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

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

data_CoL2
_audit_block_doi                 10.5517/ccdc.csd.cc21mfty
_database_code_depnum_ccdc_archive 'CCDC 1895520'
loop_
_audit_author_name
_audit_author_address
'Tim Storr'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C70.23 H88.20 Co1 N4.11 O4'
_chemical_formula_moiety         'C70.23 H88.20 Co1 N4.11 O4'
_chemical_formula_weight         1112.96
#=============================================================
# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
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
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z

#------------------------------------------------
_cell_length_a                   21.8910(16)
_cell_length_b                   24.2657(18)
_cell_length_c                   24.9070(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13230.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9305
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.24
_cell_measurement_temperature    150(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.40
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             4778.938
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  0.7458

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            151229
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         28.697
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        26.401
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32


#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_refine_ls_number_reflns         12272
_refine_ls_number_restraints     0
_refine_ls_number_parameters     723
_oxford_refine_ls_R_factor_ref   0.0449
_refine_ls_wR_factor_ref         0.0427
_refine_ls_goodness_of_fit_ref   1.0679

# The values computed from all data  
_oxford_reflns_number_all        16380
_refine_ls_R_factor_all          0.0695
_refine_ls_wR_factor_all         0.0829

# The values computed with a 2 sigma cutoff - a la SHELX  
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13109
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_gt          0.0450

_reflns_number_total             16380
_refine_ls_structure_factor_coef F
_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: 
 0.205 0.231 0.129 0.479E-01 0.169E-01 
;

_refine_ls_shift/su_max          0.0007659
_refine_diff_density_min         -0.40
_refine_diff_density_max         0.41
_reflns_limit_h_min              0
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_refine_ls_scale          0.03727(3)
_oxford_diffrn_Wilson_B_factor   1.88
_oxford_diffrn_Wilson_scale      792.72

# Number of reflections with Friedels Law is 950 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 1005  

#---------------------------------------------------------
_chemical_name_systematic        
; 
;
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' 
_refine_ls_matrix_type           full

# choose from 'heavy, direct, difmap, geom' 
_atom_sites_solution_primary     direct

# _atom_sites_solution_secondary difmap 
_atom_sites_solution_hydrogens   difmap

# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' 
_refine_ls_hydrogen_treatment    constr

# none if no extinction, 
_refine_ls_extinction_method     None


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'

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

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.235527(10) 0.617101(8) 0.281133(8) 0.0209 1.0000 Uani . . . . . .
O1 O 0.18823(5) 0.55778(5) 0.30599(4) 0.0246 1.0000 Uani . . . . . .
O2 O 0.32057(5) 0.76512(5) 0.26116(5) 0.0279 1.0000 Uani . . . . . .
O3 O 0.16870(5) 0.65133(5) 0.24636(4) 0.0257 1.0000 Uani . . . . . .
O4 O 0.38427(6) 0.52120(5) 0.31357(5) 0.0281 1.0000 Uani . . . . . .
N1 N 0.21141(6) 0.65357(5) 0.34557(5) 0.0229 1.0000 Uani . . . . . .
N2 N 0.28669(6) 0.67846(6) 0.26027(5) 0.0243 1.0000 Uani . . . . . .
N3 N 0.24508(6) 0.57793(5) 0.21561(5) 0.0231 1.0000 Uani . . . . . .
N4 N 0.30779(6) 0.58228(5) 0.31137(5) 0.0245 1.0000 Uani . . . . . .
N100 N 0.6723(11) 0.0481(9) -0.0518(9) 0.076(4) 0.114(4) Uiso . . P . . .
C1 C 0.17404(7) 0.56381(7) 0.35736(6) 0.0227 1.0000 Uani . . . . . .
C2 C 0.14567(7) 0.52129(7) 0.38790(7) 0.0245 1.0000 Uani . . . . . .
C3 C 0.13471(8) 0.53269(7) 0.44166(7) 0.0266 1.0000 Uani . . . . . .
C4 C 0.15028(8) 0.58269(7) 0.46711(7) 0.0264 1.0000 Uani . . . . . .
C5 C 0.17663(7) 0.62358(7) 0.43651(6) 0.0250 1.0000 Uani . . . . . .
C6 C 0.18691(7) 0.61521(7) 0.38146(6) 0.0226 1.0000 Uani . . . . . .
C7 C 0.12839(8) 0.46670(7) 0.36111(7) 0.0290 1.0000 Uani . . . . . .
C8 C 0.18583(9) 0.43737(8) 0.34038(8) 0.0376 1.0000 Uani . . . . . .
C9 C 0.08522(10) 0.47825(8) 0.31373(8) 0.0416 1.0000 Uani . . . . . .
C10 C 0.09580(10) 0.42759(8) 0.40020(9) 0.0433 1.0000 Uani . . . . . .
C11 C 0.13627(9) 0.59048(8) 0.52719(7) 0.0328 1.0000 Uani . . . . . .
C12 C 0.16220(14) 0.54137(10) 0.55902(8) 0.0579 1.0000 Uani . . . . . .
C13 C 0.06710(11) 0.59158(16) 0.53551(10) 0.0802 1.0000 Uani . . . . . .
C14 C 0.16511(13) 0.64205(9) 0.55009(8) 0.0512 1.0000 Uani . . . . . .
C15 C 0.19852(7) 0.70873(6) 0.34772(6) 0.0231 1.0000 Uani . . . . . .
C16 C 0.15035(8) 0.73113(7) 0.37897(7) 0.0253 1.0000 Uani . . . . . .
C17 C 0.13884(8) 0.78683(7) 0.38012(7) 0.0288 1.0000 Uani . . . . . .
C18 C 0.17462(8) 0.82399(7) 0.35118(7) 0.0300 1.0000 Uani . . . . . .
C19 C 0.22088(8) 0.80384(7) 0.31950(7) 0.0276 1.0000 Uani . . . . . .
C20 C 0.23272(7) 0.74709(7) 0.31641(6) 0.0242 1.0000 Uani . . . . . .
C21 C 0.27898(7) 0.72806(6) 0.27955(7) 0.0247 1.0000 Uani . . . . . .
C22 C 0.33819(8) 0.68134(7) 0.22647(7) 0.0255 1.0000 Uani . . . . . .
C23 C 0.35860(8) 0.73525(7) 0.22708(7) 0.0274 1.0000 Uani . . . . . .
C24 C 0.40887(8) 0.75426(7) 0.19828(8) 0.0301 1.0000 Uani . . . . . .
C25 C 0.43661(8) 0.71354(8) 0.16761(8) 0.0324 1.0000 Uani . . . . . .
C26 C 0.41763(8) 0.65810(7) 0.16575(7) 0.0290 1.0000 Uani . . . . . .
C27 C 0.36773(8) 0.64141(7) 0.19596(7) 0.0269 1.0000 Uani . . . . . .
C28 C 0.43083(9) 0.81403(7) 0.20188(9) 0.0398 1.0000 Uani . . . . . .
C29 C 0.44415(10) 0.82825(8) 0.26067(10) 0.0489 1.0000 Uani . . . . . .
C30 C 0.38099(11) 0.85247(9) 0.18020(12) 0.0588 1.0000 Uani . . . . . .
C31 C 0.48962(10) 0.82252(9) 0.16946(11) 0.0522 1.0000 Uani . . . . . .
C32 C 0.45157(9) 0.61772(8) 0.12891(8) 0.0366 1.0000 Uani . . . . . .
C33 C 0.52028(10) 0.62032(10) 0.13911(14) 0.0694 1.0000 Uani . . . . . .
C34 C 0.43708(18) 0.63278(15) 0.07084(11) 0.0949 1.0000 Uani . . . . . .
C35 C 0.43170(11) 0.55854(9) 0.13828(11) 0.0570 1.0000 Uani . . . . . .
C36 C 0.17242(8) 0.64492(7) 0.19375(6) 0.0243 1.0000 Uani . . . . . .
C37 C 0.13626(8) 0.67493(7) 0.15636(7) 0.0281 1.0000 Uani . . . . . .
C38 C 0.14901(8) 0.66683(8) 0.10252(7) 0.0330 1.0000 Uani . . . . . .
C39 C 0.19391(9) 0.63043(8) 0.08269(7) 0.0324 1.0000 Uani . . . . . .
C40 C 0.22589(8) 0.59916(7) 0.11928(7) 0.0289 1.0000 Uani . . . . . .
C41 C 0.21457(8) 0.60539(7) 0.17443(6) 0.0250 1.0000 Uani . . . . . .
C42 C 0.08763(8) 0.71547(7) 0.17629(8) 0.0319 1.0000 Uani . . . . . .
C43 C 0.11825(10) 0.76169(8) 0.20859(9) 0.0434 1.0000 Uani . . . . . .
C44 C 0.04124(9) 0.68457(8) 0.21134(9) 0.0418 1.0000 Uani . . . . . .
C45 C 0.05256(11) 0.74165(9) 0.12967(9) 0.0486 1.0000 Uani . . . . . .
C46 C 0.20720(10) 0.62894(10) 0.02194(7) 0.0418 1.0000 Uani . . . . . .
C47 C 0.22988(13) 0.68577(12) 0.00415(9) 0.0673 1.0000 Uani . . . . . .
C48 C 0.14927(11) 0.61442(10) -0.00908(8) 0.0484 1.0000 Uani . . . . . .
C49 C 0.25587(15) 0.58633(16) 0.00801(9) 0.0854 1.0000 Uani . . . . . .
C50 C 0.26159(8) 0.52376(6) 0.21266(6) 0.0230 1.0000 Uani . . . . . .
C51 C 0.23588(8) 0.48625(7) 0.17553(6) 0.0277 1.0000 Uani . . . . . .
C52 C 0.25441(9) 0.43211(7) 0.17373(7) 0.0324 1.0000 Uani . . . . . .
C53 C 0.29950(9) 0.41223(7) 0.20807(7) 0.0345 1.0000 Uani . . . . . .
C54 C 0.32446(9) 0.44715(7) 0.24568(7) 0.0303 1.0000 Uani . . . . . .
C55 C 0.30539(8) 0.50224(7) 0.24922(6) 0.0252 1.0000 Uani . . . . . .
C56 C 0.33020(8) 0.53674(7) 0.29104(6) 0.0246 1.0000 Uani . . . . . .
C57 C 0.34990(8) 0.59934(7) 0.35086(7) 0.0271 1.0000 Uani . . . . . .
C58 C 0.39691(8) 0.56138(7) 0.35167(7) 0.0282 1.0000 Uani . . . . . .
C59 C 0.44729(8) 0.56374(8) 0.38547(7) 0.0307 1.0000 Uani . . . . . .
C60 C 0.44529(9) 0.60869(8) 0.42085(7) 0.0343 1.0000 Uani . . . . . .
C61 C 0.39759(9) 0.64757(8) 0.42267(7) 0.0342 1.0000 Uani . . . . . .
C62 C 0.34944(8) 0.64356(7) 0.38638(7) 0.0316 1.0000 Uani . . . . . .
C63 C 0.49822(9) 0.52048(8) 0.38377(8) 0.0363 1.0000 Uani . . . . . .
C64 C 0.52593(10) 0.51798(9) 0.32722(9) 0.0462 1.0000 Uani . . . . . .
C65 C 0.47111(11) 0.46430(9) 0.39915(9) 0.0484 1.0000 Uani . . . . . .
C66 C 0.54948(10) 0.53440(10) 0.42319(10) 0.0504 1.0000 Uani . . . . . .
C67 C 0.39551(9) 0.69370(9) 0.46534(9) 0.0442 1.0000 Uani . . . . . .
C68 C 0.45288(11) 0.69477(11) 0.50079(10) 0.0561 1.0000 Uani . . . . . .
C69 C 0.33989(12) 0.68266(13) 0.50186(10) 0.0666 1.0000 Uani . . . . . .
C70 C 0.38859(11) 0.74997(10) 0.43834(11) 0.0570 1.0000 Uani . . . . . .
C100 C 0.6846(13) 0.0410(12) -0.0069(12) 0.076(4) 0.114(4) Uiso . . P . . .
C101 C 0.7011(13) 0.0301(12) 0.0450(11) 0.076(4) 0.114(4) Uiso . . P . . .
H31 H 0.1153 0.5045 0.4630 0.0210(7) 1.0000 Uiso R . . . . .
H51 H 0.1886 0.6579 0.4527 0.0189(7) 1.0000 Uiso R . . . . .
H81 H 0.2140 0.4304 0.3695 0.0472(7) 1.0000 Uiso R . . . . .
H82 H 0.2066 0.4593 0.3134 0.0472(7) 1.0000 Uiso R . . . . .
H83 H 0.1746 0.4024 0.3245 0.0476(7) 1.0000 Uiso R . . . . .
H91 H 0.0761 0.4438 0.2957 0.0525(7) 1.0000 Uiso R . . . . .
H92 H 0.0476 0.4932 0.3267 0.0531(7) 1.0000 Uiso R . . . . .
H93 H 0.1038 0.5034 0.2878 0.0529(7) 1.0000 Uiso R . . . . .
H101 H 0.0584 0.4450 0.4136 0.0546(7) 1.0000 Uiso R . . . . .
H102 H 0.0854 0.3930 0.3815 0.0543(7) 1.0000 Uiso R . . . . .
H103 H 0.1223 0.4189 0.4312 0.0545(7) 1.0000 Uiso R . . . . .
H121 H 0.1521 0.5463 0.5974 0.0752(7) 1.0000 Uiso R . . . . .
H122 H 0.2075 0.5414 0.5539 0.0767(7) 1.0000 Uiso R . . . . .
H123 H 0.1447 0.5068 0.5457 0.0756(7) 1.0000 Uiso R . . . . .
H131 H 0.0497 0.5593 0.5185 0.1130(7) 1.0000 Uiso R . . . . .
H132 H 0.0603 0.5916 0.5738 0.1123(7) 1.0000 Uiso R . . . . .
H133 H 0.0551 0.6274 0.5185 0.1124(7) 1.0000 Uiso R . . . . .
H141 H 0.1577 0.6439 0.5888 0.0663(7) 1.0000 Uiso R . . . . .
H142 H 0.2092 0.6408 0.5442 0.0663(7) 1.0000 Uiso R . . . . .
H143 H 0.1476 0.6755 0.5327 0.0667(7) 1.0000 Uiso R . . . . .
H161 H 0.1252 0.7068 0.3995 0.0202(7) 1.0000 Uiso R . . . . .
H171 H 0.1060 0.7998 0.4014 0.0240(7) 1.0000 Uiso R . . . . .
H181 H 0.1666 0.8636 0.3532 0.0252(7) 1.0000 Uiso R . . . . .
H191 H 0.2458 0.8285 0.2992 0.0224(7) 1.0000 Uiso R . . . . .
H251 H 0.4714 0.7238 0.1460 0.0286(7) 1.0000 Uiso R . . . . .
H271 H 0.3539 0.6035 0.1958 0.0213(7) 1.0000 Uiso R . . . . .
H291 H 0.4739 0.8017 0.2750 0.0627(7) 1.0000 Uiso R . . . . .
H292 H 0.4607 0.8660 0.2621 0.0625(7) 1.0000 Uiso R . . . . .
H293 H 0.4067 0.8266 0.2816 0.0627(7) 1.0000 Uiso R . . . . .
H301 H 0.3434 0.8479 0.2013 0.0762(7) 1.0000 Uiso R . . . . .
H302 H 0.3729 0.8431 0.1429 0.0760(7) 1.0000 Uiso R . . . . .
H303 H 0.3951 0.8901 0.1829 0.0760(7) 1.0000 Uiso R . . . . .
H311 H 0.5031 0.8602 0.1741 0.0672(7) 1.0000 Uiso R . . . . .
H312 H 0.5223 0.7987 0.1830 0.0675(7) 1.0000 Uiso R . . . . .
H313 H 0.4826 0.8153 0.1313 0.0674(7) 1.0000 Uiso R . . . . .
H331 H 0.5337 0.6568 0.1301 0.0934(7) 1.0000 Uiso R . . . . .
H332 H 0.5288 0.6115 0.1766 0.0946(7) 1.0000 Uiso R . . . . .
H333 H 0.5402 0.5948 0.1152 0.0930(7) 1.0000 Uiso R . . . . .
H341 H 0.4571 0.6069 0.0481 0.1292(7) 1.0000 Uiso R . . . . .
H342 H 0.4516 0.6693 0.0634 0.1304(7) 1.0000 Uiso R . . . . .
H343 H 0.3936 0.6301 0.0657 0.1296(7) 1.0000 Uiso R . . . . .
H351 H 0.3886 0.5544 0.1297 0.0766(7) 1.0000 Uiso R . . . . .
H352 H 0.4551 0.5342 0.1151 0.0761(7) 1.0000 Uiso R . . . . .
H353 H 0.4377 0.5481 0.1765 0.0775(7) 1.0000 Uiso R . . . . .
H381 H 0.1260 0.6872 0.0762 0.0278(7) 1.0000 Uiso R . . . . .
H401 H 0.2568 0.5735 0.1082 0.0236(7) 1.0000 Uiso R . . . . .
H431 H 0.0878 0.7888 0.2196 0.0550(7) 1.0000 Uiso R . . . . .
H432 H 0.1370 0.7458 0.2402 0.0556(7) 1.0000 Uiso R . . . . .
H433 H 0.1497 0.7794 0.1864 0.0561(7) 1.0000 Uiso R . . . . .
H441 H 0.0627 0.6661 0.2408 0.0527(7) 1.0000 Uiso R . . . . .
H442 H 0.0118 0.7110 0.2250 0.0532(7) 1.0000 Uiso R . . . . .
H443 H 0.0207 0.6569 0.1901 0.0532(7) 1.0000 Uiso R . . . . .
H451 H 0.0806 0.7625 0.1071 0.0643(7) 1.0000 Uiso R . . . . .
H452 H 0.0334 0.7139 0.1079 0.0646(7) 1.0000 Uiso R . . . . .
H453 H 0.0219 0.7665 0.1439 0.0640(7) 1.0000 Uiso R . . . . .
H471 H 0.2397 0.6843 -0.0343 0.0891(7) 1.0000 Uiso R . . . . .
H472 H 0.2660 0.6954 0.0249 0.0894(7) 1.0000 Uiso R . . . . .
H473 H 0.1969 0.7124 0.0111 0.0899(7) 1.0000 Uiso R . . . . .
H481 H 0.1169 0.6419 -0.0025 0.0630(7) 1.0000 Uiso R . . . . .
H482 H 0.1356 0.5781 0.0020 0.0640(7) 1.0000 Uiso R . . . . .
H483 H 0.1589 0.6130 -0.0473 0.0625(7) 1.0000 Uiso R . . . . .
H491 H 0.2619 0.5869 -0.0311 0.1143(7) 1.0000 Uiso R . . . . .
H492 H 0.2944 0.5959 0.0264 0.1147(7) 1.0000 Uiso R . . . . .
H493 H 0.2415 0.5494 0.0193 0.1148(7) 1.0000 Uiso R . . . . .
H511 H 0.2052 0.4990 0.1514 0.0229(7) 1.0000 Uiso R . . . . .
H521 H 0.2359 0.4075 0.1476 0.0282(7) 1.0000 Uiso R . . . . .
H531 H 0.3125 0.3753 0.2064 0.0303(7) 1.0000 Uiso R . . . . .
H541 H 0.3556 0.4343 0.2699 0.0261(7) 1.0000 Uiso R . . . . .
H601 H 0.4782 0.6133 0.4455 0.0291(7) 1.0000 Uiso R . . . . .
H621 H 0.3168 0.6696 0.3856 0.0263(7) 1.0000 Uiso R . . . . .
H641 H 0.4945 0.5081 0.3013 0.0581(7) 1.0000 Uiso R . . . . .
H642 H 0.5579 0.4896 0.3268 0.0583(7) 1.0000 Uiso R . . . . .
H643 H 0.5433 0.5530 0.3165 0.0591(7) 1.0000 Uiso R . . . . .
H651 H 0.5038 0.4380 0.3998 0.0629(7) 1.0000 Uiso R . . . . .
H652 H 0.4412 0.4533 0.3724 0.0621(7) 1.0000 Uiso R . . . . .
H653 H 0.4524 0.4658 0.4347 0.0630(7) 1.0000 Uiso R . . . . .
H661 H 0.5681 0.5699 0.4147 0.0652(7) 1.0000 Uiso R . . . . .
H662 H 0.5807 0.5063 0.4219 0.0654(7) 1.0000 Uiso R . . . . .
H663 H 0.5329 0.5355 0.4596 0.0653(7) 1.0000 Uiso R . . . . .
H681 H 0.4468 0.7246 0.5264 0.0753(7) 1.0000 Uiso R . . . . .
H682 H 0.4565 0.6586 0.5192 0.0763(7) 1.0000 Uiso R . . . . .
H683 H 0.4881 0.7021 0.4781 0.0749(7) 1.0000 Uiso R . . . . .
H691 H 0.3442 0.6463 0.5180 0.0929(7) 1.0000 Uiso R . . . . .
H692 H 0.3380 0.7111 0.5289 0.0922(7) 1.0000 Uiso R . . . . .
H693 H 0.3029 0.6839 0.4802 0.0922(7) 1.0000 Uiso R . . . . .
H701 H 0.4233 0.7572 0.4145 0.0742(7) 1.0000 Uiso R . . . . .
H702 H 0.3510 0.7506 0.4180 0.0729(7) 1.0000 Uiso R . . . . .
H703 H 0.3865 0.7778 0.4660 0.0730(7) 1.0000 Uiso R . . . . .
H1011 H 0.7445 0.0260 0.0477 0.0307(7) 0.0671 Uiso R . . . . .
H1012 H 0.6882 0.0610 0.0660 0.0307(7) 0.0671 Uiso R . . . . .
H1013 H 0.6817 -0.0025 0.0580 0.0307(7) 0.0671 Uiso R . . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 1.8782(11) yes
Co1 . O3 . 1.8920(12) yes
Co1 . N1 . 1.9073(13) yes
Co1 . N2 . 1.9344(14) yes
Co1 . N3 . 1.9001(13) yes
Co1 . N4 . 1.9451(14) yes
O1 . C1 . 1.3248(19) yes
O2 . C21 . 1.3592(19) yes
O2 . C23 . 1.393(2) yes
O3 . C36 . 1.3222(19) yes
O4 . C56 . 1.363(2) yes
O4 . C58 . 1.3885(19) yes
N1 . C6 . 1.398(2) yes
N1 . C15 . 1.369(2) yes
N2 . C21 . 1.307(2) yes
N2 . C22 . 1.409(2) yes
N3 . C41 . 1.393(2) yes
N3 . C50 . 1.365(2) yes
N4 . C56 . 1.311(2) yes
N4 . C57 . 1.410(2) yes
N100 . C100 . 1.16(3) yes
C1 . C2 . 1.424(2) yes
C1 . C6 . 1.412(2) yes
C2 . C3 . 1.388(2) yes
C2 . C7 . 1.531(2) yes
C3 . C4 . 1.411(2) yes
C3 . H31 . 0.964 no
C4 . C5 . 1.378(2) yes
C4 . C11 . 1.539(2) yes
C5 . C6 . 1.404(2) yes
C5 . H51 . 0.962 no
C7 . C8 . 1.534(3) yes
C7 . C9 . 1.538(3) yes
C7 . C10 . 1.535(2) yes
C8 . H81 . 0.967 no
C8 . H82 . 0.970 no
C8 . H83 . 0.968 no
C9 . H91 . 0.970 no
C9 . H92 . 0.957 no
C9 . H93 . 0.977 no
C10 . H101 . 0.981 no
C10 . H102 . 0.987 no
C10 . H103 . 0.988 no
C11 . C12 . 1.540(3) yes
C11 . C13 . 1.529(3) yes
C11 . C14 . 1.513(3) yes
C12 . H121 . 0.988 no
C12 . H122 . 1.000 no
C12 . H123 . 0.980 no
C13 . H131 . 0.970 no
C13 . H132 . 0.966 no
C13 . H133 . 1.002 no
C14 . H141 . 0.978 no
C14 . H142 . 0.977 no
C14 . H143 . 0.996 no
C15 . C16 . 1.419(2) yes
C15 . C20 . 1.427(2) yes
C16 . C17 . 1.375(2) yes
C16 . H161 . 0.956 no
C17 . C18 . 1.395(3) yes
C17 . H171 . 0.947 no
C18 . C19 . 1.374(2) yes
C18 . H181 . 0.979 no
C19 . C20 . 1.403(2) yes
C19 . H191 . 0.954 no
C20 . C21 . 1.443(2) yes
C22 . C23 . 1.383(2) yes
C22 . C27 . 1.391(2) yes
C23 . C24 . 1.392(2) yes
C24 . C25 . 1.389(3) yes
C24 . C28 . 1.531(3) yes
C25 . C26 . 1.409(3) yes
C25 . H251 . 0.964 no
C26 . C27 . 1.387(2) yes
C26 . C32 . 1.534(2) yes
C27 . H271 . 0.968 no
C28 . C29 . 1.533(3) yes
C28 . C30 . 1.534(3) yes
C28 . C31 . 1.533(3) yes
C29 . H291 . 0.984 no
C29 . H292 . 0.985 no
C29 . H293 . 0.973 no
C30 . H301 . 0.982 no
C30 . H302 . 0.973 no
C30 . H303 . 0.967 no
C31 . H311 . 0.968 no
C31 . H312 . 0.980 no
C31 . H313 . 0.979 no
C32 . C33 . 1.527(3) yes
C32 . C34 . 1.525(3) yes
C32 . C35 . 1.519(3) yes
C33 . H331 . 0.959 no
C33 . H332 . 0.976 no
C33 . H333 . 0.964 no
C34 . H341 . 0.953 no
C34 . H342 . 0.961 no
C34 . H343 . 0.963 no
C35 . H351 . 0.972 no
C35 . H352 . 0.972 no
C35 . H353 . 0.994 no
C36 . C37 . 1.423(2) yes
C36 . C41 . 1.415(2) yes
C37 . C38 . 1.384(2) yes
C37 . C42 . 1.532(2) yes
C38 . C39 . 1.411(3) yes
C38 . H381 . 0.963 no
C39 . C40 . 1.377(2) yes
C39 . C46 . 1.541(2) yes
C40 . C41 . 1.404(2) yes
C40 . H401 . 0.960 no
C42 . C43 . 1.535(3) yes
C42 . C44 . 1.535(3) yes
C42 . C45 . 1.530(3) yes
C43 . H431 . 0.977 no
C43 . H432 . 0.967 no
C43 . H433 . 0.982 no
C44 . H441 . 0.980 no
C44 . H442 . 0.970 no
C44 . H443 . 0.967 no
C45 . H451 . 0.973 no
C45 . H452 . 0.961 no
C45 . H453 . 0.969 no
C46 . C47 . 1.531(3) yes
C46 . C48 . 1.526(3) yes
C46 . C49 . 1.525(3) yes
C47 . H471 . 0.982 no
C47 . H472 . 0.973 no
C47 . H473 . 0.984 no
C48 . H481 . 0.987 no
C48 . H482 . 0.972 no
C48 . H483 . 0.977 no
C49 . H491 . 0.984 no
C49 . H492 . 0.987 no
C49 . H493 . 0.990 no
C50 . C51 . 1.415(2) yes
C50 . C55 . 1.422(2) yes
C51 . C52 . 1.376(2) yes
C51 . H511 . 0.952 no
C52 . C53 . 1.392(3) yes
C52 . H521 . 0.973 no
C53 . C54 . 1.376(3) yes
C53 . H531 . 0.942 no
C54 . C55 . 1.403(2) yes
C54 . H541 . 0.962 no
C55 . C56 . 1.442(2) yes
C57 . C58 . 1.381(2) yes
C57 . C62 . 1.391(2) yes
C58 . C59 . 1.389(2) yes
C59 . C60 . 1.403(2) yes
C59 . C63 . 1.532(3) yes
C60 . C61 . 1.408(3) yes
C60 . H601 . 0.953 no
C61 . C62 . 1.392(3) yes
C61 . C67 . 1.544(3) yes
C62 . H621 . 0.955 no
C63 . C64 . 1.535(3) yes
C63 . C65 . 1.535(3) yes
C63 . C66 . 1.529(3) yes
C64 . H641 . 0.974 no
C64 . H642 . 0.982 no
C64 . H643 . 0.967 no
C65 . H651 . 0.961 no
C65 . H652 . 0.973 no
C65 . H653 . 0.975 no
C66 . H661 . 0.975 no
C66 . H662 . 0.966 no
C66 . H663 . 0.978 no
C67 . C68 . 1.535(3) yes
C67 . C69 . 1.543(3) yes
C67 . C70 . 1.530(3) yes
C68 . H681 . 0.973 no
C68 . H682 . 0.994 no
C68 . H683 . 0.973 no
C69 . H691 . 0.974 no
C69 . H692 . 0.966 no
C69 . H693 . 0.972 no
C70 . H701 . 0.979 no
C70 . H702 . 0.966 no
C70 . H703 . 0.967 no
C100 . C101 . 1.37(4) yes
C101 . H1011 . 0.956 no
C101 . H1012 . 0.956 no
C101 . H1013 . 0.955 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
O1 . Co1 . O3 . 93.51(5) yes
O1 . Co1 . N1 . 85.74(5) yes
O3 . Co1 . N1 . 88.13(5) yes
O1 . Co1 . N2 . 176.15(5) yes
O3 . Co1 . N2 . 89.24(6) yes
N1 . Co1 . N2 . 91.67(6) yes
O1 . Co1 . N3 . 87.73(5) yes
O3 . Co1 . N3 . 84.93(5) yes
N1 . Co1 . N3 . 170.16(6) yes
N2 . Co1 . N3 . 95.20(6) yes
O1 . Co1 . N4 . 89.29(5) yes
O3 . Co1 . N4 . 175.34(5) yes
N1 . Co1 . N4 . 95.79(6) yes
N2 . Co1 . N4 . 88.14(6) yes
N3 . Co1 . N4 . 91.48(6) yes
Co1 . O1 . C1 . 111.28(10) yes
C21 . O2 . C23 . 105.16(12) yes
Co1 . O3 . C36 . 110.75(10) yes
C56 . O4 . C58 . 105.07(13) yes
Co1 . N1 . C6 . 109.60(10) yes
Co1 . N1 . C15 . 122.93(11) yes
C6 . N1 . C15 . 123.16(14) yes
Co1 . N2 . C21 . 122.37(11) yes
Co1 . N2 . C22 . 131.45(11) yes
C21 . N2 . C22 . 106.11(14) yes
Co1 . N3 . C41 . 109.90(10) yes
Co1 . N3 . C50 . 123.84(11) yes
C41 . N3 . C50 . 123.20(14) yes
Co1 . N4 . C56 . 121.40(11) yes
Co1 . N4 . C57 . 132.38(11) yes
C56 . N4 . C57 . 105.80(14) yes
O1 . C1 . C2 . 122.53(14) yes
O1 . C1 . C6 . 117.47(14) yes
C2 . C1 . C6 . 119.98(14) yes
C1 . C2 . C3 . 116.49(15) yes
C1 . C2 . C7 . 120.13(14) yes
C3 . C2 . C7 . 123.38(15) yes
C2 . C3 . C4 . 124.26(15) yes
C2 . C3 . H31 . 117.8 no
C4 . C3 . H31 . 118.0 no
C3 . C4 . C5 . 118.17(15) yes
C3 . C4 . C11 . 119.63(15) yes
C5 . C4 . C11 . 122.19(16) yes
C4 . C5 . C6 . 120.21(15) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.4 no
C1 . C6 . C5 . 120.71(15) yes
C1 . C6 . N1 . 113.13(14) yes
C5 . C6 . N1 . 126.14(15) yes
C2 . C7 . C8 . 110.23(15) yes
C2 . C7 . C9 . 109.19(14) yes
C8 . C7 . C9 . 109.26(16) yes
C2 . C7 . C10 . 111.92(15) yes
C8 . C7 . C10 . 107.90(15) yes
C9 . C7 . C10 . 108.29(16) yes
C7 . C8 . H81 . 110.6 no
C7 . C8 . H82 . 111.3 no
H81 . C8 . H82 . 108.4 no
C7 . C8 . H83 . 109.7 no
H81 . C8 . H83 . 108.4 no
H82 . C8 . H83 . 108.4 no
C7 . C9 . H91 . 109.0 no
C7 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 107.9 no
C7 . C9 . H93 . 111.4 no
H91 . C9 . H93 . 108.5 no
H92 . C9 . H93 . 110.2 no
C7 . C10 . H101 . 109.8 no
C7 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C7 . C10 . H103 . 110.7 no
H101 . C10 . H103 . 108.4 no
H102 . C10 . H103 . 108.9 no
C4 . C11 . C12 . 109.40(16) yes
C4 . C11 . C13 . 109.34(16) yes
C12 . C11 . C13 . 108.0(2) yes
C4 . C11 . C14 . 112.64(15) yes
C12 . C11 . C14 . 106.99(17) yes
C13 . C11 . C14 . 110.3(2) yes
C11 . C12 . H121 . 108.7 no
C11 . C12 . H122 . 107.4 no
H121 . C12 . H122 . 110.3 no
C11 . C12 . H123 . 110.1 no
H121 . C12 . H123 . 110.1 no
H122 . C12 . H123 . 110.2 no
C11 . C13 . H131 . 108.4 no
C11 . C13 . H132 . 106.7 no
H131 . C13 . H132 . 111.9 no
C11 . C13 . H133 . 102.5 no
H131 . C13 . H133 . 114.3 no
H132 . C13 . H133 . 112.2 no
C11 . C14 . H141 . 109.8 no
C11 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 108.3 no
C11 . C14 . H143 . 110.4 no
H141 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 109.8 no
N1 . C15 . C16 . 123.32(15) yes
N1 . C15 . C20 . 120.55(14) yes
C16 . C15 . C20 . 116.10(14) yes
C15 . C16 . C17 . 121.61(16) yes
C15 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 121.44(16) yes
C16 . C17 . H171 . 118.5 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C19 . 118.73(16) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 120.8 no
C18 . C19 . C20 . 121.11(16) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 118.8 no
C15 . C20 . C19 . 120.90(15) yes
C15 . C20 . C21 . 120.49(14) yes
C19 . C20 . C21 . 118.58(15) yes
C20 . C21 . O2 . 118.21(14) yes
C20 . C21 . N2 . 128.27(15) yes
O2 . C21 . N2 . 113.52(14) yes
N2 . C22 . C23 . 107.39(14) yes
N2 . C22 . C27 . 131.61(15) yes
C23 . C22 . C27 . 121.00(15) yes
O2 . C23 . C22 . 107.82(14) yes
O2 . C23 . C24 . 127.90(15) yes
C22 . C23 . C24 . 124.28(16) yes
C23 . C24 . C25 . 113.16(16) yes
C23 . C24 . C28 . 122.14(16) yes
C25 . C24 . C28 . 124.69(16) yes
C24 . C25 . C26 . 124.65(16) yes
C24 . C25 . H251 . 118.0 no
C26 . C25 . H251 . 117.4 no
C25 . C26 . C27 . 119.57(16) yes
C25 . C26 . C32 . 119.13(16) yes
C27 . C26 . C32 . 121.28(16) yes
C22 . C27 . C26 . 117.33(16) yes
C22 . C27 . H271 . 121.2 no
C26 . C27 . H271 . 121.4 no
C24 . C28 . C29 . 109.22(16) yes
C24 . C28 . C30 . 109.41(17) yes
C29 . C28 . C30 . 109.56(18) yes
C24 . C28 . C31 . 111.11(16) yes
C29 . C28 . C31 . 108.25(18) yes
C30 . C28 . C31 . 109.27(18) yes
C28 . C29 . H291 . 109.0 no
C28 . C29 . H292 . 108.2 no
H291 . C29 . H292 . 110.7 no
C28 . C29 . H293 . 110.0 no
H291 . C29 . H293 . 109.6 no
H292 . C29 . H293 . 109.3 no
C28 . C30 . H301 . 109.8 no
C28 . C30 . H302 . 108.9 no
H301 . C30 . H302 . 109.3 no
C28 . C30 . H303 . 108.9 no
H301 . C30 . H303 . 109.7 no
H302 . C30 . H303 . 110.2 no
C28 . C31 . H311 . 108.6 no
C28 . C31 . H312 . 110.6 no
H311 . C31 . H312 . 107.1 no
C28 . C31 . H313 . 110.8 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 110.1 no
C26 . C32 . C33 . 110.55(17) yes
C26 . C32 . C34 . 108.26(18) yes
C33 . C32 . C34 . 110.7(2) yes
C26 . C32 . C35 . 111.93(16) yes
C33 . C32 . C35 . 107.20(19) yes
C34 . C32 . C35 . 108.2(2) yes
C32 . C33 . H331 . 107.5 no
C32 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 111.5 no
C32 . C33 . H333 . 108.4 no
H331 . C33 . H333 . 108.0 no
H332 . C33 . H333 . 111.4 no
C32 . C34 . H341 . 108.1 no
C32 . C34 . H342 . 109.6 no
H341 . C34 . H342 . 110.0 no
C32 . C34 . H343 . 108.4 no
H341 . C34 . H343 . 109.3 no
H342 . C34 . H343 . 111.4 no
C32 . C35 . H351 . 110.0 no
C32 . C35 . H352 . 109.3 no
H351 . C35 . H352 . 108.5 no
C32 . C35 . H353 . 110.5 no
H351 . C35 . H353 . 108.2 no
H352 . C35 . H353 . 110.3 no
O3 . C36 . C37 . 123.66(15) yes
O3 . C36 . C41 . 117.18(14) yes
C37 . C36 . C41 . 119.16(15) yes
C36 . C37 . C38 . 116.69(16) yes
C36 . C37 . C42 . 120.21(15) yes
C38 . C37 . C42 . 123.06(16) yes
C37 . C38 . C39 . 124.67(16) yes
C37 . C38 . H381 . 118.8 no
C39 . C38 . H381 . 116.6 no
C38 . C39 . C40 . 117.88(16) yes
C38 . C39 . C46 . 119.33(16) yes
C40 . C39 . C46 . 122.74(17) yes
C39 . C40 . C41 . 119.89(16) yes
C39 . C40 . H401 . 121.6 no
C41 . C40 . H401 . 118.4 no
C36 . C41 . C40 . 121.38(15) yes
C36 . C41 . N3 . 112.72(14) yes
C40 . C41 . N3 . 125.74(15) yes
C37 . C42 . C43 . 109.61(15) yes
C37 . C42 . C44 . 109.30(15) yes
C43 . C42 . C44 . 110.36(17) yes
C37 . C42 . C45 . 111.67(16) yes
C43 . C42 . C45 . 108.27(16) yes
C44 . C42 . C45 . 107.61(17) yes
C42 . C43 . H431 . 110.0 no
C42 . C43 . H432 . 108.6 no
H431 . C43 . H432 . 109.3 no
C42 . C43 . H433 . 109.4 no
H431 . C43 . H433 . 110.0 no
H432 . C43 . H433 . 109.6 no
C42 . C44 . H441 . 109.5 no
C42 . C44 . H442 . 108.4 no
H441 . C44 . H442 . 110.9 no
C42 . C44 . H443 . 109.6 no
H441 . C44 . H443 . 108.4 no
H442 . C44 . H443 . 110.0 no
C42 . C45 . H451 . 109.7 no
C42 . C45 . H452 . 110.9 no
H451 . C45 . H452 . 108.3 no
C42 . C45 . H453 . 109.1 no
H451 . C45 . H453 . 108.9 no
H452 . C45 . H453 . 109.8 no
C39 . C46 . C47 . 108.93(18) yes
C39 . C46 . C48 . 110.21(16) yes
C47 . C46 . C48 . 109.32(18) yes
C39 . C46 . C49 . 111.79(17) yes
C47 . C46 . C49 . 108.6(2) yes
C48 . C46 . C49 . 108.0(2) yes
C46 . C47 . H471 . 108.7 no
C46 . C47 . H472 . 109.1 no
H471 . C47 . H472 . 110.3 no
C46 . C47 . H473 . 107.6 no
H471 . C47 . H473 . 110.8 no
H472 . C47 . H473 . 110.2 no
C46 . C48 . H481 . 110.9 no
C46 . C48 . H482 . 108.8 no
H481 . C48 . H482 . 110.1 no
C46 . C48 . H483 . 108.8 no
H481 . C48 . H483 . 109.9 no
H482 . C48 . H483 . 108.2 no
C46 . C49 . H491 . 108.0 no
C46 . C49 . H492 . 109.3 no
H491 . C49 . H492 . 110.0 no
C46 . C49 . H493 . 109.1 no
H491 . C49 . H493 . 109.6 no
H492 . C49 . H493 . 110.7 no
N3 . C50 . C51 . 123.32(15) yes
N3 . C50 . C55 . 119.85(14) yes
C51 . C50 . C55 . 116.80(15) yes
C50 . C51 . C52 . 121.23(17) yes
C50 . C51 . H511 . 119.0 no
C52 . C51 . H511 . 119.8 no
C51 . C52 . C53 . 121.33(16) yes
C51 . C52 . H521 . 119.0 no
C53 . C52 . H521 . 119.6 no
C52 . C53 . C54 . 119.09(16) yes
C52 . C53 . H531 . 121.1 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 120.76(17) yes
C53 . C54 . H541 . 120.6 no
C55 . C54 . H541 . 118.7 no
C50 . C55 . C54 . 120.68(15) yes
C50 . C55 . C56 . 120.22(14) yes
C54 . C55 . C56 . 119.10(16) yes
C55 . C56 . O4 . 117.62(14) yes
C55 . C56 . N4 . 128.85(15) yes
O4 . C56 . N4 . 113.53(14) yes
N4 . C57 . C58 . 107.54(14) yes
N4 . C57 . C62 . 131.73(16) yes
C58 . C57 . C62 . 120.70(16) yes
O4 . C58 . C57 . 108.05(15) yes
O4 . C58 . C59 . 126.99(16) yes
C57 . C58 . C59 . 124.95(16) yes
C58 . C59 . C60 . 112.85(16) yes
C58 . C59 . C63 . 122.20(16) yes
C60 . C59 . C63 . 124.95(16) yes
C59 . C60 . C61 . 124.35(17) yes
C59 . C60 . H601 . 118.2 no
C61 . C60 . H601 . 117.4 no
C60 . C61 . C62 . 119.60(16) yes
C60 . C61 . C67 . 121.97(17) yes
C62 . C61 . C67 . 118.39(17) yes
C61 . C62 . C57 . 117.50(17) yes
C61 . C62 . H621 . 122.3 no
C57 . C62 . H621 . 120.2 no
C59 . C63 . C64 . 109.88(16) yes
C59 . C63 . C65 . 108.68(16) yes
C64 . C63 . C65 . 110.28(17) yes
C59 . C63 . C66 . 111.41(16) yes
C64 . C63 . C66 . 107.94(18) yes
C65 . C63 . C66 . 108.64(17) yes
C63 . C64 . H641 . 109.8 no
C63 . C64 . H642 . 108.6 no
H641 . C64 . H642 . 108.9 no
C63 . C64 . H643 . 111.9 no
H641 . C64 . H643 . 108.1 no
H642 . C64 . H643 . 109.4 no
C63 . C65 . H651 . 107.9 no
C63 . C65 . H652 . 109.5 no
H651 . C65 . H652 . 109.4 no
C63 . C65 . H653 . 110.8 no
H651 . C65 . H653 . 108.8 no
H652 . C65 . H653 . 110.4 no
C63 . C66 . H661 . 111.2 no
C63 . C66 . H662 . 110.0 no
H661 . C66 . H662 . 108.6 no
C63 . C66 . H663 . 109.3 no
H661 . C66 . H663 . 109.4 no
H662 . C66 . H663 . 108.2 no
C61 . C67 . C68 . 112.58(17) yes
C61 . C67 . C69 . 107.64(17) yes
C68 . C67 . C69 . 108.0(2) yes
C61 . C67 . C70 . 110.32(18) yes
C68 . C67 . C70 . 108.59(19) yes
C69 . C67 . C70 . 109.6(2) yes
C67 . C68 . H681 . 106.1 no
C67 . C68 . H682 . 108.4 no
H681 . C68 . H682 . 111.4 no
C67 . C68 . H683 . 108.5 no
H681 . C68 . H683 . 110.7 no
H682 . C68 . H683 . 111.5 no
C67 . C69 . H691 . 108.9 no
C67 . C69 . H692 . 108.7 no
H691 . C69 . H692 . 111.3 no
C67 . C69 . H693 . 108.9 no
H691 . C69 . H693 . 109.8 no
H692 . C69 . H693 . 109.2 no
C67 . C70 . H701 . 110.4 no
C67 . C70 . H702 . 109.2 no
H701 . C70 . H702 . 109.9 no
C67 . C70 . H703 . 108.4 no
H701 . C70 . H703 . 110.1 no
H702 . C70 . H703 . 108.7 no
N100 . C100 . C101 . 177(3) yes
C100 . C101 . H1011 . 110.5 no
C100 . C101 . H1012 . 106.7 no
H1011 . C101 . H1012 . 109.6 no
C100 . C101 . H1013 . 111.2 no
H1011 . C101 . H1013 . 109.3 no
H1012 . C101 . H1013 . 109.5 no
####################################################################### 
# 
# 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_VOBISacac
_audit_block_doi                 10.5517/ccdc.csd.cc21mfvz
_database_code_depnum_ccdc_archive 'CCDC 1895521'
loop_
_audit_author_name
_audit_author_address
'Tim Storr'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C41 H52.50 N2.50 O5 V'
_chemical_formula_moiety         'C41 H52.50 N2.50 O5 V'
_chemical_formula_weight         711.29
#=============================================================
# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

#------------------------------------------------
_cell_length_a                   18.8902(6)
_cell_length_b                   12.6478(4)
_cell_length_c                   34.8696(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.6570(17)
_cell_angle_gamma                90
_cell_volume                     8327.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      11.93
_cell_measurement_theta_max      68.35
_cell_measurement_temperature    296(2)

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_size_min          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_max          0

_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             3032
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_type   None

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       ?
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_number            39234
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_theta_min         11.858
_diffrn_reflns_theta_max         68.562
_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       39


#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 

# The values computed from all data  
_reflns_number_total             14515
_refine_ls_R_factor_all          0.0560
_refine_ls_wR_factor_ref         0.1238

# The values computed with a 2 sigma cutoff - a la SHELX  
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_number_gt                11538
_refine_ls_number_reflns         14515
_refine_ls_number_parameters     1045
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.1151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+1.0451P] where P=(Fo²+2Fc²)/3'

_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.300

_reflns_limit_h_min              -22
_reflns_limit_h_max              22
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_reflns_limit_l_min              -42
_reflns_limit_l_max              39



#---------------------------------------------------------
_chemical_name_systematic        
; 
;
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' 
_refine_ls_matrix_type           full

# choose from 'heavy, direct, difmap, geom' 
_atom_sites_solution_primary     direct

# _atom_sites_solution_secondary difmap 
_atom_sites_solution_hydrogens   geom

# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' 
_refine_ls_hydrogen_treatment    constr

# none if no extinction, 
_refine_ls_extinction_method     None


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16877(2) 0.12752(2) 0.31488(2) 0.04163(9) Uani 1 1 d . U . . .
V2 V 0.31971(2) 0.63601(3) 0.55748(2) 0.05052(10) Uani 1 1 d . U . . .
O1 O 0.23527(7) 0.19004(11) 0.29898(4) 0.0525(3) Uani 1 1 d . U . . .
O2 O 0.39583(9) 0.68782(13) 0.55241(5) 0.0687(4) Uani 1 1 d . U . . .
O3 O 0.09687(7) 0.11545(10) 0.27488(4) 0.0481(3) Uani 1 1 d . U . . .
O4 O 0.29496(8) 0.64616(12) 0.61074(4) 0.0581(4) Uani 1 1 d . U . . .
O5 O 0.12493(7) 0.26221(11) 0.33336(4) 0.0545(3) Uani 1 1 d . U . . .
O6 O 0.08620(7) 0.05827(11) 0.34979(4) 0.0529(3) Uani 1 1 d . U . . .
O7 O 0.31999(7) 0.01732(11) 0.39647(4) 0.0501(3) Uani 1 1 d . U . . .
O8 O 0.26989(9) 0.77485(12) 0.54620(5) 0.0664(4) Uani 1 1 d . U . . .
O9 O 0.21151(8) 0.57738(11) 0.55028(4) 0.0553(3) Uani 1 1 d . U . . .
O10 O 0.36499(8) 0.46785(12) 0.45528(4) 0.0574(4) Uani 1 1 d . U . . .
N1 N 0.19127(8) -0.01460(12) 0.29723(4) 0.0442(3) Uani 1 1 d . U . . .
N2 N 0.34540(9) 0.49370(14) 0.57335(5) 0.0505(4) Uani 1 1 d . U . . .
N3 N 0.22594(8) 0.08591(12) 0.36566(4) 0.0441(3) Uani 1 1 d . U . . .
N4 N 0.32209(9) 0.57079(13) 0.50109(5) 0.0512(4) Uani 1 1 d . U . . .
N500 N 0.5460(3) -0.0628(5) 0.3713(2) 0.222(3) Uani 1 1 d . U . . .
C1 C 0.08117(10) 0.01569(16) 0.26731(5) 0.0466(4) Uani 1 1 d . U . . .
C2 C 0.01848(11) -0.01819(17) 0.24771(6) 0.0537(5) Uani 1 1 d . U . . .
C3 C 0.01250(12) -0.12486(18) 0.24081(7) 0.0615(6) Uani 1 1 d . U . . .
H3 H -0.0281 -0.1481 0.2276 0.074 Uiso 1 1 calc R U . . .
C4 C 0.06285(11) -0.20190(17) 0.25212(6) 0.0558(5) Uani 1 1 d . U . . .
C5 C 0.12310(11) -0.16834(16) 0.27150(6) 0.0509(5) Uani 1 1 d . U . . .
H5 H 0.1571 -0.2172 0.2797 0.061 Uiso 1 1 calc R U . . .
C6 C 0.13336(10) -0.06104(15) 0.27897(5) 0.0450(4) Uani 1 1 d . U . . .
C7 C 0.25825(10) -0.06143(15) 0.29952(6) 0.0464(4) Uani 1 1 d . U . . .
C8 C 0.28364(12) -0.12742(17) 0.27079(6) 0.0571(5) Uani 1 1 d . U . . .
H8 H 0.2548 -0.1430 0.2495 0.069 Uiso 1 1 calc R U . . .
C9 C 0.35083(13) -0.1695(2) 0.27373(8) 0.0729(7) Uani 1 1 d . U . . .
H9 H 0.3666 -0.2138 0.2545 0.088 Uiso 1 1 calc R U . . .
C10 C 0.39495(13) -0.1468(2) 0.30485(8) 0.0770(8) Uani 1 1 d . U . . .
H10 H 0.4403 -0.1754 0.3065 0.092 Uiso 1 1 calc R U . . .
C11 C 0.37185(12) -0.08194(19) 0.33339(7) 0.0628(6) Uani 1 1 d . U . . .
H11 H 0.4016 -0.0672 0.3544 0.075 Uiso 1 1 calc R U . . .
C12 C 0.30409(10) -0.03782(15) 0.33118(6) 0.0487(5) Uani 1 1 d . U . . .
C13 C 0.28126(10) 0.02502(15) 0.36320(6) 0.0455(4) Uani 1 1 d . U . . .
C14 C 0.28402(10) 0.07764(14) 0.42264(6) 0.0456(4) Uani 1 1 d . U . . .
C15 C 0.22480(10) 0.11905(14) 0.40415(5) 0.0439(4) Uani 1 1 d . U . . .
C16 C 0.17747(11) 0.18104(16) 0.42353(6) 0.0507(5) Uani 1 1 d . U . . .
H16 H 0.1372 0.2085 0.4112 0.061 Uiso 1 1 calc R U . . .
C17 C 0.19214(12) 0.20092(17) 0.46201(6) 0.0553(5) Uani 1 1 d . U . . .
C18 C 0.25407(12) 0.15928(17) 0.47933(6) 0.0558(5) Uani 1 1 d . U . . .
H18 H 0.2631 0.1746 0.5051 0.067 Uiso 1 1 calc R U . . .
C19 C 0.30277(11) 0.09700(16) 0.46076(6) 0.0499(5) Uani 1 1 d . U . . .
C20 C 0.27828(11) 0.55174(18) 0.62396(6) 0.0530(5) Uani 1 1 d . U . . .
C21 C 0.23756(11) 0.5337(2) 0.65722(6) 0.0601(6) Uani 1 1 d . U . . .
C22 C 0.22346(13) 0.4303(2) 0.66579(6) 0.0676(6) Uani 1 1 d . U . . .
H22 H 0.1963 0.4173 0.6871 0.081 Uiso 1 1 calc R U . . .
C23 C 0.24672(13) 0.3416(2) 0.64492(6) 0.0648(6) Uani 1 1 d . U . . .
C24 C 0.28878(12) 0.35974(18) 0.61434(6) 0.0563(5) Uani 1 1 d . U . . .
H24 H 0.3063 0.3031 0.6005 0.068 Uiso 1 1 calc R U . . .
C25 C 0.30545(10) 0.46284(18) 0.60393(6) 0.0508(5) Uani 1 1 d . U . . .
C26 C 0.39901(10) 0.43088(16) 0.55856(6) 0.0505(5) Uani 1 1 d . U . . .
C27 C 0.44239(12) 0.36743(18) 0.58202(7) 0.0610(5) Uani 1 1 d . U . . .
H27 H 0.4337 0.3623 0.6081 0.073 Uiso 1 1 calc R U . . .
C28 C 0.49814(12) 0.3121(2) 0.56692(8) 0.0691(6) Uani 1 1 d . U . . .
H28 H 0.5272 0.2711 0.5830 0.083 Uiso 1 1 calc R U . . .
C29 C 0.51112(12) 0.31724(18) 0.52809(8) 0.0667(6) Uani 1 1 d . U . . .
H29 H 0.5489 0.2801 0.5182 0.080 Uiso 1 1 calc R U . . .
C30 C 0.46843(12) 0.37678(17) 0.50441(7) 0.0592(5) Uani 1 1 d . U . . .
H30 H 0.4769 0.3787 0.4783 0.071 Uiso 1 1 calc R U . . .
C31 C 0.41195(11) 0.43512(16) 0.51893(6) 0.0506(5) Uani 1 1 d . U . . .
C32 C 0.36596(11) 0.49481(16) 0.49315(6) 0.0509(5) Uani 1 1 d . U . . .
C33 C 0.31402(12) 0.53240(17) 0.43806(6) 0.0563(5) Uani 1 1 d . U . . .
C34 C 0.29146(14) 0.53506(19) 0.39963(6) 0.0647(6) Uani 1 1 d . U . . .
C35 C 0.23688(16) 0.6061(2) 0.39287(7) 0.0703(6) Uani 1 1 d . U . . .
H35 H 0.2189 0.6114 0.3678 0.084 Uiso 1 1 calc R U . . .
C36 C 0.20622(14) 0.67088(19) 0.42056(7) 0.0665(6) Uani 1 1 d . U . . .
C37 C 0.23207(13) 0.66588(18) 0.45816(6) 0.0619(6) Uani 1 1 d . U . . .
H37 H 0.2134 0.7082 0.4772 0.074 Uiso 1 1 calc R U . . .
C38 C 0.28652(12) 0.59579(17) 0.46625(6) 0.0544(5) Uani 1 1 d . U . . .
C39 C -0.04088(12) 0.05915(18) 0.23589(7) 0.0625(6) Uani 1 1 d . U . . .
C43 C 0.04990(14) -0.31770(19) 0.24206(8) 0.0704(6) Uani 1 1 d . U . . .
C44 C 0.0488(2) -0.3292(3) 0.19839(10) 0.1165(12) Uani 1 1 d . U . . .
H44A H 0.0395 -0.4015 0.1916 0.175 Uiso 1 1 calc R U . . .
H44B H 0.0939 -0.3085 0.1888 0.175 Uiso 1 1 calc R U . . .
H44C H 0.0124 -0.2849 0.1873 0.175 Uiso 1 1 calc R U . . .
C45 C -0.0201(2) -0.3545(3) 0.25860(17) 0.1457(19) Uani 1 1 d . U . . .
H45A H -0.0192 -0.3422 0.2858 0.219 Uiso 1 1 calc R U . . .
H45B H -0.0264 -0.4286 0.2537 0.219 Uiso 1 1 calc R U . . .
H45C H -0.0585 -0.3157 0.2468 0.219 Uiso 1 1 calc R U . . .
C46 C 0.10893(17) -0.3900(2) 0.25793(10) 0.0869(8) Uani 1 1 d . U . . .
H46A H 0.1126 -0.3828 0.2853 0.130 Uiso 1 1 calc R U . . .
H46B H 0.1531 -0.3705 0.2470 0.130 Uiso 1 1 calc R U . . .
H46C H 0.0981 -0.4621 0.2515 0.130 Uiso 1 1 calc R U . . .
C47 C 0.37195(12) 0.05610(19) 0.47897(7) 0.0613(6) Uani 1 1 d . U . . .
C48 C 0.43337(13) 0.1023(3) 0.45663(8) 0.0831(8) Uani 1 1 d . U . . .
H48A H 0.4775 0.0802 0.4684 0.125 Uiso 1 1 calc R U . . .
H48B H 0.4306 0.1781 0.4569 0.125 Uiso 1 1 calc R U . . .
H48C H 0.4305 0.0775 0.4306 0.125 Uiso 1 1 calc R U . . .
C49 C 0.37341(16) -0.0644(2) 0.47714(9) 0.0857(9) Uani 1 1 d . U . . .
H49A H 0.3332 -0.0924 0.4900 0.128 Uiso 1 1 calc R U . . .
H49B H 0.4162 -0.0900 0.4894 0.128 Uiso 1 1 calc R U . . .
H49C H 0.3717 -0.0867 0.4508 0.128 Uiso 1 1 calc R U . . .
C50 C 0.38029(15) 0.0913(2) 0.52095(7) 0.0805(8) Uani 1 1 d . U . . .
H50A H 0.4246 0.0657 0.5315 0.121 Uiso 1 1 calc R U . . .
H50B H 0.3421 0.0630 0.5354 0.121 Uiso 1 1 calc R U . . .
H50C H 0.3795 0.1671 0.5222 0.121 Uiso 1 1 calc R U . . .
C51 C 0.14123(16) 0.2687(2) 0.48468(7) 0.0788(8) Uani 1 1 d . U . . .
C55 C 0.20915(14) 0.6271(2) 0.68011(7) 0.0748(7) Uani 1 1 d . U . . .
C56 C 0.26942(17) 0.6987(3) 0.69436(9) 0.0936(9) Uani 1 1 d . U . . .
H56A H 0.3008 0.6594 0.7112 0.140 Uiso 1 1 calc R U . . .
H56B H 0.2503 0.7576 0.7080 0.140 Uiso 1 1 calc R U . . .
H56C H 0.2951 0.7241 0.6729 0.140 Uiso 1 1 calc R U . . .
C57 C 0.15968(18) 0.6938(3) 0.65427(9) 0.1158(14) Uani 1 1 d . U . . .
H57A H 0.1398 0.7500 0.6690 0.174 Uiso 1 1 calc R U . . .
H57B H 0.1222 0.6500 0.6439 0.174 Uiso 1 1 calc R U . . .
H57C H 0.1860 0.7231 0.6336 0.174 Uiso 1 1 calc R U . . .
C58 C 0.1684(2) 0.5897(3) 0.71499(9) 0.1206(13) Uani 1 1 d . U . . .
H58A H 0.1548 0.6498 0.7299 0.181 Uiso 1 1 calc R U . . .
H58B H 0.1982 0.5441 0.7305 0.181 Uiso 1 1 calc R U . . .
H58C H 0.1269 0.5517 0.7065 0.181 Uiso 1 1 calc R U . . .
C59 C 0.22425(19) 0.2301(3) 0.65647(8) 0.0896(9) Uani 1 1 d . U . . .
C63 C 0.32332(16) 0.4644(2) 0.36898(7) 0.0784(8) Uani 1 1 d . U . . .
C64 C 0.2927(3) 0.4881(4) 0.32879(9) 0.1444(16) Uani 1 1 d . U . . .
H64A H 0.2977 0.5621 0.3234 0.217 Uiso 1 1 calc R U . . .
H64B H 0.2434 0.4693 0.3275 0.217 Uiso 1 1 calc R U . . .
H64C H 0.3177 0.4477 0.3102 0.217 Uiso 1 1 calc R U . . .
C65 C 0.3074(2) 0.3488(3) 0.37837(11) 0.1175(13) Uani 1 1 d . U . . .
H65A H 0.3251 0.3329 0.4038 0.176 Uiso 1 1 calc R U . . .
H65B H 0.3300 0.3037 0.3603 0.176 Uiso 1 1 calc R U . . .
H65C H 0.2572 0.3374 0.3769 0.176 Uiso 1 1 calc R U . . .
C66 C 0.4031(2) 0.4811(4) 0.36878(11) 0.1368(17) Uani 1 1 d . U . . .
H66A H 0.4233 0.4643 0.3936 0.205 Uiso 1 1 calc R U . . .
H66B H 0.4130 0.5536 0.3628 0.205 Uiso 1 1 calc R U . . .
H66C H 0.4232 0.4360 0.3498 0.205 Uiso 1 1 calc R U . . .
C67 C 0.14471(18) 0.7452(2) 0.41006(8) 0.0812(8) Uani 1 1 d . U . . .
C71 C 0.04969(17) 0.4010(2) 0.34965(10) 0.0939(9) Uani 1 1 d . U . . .
H71A H 0.0883 0.4376 0.3623 0.141 Uiso 1 1 calc R U . . .
H71B H 0.0072 0.4121 0.3636 0.141 Uiso 1 1 calc R U . . .
H71C H 0.0431 0.4276 0.3240 0.141 Uiso 1 1 calc R U . . .
C72 C 0.06597(11) 0.28473(17) 0.34825(7) 0.0574(5) Uani 1 1 d . U . . .
C73 C 0.02009(12) 0.21120(19) 0.36297(7) 0.0638(6) Uani 1 1 d . U . . .
H73 H -0.0218 0.2357 0.3732 0.077 Uiso 1 1 calc R U . . .
C74 C 0.03256(11) 0.10225(19) 0.36351(6) 0.0567(5) Uani 1 1 d . U . . .
C75 C -0.02041(16) 0.0303(3) 0.38184(10) 0.0952(9) Uani 1 1 d . U . . .
H75A H -0.0656 0.0649 0.3822 0.143 Uiso 1 1 calc R U . . .
H75B H -0.0047 0.0143 0.4076 0.143 Uiso 1 1 calc R U . . .
H75C H -0.0246 -0.0340 0.3673 0.143 Uiso 1 1 calc R U . . .
C76 C 0.1934(2) 0.9226(2) 0.54563(11) 0.1053(11) Uani 1 1 d . U . . .
H76A H 0.2159 0.9559 0.5675 0.158 Uiso 1 1 calc R U . . .
H76B H 0.1436 0.9372 0.5454 0.158 Uiso 1 1 calc R U . . .
H76C H 0.2135 0.9495 0.5226 0.158 Uiso 1 1 calc R U . . .
C77 C 0.20516(15) 0.8044(2) 0.54784(7) 0.0699(6) Uani 1 1 d . U . . .
C78 C 0.14837(14) 0.7374(2) 0.55099(7) 0.0696(6) Uani 1 1 d . U . . .
H78 H 0.1035 0.7671 0.5525 0.083 Uiso 1 1 calc R U . . .
C79 C 0.15402(12) 0.62702(19) 0.55200(6) 0.0593(5) Uani 1 1 d . U . . .
C80 C 0.08776(14) 0.5619(2) 0.55549(10) 0.0923(9) Uani 1 1 d . U . . .
H80A H 0.0517 0.6039 0.5670 0.138 Uiso 1 1 calc R U . . .
H80B H 0.0978 0.5012 0.5713 0.138 Uiso 1 1 calc R U . . .
H80C H 0.0716 0.5392 0.5305 0.138 Uiso 1 1 calc R U . . .
C500 C 0.5712(3) 0.0165(5) 0.37817(16) 0.1505(19) Uani 1 1 d . U . . .
C501 C 0.6022(4) 0.1152(5) 0.38644(19) 0.200(3) Uani 1 1 d . U . . .
H50D H 0.6089 0.1228 0.4137 0.300 Uiso 1 1 calc R U . . .
H50E H 0.5718 0.1705 0.3768 0.300 Uiso 1 1 calc R U . . .
H50F H 0.6473 0.1198 0.3744 0.300 Uiso 1 1 calc R U . . .
C40 C -0.0703(3) 0.1051(6) 0.27176(16) 0.114(3) Uani 0.728(9) 1 d . U P A 1
H40A H -0.0337 0.1429 0.2856 0.171 Uiso 0.728(9) 1 calc R U P A 1
H40B H -0.0877 0.0491 0.2875 0.171 Uiso 0.728(9) 1 calc R U P A 1
H40C H -0.1084 0.1526 0.2651 0.171 Uiso 0.728(9) 1 calc R U P A 1
C41 C -0.1008(3) 0.0044(4) 0.2140(3) 0.125(3) Uani 0.728(9) 1 d . U P A 1
H41A H -0.1364 0.0554 0.2066 0.188 Uiso 0.728(9) 1 calc R U P A 1
H41B H -0.1213 -0.0486 0.2299 0.188 Uiso 0.728(9) 1 calc R U P A 1
H41C H -0.0828 -0.0283 0.1914 0.188 Uiso 0.728(9) 1 calc R U P A 1
C42 C -0.0102(2) 0.1430(4) 0.21025(19) 0.0937(19) Uani 0.728(9) 1 d . U P A 1
H42A H 0.0277 0.1788 0.2238 0.141 Uiso 0.728(9) 1 calc R U P A 1
H42B H -0.0464 0.1930 0.2031 0.141 Uiso 0.728(9) 1 calc R U P A 1
H42C H 0.0076 0.1103 0.1876 0.141 Uiso 0.728(9) 1 calc R U P A 1
C52 C 0.1319(5) 0.3771(5) 0.4654(2) 0.115(2) Uani 0.759(14) 1 d . U P B 1
H52A H 0.0947 0.4152 0.4775 0.173 Uiso 0.759(14) 1 calc R U P B 1
H52B H 0.1198 0.3676 0.4387 0.173 Uiso 0.759(14) 1 calc R U P B 1
H52C H 0.1753 0.4162 0.4680 0.173 Uiso 0.759(14) 1 calc R U P B 1
C53 C 0.0667(3) 0.2131(7) 0.4821(2) 0.127(3) Uani 0.759(14) 1 d . U P B 1
H53A H 0.0340 0.2510 0.4976 0.190 Uiso 0.759(14) 1 calc R U P B 1
H53B H 0.0710 0.1417 0.4912 0.190 Uiso 0.759(14) 1 calc R U P B 1
H53C H 0.0496 0.2127 0.4559 0.190 Uiso 0.759(14) 1 calc R U P B 1
C54 C 0.1591(5) 0.2784(7) 0.52658(13) 0.134(4) Uani 0.759(14) 1 d . U P B 1
H54A H 0.1727 0.2105 0.5366 0.201 Uiso 0.759(14) 1 calc R U P B 1
H54B H 0.1185 0.3037 0.5397 0.201 Uiso 0.759(14) 1 calc R U P B 1
H54C H 0.1976 0.3272 0.5303 0.201 Uiso 0.759(14) 1 calc R U P B 1
C60 C 0.2498(5) 0.1478(6) 0.6295(3) 0.117(3) Uani 0.721(13) 1 d . U P C 1
H60A H 0.2317 0.0800 0.6368 0.176 Uiso 0.721(13) 1 calc R U P C 1
H60B H 0.3006 0.1460 0.6306 0.176 Uiso 0.721(13) 1 calc R U P C 1
H60C H 0.2335 0.1643 0.6039 0.176 Uiso 0.721(13) 1 calc R U P C 1
C61 C 0.2421(7) 0.2121(6) 0.69721(17) 0.161(5) Uani 0.721(13) 1 d . U P C 1
H61A H 0.2301 0.1409 0.7040 0.242 Uiso 0.721(13) 1 calc R U P C 1
H61B H 0.2159 0.2605 0.7126 0.242 Uiso 0.721(13) 1 calc R U P C 1
H61C H 0.2919 0.2232 0.7017 0.242 Uiso 0.721(13) 1 calc R U P C 1
C62 C 0.1385(3) 0.2300(6) 0.6502(3) 0.144(3) Uani 0.721(13) 1 d . U P C 1
H62A H 0.1188 0.2891 0.6635 0.216 Uiso 0.721(13) 1 calc R U P C 1
H62B H 0.1195 0.1655 0.6602 0.216 Uiso 0.721(13) 1 calc R U P C 1
H62C H 0.1267 0.2353 0.6234 0.216 Uiso 0.721(13) 1 calc R U P C 1
C68 C 0.1613(7) 0.8542(6) 0.4265(5) 0.143(5) Uani 0.619(18) 1 d . U P D 1
H68A H 0.1621 0.8507 0.4541 0.215 Uiso 0.619(18) 1 calc R U P D 1
H68B H 0.1256 0.9034 0.4179 0.215 Uiso 0.619(18) 1 calc R U P D 1
H68C H 0.2067 0.8771 0.4180 0.215 Uiso 0.619(18) 1 calc R U P D 1
C69 C 0.0784(4) 0.6999(8) 0.4278(4) 0.126(4) Uani 0.619(18) 1 d . U P D 1
H69A H 0.0381 0.7418 0.4200 0.190 Uiso 0.619(18) 1 calc R U P D 1
H69B H 0.0838 0.7009 0.4552 0.190 Uiso 0.619(18) 1 calc R U P D 1
H69C H 0.0715 0.6284 0.4192 0.190 Uiso 0.619(18) 1 calc R U P D 1
C70 C 0.1315(7) 0.7588(12) 0.3672(2) 0.150(6) Uani 0.619(18) 1 d . U P D 1
H70A H 0.1071 0.8243 0.3624 0.224 Uiso 0.619(18) 1 calc R U P D 1
H70B H 0.1032 0.7012 0.3575 0.224 Uiso 0.619(18) 1 calc R U P D 1
H70C H 0.1760 0.7597 0.3545 0.224 Uiso 0.619(18) 1 calc R U P D 1
C40A C -0.0308(7) 0.1809(10) 0.2450(8) 0.132(9) Uani 0.272(9) 1 d . U P A 2
H40D H -0.0182 0.1897 0.2717 0.197 Uiso 0.272(9) 1 calc R U P A 2
H40E H -0.0742 0.2178 0.2393 0.197 Uiso 0.272(9) 1 calc R U P A 2
H40F H 0.0061 0.2090 0.2297 0.197 Uiso 0.272(9) 1 calc R U P A 2
C41A C -0.0666(9) 0.039(2) 0.1942(3) 0.126(8) Uani 0.272(9) 1 d . U P A 2
H41D H -0.0751 -0.0352 0.1906 0.189 Uiso 0.272(9) 1 calc R U P A 2
H41E H -0.0310 0.0621 0.1770 0.189 Uiso 0.272(9) 1 calc R U P A 2
H41F H -0.1096 0.0774 0.1891 0.189 Uiso 0.272(9) 1 calc R U P A 2
C42A C -0.1074(7) 0.0375(12) 0.2617(4) 0.091(4) Uani 0.272(9) 1 d . U P A 2
H42D H -0.0989 0.0672 0.2868 0.137 Uiso 0.272(9) 1 calc R U P A 2
H42E H -0.1148 -0.0373 0.2640 0.137 Uiso 0.272(9) 1 calc R U P A 2
H42F H -0.1488 0.0696 0.2501 0.137 Uiso 0.272(9) 1 calc R U P A 2
C52A C 0.1949(10) 0.349(3) 0.5077(13) 0.210(19) Uani 0.241(14) 1 d . U P B 2
H52D H 0.1684 0.3932 0.5244 0.315 Uiso 0.241(14) 1 calc R U P B 2
H52E H 0.2191 0.3921 0.4896 0.315 Uiso 0.241(14) 1 calc R U P B 2
H52F H 0.2289 0.3087 0.5226 0.315 Uiso 0.241(14) 1 calc R U P B 2
C53A C 0.092(2) 0.322(3) 0.4640(8) 0.187(19) Uani 0.241(14) 1 d . U P B 2
H53D H 0.0665 0.3682 0.4806 0.280 Uiso 0.241(14) 1 calc R U P B 2
H53E H 0.0596 0.2732 0.4519 0.280 Uiso 0.241(14) 1 calc R U P B 2
H53F H 0.1146 0.3634 0.4447 0.280 Uiso 0.241(14) 1 calc R U P B 2
C54A C 0.113(2) 0.201(2) 0.5142(12) 0.20(2) Uani 0.241(14) 1 d . U P B 2
H54D H 0.0826 0.2420 0.5301 0.293 Uiso 0.241(14) 1 calc R U P B 2
H54E H 0.1515 0.1729 0.5297 0.293 Uiso 0.241(14) 1 calc R U P B 2
H54F H 0.0867 0.1445 0.5025 0.293 Uiso 0.241(14) 1 calc R U P B 2
C60A C 0.3023(14) 0.1795(15) 0.6792(10) 0.169(12) Uani 0.279(13) 1 d . U P C 2
H60D H 0.2966 0.1053 0.6839 0.253 Uiso 0.279(13) 1 calc R U P C 2
H60E H 0.3109 0.2156 0.7031 0.253 Uiso 0.279(13) 1 calc R U P C 2
H60F H 0.3418 0.1903 0.6629 0.253 Uiso 0.279(13) 1 calc R U P C 2
C61A C 0.1754(17) 0.2103(17) 0.6872(8) 0.172(13) Uani 0.279(13) 1 d . U P C 2
H61D H 0.1293 0.2368 0.6798 0.259 Uiso 0.279(13) 1 calc R U P C 2
H61E H 0.1920 0.2455 0.7101 0.259 Uiso 0.279(13) 1 calc R U P C 2
H61F H 0.1726 0.1357 0.6918 0.259 Uiso 0.279(13) 1 calc R U P C 2
C62A C 0.214(2) 0.151(3) 0.6269(6) 0.186(14) Uani 0.279(13) 1 d . U P C 2
H62D H 0.2278 0.0830 0.6368 0.279 Uiso 0.279(13) 1 calc R U P C 2
H62E H 0.2425 0.1683 0.6054 0.279 Uiso 0.279(13) 1 calc R U P C 2
H62F H 0.1651 0.1492 0.6188 0.279 Uiso 0.279(13) 1 calc R U P C 2
C68A C 0.1744(11) 0.8199(14) 0.3779(6) 0.146(7) Uani 0.381(18) 1 d . U P D 2
H68D H 0.2198 0.8471 0.3862 0.219 Uiso 0.381(18) 1 calc R U P D 2
H68E H 0.1422 0.8776 0.3734 0.219 Uiso 0.381(18) 1 calc R U P D 2
H68F H 0.1793 0.7804 0.3546 0.219 Uiso 0.381(18) 1 calc R U P D 2
C69A C 0.1204(14) 0.813(2) 0.4422(4) 0.168(12) Uani 0.381(18) 1 d . U P D 2
H69D H 0.1105 0.7689 0.4639 0.252 Uiso 0.381(18) 1 calc R U P D 2
H69E H 0.0782 0.8499 0.4342 0.252 Uiso 0.381(18) 1 calc R U P D 2
H69F H 0.1568 0.8626 0.4492 0.252 Uiso 0.381(18) 1 calc R U P D 2
C70A C 0.0848(8) 0.6838(11) 0.3909(9) 0.167(13) Uani 0.381(18) 1 d . U P D 2
H70D H 0.0597 0.7287 0.3730 0.250 Uiso 0.381(18) 1 calc R U P D 2
H70E H 0.0530 0.6596 0.4100 0.250 Uiso 0.381(18) 1 calc R U P D 2
H70F H 0.1037 0.6241 0.3776 0.250 Uiso 0.381(18) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.5970(14) . ?
V1 O3 1.9246(12) . ?
V1 N1 1.9508(16) . ?
V1 O5 2.0086(14) . ?
V1 N3 2.1137(15) . ?
V1 O6 2.1890(14) . ?
V2 O2 1.5948(16) . ?
V2 O4 1.9324(15) . ?
V2 N2 1.9406(18) . ?
V2 O8 2.0255(16) . ?
V2 N4 2.1341(16) . ?
V2 O9 2.1820(15) . ?
O3 C1 1.321(2) . ?
O4 C20 1.321(3) . ?
O5 C72 1.275(2) . ?
O6 C74 1.262(2) . ?
O7 C13 1.357(2) . ?
O7 C14 1.383(2) . ?
O8 C77 1.282(3) . ?
O9 C79 1.257(2) . ?
O10 C32 1.363(2) . ?
O10 C33 1.386(3) . ?
N1 C6 1.381(2) . ?
N1 C7 1.397(2) . ?
N2 C25 1.380(3) . ?
N2 C26 1.397(2) . ?
N3 C13 1.303(2) . ?
N3 C15 1.407(2) . ?
N4 C32 1.304(2) . ?
N4 C38 1.407(3) . ?
N500 C500 1.134(6) . ?
C1 C2 1.417(3) . ?
C1 C6 1.434(3) . ?
C2 C3 1.374(3) . ?
C2 C39 1.535(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.374(3) . ?
C4 C43 1.524(3) . ?
C5 C6 1.394(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.415(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.370(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.446(3) . ?
C14 C15 1.378(2) . ?
C14 C19 1.387(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.404(3) . ?
C17 C51 1.526(3) . ?
C18 C19 1.386(3) . ?
C19 C47 1.527(3) . ?
C20 C25 1.427(3) . ?
C20 C21 1.428(3) . ?
C21 C22 1.370(4) . ?
C21 C55 1.532(3) . ?
C22 C23 1.413(3) . ?
C23 C24 1.367(3) . ?
C23 C59 1.530(4) . ?
C24 C25 1.392(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.412(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.384(4) . ?
C29 C30 1.364(3) . ?
C30 C31 1.404(3) . ?
C31 C32 1.445(3) . ?
C33 C38 1.381(3) . ?
C33 C34 1.395(3) . ?
C34 C35 1.382(4) . ?
C34 C63 1.530(3) . ?
C35 C36 1.404(4) . ?
C36 C37 1.387(3) . ?
C36 C67 1.531(4) . ?
C37 C38 1.381(3) . ?
C39 C40 1.500(6) . ?
C39 C42 1.513(5) . ?
C39 C41 1.516(4) . ?
C39 C41A 1.539(13) . ?
C39 C40A 1.583(14) . ?
C39 C42A 1.592(13) . ?
C43 C44 1.529(4) . ?
C43 C45 1.530(4) . ?
C43 C46 1.533(4) . ?
C47 C49 1.526(3) . ?
C47 C48 1.532(4) . ?
C47 C50 1.534(3) . ?
C51 C53A 1.34(2) . ?
C51 C54A 1.45(2) . ?
C51 C54 1.495(5) . ?
C51 C52 1.534(6) . ?
C51 C53 1.574(7) . ?
C51 C52A 1.629(18) . ?
C55 C56 1.526(4) . ?
C55 C57 1.532(4) . ?
C55 C58 1.533(4) . ?
C59 C62A 1.45(2) . ?
C59 C61A 1.455(15) . ?
C59 C61 1.469(6) . ?
C59 C60 1.492(9) . ?
C59 C62 1.628(7) . ?
C59 C60A 1.774(19) . ?
C63 C66 1.522(4) . ?
C63 C65 1.530(4) . ?
C63 C64 1.530(4) . ?
C67 C69A 1.492(14) . ?
C67 C70A 1.511(13) . ?
C67 C70 1.519(7) . ?
C67 C68 1.523(9) . ?
C67 C69 1.524(7) . ?
C67 C68A 1.581(12) . ?
C71 C72 1.504(3) . ?
C72 C73 1.380(3) . ?
C73 C74 1.398(3) . ?
C74 C75 1.508(3) . ?
C76 C77 1.512(4) . ?
C77 C78 1.374(4) . ?
C78 C79 1.400(3) . ?
C79 C80 1.506(4) . ?
C500 C501 1.405(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V1 O3 109.47(6) . . ?
O1 V1 N1 99.56(7) . . ?
O3 V1 N1 81.60(6) . . ?
O1 V1 O5 91.56(7) . . ?
O3 V1 O5 90.63(6) . . ?
N1 V1 O5 168.05(6) . . ?
O1 V1 N3 91.50(7) . . ?
O3 V1 N3 156.94(6) . . ?
N1 V1 N3 85.65(6) . . ?
O5 V1 N3 98.50(6) . . ?
O1 V1 O6 166.26(6) . . ?
O3 V1 O6 82.64(6) . . ?
N1 V1 O6 88.39(6) . . ?
O5 V1 O6 81.60(6) . . ?
N3 V1 O6 77.86(6) . . ?
O2 V2 O4 108.87(8) . . ?
O2 V2 N2 101.18(8) . . ?
O4 V2 N2 81.55(7) . . ?
O2 V2 O8 92.15(8) . . ?
O4 V2 O8 90.30(6) . . ?
N2 V2 O8 166.04(7) . . ?
O2 V2 N4 90.77(7) . . ?
O4 V2 N4 157.41(7) . . ?
N2 V2 N4 83.83(7) . . ?
O8 V2 N4 100.26(7) . . ?
O2 V2 O9 166.30(8) . . ?
O4 V2 O9 83.18(6) . . ?
N2 V2 O9 86.75(6) . . ?
O8 V2 O9 81.02(6) . . ?
N4 V2 O9 78.89(6) . . ?
C1 O3 V1 111.73(11) . . ?
C20 O4 V2 110.00(12) . . ?
C72 O5 V1 133.91(14) . . ?
C74 O6 V1 128.85(14) . . ?
C13 O7 C14 105.15(14) . . ?
C77 O8 V2 133.06(16) . . ?
C79 O9 V2 129.22(15) . . ?
C32 O10 C33 105.19(16) . . ?
C6 N1 C7 123.37(16) . . ?
C6 N1 V1 111.13(12) . . ?
C7 N1 V1 125.29(12) . . ?
C25 N2 C26 122.86(18) . . ?
C25 N2 V2 110.17(13) . . ?
C26 N2 V2 126.87(14) . . ?
C13 N3 C15 105.86(15) . . ?
C13 N3 V1 118.91(13) . . ?
C15 N3 V1 134.70(12) . . ?
C32 N4 C38 105.83(16) . . ?
C32 N4 V2 120.73(14) . . ?
C38 N4 V2 133.35(14) . . ?
O3 C1 C2 124.41(18) . . ?
O3 C1 C6 116.19(16) . . ?
C2 C1 C6 119.37(18) . . ?
C3 C2 C1 116.40(19) . . ?
C3 C2 C39 121.52(18) . . ?
C1 C2 C39 122.05(19) . . ?
C2 C3 C4 125.32(19) . . ?
C5 C4 C3 117.81(19) . . ?
C5 C4 C43 122.4(2) . . ?
C3 C4 C43 119.8(2) . . ?
C4 C5 C6 120.08(19) . . ?
N1 C6 C5 127.16(17) . . ?
N1 C6 C1 111.83(16) . . ?
C5 C6 C1 121.01(17) . . ?
N1 C7 C8 122.72(17) . . ?
N1 C7 C12 119.20(17) . . ?
C8 C7 C12 118.01(18) . . ?
C9 C8 C7 120.8(2) . . ?
C8 C9 C10 120.8(2) . . ?
C11 C10 C9 119.9(2) . . ?
C10 C11 C12 120.6(2) . . ?
C11 C12 C7 119.87(18) . . ?
C11 C12 C13 118.05(18) . . ?
C7 C12 C13 121.92(17) . . ?
N3 C13 O7 113.57(16) . . ?
N3 C13 C12 129.28(17) . . ?
O7 C13 C12 117.06(16) . . ?
C15 C14 O7 107.98(16) . . ?
C15 C14 C19 124.22(18) . . ?
O7 C14 C19 127.79(16) . . ?
C14 C15 C16 121.00(17) . . ?
C14 C15 N3 107.36(16) . . ?
C16 C15 N3 131.63(16) . . ?
C15 C16 C17 117.59(17) . . ?
C16 C17 C18 119.32(19) . . ?
C16 C17 C51 119.50(19) . . ?
C18 C17 C51 121.17(19) . . ?
C19 C18 C17 124.64(19) . . ?
C18 C19 C14 113.17(17) . . ?
C18 C19 C47 124.75(18) . . ?
C14 C19 C47 122.04(18) . . ?
O4 C20 C25 116.65(18) . . ?
O4 C20 C21 124.6(2) . . ?
C25 C20 C21 118.8(2) . . ?
C22 C21 C20 116.3(2) . . ?
C22 C21 C55 123.4(2) . . ?
C20 C21 C55 120.3(2) . . ?
C21 C22 C23 125.4(2) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C59 122.1(2) . . ?
C22 C23 C59 120.2(2) . . ?
C23 C24 C25 120.1(2) . . ?
N2 C25 C24 126.81(19) . . ?
N2 C25 C20 111.58(19) . . ?
C24 C25 C20 121.5(2) . . ?
C27 C26 N2 122.03(19) . . ?
C27 C26 C31 118.72(19) . . ?
N2 C26 C31 119.19(18) . . ?
C28 C27 C26 120.6(2) . . ?
C27 C28 C29 120.5(2) . . ?
C30 C29 C28 120.0(2) . . ?
C29 C30 C31 120.9(2) . . ?
C30 C31 C26 119.2(2) . . ?
C30 C31 C32 120.0(2) . . ?
C26 C31 C32 120.72(18) . . ?
N4 C32 O10 113.52(19) . . ?
N4 C32 C31 128.87(18) . . ?
O10 C32 C31 117.57(18) . . ?
C38 C33 O10 107.72(19) . . ?
C38 C33 C34 124.0(2) . . ?
O10 C33 C34 128.3(2) . . ?
C35 C34 C33 112.7(2) . . ?
C35 C34 C63 124.5(2) . . ?
C33 C34 C63 122.8(3) . . ?
C34 C35 C36 125.6(2) . . ?
C37 C36 C35 118.8(2) . . ?
C37 C36 C67 119.9(2) . . ?
C35 C36 C67 121.3(2) . . ?
C38 C37 C36 117.5(2) . . ?
C37 C38 C33 121.4(2) . . ?
C37 C38 N4 130.90(19) . . ?
C33 C38 N4 107.7(2) . . ?
C40 C39 C42 112.3(4) . . ?
C40 C39 C41 107.9(4) . . ?
C42 C39 C41 108.4(4) . . ?
C40 C39 C2 108.0(3) . . ?
C42 C39 C2 108.4(2) . . ?
C41 C39 C2 111.9(3) . . ?
C2 C39 C41A 110.8(6) . . ?
C2 C39 C40A 118.9(4) . . ?
C41A C39 C40A 112.6(11) . . ?
C2 C39 C42A 108.7(5) . . ?
C41A C39 C42A 105.9(8) . . ?
C40A C39 C42A 98.4(10) . . ?
C4 C43 C44 108.6(2) . . ?
C4 C43 C45 109.9(2) . . ?
C44 C43 C45 111.1(3) . . ?
C4 C43 C46 112.3(2) . . ?
C44 C43 C46 106.9(3) . . ?
C45 C43 C46 108.0(3) . . ?
C49 C47 C19 109.71(19) . . ?
C49 C47 C48 110.2(2) . . ?
C19 C47 C48 108.12(19) . . ?
C49 C47 C50 109.2(2) . . ?
C19 C47 C50 111.22(19) . . ?
C48 C47 C50 108.4(2) . . ?
C53A C51 C54A 115(2) . . ?
C53A C51 C17 116.2(10) . . ?
C54A C51 C17 106.7(8) . . ?
C54 C51 C17 115.1(3) . . ?
C54 C51 C52 111.9(5) . . ?
C17 C51 C52 110.0(4) . . ?
C54 C51 C53 105.6(5) . . ?
C17 C51 C53 107.2(3) . . ?
C52 C51 C53 106.4(5) . . ?
C53A C51 C52A 111(2) . . ?
C54A C51 C52A 105(2) . . ?
C17 C51 C52A 102.2(7) . . ?
C56 C55 C21 111.0(2) . . ?
C56 C55 C57 107.6(3) . . ?
C21 C55 C57 109.6(2) . . ?
C56 C55 C58 108.2(2) . . ?
C21 C55 C58 111.5(3) . . ?
C57 C55 C58 109.0(3) . . ?
C62A C59 C61A 109.4(14) . . ?
C61 C59 C60 115.6(6) . . ?
C62A C59 C23 118.8(11) . . ?
C61A C59 C23 122.6(9) . . ?
C61 C59 C23 109.9(3) . . ?
C60 C59 C23 112.4(4) . . ?
C61 C59 C62 109.2(6) . . ?
C60 C59 C62 104.7(5) . . ?
C23 C59 C62 104.4(4) . . ?
C62A C59 C60A 99.3(19) . . ?
C61A C59 C60A 98.4(16) . . ?
C23 C59 C60A 102.5(6) . . ?
C66 C63 C34 109.4(2) . . ?
C66 C63 C65 109.5(3) . . ?
C34 C63 C65 109.0(2) . . ?
C66 C63 C64 108.5(3) . . ?
C34 C63 C64 112.3(3) . . ?
C65 C63 C64 108.1(3) . . ?
C69A C67 C70A 112.5(12) . . ?
C70 C67 C68 107.2(6) . . ?
C70 C67 C69 109.2(6) . . ?
C68 C67 C69 110.5(7) . . ?
C69A C67 C36 114.8(6) . . ?
C70A C67 C36 110.1(5) . . ?
C70 C67 C36 114.0(4) . . ?
C68 C67 C36 108.6(4) . . ?
C69 C67 C36 107.4(3) . . ?
C69A C67 C68A 108.3(12) . . ?
C70A C67 C68A 105.7(11) . . ?
C36 C67 C68A 104.7(7) . . ?
O5 C72 C73 124.5(2) . . ?
O5 C72 C71 114.4(2) . . ?
C73 C72 C71 121.1(2) . . ?
C72 C73 C74 124.2(2) . . ?
O6 C74 C73 124.5(2) . . ?
O6 C74 C75 116.4(2) . . ?
C73 C74 C75 119.1(2) . . ?
O8 C77 C78 124.9(2) . . ?
O8 C77 C76 115.1(3) . . ?
C78 C77 C76 120.0(2) . . ?
C77 C78 C79 123.9(2) . . ?
O9 C79 C78 124.2(2) . . ?
O9 C79 C80 116.9(2) . . ?
C78 C79 C80 118.9(2) . . ?
N500 C500 C501 179.6(8) . . ?

# start Validation Reply Form
_vrf_PLAT029_VOBISacac           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low 0.950
RESPONSE: Crystal has poor diffraction pattern
;
_vrf_PLAT213_VOBISacac           
;
PROBLEM: Atom C52A has ADP max/min Ratio ..... 4.3 prolat
RESPONSE: ...
;
_vrf_PLAT242_VOBISacac           
;
PROBLEM: Low Ueq as Compared to Neighbors of C51 Check
RESPONSE: Crystal has poor diffraction pattern
;
_vrf_PLAT260_VOBISacac           
;
PROBLEM: Large Average Ueq of Residue Including N500 0.191 Check
RESPONSE: This is a disordered solvent (N500) or tert-butyl (C60) molecule
;
# end Validation Reply Form 
