement, and so is not included.

The tetrafluoroborate anion and one the diethyl ether on a symmetry position
are disordered. This was modeled over two positions in each case (3:2 and 1:1).

It was necessary to apply restraints to the bond lengths and angles of the 
disordered anion, solvent molecules, t-butyl groups and some benzene rings in
order to achieve a chemically-sensible refinement. Additionally, it was 
necessary to add thermal and vibrational ellipsoid restraints to all atoms.

Despite this, a fully anisotropic refinement (of non-H atoms) was possible,
and no restraints were added to the bond lengths or angles of the 
triazole/carbazole part of the ligand.

Hydrogen atoms were inserted at calculated positions.
;

_cell_length_a                   15.7973(3)
_cell_length_b                   16.5287(4)
_cell_length_c                   18.5432(4)
_cell_angle_alpha                72.8513(19)
_cell_angle_beta                 74.9270(19)
_cell_angle_gamma                67.484(2)
_cell_volume                     4214.09(9)

_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 0.0181 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'
N 0.0311 0.0180 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'
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'
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'
O 0.0492 0.0322 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'

_cell_formula_units_Z            2

_chemical_formula_sum            'C82 H91 B1 Co1 F4 N14 O1.5'
_chemical_formula_moiety         'C76 H76 Co N14, B F4, 1.5(C4 H10 O)'
_chemical_compound_source        synthesized
_chemical_formula_weight         1442.44

_cell_measurement_reflns_used    17513
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      77.22
_cell_measurement_temperature    100

_exptl_crystal_description       irregular
_exptl_crystal_colour            Blue
_exptl_crystal_size_min          0.386
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_max          0.639

_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1522
_exptl_absorpt_coefficient_mu    2.076

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1997)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            17513
_reflns_number_total             17513
_diffrn_reflns_av_R_equivalents  0.064

_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_max         77.217
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        74.129
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -18
_reflns_limit_h_max              19
_reflns_limit_k_min              -19
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   3.69
_oxford_diffrn_Wilson_scale      0.58

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.92
_refine_diff_density_max         1.07

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         13732
_refine_ls_number_restraints     1114
_refine_ls_number_parameters     979
_oxford_refine_ls_R_factor_ref   0.1361
_refine_ls_wR_factor_ref         0.3408
_refine_ls_goodness_of_fit_ref   0.9790
_refine_ls_shift/su_max          0.0017496
_refine_ls_shift/su_mean         0.0000571

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13732
_refine_ls_R_factor_all          0.1361
_refine_ls_wR_factor_all         0.3408

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10291
_refine_ls_R_factor_gt           0.1173
_refine_ls_wR_factor_gt          0.3113

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.399E+04 0.668E+04 0.402E+04 0.161E+04 336. 
;

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
C1 C 0.1968(6) 0.1643(7) 0.3144(7) 0.1049 1.0000 Uani . U . . . .
C2 C 0.2267(8) 0.1087(8) 0.2590(8) 0.1338 1.0000 Uani . U . . . .
C3 C 0.1691(10) 0.1171(9) 0.2098(9) 0.1423 1.0000 Uani . U . . . .
C4 C 0.0830(8) 0.1747(8) 0.2211(8) 0.1262 1.0000 Uani . U . . . .
C5 C 0.0538(6) 0.2287(7) 0.2717(6) 0.0964 1.0000 Uani . U . . . .
C6 C 0.1092(5) 0.2262(6) 0.3189(5) 0.0787 1.0000 Uani . U . . . .
C7 C 0.0735(5) 0.2890(6) 0.3708(5) 0.0798 1.0000 Uani . U . . . .
N8 N 0.1184(4) 0.3586(4) 0.3470(3) 0.0646 1.0000 Uani . U . . . .
N9 N 0.2008(3) 0.3389(4) 0.3631(3) 0.0586 1.0000 Uani . U . . . .
N10 N 0.2243(3) 0.4122(3) 0.3336(3) 0.0543 1.0000 Uani . U . . . .
C11 C 0.0868(4) 0.4422(5) 0.3079(4) 0.0640 1.0000 Uani . U . . . .
C12 C 0.1538(4) 0.4792(4) 0.2984(4) 0.0569 1.0000 Uani . U . . . .
C13 C 0.1600(4) 0.5672(4) 0.2611(4) 0.0599 1.0000 Uani . U . . . .
C14 C 0.0816(5) 0.6371(5) 0.2349(4) 0.0752 1.0000 Uani . U . . . .
C15 C 0.0885(6) 0.7212(6) 0.1967(5) 0.0843 1.0000 Uani . U . . . .
C16 C 0.1697(6) 0.7408(5) 0.1824(4) 0.0766 1.0000 Uani . U . . . .
C17 C 0.2485(5) 0.6713(4) 0.2097(4) 0.0629 1.0000 Uani . U . . . .
C18 C 0.2418(4) 0.5853(4) 0.2487(3) 0.0542 1.0000 Uani . U . . . .
N19 N 0.3259(3) 0.5272(3) 0.2684(3) 0.0501 1.0000 Uani . U . . . .
C20 C 0.3850(4) 0.5768(4) 0.2439(3) 0.0540 1.0000 Uani . U . . . .
C21 C 0.3420(5) 0.6652(4) 0.2064(4) 0.0643 1.0000 Uani . U . . . .
C22 C 0.3907(6) 0.7249(5) 0.1745(5) 0.0818 1.0000 Uani . U . . . .
C23 C 0.4825(7) 0.6956(6) 0.1817(5) 0.0887 1.0000 Uani . U . . . .
C24 C 0.5244(6) 0.6099(5) 0.2212(5) 0.0779 1.0000 Uani . U . . . .
C25 C 0.4779(4) 0.5477(4) 0.2540(4) 0.0604 1.0000 Uani . U . . . .
C26 C 0.5216(4) 0.4577(4) 0.2940(4) 0.0565 1.0000 Uani . U . . . .
C27 C 0.6141(4) 0.4112(5) 0.2996(4) 0.0631 1.0000 Uani . U . . . .
N28 N 0.4761(3) 0.3981(3) 0.3314(3) 0.0521 1.0000 Uani . U . . . .
N29 N 0.5347(3) 0.3196(3) 0.3586(3) 0.0557 1.0000 Uani . U . . . .
N30 N 0.6169(3) 0.3295(4) 0.3393(3) 0.0628 1.0000 Uani . U . . . .
C31 C 0.7004(5) 0.2484(6) 0.3512(5) 0.0798 1.0000 Uani . U . . . .
C32 C 0.7314(5) 0.2067(6) 0.2814(5) 0.0870 1.0000 Uani . U . . . .
C33 C 0.8009(6) 0.2236(8) 0.2261(6) 0.1060 1.0000 Uani . U . . . .
C34 C 0.8278(7) 0.1856(8) 0.1616(7) 0.1213 1.0000 Uani . U . . . .
C35 C 0.7855(7) 0.1308(8) 0.1531(7) 0.1191 1.0000 Uani . U . . . .
C36 C 0.7142(7) 0.1130(7) 0.2107(6) 0.1081 1.0000 Uani . U . . . .
C37 C 0.6881(6) 0.1514(6) 0.2740(6) 0.0930 1.0000 Uani . U . . . .
C38 C 0.2000(8) 0.0624(8) 0.1474(8) 0.1775 1.0000 Uani D U . . . .
C39 C 0.2998(10) 0.0022(11) 0.1481(11) 0.2233 1.0000 Uani D U . . . .
C40 C 0.1420(12) 0.0010(10) 0.1700(10) 0.2178 1.0000 Uani D U . . . .
C42 C 0.8175(6) 0.0921(6) 0.0795(5) 0.1461 1.0000 Uani D U . . . .
C43 C 0.8559(9) -0.0095(7) 0.1078(7) 0.1798 1.0000 Uani D U . . . .
C44 C 0.8917(8) 0.1237(9) 0.0201(7) 0.1727 1.0000 Uani D U . . . .
C45 C 0.7329(8) 0.1179(8) 0.0425(7) 0.1581 1.0000 Uani D U . . . .
C101 C 0.1514(6) 0.7490(5) 0.3898(4) 0.0943 1.0000 Uani D U . . . .
C102 C 0.0693(6) 0.8141(6) 0.3690(5) 0.1024 1.0000 Uani D U . . . .
C103 C 0.0063(5) 0.8702(5) 0.4163(4) 0.0815 1.0000 Uani D U . . . .
C104 C 0.0270(4) 0.8525(4) 0.4883(4) 0.0633 1.0000 Uani D U . . . .
C105 C 0.1052(4) 0.7844(4) 0.5121(4) 0.0567 1.0000 Uani D U . . . .
C106 C 0.1674(4) 0.7305(4) 0.4636(3) 0.0577 1.0000 Uani D U . . . .
C107 C 0.2547(4) 0.6598(4) 0.4881(4) 0.0546 1.0000 Uani . U . . . .
N108 N 0.2669(3) 0.5702(3) 0.4800(3) 0.0476 1.0000 Uani . U . . . .
N109 N 0.2965(3) 0.5513(3) 0.4110(3) 0.0449 1.0000 Uani . U . . . .
N110 N 0.3049(3) 0.4656(3) 0.4224(3) 0.0452 1.0000 Uani . U . . . .
C111 C 0.2574(4) 0.4986(4) 0.5354(4) 0.0528 1.0000 Uani . U . . . .
C112 C 0.2834(4) 0.4297(4) 0.4985(3) 0.0503 1.0000 Uani . U . . . .
C113 C 0.2920(4) 0.3369(4) 0.5301(4) 0.0584 1.0000 Uani . U . . . .
C114 C 0.2666(5) 0.3042(5) 0.6062(4) 0.0717 1.0000 Uani . U . . . .
C115 C 0.2813(6) 0.2133(5) 0.6370(5) 0.0851 1.0000 Uani . U . . . .
C116 C 0.3221(6) 0.1517(5) 0.5899(5) 0.0786 1.0000 Uani . U . . . .
C117 C 0.3480(5) 0.1831(4) 0.5125(4) 0.0647 1.0000 Uani . U . . . .
C118 C 0.3339(4) 0.2758(4) 0.4813(4) 0.0555 1.0000 Uani . U . . . .
N119 N 0.3662(4) 0.2921(3) 0.4043(3) 0.0562 1.0000 Uani . U . . . .
C120 C 0.3976(4) 0.2104(4) 0.3843(4) 0.0576 1.0000 Uani . U . . . .
C121 C 0.3894(5) 0.1405(4) 0.4477(4) 0.0646 1.0000 Uani . U . . . .
C122 C 0.4190(5) 0.0519(4) 0.4407(5) 0.0758 1.0000 Uani . U . . . .
C123 C 0.4556(6) 0.0354(5) 0.3676(5) 0.0826 1.0000 Uani . U . . . .
C124 C 0.4604(5) 0.1036(5) 0.3040(5) 0.0759 1.0000 Uani . U . . . .
C125 C 0.4320(5) 0.1946(4) 0.3101(4) 0.0667 1.0000 Uani . U . . . .
C126 C 0.4385(5) 0.2637(5) 0.2445(4) 0.0708 1.0000 Uani . U . . . .
C127 C 0.4851(6) 0.2594(6) 0.1712(5) 0.0873 1.0000 Uani . U . . . .
N128 N 0.3980(4) 0.3544(4) 0.2465(3) 0.0614 1.0000 Uani . U . . . .
N129 N 0.4163(5) 0.4034(4) 0.1781(3) 0.0799 1.0000 Uani . U . . . .
N130 N 0.4680(5) 0.3451(5) 0.1326(4) 0.0871 1.0000 Uani . U . . . .
C131 C 0.5044(7) 0.3753(5) 0.0539(4) 0.1026 1.0000 Uani . U . . . .
C132 C 0.5901(6) 0.3932(5) 0.0405(4) 0.1151 1.0000 Uani D U . . . .
C133 C 0.6494(6) 0.3868(5) -0.0281(4) 0.1236 1.0000 Uani D U . . . .
C134 C 0.7284(6) 0.4098(6) -0.0427(4) 0.1482 1.0000 Uani D U . . . .
C135 C 0.7500(7) 0.4388(6) 0.0112(5) 0.1734 1.0000 Uani D U . . . .
C136 C 0.6902(7) 0.4445(6) 0.0801(5) 0.1674 1.0000 Uani D U . . . .
C137 C 0.6108(7) 0.4220(6) 0.0948(4) 0.1447 1.0000 Uani D U . . . .
C138 C -0.0818(5) 0.9440(5) 0.3938(5) 0.1019 1.0000 Uani D U . . . .
C139 C -0.0695(8) 1.0330(5) 0.3857(8) 0.1475 1.0000 Uani D U . . . .
C140 C -0.1665(6) 0.9388(8) 0.4554(6) 0.1379 1.0000 Uani D U . . . .
C141 C -0.0999(7) 0.9385(6) 0.3197(5) 0.1131 1.0000 Uani D U . . . .
C142 C 0.8425(8) 0.4649(6) -0.0016(7) 0.2031 1.0000 Uani D U . . . .
C143 C 0.9167(11) 0.3880(11) 0.0410(11) 0.2615 1.0000 Uani D U . . . .
C144 C 0.8176(12) 0.5503(11) 0.0287(9) 0.2180 1.0000 Uani D U . . . .
C201 C 0.1317(12) 0.2893(15) 0.8597(16) 0.2719 1.0000 Uani D U . . . .
C202 C 0.2341(12) 0.2715(10) 0.8403(14) 0.2452 1.0000 Uani D U . . . .
O203 O 0.2792(9) 0.1791(10) 0.8380(10) 0.2484 1.0000 Uani D U . . . .
C205 C 0.4249(13) 0.0643(13) 0.8157(14) 0.2646 1.0000 Uani D U . . . .
C211 C -0.0387(15) 0.6521(9) 0.4358(9) 0.2603 1.0000 Uani D U . . . .
C212 C 0.0311(15) 0.5756(11) 0.4782(18) 0.2465 0.5000 Uani D U . . 3 .
O213 O 0.0000 0.5000 0.5000 0.2502 1.0000 Uani DS U . . . .
Co1 Co 0.34794(6) 0.40879(5) 0.33501(5) 0.0460 1.0000 Uani . U . . . .
F13 F 0.8255(5) 0.3919(6) 0.3236(4) 0.0755 0.6000 Uani D U . . 1 .
B1 B 0.8423(4) 0.4605(4) 0.2650(3) 0.0742 1.0000 Uani D U . . . .
F14 F 0.7665(5) 0.5086(6) 0.2273(5) 0.1027 0.6000 Uani D U . . 1 .
F12 F 0.8649(6) 0.5184(5) 0.2916(5) 0.0898 0.6000 Uani D U . . 1 .
F11 F 0.9196(6) 0.4281(7) 0.2102(5) 0.1182 0.6000 Uani D U . . 1 .
C204 C 0.3779(10) 0.1603(12) 0.8214(15) 0.2487 1.0000 Uani D U . . . .
C41 C 0.1876(14) 0.1213(11) 0.0666(9) 0.2305 1.0000 Uani D U . . . .
C145 C 0.8866(14) 0.4805(13) -0.0843(8) 0.2408 1.0000 Uani D U . . . .
C214 C -0.050(2) 0.5642(11) 0.4425(16) 0.2619 0.5000 Uani D U . . 4 .
F17 F 0.7564(6) 0.5267(6) 0.2826(6) 0.0785 0.4000 Uani D . . . 2 .
F16 F 0.9118(7) 0.4940(10) 0.2291(9) 0.1323 0.4000 Uani D . . . 2 .
F18 F 0.8289(10) 0.4127(12) 0.2217(11) 0.1957 0.4000 Uani D . . . 2 .
F15 F 0.8648(10) 0.4030(10) 0.3344(7) 0.1791 0.4000 Uani D . . . 2 .
H11 H 0.2375 0.1585 0.3468 0.1248 1.0000 Uiso R . . . . .
H21 H 0.2878 0.0663 0.2557 0.1561 1.0000 Uiso R . . . . .
H41 H 0.0401 0.1801 0.1908 0.1475 1.0000 Uiso R . . . . .
H51 H -0.0075 0.2706 0.2755 0.1145 1.0000 Uiso R . . . . .
H71 H 0.0841 0.2562 0.4210 0.0980 1.0000 Uiso R . . . . .
H72 H 0.0087 0.3181 0.3710 0.0980 1.0000 Uiso R . . . . .
H111 H 0.0290 0.4705 0.2898 0.0775 1.0000 Uiso R . . . . .
H141 H 0.0243 0.6269 0.2431 0.0897 1.0000 Uiso R . . . . .
H151 H 0.0346 0.7675 0.1801 0.1007 1.0000 Uiso R . . . . .
H161 H 0.1723 0.7985 0.1552 0.0927 1.0000 Uiso R . . . . .
H221 H 0.3615 0.7839 0.1475 0.0978 1.0000 Uiso R . . . . .
H231 H 0.5173 0.7353 0.1593 0.1052 1.0000 Uiso R . . . . .
H241 H 0.5876 0.5918 0.2269 0.0922 1.0000 Uiso R . . . . .
H271 H 0.6644 0.4338 0.2794 0.0773 1.0000 Uiso R . . . . .
H311 H 0.7490 0.2647 0.3577 0.0971 1.0000 Uiso R . . . . .
H312 H 0.6853 0.2065 0.3956 0.0971 1.0000 Uiso R . . . . .
H331 H 0.8314 0.2602 0.2322 0.1288 1.0000 Uiso R . . . . .
H341 H 0.8745 0.2009 0.1218 0.1485 1.0000 Uiso R . . . . .
H361 H 0.6842 0.0747 0.2069 0.1331 1.0000 Uiso R . . . . .
H371 H 0.6395 0.1392 0.3134 0.1145 1.0000 Uiso R . . . . .
H391 H 0.3188 -0.0324 0.1104 0.2456 1.0000 Uiso R . . . . .
H392 H 0.3370 0.0394 0.1368 0.2456 1.0000 Uiso R . . . . .
H393 H 0.3070 -0.0367 0.1970 0.2456 1.0000 Uiso R . . . . .
H401 H 0.1584 -0.0342 0.1330 0.2456 1.0000 Uiso R . . . . .
H402 H 0.1541 -0.0374 0.2183 0.2456 1.0000 Uiso R . . . . .
H403 H 0.0778 0.0355 0.1737 0.2456 1.0000 Uiso R . . . . .
H431 H 0.8752 -0.0378 0.0657 0.2147 1.0000 Uiso R . . . . .
H432 H 0.9075 -0.0240 0.1321 0.2147 1.0000 Uiso R . . . . .
H433 H 0.8090 -0.0298 0.1434 0.2147 1.0000 Uiso R . . . . .
H441 H 0.9072 0.0970 -0.0225 0.2106 1.0000 Uiso R . . . . .
H442 H 0.9455 0.1070 0.0422 0.2106 1.0000 Uiso R . . . . .
H443 H 0.8685 0.1872 0.0037 0.2106 1.0000 Uiso R . . . . .
H451 H 0.7512 0.0931 -0.0016 0.1930 1.0000 Uiso R . . . . .
H452 H 0.7067 0.1813 0.0279 0.1930 1.0000 Uiso R . . . . .
H453 H 0.6882 0.0944 0.0780 0.1930 1.0000 Uiso R . . . . .
H1011 H 0.1963 0.7167 0.3541 0.1100 1.0000 Uiso R . . . . .
H1021 H 0.0573 0.8233 0.3191 0.1190 1.0000 Uiso R . . . . .
H1041 H -0.0142 0.8886 0.5229 0.0763 1.0000 Uiso R . . . . .
H1051 H 0.1163 0.7741 0.5626 0.0689 1.0000 Uiso R . . . . .
H1071 H 0.2527 0.6569 0.5405 0.0674 1.0000 Uiso R . . . . .
H1072 H 0.3065 0.6766 0.4581 0.0674 1.0000 Uiso R . . . . .
H1111 H 0.2375 0.4963 0.5887 0.0634 1.0000 Uiso R . . . . .
H1141 H 0.2392 0.3452 0.6393 0.0847 1.0000 Uiso R . . . . .
H1151 H 0.2625 0.1930 0.6902 0.1013 1.0000 Uiso R . . . . .
H1161 H 0.3313 0.0896 0.6101 0.0938 1.0000 Uiso R . . . . .
H1221 H 0.4145 0.0046 0.4839 0.0922 1.0000 Uiso R . . . . .
H1231 H 0.4780 -0.0246 0.3611 0.1008 1.0000 Uiso R . . . . .
H1241 H 0.4829 0.0897 0.2549 0.0931 1.0000 Uiso R . . . . .
H1271 H 0.5230 0.2070 0.1523 0.1038 1.0000 Uiso R . . . . .
H1311 H 0.4588 0.4293 0.0340 0.1233 1.0000 Uiso R . . . . .
H1312 H 0.5145 0.3309 0.0269 0.1233 1.0000 Uiso R . . . . .
H1331 H 0.6352 0.3682 -0.0660 0.1482 1.0000 Uiso R . . . . .
H1341 H 0.7693 0.4054 -0.0901 0.1754 1.0000 Uiso R . . . . .
H1361 H 0.7038 0.4639 0.1179 0.1947 1.0000 Uiso R . . . . .
H1371 H 0.5694 0.4266 0.1419 0.1701 1.0000 Uiso R . . . . .
H1391 H -0.1231 1.0811 0.3708 0.1728 1.0000 Uiso R . . . . .
H1392 H -0.0598 1.0365 0.4330 0.1728 1.0000 Uiso R . . . . .
H1393 H -0.0169 1.0368 0.3476 0.1728 1.0000 Uiso R . . . . .
H1401 H -0.2208 0.9853 0.4398 0.1696 1.0000 Uiso R . . . . .
H1402 H -0.1569 0.9456 0.5014 0.1696 1.0000 Uiso R . . . . .
H1403 H -0.1741 0.8822 0.4638 0.1696 1.0000 Uiso R . . . . .
H1411 H -0.1550 0.9855 0.3064 0.1375 1.0000 Uiso R . . . . .
H1412 H -0.0490 0.9438 0.2800 0.1375 1.0000 Uiso R . . . . .
H1413 H -0.1072 0.8822 0.3262 0.1375 1.0000 Uiso R . . . . .
H1431 H 0.9717 0.4019 0.0338 0.2949 1.0000 Uiso R . . . . .
H1432 H 0.8908 0.3787 0.0938 0.2949 1.0000 Uiso R . . . . .
H1433 H 0.9311 0.3351 0.0233 0.2949 1.0000 Uiso R . . . . .
H1441 H 0.8725 0.5648 0.0212 0.2542 1.0000 Uiso R . . . . .
H1442 H 0.7927 0.5399 0.0818 0.2542 1.0000 Uiso R . . . . .
H1443 H 0.7732 0.5988 0.0016 0.2542 1.0000 Uiso R . . . . .
H2011 H 0.0994 0.3505 0.8618 0.3021 1.0000 Uiso R . . . . .
H2012 H 0.1169 0.2521 0.9076 0.3021 1.0000 Uiso R . . . . .
H2013 H 0.1140 0.2757 0.8207 0.3021 1.0000 Uiso R . . . . .
H2021 H 0.2520 0.2849 0.8794 0.2935 1.0000 Uiso R . . . . .
H2022 H 0.2491 0.3086 0.7924 0.2935 1.0000 Uiso R . . . . .
H2051 H 0.4906 0.0497 0.8037 0.2909 1.0000 Uiso R . . . . .
H2052 H 0.4089 0.0273 0.8633 0.2909 1.0000 Uiso R . . . . .
H2053 H 0.4033 0.0546 0.7767 0.2909 1.0000 Uiso R . . . . .
H2121 H 0.0352 0.5897 0.5230 0.3068 0.5000 Uiso R . . . 3 .
H2122 H 0.0905 0.5615 0.4469 0.3068 0.5000 Uiso R . . . 3 .
H2041 H 0.3995 0.1701 0.8604 0.3069 1.0000 Uiso R . . . . .
H2042 H 0.3939 0.1974 0.7738 0.3069 1.0000 Uiso R . . . . .
H411 H 0.2065 0.0842 0.0307 0.2666 1.0000 Uiso R . . . . .
H412 H 0.2227 0.1608 0.0516 0.2666 1.0000 Uiso R . . . . .
H413 H 0.1234 0.1553 0.0680 0.2666 1.0000 Uiso R . . . . .
H1451 H 0.9410 0.4949 -0.0897 0.2732 1.0000 Uiso R . . . . .
H1452 H 0.8443 0.5282 -0.1141 0.2732 1.0000 Uiso R . . . . .
H1453 H 0.9028 0.4269 -0.1015 0.2732 1.0000 Uiso R . . . . .
H2141 H -0.1140 0.5712 0.4562 0.3200 0.5000 Uiso R . . . 4 .
H2142 H -0.0261 0.5463 0.3949 0.3200 0.5000 Uiso R . . . 4 .
H2111 H -0.0197 0.7036 0.4205 0.3116 0.5000 Uiso R . . . 3 .
H2112 H -0.0976 0.6649 0.4681 0.3116 0.5000 Uiso R . . . 3 .
H2113 H -0.0432 0.6366 0.3918 0.3116 0.5000 Uiso R . . . 3 .
H2114 H -0.0710 0.6963 0.3971 0.3116 0.5000 Uiso . . . . 4 .
H2115 H -0.0630 0.6699 0.4832 0.3116 0.5000 Uiso . . . . 4 .
H2116 H 0.0256 0.6462 0.4223 0.3116 0.5000 Uiso . . . . 4 .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.84(5)

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
C1 . C2 . 1.447(15) yes
C1 . C6 . 1.369(12) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.393(18) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.333(16) yes
C3 . C38 . 1.543(15) yes
C4 . C5 . 1.359(12) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.373(11) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.476(10) yes
C7 . N8 . 1.478(9) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
N8 . N9 . 1.306(7) yes
N8 . C11 . 1.325(9) yes
N9 . N10 . 1.325(7) yes
N10 . C12 . 1.379(8) yes
N10 . Co1 . 1.938(5) yes
C11 . C12 . 1.364(9) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.444(10) yes
C13 . C14 . 1.410(9) yes
C13 . C18 . 1.384(9) yes
C14 . C15 . 1.393(12) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.382(12) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.419(10) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.423(9) yes
C17 . C21 . 1.427(10) yes
C18 . N19 . 1.375(7) yes
N19 . C20 . 1.376(8) yes
N19 . Co1 . 1.937(5) yes
C20 . C21 . 1.402(9) yes
C20 . C25 . 1.404(9) yes
C21 . C22 . 1.385(11) yes
C22 . C23 . 1.371(12) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.380(12) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.395(10) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.437(10) yes
C26 . C27 . 1.381(9) yes
C26 . N28 . 1.361(8) yes
C27 . N30 . 1.323(9) yes
C27 . H271 . 0.950 no
N28 . N29 . 1.316(7) yes
N28 . Co1 . 1.948(5) yes
N29 . N30 . 1.315(7) yes
N30 . C31 . 1.485(8) yes
C31 . C32 . 1.526(9) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . C33 . 1.348(14) yes
C32 . C37 . 1.387(13) yes
C33 . C34 . 1.406(12) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.377(17) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.392(17) yes
C35 . C42 . 1.560(11) yes
C36 . C37 . 1.393(11) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.510(9) yes
C38 . C40 . 1.519(9) yes
C38 . C41 . 1.543(9) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C42 . C43 . 1.526(9) yes
C42 . C44 . 1.523(9) yes
C42 . C45 . 1.519(8) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C101 . C102 . 1.391(7) yes
C101 . C106 . 1.380(7) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.393(7) yes
C102 . H1021 . 0.950 no
C103 . C104 . 1.377(7) yes
C103 . C138 . 1.517(9) yes
C104 . C105 . 1.384(7) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.381(6) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.501(8) yes
C107 . N108 . 1.466(7) yes
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
N108 . N109 . 1.330(6) yes
N108 . C111 . 1.349(8) yes
N109 . N110 . 1.329(6) yes
N110 . C112 . 1.367(8) yes
N110 . Co1 . 1.951(4) yes
C111 . C112 . 1.374(8) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.438(9) yes
C113 . C114 . 1.367(10) yes
C113 . C118 . 1.412(9) yes
C114 . C115 . 1.391(11) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.394(11) yes
C115 . H1151 . 0.950 no
C116 . C117 . 1.383(11) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.420(9) yes
C117 . C121 . 1.451(10) yes
C118 . N119 . 1.367(8) yes
N119 . C120 . 1.376(7) yes
N119 . Co1 . 1.940(5) yes
C120 . C121 . 1.403(10) yes
C120 . C125 . 1.404(10) yes
C121 . C122 . 1.391(9) yes
C122 . C123 . 1.391(12) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.380(12) yes
C123 . H1231 . 0.950 no
C124 . C125 . 1.425(9) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.416(11) yes
C126 . C127 . 1.374(11) yes
C126 . N128 . 1.394(8) yes
C127 . N130 . 1.342(11) yes
C127 . H1271 . 0.950 no
N128 . N129 . 1.315(8) yes
N128 . Co1 . 1.944(5) yes
N129 . N130 . 1.350(8) yes
N130 . C131 . 1.437(11) yes
C131 . C132 . 1.438(13) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . C133 . 1.375(8) yes
C132 . C137 . 1.385(8) yes
C133 . C134 . 1.379(8) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.389(8) yes
C134 . H1341 . 0.950 no
C135 . C136 . 1.382(8) yes
C135 . C142 . 1.619(16) yes
C136 . C137 . 1.382(9) yes
C136 . H1361 . 0.950 no
C137 . H1371 . 0.950 no
C138 . C139 . 1.516(8) yes
C138 . C140 . 1.530(8) yes
C138 . C141 . 1.509(8) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C142 . C143 . 1.536(9) yes
C142 . C144 . 1.548(9) yes
C142 . C145 . 1.500(9) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 0.950 no
C201 . C202 . 1.492(9) yes
C201 . H2011 . 0.950 no
C201 . H2012 . 0.950 no
C201 . H2013 . 0.950 no
C202 . O203 . 1.425(9) yes
C202 . H2021 . 0.950 no
C202 . H2022 . 0.950 no
O203 . C204 . 1.435(9) yes
C205 . C204 . 1.496(9) yes
C205 . H2051 . 0.950 no
C205 . H2052 . 0.950 no
C205 . H2053 . 0.950 no
C211 . C212 . 1.493(10) yes
C211 . H2111 . 0.950 no
C211 . H2112 . 0.950 no
C211 . H2113 . 0.950 no
C212 . O213 . 1.427(9) yes
C212 . H2121 . 0.950 no
C212 . H2122 . 0.950 no
F13 . B1 . 1.375(8) yes
B1 . F14 . 1.390(7) yes
B1 . F12 . 1.385(7) yes
B1 . F11 . 1.410(7) yes
C204 . H2041 . 0.950 no
C204 . H2042 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C145 . H1453 . 0.950 no
C214 . H2141 . 0.950 no
C214 . H2142 . 0.950 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
C2 . C1 . C6 . 119.0(10) yes
C2 . C1 . H11 . 120.6 no
C6 . C1 . H11 . 120.4 no
C1 . C2 . C3 . 121.7(10) yes
C1 . C2 . H21 . 118.8 no
C3 . C2 . H21 . 119.5 no
C2 . C3 . C4 . 115.6(11) yes
C2 . C3 . C38 . 123.4(11) yes
C4 . C3 . C38 . 121.0(12) yes
C3 . C4 . C5 . 123.5(11) yes
C3 . C4 . H41 . 118.6 no
C5 . C4 . H41 . 117.9 no
C4 . C5 . C6 . 123.0(9) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 117.2 no
C5 . C6 . C1 . 116.8(8) yes
C5 . C6 . C7 . 119.9(7) yes
C1 . C6 . C7 . 123.3(8) yes
C6 . C7 . N8 . 112.6(6) yes
C6 . C7 . H71 . 109.0 no
N8 . C7 . H71 . 108.7 no
C6 . C7 . H72 . 108.7 no
N8 . C7 . H72 . 108.3 no
H71 . C7 . H72 . 109.5 no
C7 . N8 . N9 . 119.5(6) yes
C7 . N8 . C11 . 128.1(6) yes
N9 . N8 . C11 . 112.3(5) yes
N8 . N9 . N10 . 106.4(5) yes
N9 . N10 . C12 . 109.4(5) yes
N9 . N10 . Co1 . 120.1(4) yes
C12 . N10 . Co1 . 130.2(4) yes
N8 . C11 . C12 . 106.3(6) yes
N8 . C11 . H111 . 126.7 no
C12 . C11 . H111 . 127.0 no
N10 . C12 . C11 . 105.6(6) yes
N10 . C12 . C13 . 121.9(5) yes
C11 . C12 . C13 . 132.5(6) yes
C12 . C13 . C14 . 119.9(6) yes
C12 . C13 . C18 . 121.8(5) yes
C14 . C13 . C18 . 118.2(7) yes
C13 . C14 . C15 . 119.9(8) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 123.1(7) yes
C14 . C15 . H151 . 118.5 no
C16 . C15 . H151 . 118.4 no
C15 . C16 . C17 . 117.5(7) yes
C15 . C16 . H161 . 120.9 no
C17 . C16 . H161 . 121.7 no
C16 . C17 . C18 . 119.6(7) yes
C16 . C17 . C21 . 134.0(7) yes
C18 . C17 . C21 . 106.3(6) yes
C17 . C18 . C13 . 121.7(6) yes
C17 . C18 . N19 . 110.6(6) yes
C13 . C18 . N19 . 127.7(6) yes
C18 . N19 . C20 . 105.6(5) yes
C18 . N19 . Co1 . 126.1(4) yes
C20 . N19 . Co1 . 127.2(4) yes
N19 . C20 . C21 . 112.4(6) yes
N19 . C20 . C25 . 126.9(6) yes
C21 . C20 . C25 . 120.6(6) yes
C17 . C21 . C20 . 105.0(6) yes
C17 . C21 . C22 . 133.5(7) yes
C20 . C21 . C22 . 121.4(7) yes
C21 . C22 . C23 . 118.0(8) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 121.3 no
C22 . C23 . C24 . 121.0(8) yes
C22 . C23 . H231 . 119.1 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 122.8(8) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 117.8 no
C20 . C25 . C24 . 116.0(7) yes
C20 . C25 . C26 . 120.8(6) yes
C24 . C25 . C26 . 123.1(6) yes
C25 . C26 . C27 . 130.2(6) yes
C25 . C26 . N28 . 124.2(5) yes
C27 . C26 . N28 . 105.5(6) yes
C26 . C27 . N30 . 105.4(6) yes
C26 . C27 . H271 . 126.8 no
N30 . C27 . H271 . 127.8 no
C26 . N28 . N29 . 110.6(5) yes
C26 . N28 . Co1 . 129.4(4) yes
N29 . N28 . Co1 . 119.2(4) yes
N28 . N29 . N30 . 105.7(5) yes
C27 . N30 . N29 . 112.7(5) yes
C27 . N30 . C31 . 127.8(6) yes
N29 . N30 . C31 . 118.6(6) yes
N30 . C31 . C32 . 108.9(5) yes
N30 . C31 . H311 . 109.8 no
C32 . C31 . H311 . 109.6 no
N30 . C31 . H312 . 109.3 no
C32 . C31 . H312 . 109.7 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 120.3(8) yes
C31 . C32 . C37 . 120.4(9) yes
C33 . C32 . C37 . 119.3(8) yes
C32 . C33 . C34 . 119.6(10) yes
C32 . C33 . H331 . 118.8 no
C34 . C33 . H331 . 121.6 no
C33 . C34 . C35 . 122.0(12) yes
C33 . C34 . H341 . 118.6 no
C35 . C34 . H341 . 119.4 no
C34 . C35 . C36 . 118.2(8) yes
C34 . C35 . C42 . 119.4(11) yes
C36 . C35 . C42 . 122.3(10) yes
C35 . C36 . C37 . 119.1(10) yes
C35 . C36 . H361 . 120.3 no
C37 . C36 . H361 . 120.6 no
C36 . C37 . C32 . 121.8(10) yes
C36 . C37 . H371 . 119.2 no
C32 . C37 . H371 . 119.0 no
C3 . C38 . C39 . 109.7(11) yes
C3 . C38 . C40 . 106.8(10) yes
C39 . C38 . C40 . 106.5(8) yes
C3 . C38 . C41 . 113.4(11) yes
C39 . C38 . C41 . 110.2(8) yes
C40 . C38 . C41 . 109.9(8) yes
C38 . C39 . H391 . 110.0 no
C38 . C39 . H392 . 107.9 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 110.5 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C38 . C40 . H401 . 110.0 no
C38 . C40 . H402 . 108.3 no
H401 . C40 . H402 . 109.5 no
C38 . C40 . H403 . 110.1 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C35 . C42 . C43 . 105.1(8) yes
C35 . C42 . C44 . 115.2(9) yes
C43 . C42 . C44 . 109.2(7) yes
C35 . C42 . C45 . 108.3(7) yes
C43 . C42 . C45 . 110.5(7) yes
C44 . C42 . C45 . 108.5(7) yes
C42 . C43 . H431 . 109.7 no
C42 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.5 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C42 . C44 . H441 . 109.8 no
C42 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.5 no
C42 . C44 . H443 . 109.2 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C42 . C45 . H451 . 109.1 no
C42 . C45 . H452 . 110.3 no
H451 . C45 . H452 . 109.5 no
C42 . C45 . H453 . 109.0 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C102 . C101 . C106 . 119.5(6) yes
C102 . C101 . H1011 . 120.9 no
C106 . C101 . H1011 . 119.6 no
C101 . C102 . C103 . 123.0(7) yes
C101 . C102 . H1021 . 118.6 no
C103 . C102 . H1021 . 118.2 no
C102 . C103 . C104 . 115.3(6) yes
C102 . C103 . C138 . 124.0(6) yes
C104 . C103 . C138 . 120.6(6) yes
C103 . C104 . C105 . 122.7(6) yes
C103 . C104 . H1041 . 118.6 no
C105 . C104 . H1041 . 118.7 no
C104 . C105 . C106 . 120.8(6) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 119.4 no
C105 . C106 . C101 . 118.2(6) yes
C105 . C106 . C107 . 120.8(5) yes
C101 . C106 . C107 . 120.8(5) yes
C106 . C107 . N108 . 113.6(5) yes
C106 . C107 . H1071 . 108.2 no
N108 . C107 . H1071 . 108.3 no
C106 . C107 . H1072 . 108.7 no
N108 . C107 . H1072 . 108.5 no
H1071 . C107 . H1072 . 109.5 no
C107 . N108 . N109 . 119.1(5) yes
C107 . N108 . C111 . 128.5(5) yes
N109 . N108 . C111 . 112.3(4) yes
N108 . N109 . N110 . 105.1(4) yes
N109 . N110 . C112 . 111.0(4) yes
N109 . N110 . Co1 . 119.1(4) yes
C112 . N110 . Co1 . 129.9(4) yes
N108 . C111 . C112 . 105.4(5) yes
N108 . C111 . H1111 . 127.1 no
C112 . C111 . H1111 . 127.4 no
C111 . C112 . N110 . 106.1(5) yes
C111 . C112 . C113 . 129.4(6) yes
N110 . C112 . C113 . 124.5(5) yes
C112 . C113 . C114 . 122.8(6) yes
C112 . C113 . C118 . 118.7(6) yes
C114 . C113 . C118 . 118.4(6) yes
C113 . C114 . C115 . 122.3(7) yes
C113 . C114 . H1141 . 118.5 no
C115 . C114 . H1141 . 119.2 no
C114 . C115 . C116 . 120.4(8) yes
C114 . C115 . H1151 . 120.0 no
C116 . C115 . H1151 . 119.6 no
C115 . C116 . C117 . 118.5(7) yes
C115 . C116 . H1161 . 121.1 no
C117 . C116 . H1161 . 120.4 no
C116 . C117 . C118 . 121.2(7) yes
C116 . C117 . C121 . 133.8(6) yes
C118 . C117 . C121 . 105.1(6) yes
C117 . C118 . C113 . 119.3(6) yes
C117 . C118 . N119 . 111.7(5) yes
C113 . C118 . N119 . 129.0(6) yes
C118 . N119 . C120 . 105.8(5) yes
C118 . N119 . Co1 . 126.5(4) yes
C120 . N119 . Co1 . 126.6(5) yes
N119 . C120 . C121 . 112.2(6) yes
N119 . C120 . C125 . 126.5(6) yes
C121 . C120 . C125 . 121.3(6) yes
C117 . C121 . C120 . 105.2(5) yes
C117 . C121 . C122 . 133.1(7) yes
C120 . C121 . C122 . 121.7(7) yes
C121 . C122 . C123 . 117.3(8) yes
C121 . C122 . H1221 . 121.5 no
C123 . C122 . H1221 . 121.2 no
C122 . C123 . C124 . 121.9(7) yes
C122 . C123 . H1231 . 119.3 no
C124 . C123 . H1231 . 118.8 no
C123 . C124 . C125 . 121.7(7) yes
C123 . C124 . H1241 . 119.1 no
C125 . C124 . H1241 . 119.2 no
C124 . C125 . C120 . 116.0(7) yes
C124 . C125 . C126 . 121.1(7) yes
C120 . C125 . C126 . 123.0(6) yes
C125 . C126 . C127 . 130.5(6) yes
C125 . C126 . N128 . 122.5(6) yes
C127 . C126 . N128 . 106.9(7) yes
C126 . C127 . N130 . 105.2(6) yes
C126 . C127 . H1271 . 127.5 no
N130 . C127 . H1271 . 127.3 no
C126 . N128 . N129 . 109.4(5) yes
C126 . N128 . Co1 . 128.7(5) yes
N129 . N128 . Co1 . 120.3(4) yes
N128 . N129 . N130 . 106.3(6) yes
N129 . N130 . C127 . 112.1(6) yes
N129 . N130 . C131 . 121.6(7) yes
C127 . N130 . C131 . 126.1(6) yes
N130 . C131 . C132 . 115.7(7) yes
N130 . C131 . H1311 . 107.4 no
C132 . C131 . H1311 . 107.9 no
N130 . C131 . H1312 . 108.4 no
C132 . C131 . H1312 . 107.8 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . C133 . 120.1(6) yes
C131 . C132 . C137 . 120.2(7) yes
C133 . C132 . C137 . 119.5(6) yes
C132 . C133 . C134 . 119.9(6) yes
C132 . C133 . H1331 . 120.1 no
C134 . C133 . H1331 . 119.9 no
C133 . C134 . C135 . 121.1(6) yes
C133 . C134 . H1341 . 119.8 no
C135 . C134 . H1341 . 119.1 no
C134 . C135 . C136 . 118.5(6) yes
C134 . C135 . C142 . 123.6(8) yes
C136 . C135 . C142 . 117.9(8) yes
C135 . C136 . C137 . 120.5(6) yes
C135 . C136 . H1361 . 119.9 no
C137 . C136 . H1361 . 119.6 no
C132 . C137 . C136 . 120.4(6) yes
C132 . C137 . H1371 . 119.2 no
C136 . C137 . H1371 . 120.4 no
C103 . C138 . C139 . 107.5(7) yes
C103 . C138 . C140 . 111.6(7) yes
C139 . C138 . C140 . 107.8(7) yes
C103 . C138 . C141 . 111.0(6) yes
C139 . C138 . C141 . 110.6(7) yes
C140 . C138 . C141 . 108.3(7) yes
C138 . C139 . H1391 . 110.0 no
C138 . C139 . H1392 . 110.0 no
H1391 . C139 . H1392 . 109.5 no
C138 . C139 . H1393 . 108.4 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C138 . C140 . H1401 . 110.0 no
C138 . C140 . H1402 . 108.6 no
H1401 . C140 . H1402 . 109.5 no
C138 . C140 . H1403 . 109.8 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C138 . C141 . H1411 . 109.6 no
C138 . C141 . H1412 . 109.8 no
H1411 . C141 . H1412 . 109.5 no
C138 . C141 . H1413 . 108.9 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C135 . C142 . C143 . 110.6(10) yes
C135 . C142 . C144 . 109.5(9) yes
C143 . C142 . C144 . 109.1(9) yes
C135 . C142 . C145 . 112.1(10) yes
C143 . C142 . C145 . 106.0(9) yes
C144 . C142 . C145 . 109.4(8) yes
C142 . C143 . H1431 . 111.8 no
C142 . C143 . H1432 . 107.2 no
H1431 . C143 . H1432 . 109.5 no
C142 . C143 . H1433 . 109.3 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C142 . C144 . H1441 . 108.8 no
C142 . C144 . H1442 . 109.9 no
H1441 . C144 . H1442 . 109.5 no
C142 . C144 . H1443 . 109.7 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 109.5 no
C202 . C201 . H2011 . 110.7 no
C202 . C201 . H2012 . 110.2 no
H2011 . C201 . H2012 . 109.5 no
C202 . C201 . H2013 . 107.5 no
H2011 . C201 . H2013 . 109.5 no
H2012 . C201 . H2013 . 109.5 no
C201 . C202 . O203 . 108.4(9) yes
C201 . C202 . H2021 . 107.6 no
O203 . C202 . H2021 . 110.4 no
C201 . C202 . H2022 . 110.3 no
O203 . C202 . H2022 . 110.5 no
H2021 . C202 . H2022 . 109.5 no
C202 . O203 . C204 . 109.1(13) yes
C204 . C205 . H2051 . 111.4 no
C204 . C205 . H2052 . 108.5 no
H2051 . C205 . H2052 . 109.5 no
C204 . C205 . H2053 . 108.6 no
H2051 . C205 . H2053 . 109.5 no
H2052 . C205 . H2053 . 109.5 no
C212 . C211 . H2111 . 109.4 no
C212 . C211 . H2112 . 109.6 no
H2111 . C211 . H2112 . 109.5 no
C212 . C211 . H2113 . 109.5 no
H2111 . C211 . H2113 . 109.5 no
H2112 . C211 . H2113 . 109.5 no
C211 . C212 . O213 . 107.6(8) yes
C211 . C212 . H2121 . 110.4 no
O213 . C212 . H2121 . 109.0 no
C211 . C212 . H2122 . 111.0 no
O213 . C212 . H2122 . 109.4 no
H2121 . C212 . H2122 . 109.5 no
C212 . O213 . C212 2_566 179.992 yes
N110 . Co1 . N28 . 91.77(18) yes
N110 . Co1 . N128 . 176.3(2) yes
N28 . Co1 . N128 . 84.7(2) yes
N110 . Co1 . N119 . 89.8(2) yes
N28 . Co1 . N119 . 90.5(2) yes
N128 . Co1 . N119 . 91.5(2) yes
N110 . Co1 . N10 . 92.66(19) yes
N28 . Co1 . N10 . 175.35(18) yes
N128 . Co1 . N10 . 90.9(2) yes
N119 . Co1 . N10 . 88.1(2) yes
N110 . Co1 . N19 . 88.44(19) yes
N28 . Co1 . N19 . 90.7(2) yes
N128 . Co1 . N19 . 90.3(2) yes
N119 . Co1 . N19 . 177.93(19) yes
N10 . Co1 . N19 . 90.8(2) yes
F13 . B1 . F14 . 111.7(5) yes
F13 . B1 . F12 . 111.2(5) yes
F14 . B1 . F12 . 109.4(6) yes
F13 . B1 . F11 . 111.6(6) yes
F14 . B1 . F11 . 107.6(6) yes
F12 . B1 . F11 . 105.0(6) yes
C205 . C204 . O203 . 109.0(9) yes
C205 . C204 . H2041 . 108.7 no
O203 . C204 . H2041 . 111.5 no
C205 . C204 . H2042 . 108.6 no
O203 . C204 . H2042 . 109.6 no
H2041 . C204 . H2042 . 109.5 no
C38 . C41 . H411 . 109.8 no
C38 . C41 . H412 . 111.2 no
H411 . C41 . H412 . 109.5 no
C38 . C41 . H413 . 107.4 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C142 . C145 . H1451 . 109.9 no
C142 . C145 . H1452 . 110.4 no
H1451 . C145 . H1452 . 109.5 no
C142 . C145 . H1453 . 108.1 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 109.5 no
C211 . C214 . O213 . 108.0(8) yes
C211 . C214 . H2141 . 108.4 no
O213 . C214 . H2141 . 110.6 no
C211 . C214 . H2142 . 110.0 no
O213 . C214 . H2142 . 110.4 no
H2141 . C214 . H2142 . 109.5 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
C137 . H1371 . N129 . 126.9(2) 0.950 2.482 3.146(16) yes
C214 . H2141 . C112 2_566 173.2(3) 0.950 2.593 3.538(16) yes
C214 . H2142 . C11 . 153.4(3) 0.950 2.557 3.432(16) yes
C211 . H2111 . C102 . 166.0(4) 0.950 2.542 3.471(16) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 04/07/16 at 11:57:21
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) H   (1072,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) H   (1393,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) H   (1413,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) H   (1433,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
RIDE C   ( 201,X'S) H   (2011,X'S) H   (2012,X'S) H   (2013,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 205,X'S) H   (2051,X'S) H   (2052,X'S) H   (2053,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) H   (2112,X'S) H   (2113,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) H   (2122,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) H   (2042,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) H   (1452,X'S) H   (1453,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) H   (2142,X'S) 
END              
;

_iucr_refine_instructions_details_restraints 
;                                                              
#
# Punched on 04/07/16 at 11:57:21
#
#LIST     16                                                                    
REM 
REM TBUS 
REM 
DIST 1.52, 0.01 = C(38) TO C(39), C(38) TO C(40) 
CONT C(38) TO C(41), C(42) TO C(43) 
CONT C(42) TO C(44), C(42) TO C(45) 
CONT C(138) TO C(139), C(138) TO C(140) 
CONT C(138) TO C(141), C(142) TO C(143) 
CONT C(142) TO C(144), C(142) TO C(145) 
ANGL 109, 1 = C(39) TO C(38) TO C(40) 
CONT C(39) TO C(38) TO C(41) 
CONT C(40) TO C(38) TO C(41) 
CONT C(43) TO C(42) TO C(44) 
CONT C(43) TO C(42) TO C(45) 
CONT C(44) TO C(42) TO C(45) 
CONT C(139) TO C(138) TO C(140) 
CONT C(139) TO C(138) TO C(141) 
CONT C(140) TO C(138) TO C(141) 
CONT C(143) TO C(142) TO C(144) 
CONT C(143) TO C(142) TO C(145) 
CONT C(144) TO C(142) TO C(145) 
REM 
REM BF4 
REM 
DIST 1.40, 0.01 = B(1) TO F(11), B(1) TO F(12) 
CONT B(1) TO F(13), B(1) TO F(14) 
CONT B(1) TO F(15), B(1) TO F(16) 
CONT B(1) TO F(17), B(1) TO F(18) 
ANGL 109, 1 = F(11) TO B(1) TO F(12) 
CONT F(11) TO B(1) TO F(13) 
CONT F(11) TO B(1) TO F(14) 
CONT F(12) TO B(1) TO F(13) 
CONT F(12) TO B(1) TO F(14) 
CONT F(13) TO B(1) TO F(14) 
CONT F(15) TO B(1) TO F(16) 
CONT F(15) TO B(1) TO F(17) 
CONT F(15) TO B(1) TO F(18) 
CONT F(16) TO B(1) TO F(17) 
CONT F(16) TO B(1) TO F(18) 
CONT F(17) TO B(1) TO F(18) 
REM 
REM SOLVENTS 
REM 
DIST 1.50, 0.01 = C(201) TO C(202), C(204) TO C(205) 
CONT C(211) TO C(212), C(214) TO C(211) 
DIST 1.43, 0.01 = C(202) TO O(203), O(203) TO C(204) 
CONT C(212) TO O(213), C(214) TO O(213) 
ANGL 109, 1 = C(201) TO C(202) TO O(203) 
CONT O(203) TO C(204) TO C(205) 
CONT C(211) TO C(212) TO O(213) 
CONT C(211) TO C(214) TO O(213) 
REM 
REM PHENYLS 
REM 
PLANAR C(131) C(132) C(133) C(134) C(135) C(136) C(137) C(142) 
DIST 1.40, 0.01 = C(132) TO C(133), C(133) TO C(134) 
CONT C(134) TO C(135), C(135) TO C(136) 
CONT C(136) TO C(137), C(137) TO C(132) 
CONT C(101) TO C(102), C(102) TO C(103) 
CONT C(103) TO C(104), C(104) TO C(105) 
CONT C(105) TO C(106), C(106) TO C(101) 
ANGL 120, 1 = C(132) TO C(133) TO C(134) 
CONT C(133) TO C(134) TO C(135) 
CONT C(134) TO C(135) TO C(136) 
CONT C(135) TO C(136) TO C(137) 
CONT C(136) TO C(137) TO C(132) 
CONT C(137) TO C(132) TO C(133) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00100 = C(1) TO C(2) 
VIBR .0, 0.00100 = C(1) TO C(6) 
VIBR .0, 0.00200 = C(6) TO C(2) 
VIBR .0, 0.00100 = C(2) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(1) 
VIBR .0, 0.00100 = C(3) TO C(4) 
VIBR .0, 0.00100 = C(3) TO C(38) 
VIBR .0, 0.00200 = C(4) TO C(2) 
VIBR .0, 0.00200 = C(38) TO C(2) 
VIBR .0, 0.00200 = C(38) TO C(4) 
VIBR .0, 0.00100 = C(4) TO C(5) 
VIBR .0, 0.00200 = C(5) TO C(3) 
VIBR .0, 0.00100 = C(5) TO C(6) 
VIBR .0, 0.00200 = C(6) TO C(4) 
VIBR .0, 0.00100 = C(6) TO C(7) 
VIBR .0, 0.00200 = C(5) TO C(1) 
VIBR .0, 0.00200 = C(7) TO C(1) 
VIBR .0, 0.00200 = C(7) TO C(5) 
VIBR .0, 0.00100 = C(7) TO N(8) 
VIBR .0, 0.00200 = N(8) TO C(6) 
VIBR .0, 0.00100 = N(8) TO N(9) 
VIBR .0, 0.00100 = N(8) TO C(11) 
VIBR .0, 0.00200 = N(9) TO C(7) 
VIBR .0, 0.00200 = C(11) TO C(7) 
VIBR .0, 0.00200 = C(11) TO N(9) 
VIBR .0, 0.00100 = N(9) TO N(10) 
VIBR .0, 0.00200 = N(10) TO N(8) 
VIBR .0, 0.00100 = N(10) TO C(12) 
VIBR .0, 0.00100 = N(10) TO CO(1) 
VIBR .0, 0.00200 = C(12) TO N(9) 
VIBR .0, 0.00200 = CO(1) TO N(9) 
VIBR .0, 0.00200 = CO(1) TO C(12) 
VIBR .0, 0.00100 = C(11) TO C(12) 
VIBR .0, 0.00200 = C(12) TO N(8) 
VIBR .0, 0.00100 = C(12) TO C(13) 
VIBR .0, 0.00200 = C(11) TO N(10) 
VIBR .0, 0.00200 = C(13) TO N(10) 
VIBR .0, 0.00200 = C(13) TO C(11) 
VIBR .0, 0.00100 = C(13) TO C(14) 
VIBR .0, 0.00100 = C(13) TO C(18) 
VIBR .0, 0.00200 = C(14) TO C(12) 
VIBR .0, 0.00200 = C(18) TO C(12) 
VIBR .0, 0.00200 = C(18) TO C(14) 
VIBR .0, 0.00100 = C(14) TO C(15) 
VIBR .0, 0.00200 = C(15) TO C(13) 
VIBR .0, 0.00100 = C(15) TO C(16) 
VIBR .0, 0.00200 = C(16) TO C(14) 
VIBR .0, 0.00100 = C(16) TO C(17) 
VIBR .0, 0.00200 = C(17) TO C(15) 
VIBR .0, 0.00100 = C(17) TO C(18) 
VIBR .0, 0.00100 = C(17) TO C(21) 
VIBR .0, 0.00200 = C(18) TO C(16) 
VIBR .0, 0.00200 = C(21) TO C(16) 
VIBR .0, 0.00200 = C(21) TO C(18) 
VIBR .0, 0.00100 = C(18) TO N(19) 
VIBR .0, 0.00200 = C(13) TO C(17) 
VIBR .0, 0.00200 = N(19) TO C(17) 
VIBR .0, 0.00200 = N(19) TO C(13) 
VIBR .0, 0.00100 = N(19) TO C(20) 
VIBR .0, 0.00100 = N(19) TO CO(1) 
VIBR .0, 0.00200 = C(20) TO C(18) 
VIBR .0, 0.00200 = CO(1) TO C(18) 
VIBR .0, 0.00200 = CO(1) TO C(20) 
VIBR .0, 0.00100 = C(20) TO C(21) 
VIBR .0, 0.00100 = C(20) TO C(25) 
VIBR .0, 0.00200 = C(21) TO N(19) 
VIBR .0, 0.00200 = C(25) TO N(19) 
VIBR .0, 0.00200 = C(25) TO C(21) 
VIBR .0, 0.00100 = C(21) TO C(22) 
VIBR .0, 0.00200 = C(20) TO C(17) 
VIBR .0, 0.00200 = C(22) TO C(17) 
VIBR .0, 0.00200 = C(22) TO C(20) 
VIBR .0, 0.00100 = C(22) TO C(23) 
VIBR .0, 0.00200 = C(23) TO C(21) 
VIBR .0, 0.00100 = C(23) TO C(24) 
VIBR .0, 0.00200 = C(24) TO C(22) 
VIBR .0, 0.00100 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(25) TO C(23) 
VIBR .0, 0.00100 = C(25) TO C(26) 
VIBR .0, 0.00200 = C(24) TO C(20) 
VIBR .0, 0.00200 = C(26) TO C(20) 
VIBR .0, 0.00200 = C(26) TO C(24) 
VIBR .0, 0.00100 = C(26) TO C(27) 
VIBR .0, 0.00100 = C(26) TO N(28) 
VIBR .0, 0.00200 = C(27) TO C(25) 
VIBR .0, 0.00200 = N(28) TO C(25) 
VIBR .0, 0.00200 = N(28) TO C(27) 
VIBR .0, 0.00100 = C(27) TO N(30) 
VIBR .0, 0.00200 = N(30) TO C(26) 
VIBR .0, 0.00100 = N(28) TO N(29) 
VIBR .0, 0.00100 = N(28) TO CO(1) 
VIBR .0, 0.00200 = N(29) TO C(26) 
VIBR .0, 0.00200 = CO(1) TO C(26) 
VIBR .0, 0.00200 = CO(1) TO N(29) 
VIBR .0, 0.00100 = N(29) TO N(30) 
VIBR .0, 0.00200 = N(30) TO N(28) 
VIBR .0, 0.00100 = N(30) TO C(31) 
VIBR .0, 0.00200 = N(29) TO C(27) 
VIBR .0, 0.00200 = C(31) TO C(27) 
VIBR .0, 0.00200 = C(31) TO N(29) 
VIBR .0, 0.00100 = C(31) TO C(32) 
VIBR .0, 0.00200 = C(32) TO N(30) 
VIBR .0, 0.00100 = C(32) TO C(33) 
VIBR .0, 0.00100 = C(32) TO C(37) 
VIBR .0, 0.00200 = C(33) TO C(31) 
VIBR .0, 0.00200 = C(37) TO C(31) 
VIBR .0, 0.00200 = C(37) TO C(33) 
VIBR .0, 0.00100 = C(33) TO C(34) 
VIBR .0, 0.00200 = C(34) TO C(32) 
VIBR .0, 0.00100 = C(34) TO C(35) 
VIBR .0, 0.00200 = C(35) TO C(33) 
VIBR .0, 0.00100 = C(35) TO C(36) 
VIBR .0, 0.00100 = C(35) TO C(42) 
VIBR .0, 0.00200 = C(36) TO C(34) 
VIBR .0, 0.00200 = C(42) TO C(34) 
VIBR .0, 0.00200 = C(42) TO C(36) 
VIBR .0, 0.00100 = C(36) TO C(37) 
VIBR .0, 0.00200 = C(37) TO C(35) 
VIBR .0, 0.00200 = C(36) TO C(32) 
VIBR .0, 0.00100 = C(38) TO C(39) 
VIBR .0, 0.00100 = C(38) TO C(40) 
VIBR .0, 0.00100 = C(38) TO C(41) 
VIBR .0, 0.00200 = C(39) TO C(3) 
VIBR .0, 0.00200 = C(40) TO C(3) 
VIBR .0, 0.00200 = C(40) TO C(39) 
VIBR .0, 0.00200 = C(41) TO C(3) 
VIBR .0, 0.00200 = C(41) TO C(39) 
VIBR .0, 0.00200 = C(41) TO C(40) 
VIBR .0, 0.00100 = C(42) TO C(43) 
VIBR .0, 0.00100 = C(42) TO C(44) 
VIBR .0, 0.00100 = C(42) TO C(45) 
VIBR .0, 0.00200 = C(43) TO C(35) 
VIBR .0, 0.00200 = C(44) TO C(35) 
VIBR .0, 0.00200 = C(44) TO C(43) 
VIBR .0, 0.00200 = C(45) TO C(35) 
VIBR .0, 0.00200 = C(45) TO C(43) 
VIBR .0, 0.00200 = C(45) TO C(44) 
VIBR .0, 0.00100 = C(101) TO C(102) 
VIBR .0, 0.00100 = C(101) TO C(106) 
VIBR .0, 0.00200 = C(106) TO C(102) 
VIBR .0, 0.00100 = C(102) TO C(103) 
VIBR .0, 0.00200 = C(103) TO C(101) 
VIBR .0, 0.00100 = C(103) TO C(104) 
VIBR .0, 0.00100 = C(103) TO C(138) 
VIBR .0, 0.00200 = C(104) TO C(102) 
VIBR .0, 0.00200 = C(138) TO C(102) 
VIBR .0, 0.00200 = C(138) TO C(104) 
VIBR .0, 0.00100 = C(104) TO C(105) 
VIBR .0, 0.00200 = C(105) TO C(103) 
VIBR .0, 0.00100 = C(105) TO C(106) 
VIBR .0, 0.00200 = C(106) TO C(104) 
VIBR .0, 0.00100 = C(106) TO C(107) 
VIBR .0, 0.00200 = C(101) TO C(105) 
VIBR .0, 0.00200 = C(107) TO C(105) 
VIBR .0, 0.00200 = C(107) TO C(101) 
VIBR .0, 0.00100 = C(107) TO N(108) 
VIBR .0, 0.00200 = N(108) TO C(106) 
VIBR .0, 0.00100 = N(108) TO N(109) 
VIBR .0, 0.00100 = N(108) TO C(111) 
VIBR .0, 0.00200 = N(109) TO C(107) 
VIBR .0, 0.00200 = C(111) TO C(107) 
VIBR .0, 0.00200 = C(111) TO N(109) 
VIBR .0, 0.00100 = N(109) TO N(110) 
VIBR .0, 0.00200 = N(110) TO N(108) 
VIBR .0, 0.00100 = N(110) TO C(112) 
VIBR .0, 0.00100 = N(110) TO CO(1) 
VIBR .0, 0.00200 = C(112) TO N(109) 
VIBR .0, 0.00200 = CO(1) TO N(109) 
VIBR .0, 0.00200 = CO(1) TO C(112) 
VIBR .0, 0.00100 = C(111) TO C(112) 
VIBR .0, 0.00200 = C(112) TO N(108) 
VIBR .0, 0.00100 = C(112) TO C(113) 
VIBR .0, 0.00200 = C(111) TO N(110) 
VIBR .0, 0.00200 = C(113) TO N(110) 
VIBR .0, 0.00200 = C(113) TO C(111) 
VIBR .0, 0.00100 = C(113) TO C(114) 
VIBR .0, 0.00100 = C(113) TO C(118) 
VIBR .0, 0.00200 = C(114) TO C(112) 
VIBR .0, 0.00200 = C(118) TO C(112) 
VIBR .0, 0.00200 = C(118) TO C(114) 
VIBR .0, 0.00100 = C(114) TO C(115) 
VIBR .0, 0.00200 = C(115) TO C(113) 
VIBR .0, 0.00100 = C(115) TO C(116) 
VIBR .0, 0.00200 = C(116) TO C(114) 
VIBR .0, 0.00100 = C(116) TO C(117) 
VIBR .0, 0.00200 = C(117) TO C(115) 
VIBR .0, 0.00100 = C(117) TO C(118) 
VIBR .0, 0.00100 = C(117) TO C(121) 
VIBR .0, 0.00200 = C(118) TO C(116) 
VIBR .0, 0.00200 = C(121) TO C(116) 
VIBR .0, 0.00200 = C(121) TO C(118) 
VIBR .0, 0.00100 = C(118) TO N(119) 
VIBR .0, 0.00200 = C(113) TO C(117) 
VIBR .0, 0.00200 = N(119) TO C(117) 
VIBR .0, 0.00200 = N(119) TO C(113) 
VIBR .0, 0.00100 = N(119) TO C(120) 
VIBR .0, 0.00100 = N(119) TO CO(1) 
VIBR .0, 0.00200 = C(120) TO C(118) 
VIBR .0, 0.00200 = CO(1) TO C(118) 
VIBR .0, 0.00200 = CO(1) TO C(120) 
VIBR .0, 0.00100 = C(120) TO C(121) 
VIBR .0, 0.00100 = C(120) TO C(125) 
VIBR .0, 0.00200 = C(121) TO N(119) 
VIBR .0, 0.00200 = C(125) TO N(119) 
VIBR .0, 0.00200 = C(125) TO C(121) 
VIBR .0, 0.00100 = C(121) TO C(122) 
VIBR .0, 0.00200 = C(120) TO C(117) 
VIBR .0, 0.00200 = C(122) TO C(117) 
VIBR .0, 0.00200 = C(122) TO C(120) 
VIBR .0, 0.00100 = C(122) TO C(123) 
VIBR .0, 0.00200 = C(123) TO C(121) 
VIBR .0, 0.00100 = C(123) TO C(124) 
VIBR .0, 0.00200 = C(124) TO C(122) 
VIBR .0, 0.00100 = C(124) TO C(125) 
VIBR .0, 0.00200 = C(125) TO C(123) 
VIBR .0, 0.00100 = C(125) TO C(126) 
VIBR .0, 0.00200 = C(120) TO C(124) 
VIBR .0, 0.00200 = C(126) TO C(124) 
VIBR .0, 0.00200 = C(126) TO C(120) 
VIBR .0, 0.00100 = C(126) TO C(127) 
VIBR .0, 0.00100 = C(126) TO N(128) 
VIBR .0, 0.00200 = C(127) TO C(125) 
VIBR .0, 0.00200 = N(128) TO C(125) 
VIBR .0, 0.00200 = N(128) TO C(127) 
VIBR .0, 0.00100 = C(127) TO N(130) 
VIBR .0, 0.00200 = N(130) TO C(126) 
VIBR .0, 0.00100 = N(128) TO N(129) 
VIBR .0, 0.00100 = N(128) TO CO(1) 
VIBR .0, 0.00200 = N(129) TO C(126) 
VIBR .0, 0.00200 = CO(1) TO C(126) 
VIBR .0, 0.00200 = CO(1) TO N(129) 
VIBR .0, 0.00100 = N(129) TO N(130) 
VIBR .0, 0.00200 = N(130) TO N(128) 
VIBR .0, 0.00100 = N(130) TO C(131) 
VIBR .0, 0.00200 = C(127) TO N(129) 
VIBR .0, 0.00200 = C(131) TO N(129) 
VIBR .0, 0.00200 = C(131) TO C(127) 
VIBR .0, 0.00100 = C(131) TO C(132) 
VIBR .0, 0.00200 = C(132) TO N(130) 
VIBR .0, 0.00100 = C(132) TO C(133) 
VIBR .0, 0.00100 = C(132) TO C(137) 
VIBR .0, 0.00200 = C(133) TO C(131) 
VIBR .0, 0.00200 = C(137) TO C(131) 
VIBR .0, 0.00200 = C(137) TO C(133) 
VIBR .0, 0.00100 = C(133) TO C(134) 
VIBR .0, 0.00200 = C(134) TO C(132) 
VIBR .0, 0.00100 = C(134) TO C(135) 
VIBR .0, 0.00200 = C(135) TO C(133) 
VIBR .0, 0.00100 = C(135) TO C(136) 
VIBR .0, 0.00100 = C(135) TO C(142) 
VIBR .0, 0.00200 = C(136) TO C(134) 
VIBR .0, 0.00200 = C(142) TO C(134) 
VIBR .0, 0.00200 = C(142) TO C(136) 
VIBR .0, 0.00100 = C(136) TO C(137) 
VIBR .0, 0.00200 = C(137) TO C(135) 
VIBR .0, 0.00200 = C(132) TO C(136) 
VIBR .0, 0.00100 = C(138) TO C(139) 
VIBR .0, 0.00100 = C(138) TO C(140) 
VIBR .0, 0.00100 = C(138) TO C(141) 
VIBR .0, 0.00200 = C(139) TO C(103) 
VIBR .0, 0.00200 = C(140) TO C(103) 
VIBR .0, 0.00200 = C(140) TO C(139) 
VIBR .0, 0.00200 = C(141) TO C(103) 
VIBR .0, 0.00200 = C(141) TO C(139) 
VIBR .0, 0.00200 = C(141) TO C(140) 
VIBR .0, 0.00100 = C(142) TO C(143) 
VIBR .0, 0.00100 = C(142) TO C(144) 
VIBR .0, 0.00100 = C(142) TO C(145) 
VIBR .0, 0.00200 = C(143) TO C(135) 
VIBR .0, 0.00200 = C(144) TO C(135) 
VIBR .0, 0.00200 = C(144) TO C(143) 
VIBR .0, 0.00200 = C(145) TO C(135) 
VIBR .0, 0.00200 = C(145) TO C(143) 
VIBR .0, 0.00200 = C(145) TO C(144) 
VIBR .0, 0.00100 = C(201) TO C(202) 
VIBR .0, 0.00100 = C(202) TO O(203) 
VIBR .0, 0.00200 = O(203) TO C(201) 
VIBR .0, 0.00100 = O(203) TO C(204) 
VIBR .0, 0.00200 = C(204) TO C(202) 
VIBR .0, 0.00100 = C(205) TO C(204) 
VIBR .0, 0.00100 = C(211) TO C(212) 
VIBR .0, 0.00100 = C(212) TO O(213) 
VIBR .0, 0.00100 = C(211) TO C(214) 
VIBR .0, 0.00100 = C(214) TO O(213) 
VIBR .0, 0.00200 = O(213) TO C(211) 
VIBR .0, 0.00200 = C(212,-1,1,0,1,1) TO C(212) 
VIBR .0, 0.00200 = C(214,-1,1,0,1,1) TO C(214) 
VIBR .0, 0.00200 = N(110) TO N(10) 
VIBR .0, 0.00200 = N(28) TO N(10) 
VIBR .0, 0.00200 = N(28) TO N(110) 
VIBR .0, 0.00200 = N(128) TO N(10) 
VIBR .0, 0.00200 = N(128) TO N(110) 
VIBR .0, 0.00200 = N(128) TO N(28) 
VIBR .0, 0.00200 = N(119) TO N(10) 
VIBR .0, 0.00200 = N(119) TO N(110) 
VIBR .0, 0.00200 = N(119) TO N(28) 
VIBR .0, 0.00200 = N(119) TO N(128) 
VIBR .0, 0.00200 = N(19) TO N(10) 
VIBR .0, 0.00200 = N(19) TO N(110) 
VIBR .0, 0.00200 = N(19) TO N(28) 
VIBR .0, 0.00200 = N(19) TO N(128) 
VIBR .0, 0.00200 = N(19) TO N(119) 
VIBR .0, 0.00100 = F(13) TO B(1) 
VIBR .0, 0.00100 = B(1) TO F(14) 
VIBR .0, 0.00100 = B(1) TO F(12) 
VIBR .0, 0.00100 = B(1) TO F(11) 
VIBR .0, 0.00200 = F(14) TO F(13) 
VIBR .0, 0.00200 = F(12) TO F(13) 
VIBR .0, 0.00200 = F(12) TO F(14) 
VIBR .0, 0.00200 = F(11) TO F(13) 
VIBR .0, 0.00200 = F(11) TO F(14) 
VIBR .0, 0.00200 = F(11) TO F(12) 
VIBR .0, 0.00200 = O(203) TO C(205) 
VIBR .0, 0.00200 = O(213) TO C(211) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.01000 = C(1) TO C(2) 
U(IJ) .0, 0.01000 = C(1) TO C(6) 
U(IJ) .0, 0.01000 = C(2) TO C(3) 
U(IJ) .0, 0.01000 = C(3) TO C(4) 
U(IJ) .0, 0.01000 = C(3) TO C(38) 
U(IJ) .0, 0.01000 = C(4) TO C(5) 
U(IJ) .0, 0.01000 = C(5) TO C(6) 
U(IJ) .0, 0.01000 = C(6) TO C(7) 
U(IJ) .0, 0.01000 = C(7) TO N(8) 
U(IJ) .0, 0.01000 = N(8) TO N(9) 
U(IJ) .0, 0.01000 = N(8) TO C(11) 
U(IJ) .0, 0.01000 = N(9) TO N(10) 
U(IJ) .0, 0.01000 = N(10) TO C(12) 
U(IJ) .0, 0.01000 = N(10) TO CO(1) 
U(IJ) .0, 0.01000 = C(11) TO C(12) 
U(IJ) .0, 0.01000 = C(12) TO C(13) 
U(IJ) .0, 0.01000 = C(13) TO C(14) 
U(IJ) .0, 0.01000 = C(13) TO C(18) 
U(IJ) .0, 0.01000 = C(14) TO C(15) 
U(IJ) .0, 0.01000 = C(15) TO C(16) 
U(IJ) .0, 0.01000 = C(16) TO C(17) 
U(IJ) .0, 0.01000 = C(17) TO C(18) 
U(IJ) .0, 0.01000 = C(17) TO C(21) 
U(IJ) .0, 0.01000 = C(18) TO N(19) 
U(IJ) .0, 0.01000 = N(19) TO C(20) 
U(IJ) .0, 0.01000 = N(19) TO CO(1) 
U(IJ) .0, 0.01000 = C(20) TO C(21) 
U(IJ) .0, 0.01000 = C(20) TO C(25) 
U(IJ) .0, 0.01000 = C(21) TO C(22) 
U(IJ) .0, 0.01000 = C(22) TO C(23) 
U(IJ) .0, 0.01000 = C(23) TO C(24) 
U(IJ) .0, 0.01000 = C(24) TO C(25) 
U(IJ) .0, 0.01000 = C(25) TO C(26) 
U(IJ) .0, 0.01000 = C(26) TO C(27) 
U(IJ) .0, 0.01000 = C(26) TO N(28) 
U(IJ) .0, 0.01000 = C(27) TO N(30) 
U(IJ) .0, 0.01000 = N(28) TO N(29) 
U(IJ) .0, 0.01000 = N(28) TO CO(1) 
U(IJ) .0, 0.01000 = N(29) TO N(30) 
U(IJ) .0, 0.01000 = N(30) TO C(31) 
U(IJ) .0, 0.01000 = C(31) TO C(32) 
U(IJ) .0, 0.01000 = C(32) TO C(33) 
U(IJ) .0, 0.01000 = C(32) TO C(37) 
U(IJ) .0, 0.01000 = C(33) TO C(34) 
U(IJ) .0, 0.01000 = C(34) TO C(35) 
U(IJ) .0, 0.01000 = C(35) TO C(36) 
U(IJ) .0, 0.01000 = C(35) TO C(42) 
U(IJ) .0, 0.01000 = C(36) TO C(37) 
U(IJ) .0, 0.02000 = C(38) TO C(39) 
U(IJ) .0, 0.02000 = C(38) TO C(40) 
U(IJ) .0, 0.02000 = C(38) TO C(41) 
U(IJ) .0, 0.02000 = C(42) TO C(43) 
U(IJ) .0, 0.02000 = C(42) TO C(44) 
U(IJ) .0, 0.02000 = C(42) TO C(45) 
U(IJ) .0, 0.01000 = C(101) TO C(102) 
U(IJ) .0, 0.01000 = C(101) TO C(106) 
U(IJ) .0, 0.01000 = C(102) TO C(103) 
U(IJ) .0, 0.01000 = C(103) TO C(104) 
U(IJ) .0, 0.01000 = C(103) TO C(138) 
U(IJ) .0, 0.01000 = C(104) TO C(105) 
U(IJ) .0, 0.01000 = C(105) TO C(106) 
U(IJ) .0, 0.01000 = C(106) TO C(107) 
U(IJ) .0, 0.01000 = C(107) TO N(108) 
U(IJ) .0, 0.01000 = N(108) TO N(109) 
U(IJ) .0, 0.01000 = N(108) TO C(111) 
U(IJ) .0, 0.01000 = N(109) TO N(110) 
U(IJ) .0, 0.01000 = N(110) TO C(112) 
U(IJ) .0, 0.01000 = N(110) TO CO(1) 
U(IJ) .0, 0.01000 = C(111) TO C(112) 
U(IJ) .0, 0.01000 = C(112) TO C(113) 
U(IJ) .0, 0.01000 = C(113) TO C(114) 
U(IJ) .0, 0.01000 = C(113) TO C(118) 
U(IJ) .0, 0.01000 = C(114) TO C(115) 
U(IJ) .0, 0.01000 = C(115) TO C(116) 
U(IJ) .0, 0.01000 = C(116) TO C(117) 
U(IJ) .0, 0.01000 = C(117) TO C(118) 
U(IJ) .0, 0.01000 = C(117) TO C(121) 
U(IJ) .0, 0.01000 = C(118) TO N(119) 
U(IJ) .0, 0.01000 = N(119) TO C(120) 
U(IJ) .0, 0.01000 = N(119) TO CO(1) 
U(IJ) .0, 0.01000 = C(120) TO C(121) 
U(IJ) .0, 0.01000 = C(120) TO C(125) 
U(IJ) .0, 0.01000 = C(121) TO C(122) 
U(IJ) .0, 0.01000 = C(122) TO C(123) 
U(IJ) .0, 0.01000 = C(123) TO C(124) 
U(IJ) .0, 0.01000 = C(124) TO C(125) 
U(IJ) .0, 0.01000 = C(125) TO C(126) 
U(IJ) .0, 0.01000 = C(126) TO C(127) 
U(IJ) .0, 0.01000 = C(126) TO N(128) 
U(IJ) .0, 0.01000 = C(127) TO N(130) 
U(IJ) .0, 0.01000 = N(128) TO N(129) 
U(IJ) .0, 0.01000 = N(128) TO CO(1) 
U(IJ) .0, 0.01000 = N(129) TO N(130) 
U(IJ) .0, 0.01000 = N(130) TO C(131) 
U(IJ) .0, 0.01000 = C(131) TO C(132) 
U(IJ) .0, 0.01000 = C(132) TO C(133) 
U(IJ) .0, 0.01000 = C(132) TO C(137) 
U(IJ) .0, 0.01000 = C(133) TO C(134) 
U(IJ) .0, 0.01000 = C(134) TO C(135) 
U(IJ) .0, 0.01000 = C(135) TO C(136) 
U(IJ) .0, 0.01000 = C(135) TO C(142) 
U(IJ) .0, 0.01000 = C(136) TO C(137) 
U(IJ) .0, 0.02000 = C(138) TO C(139) 
U(IJ) .0, 0.02000 = C(138) TO C(140) 
U(IJ) .0, 0.02000 = C(138) TO C(141) 
U(IJ) .0, 0.02000 = C(142) TO C(143) 
U(IJ) .0, 0.02000 = C(142) TO C(144) 
U(IJ) .0, 0.02000 = C(142) TO C(145) 
U(IJ) .0, 0.02000 = C(201) TO C(202) 
U(IJ) .0, 0.01000 = C(202) TO O(203) 
U(IJ) .0, 0.01000 = O(203) TO C(204) 
U(IJ) .0, 0.02000 = C(205) TO C(204) 
U(IJ) .0, 0.01000 = C(211) TO C(212) 
U(IJ) .0, 0.01000 = C(212) TO O(213) 
U(IJ) .0, 0.01000 = C(211) TO C(214) 
U(IJ) .0, 0.01000 = C(214) TO O(213) 
U(IJ) .0, 0.02000 = F(13) TO B(1) 
U(IJ) .0, 0.02000 = B(1) TO F(14) 
U(IJ) .0, 0.02000 = B(1) TO F(12) 
U(IJ) .0, 0.02000 = B(1) TO F(11) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
