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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cb016
_database_code_depnum_ccdc_archive 'CCDC 1842553'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Co N12, 2(F6 P), 2.85(C2 H3 N)'
_chemical_formula_sum            'C53.71 H74.56 Co F12 N14.86 P2'
_chemical_formula_weight         1277.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9787(11)
_cell_length_b                   21.384(3)
_cell_length_c                   28.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.857(5)
_cell_angle_gamma                90
_cell_volume                     6551.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0824 before and 0.0478 after correction. The Ratio of minimum to maximum transmission is 0.9110. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2663
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9487
_reflns_number_total             11914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 V.2017.3 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         11914
_refine_ls_number_restraints     557
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+12.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          
'The istructure crystallizes with a significant amount of disordered solvent in the lattice.  The asymmetric unit contains six sites partially occupied by acetonitrile.    Additionally, one t-butyl group is disorderedin two orientations, as were four F atoms on one of the PF6- anions.  Rigid groups and restraints were employed to maintain reasonable geometries.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C37A
 -0.5 with sigma of 0.01
 C37-C14 \\sim C40-C37 \\sim C39-C37 \\sim C38A-C37A \\sim C38-C37 \\sim
C37A-C40A
 with sigma of 0.01
 C38-C39 \\sim C39-C40 \\sim C40-C38 \\sim C38A-C39A \\sim C39A-C40A \\sim
C40A-C38A
 with sigma of 0.01
 P2-F11 \\sim P2-F10 \\sim P2-F8 \\sim P2-F9 \\sim P2-F7 \\sim P2-F12
 with sigma of 0.01
 N13-C49 \\sim N16-C55
 with sigma of 0.01
 C50-C49 \\sim C56-C55
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C54A \\sim N15A \\sim C53A \\sim C54 \\sim N15 \\sim C53 \\sim N14 \\sim C51
\\sim C52 \\sim C51A \\sim N14A \\sim C52A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C37 \\sim C37A \\sim C38 \\sim C38A \\sim C39 \\sim C39A \\sim C40 \\sim C40A:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C56 \\sim C55 \\sim N16: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F8 \\sim P2 \\sim F10A \\sim F8A \\sim F12A \\sim F7A \\sim F12 \\sim F10 \\sim
F9 \\sim F11 \\sim F7: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C54A, N15A, C53A, C54, N15, C53, N14, C51, C52, C51A, N14A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C37A, C38, C38A, C39, C39A, C40, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56, C55, N16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8, P2, F10A, F8A, F12A, F7A, F12, F10, F9, F11, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N14)=Sof(C51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(N15)=Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F10A)=Sof(F12A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F10)=Sof(F12)=FVAR(4)
 Sof(N14A)=Sof(C51A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=FVAR(5)
 Sof(C55)=Sof(N16)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(6)
 Sof(N15A)=Sof(C53A)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=FVAR(7)
 Fixed X: H52A(0.67843) H52B(0.685061) H52C(0.592509)
 Fixed Y: H52A(0.31684) H52B(0.24972) H52C(0.261001)
 Fixed Z: H52A(0.09285) H52B(0.06844) H52C(0.10555)
6.a Free rotating group:
 N14A(C51A,C52A,H52D,H52E,H52F), N15(C53,C54), N15A(C53A,C54A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F),
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,H40E,
 H40F), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49272(4) 0.37450(2) 0.26112(2) 0.02451(11) Uani 1 1 d . . . . .
N1 N 0.5960(2) 0.42204(12) 0.32079(10) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.4302(2) 0.33240(12) 0.32160(10) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.6456(2) 0.31326(12) 0.25512(10) 0.0242(6) Uani 1 1 d . . . . .
N4 N 0.4116(2) 0.30446(12) 0.21236(10) 0.0280(7) Uani 1 1 d . . . . .
N5 N 0.5376(2) 0.43783(13) 0.20781(10) 0.0280(6) Uani 1 1 d . . . . .
N6 N 0.3370(2) 0.43756(12) 0.24910(10) 0.0245(6) Uani 1 1 d . . . . .
N7 N 0.6240(2) 0.43167(13) 0.40589(10) 0.0283(6) Uani 1 1 d . . . . .
N8 N 0.4746(2) 0.32674(13) 0.40719(10) 0.0294(7) Uani 1 1 d . . . . .
N9 N 0.6986(2) 0.22079(12) 0.21580(10) 0.0236(6) Uani 1 1 d . . . . .
N10 N 0.4568(2) 0.21465(12) 0.16864(10) 0.0276(6) Uani 1 1 d . . . . .
N11 N 0.4535(2) 0.52069(13) 0.15538(10) 0.0282(6) Uani 1 1 d . . . . .
N12 N 0.2541(2) 0.52524(12) 0.20159(10) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.6765(3) 0.46915(15) 0.31972(13) 0.0270(7) Uani 1 1 d . . . . .
H1 H 0.697068 0.481434 0.289823 0.032 Uiso 1 1 calc R . . . .
C2 C 0.7302(3) 0.50020(15) 0.36074(12) 0.0281(8) Uani 1 1 d . . . . .
H2 H 0.785819 0.533903 0.359269 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7008(3) 0.48091(15) 0.40421(12) 0.0263(7) Uani 1 1 d . . . . .
C4 C 0.5759(3) 0.40516(14) 0.36472(12) 0.0246(7) Uani 1 1 d . . . . .
C5 C 0.4883(3) 0.35095(15) 0.36546(13) 0.0258(7) Uani 1 1 d . . . . .
C6 C 0.3923(3) 0.27920(16) 0.40677(14) 0.0340(8) Uani 1 1 d . . . . .
C7 C 0.3234(3) 0.25954(17) 0.36336(14) 0.0360(9) Uani 1 1 d . . . . .
H7 H 0.262003 0.228053 0.362584 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3459(3) 0.28663(15) 0.32164(14) 0.0316(8) Uani 1 1 d . . . . .
H8 H 0.300656 0.272608 0.291917 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7638(3) 0.31801(16) 0.27718(12) 0.0279(8) Uani 1 1 d . . . . .
H9 H 0.786746 0.351593 0.298841 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8528(3) 0.27543(15) 0.26925(12) 0.0265(7) Uani 1 1 d . . . . .
H10 H 0.936106 0.279675 0.284878 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8175(3) 0.22644(15) 0.23797(12) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.6195(3) 0.26412(14) 0.22512(12) 0.0223(7) Uani 1 1 d . . . . .
C13 C 0.4875(3) 0.25992(15) 0.20021(12) 0.0241(7) Uani 1 1 d . . . . .
C14 C 0.3371(3) 0.21133(16) 0.14664(13) 0.0321(8) Uani 1 1 d D . . . .
C15 C 0.2523(3) 0.25525(17) 0.15735(15) 0.0397(10) Uani 1 1 d . . . . .
H15 H 0.168087 0.253486 0.142330 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2934(3) 0.30142(17) 0.19029(14) 0.0385(9) Uani 1 1 d . . . . .
H16 H 0.236431 0.331902 0.197552 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6373(3) 0.43708(17) 0.18602(14) 0.0352(9) Uani 1 1 d . . . . .
H17 H 0.701734 0.408029 0.196525 0.042 Uiso 1 1 calc R . . . .
C18 C 0.6489(3) 0.47715(17) 0.14894(14) 0.0358(9) Uani 1 1 d . . . . .
H18 H 0.720347 0.476082 0.134210 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5534(3) 0.51932(16) 0.13348(13) 0.0306(8) Uani 1 1 d . . . . .
C20 C 0.4504(3) 0.48063(15) 0.19078(12) 0.0249(7) Uani 1 1 d . . . . .
C21 C 0.3388(3) 0.48180(14) 0.21507(12) 0.0237(7) Uani 1 1 d . . . . .
C22 C 0.1535(3) 0.52512(15) 0.22323(13) 0.0269(8) Uani 1 1 d . . . . .
C23 C 0.1428(3) 0.48162(15) 0.25868(13) 0.0301(8) Uani 1 1 d . . . . .
H23 H 0.072570 0.481455 0.274172 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2370(3) 0.43845(16) 0.27093(13) 0.0292(8) Uani 1 1 d . . . . .
H24 H 0.231089 0.408710 0.295351 0.035 Uiso 1 1 calc R . . . .
C25 C 0.7495(3) 0.51194(17) 0.45194(13) 0.0351(8) Uani 1 1 d . . . . .
C26 C 0.8319(4) 0.56825(18) 0.44654(14) 0.0434(10) Uani 1 1 d . . . . .
H26A H 0.902714 0.554704 0.432238 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.861470 0.586599 0.478129 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.784284 0.599520 0.425799 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.6374(4) 0.5340(3) 0.47356(19) 0.0763(17) Uani 1 1 d . . . . .
H27A H 0.591505 0.565594 0.452588 0.114 Uiso 1 1 calc GR . . . .
H27B H 0.666060 0.552192 0.505280 0.114 Uiso 1 1 calc GR . . . .
H27C H 0.583324 0.498305 0.476575 0.114 Uiso 1 1 calc GR . . . .
C28 C 0.8236(5) 0.46369(19) 0.48478(15) 0.0567(12) Uani 1 1 d . . . . .
H28A H 0.770881 0.427682 0.488514 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.852941 0.482532 0.516217 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.894637 0.449894 0.470695 0.085 Uiso 1 1 calc GR . . . .
C29 C 0.3831(4) 0.25002(18) 0.45512(14) 0.0402(9) Uani 1 1 d . . . . .
C30 C 0.3634(4) 0.3018(2) 0.49053(15) 0.0514(11) Uani 1 1 d . . . . .
H30A H 0.431830 0.331723 0.493351 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.360537 0.283259 0.521973 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.285333 0.323352 0.478884 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.5061(4) 0.2169(2) 0.47340(16) 0.0525(11) Uani 1 1 d . . . . .
H31A H 0.518767 0.183462 0.451088 0.079 Uiso 1 1 calc GR . . . .
H31B H 0.504090 0.198997 0.505103 0.079 Uiso 1 1 calc GR . . . .
H31C H 0.573958 0.247125 0.475677 0.079 Uiso 1 1 calc GR . . . .
C32 C 0.2776(4) 0.2020(2) 0.45105(17) 0.0641(14) Uani 1 1 d . . . . .
H32A H 0.198620 0.222902 0.439570 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.275931 0.183466 0.482573 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.290958 0.169096 0.428415 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.9046(3) 0.17515(15) 0.22607(13) 0.0265(7) Uani 1 1 d . . . . .
C34 C 1.0390(3) 0.18702(17) 0.25037(14) 0.0336(8) Uani 1 1 d . . . . .
H34A H 1.068048 0.226503 0.238675 0.050 Uiso 1 1 calc GR . . . .
H34B H 1.091539 0.152692 0.242760 0.050 Uiso 1 1 calc GR . . . .
H34C H 1.043065 0.189422 0.285161 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.8613(3) 0.11227(15) 0.24428(14) 0.0324(8) Uani 1 1 d . . . . .
H35A H 0.863129 0.114725 0.278953 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.916404 0.078747 0.237313 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.776745 0.103448 0.228145 0.049 Uiso 1 1 calc GR . . . .
C36 C 0.8963(3) 0.17178(16) 0.17152(13) 0.0331(8) Uani 1 1 d . . . . .
H36A H 0.810172 0.164759 0.156429 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.947641 0.137235 0.163430 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.925671 0.211187 0.159833 0.050 Uiso 1 1 calc GR . . . .
C37 C 0.3118(7) 0.1630(3) 0.1057(3) 0.039(3) Uani 0.610(9) 1 d D U P A 1
C37A C 0.2963(12) 0.1554(6) 0.1160(6) 0.031(4) Uani 0.390(9) 1 d D U P A 2
C38 C 0.3468(9) 0.0992(3) 0.1285(3) 0.073(4) Uani 0.610(9) 1 d D U P A 1
H38A H 0.432628 0.100313 0.145183 0.110 Uiso 0.610(9) 1 calc GR . P A 1
H38B H 0.337954 0.067122 0.103440 0.110 Uiso 0.610(9) 1 calc GR . P A 1
H38C H 0.292047 0.089381 0.151413 0.110 Uiso 0.610(9) 1 calc GR . P A 1
C38A C 0.4086(9) 0.1275(7) 0.0980(5) 0.067(5) Uani 0.390(9) 1 d D U P A 2
H38D H 0.443231 0.158617 0.078622 0.101 Uiso 0.390(9) 1 calc GR . P A 2
H38E H 0.382985 0.090452 0.078432 0.101 Uiso 0.390(9) 1 calc GR . P A 2
H38F H 0.471340 0.115586 0.125453 0.101 Uiso 0.390(9) 1 calc GR . P A 2
C39 C 0.3930(7) 0.1768(4) 0.0678(3) 0.066(3) Uani 0.610(9) 1 d D U P A 1
H39A H 0.373644 0.218519 0.054266 0.099 Uiso 0.610(9) 1 calc GR . P A 1
H39B H 0.376827 0.145500 0.042157 0.099 Uiso 0.610(9) 1 calc GR . P A 1
H39C H 0.480375 0.175052 0.082659 0.099 Uiso 0.610(9) 1 calc GR . P A 1
C39A C 0.2042(14) 0.1805(9) 0.0737(7) 0.092(8) Uani 0.390(9) 1 d D U P A 2
H39D H 0.131446 0.197001 0.085321 0.137 Uiso 0.390(9) 1 calc GR . P A 2
H39E H 0.178951 0.146599 0.050852 0.137 Uiso 0.390(9) 1 calc GR . P A 2
H39F H 0.243087 0.213935 0.057925 0.137 Uiso 0.390(9) 1 calc GR . P A 2
C40 C 0.1754(7) 0.1619(5) 0.0812(5) 0.056(3) Uani 0.610(9) 1 d D U P A 1
H40A H 0.122734 0.154541 0.105290 0.084 Uiso 0.610(9) 1 calc GR . P A 1
H40B H 0.162922 0.128406 0.057284 0.084 Uiso 0.610(9) 1 calc GR . P A 1
H40C H 0.153811 0.202195 0.065432 0.084 Uiso 0.610(9) 1 calc GR . P A 1
C40A C 0.2351(15) 0.1049(6) 0.1425(5) 0.094(6) Uani 0.390(9) 1 d D U P A 2
H40D H 0.293017 0.091236 0.170841 0.142 Uiso 0.390(9) 1 calc GR . P A 2
H40E H 0.212332 0.069189 0.121145 0.142 Uiso 0.390(9) 1 calc GR . P A 2
H40F H 0.160658 0.122145 0.152423 0.142 Uiso 0.390(9) 1 calc GR . P A 2
C41 C 0.5507(3) 0.56519(18) 0.09229(13) 0.0348(8) Uani 1 1 d . . . . .
C42 C 0.6697(3) 0.5625(2) 0.07032(16) 0.0534(12) Uani 1 1 d . . . . .
H42A H 0.741013 0.572821 0.094941 0.080 Uiso 1 1 calc GR . . . .
H42B H 0.663923 0.592703 0.043993 0.080 Uiso 1 1 calc GR . . . .
H42C H 0.679932 0.520327 0.058060 0.080 Uiso 1 1 calc GR . . . .
C43 C 0.4391(3) 0.5479(2) 0.05326(14) 0.0479(11) Uani 1 1 d . . . . .
H43A H 0.449139 0.505040 0.042220 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.434888 0.576801 0.026194 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.362729 0.550794 0.066657 0.072 Uiso 1 1 calc GR . . . .
C44 C 0.5321(4) 0.63177(19) 0.11015(15) 0.0444(10) Uani 1 1 d . . . . .
H44A H 0.457360 0.633105 0.124707 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.523370 0.660951 0.083096 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.603806 0.643742 0.134043 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.0585(3) 0.57610(16) 0.20580(14) 0.0304(8) Uani 1 1 d . . . . .
C46 C 0.0225(3) 0.57183(17) 0.15122(14) 0.0388(9) Uani 1 1 d . . . . .
H46A H 0.096481 0.576537 0.136506 0.058 Uiso 1 1 calc GR . . . .
H46B H -0.036539 0.605139 0.139744 0.058 Uiso 1 1 calc GR . . . .
H46C H -0.015660 0.531073 0.142485 0.058 Uiso 1 1 calc GR . . . .
C47 C 0.1190(3) 0.63989(15) 0.21959(15) 0.0388(9) Uani 1 1 d . . . . .
H47A H 0.143090 0.642324 0.254501 0.058 Uiso 1 1 calc GR . . . .
H47B H 0.060080 0.673364 0.208515 0.058 Uiso 1 1 calc GR . . . .
H47C H 0.192541 0.644620 0.204556 0.058 Uiso 1 1 calc GR . . . .
C48 C -0.0581(3) 0.57060(17) 0.22919(15) 0.0378(9) Uani 1 1 d . . . . .
H48A H -0.097065 0.529806 0.221397 0.057 Uiso 1 1 calc GR . . . .
H48B H -0.116439 0.603883 0.216994 0.057 Uiso 1 1 calc GR . . . .
H48C H -0.034841 0.574615 0.264041 0.057 Uiso 1 1 calc GR . . . .
P1 P -0.04765(8) 0.36979(4) 0.15018(4) 0.0347(2) Uani 1 1 d . . . . .
F1 F 0.01852(18) 0.32642(10) 0.19335(8) 0.0440(6) Uani 1 1 d . . . . .
F2 F 0.08209(18) 0.40404(10) 0.14891(9) 0.0459(6) Uani 1 1 d . . . . .
F3 F -0.0170(2) 0.31850(11) 0.11249(9) 0.0518(6) Uani 1 1 d . . . . .
F4 F -0.1135(2) 0.41299(11) 0.10719(9) 0.0514(6) Uani 1 1 d . . . . .
F5 F -0.17700(17) 0.33543(10) 0.15271(9) 0.0496(6) Uani 1 1 d . . . . .
F6 F -0.07907(17) 0.42058(9) 0.18802(8) 0.0414(5) Uani 1 1 d . . . . .
P2 P 0.05008(9) 0.38825(6) 0.37869(4) 0.0468(3) Uani 1 1 d D U . . .
F7 F 0.0720(5) 0.3794(6) 0.43594(15) 0.086(3) Uani 0.706(18) 1 d D U P B 1
F7A F 0.0621(17) 0.4251(14) 0.4291(6) 0.091(6) Uani 0.294(18) 1 d . U P B 2
F8 F 0.0544(6) 0.31188(19) 0.3756(3) 0.0588(17) Uani 0.706(18) 1 d D U P B 1
F8A F 0.0837(15) 0.3270(12) 0.4010(9) 0.085(6) Uani 0.294(18) 1 d . U P B 2
F9 F 0.1959(2) 0.39491(15) 0.37950(10) 0.0740(9) Uani 1 1 d D U . . .
F10 F 0.0221(10) 0.3881(5) 0.3215(2) 0.063(2) Uani 0.706(18) 1 d D U P B 1
F10A F 0.051(2) 0.3682(11) 0.3268(6) 0.058(5) Uani 0.294(18) 1 d . U P B 2
F11 F -0.09656(18) 0.38097(11) 0.37713(8) 0.0491(6) Uani 1 1 d D U . . .
F12 F 0.0392(6) 0.4600(3) 0.3826(5) 0.094(3) Uani 0.706(18) 1 d D U P B 1
F12A F 0.0248(19) 0.4614(7) 0.3537(8) 0.071(4) Uani 0.294(18) 1 d . U P B 2
N13 N 0.6592(3) 0.22266(17) 0.35202(15) 0.0516(9) Uani 1 1 d D . . . .
C49 C 0.7154(4) 0.24439(19) 0.38562(18) 0.0462(11) Uani 1 1 d D . . . .
C50 C 0.7872(4) 0.2721(2) 0.42829(18) 0.0608(13) Uani 1 1 d D . . . .
H50A H 0.868387 0.284644 0.421598 0.091 Uiso 1 1 calc GR . . . .
H50B H 0.797975 0.241401 0.454390 0.091 Uiso 1 1 calc GR . . . .
H50C H 0.743776 0.308842 0.437702 0.091 Uiso 1 1 calc GR . . . .
N14 N 0.4584(8) 0.3108(4) 0.0109(3) 0.109(3) Uani 0.661(8) 1 d . U P C 1
C51 C 0.5349(9) 0.2989(5) 0.0413(3) 0.087(3) Uani 0.661(8) 1 d . U P C 1
C52 C 0.6307(11) 0.2796(9) 0.0803(4) 0.131(6) Uani 0.661(8) 1 d . U P C 1
H52A H 0.678430 0.316840 0.092850 0.197 Uiso 0.661(8) 1 d R . P C 1
H52B H 0.685061 0.249720 0.068440 0.197 Uiso 0.661(8) 1 d R . P C 1
H52C H 0.592509 0.261001 0.105550 0.197 Uiso 0.661(8) 1 d R . P C 1
N14A N 0.483(3) 0.3663(16) 0.1052(12) 0.123(10) Uani 0.166(8) 1 d . U P C -1
C51A C 0.554(3) 0.3371(16) 0.0884(8) 0.101(8) Uani 0.166(8) 1 d G U P C -1
C52A C 0.643(4) 0.301(2) 0.0674(15) 0.103(10) Uani 0.166(8) 1 d G U P C -1
H52D H 0.610632 0.293334 0.033366 0.154 Uiso 0.166(8) 1 d G . P C -1
H52E H 0.656298 0.260211 0.083971 0.154 Uiso 0.166(8) 1 d G . P C -1
H52F H 0.721277 0.323245 0.070619 0.154 Uiso 0.166(8) 1 d G . P C -1
N15 N 0.3912(9) 0.3751(4) 0.1127(3) 0.106(3) Uani 0.705(9) 1 d . U P C 1
C53 C 0.3042(8) 0.3933(3) 0.0871(2) 0.093(4) Uani 0.705(9) 1 d G U P C 1
C54 C 0.1954(10) 0.4160(6) 0.0551(4) 0.136(6) Uani 0.705(9) 1 d G U P C 1
H54A H 0.212297 0.417632 0.022285 0.204 Uiso 0.705(9) 1 calc GR . P C 1
H54B H 0.174624 0.457973 0.065150 0.204 Uiso 0.705(9) 1 calc GR . P C 1
H54C H 0.125787 0.387705 0.056426 0.204 Uiso 0.705(9) 1 calc GR . P C 1
N15A N 0.270(3) 0.3397(11) 0.0334(10) 0.169(15) Uani 0.249(9) 1 d . U P D 2
C53A C 0.2211(17) 0.3851(10) 0.0426(7) 0.084(8) Uani 0.249(9) 1 d G U P D 2
C54A C 0.159(3) 0.4418(13) 0.0539(14) 0.112(12) Uani 0.249(9) 1 d G U P D 2
H54D H 0.140127 0.467927 0.025180 0.168 Uiso 0.249(9) 1 calc GR . P D 2
H54E H 0.213616 0.464975 0.079047 0.168 Uiso 0.249(9) 1 calc GR . P D 2
H54F H 0.082574 0.430892 0.065266 0.168 Uiso 0.249(9) 1 calc GR . P D 2
C55 C 0.103(4) 0.0171(18) 0.1293(11) 0.021(9) Uani 0.073(5) 1 d D U P . .
N16 N 0.080(3) 0.0365(19) 0.1643(11) 0.034(11) Uani 0.073(5) 1 d D U P . .
C56 C 0.137(3) -0.007(2) 0.0855(12) 0.027(11) Uani 0.073(5) 1 d D U P . .
H56A H 0.063319 -0.010050 0.060635 0.040 Uiso 0.073(5) 1 calc GR . P . .
H56B H 0.173747 -0.048881 0.091510 0.040 Uiso 0.073(5) 1 calc GR . P . .
H56C H 0.197388 0.020857 0.074676 0.040 Uiso 0.073(5) 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.126(3) . ?
Co1 N2 2.149(3) . ?
Co1 N3 2.158(2) . ?
Co1 N4 2.126(3) . ?
Co1 N5 2.147(3) . ?
Co1 N6 2.158(3) . ?
N1 C1 1.344(4) . ?
N1 C4 1.349(4) . ?
N2 C5 1.355(4) . ?
N2 C8 1.347(4) . ?
N3 C9 1.344(4) . ?
N3 C12 1.351(4) . ?
N4 C13 1.348(4) . ?
N4 C16 1.342(4) . ?
N5 C17 1.346(4) . ?
N5 C20 1.352(4) . ?
N6 C21 1.353(4) . ?
N6 C24 1.349(4) . ?
N7 C3 1.355(4) . ?
N7 C4 1.323(4) . ?
N8 C5 1.322(4) . ?
N8 C6 1.359(4) . ?
N9 C11 1.353(4) . ?
N9 C12 1.327(4) . ?
N10 C13 1.322(4) . ?
N10 C14 1.356(4) . ?
N11 C19 1.349(4) . ?
N11 C20 1.324(4) . ?
N12 C21 1.323(4) . ?
N12 C22 1.353(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 C25 1.518(5) . ?
C4 C5 1.509(4) . ?
C6 C7 1.394(5) . ?
C6 C29 1.524(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 C33 1.531(4) . ?
C12 C13 1.501(4) . ?
C14 C15 1.392(5) . ?
C14 C37 1.542(7) . ?
C14 C37A 1.501(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C19 C41 1.521(5) . ?
C20 C21 1.504(4) . ?
C22 C23 1.388(5) . ?
C22 C45 1.531(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.529(5) . ?
C25 C27 1.540(5) . ?
C25 C28 1.528(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.533(5) . ?
C29 C31 1.533(6) . ?
C29 C32 1.537(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.539(4) . ?
C33 C35 1.544(5) . ?
C33 C36 1.534(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.530(6) . ?
C37 C39 1.538(7) . ?
C37 C40 1.539(7) . ?
C37A C38A 1.533(8) . ?
C37A C39A 1.526(17) . ?
C37A C40A 1.534(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.542(5) . ?
C41 C43 1.548(5) . ?
C41 C44 1.536(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.531(5) . ?
C45 C47 1.538(5) . ?
C45 C48 1.543(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 F1 1.606(2) . ?
P1 F2 1.608(2) . ?
P1 F3 1.606(2) . ?
P1 F4 1.599(2) . ?
P1 F5 1.611(2) . ?
P1 F6 1.604(2) . ?
P2 F7 1.609(5) . ?
P2 F7A 1.616(12) . ?
P2 F8 1.637(4) . ?
P2 F8A 1.474(16) . ?
P2 F9 1.604(2) . ?
P2 F10 1.597(6) . ?
P2 F10A 1.532(16) . ?
P2 F11 1.611(2) . ?
P2 F12 1.544(5) . ?
P2 F12A 1.719(15) . ?
N13 C49 1.140(5) . ?
C49 C50 1.452(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N14 C51 1.125(10) . ?
C51 C52 1.448(16) . ?
C51 C51A 1.55(3) . ?
C51 C52A 1.28(5) . ?
C52 H52A 0.987(18) . ?
C52 H52B 0.972(16) . ?
C52 H52C 0.973(12) . ?
C52 C51A 1.53(5) . ?
C52 C52A 0.61(4) . ?
N14A C51A 1.1625 . ?
N14A N15 1.08(4) . ?
C51A C52A 1.4529 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9808 . ?
C52A H52F 0.9793 . ?
N15 C53 1.1624 . ?
C53 C54 1.4536 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N15A C53A 1.1625 . ?
C53A C54A 1.4524 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 N16 1.143(11) . ?
C55 C56 1.453(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 76.48(10) . . ?
N1 Co1 N3 92.11(10) . . ?
N1 Co1 N4 163.77(11) . . ?
N1 Co1 N5 95.86(11) . . ?
N1 Co1 N6 97.29(10) . . ?
N2 Co1 N3 99.63(10) . . ?
N2 Co1 N6 92.00(10) . . ?
N3 Co1 N6 166.50(10) . . ?
N4 Co1 N2 93.86(11) . . ?
N4 Co1 N3 76.48(10) . . ?
N4 Co1 N5 96.23(11) . . ?
N4 Co1 N6 96.04(10) . . ?
N5 Co1 N2 165.38(10) . . ?
N5 Co1 N3 93.01(10) . . ?
N5 Co1 N6 76.45(10) . . ?
C1 N1 Co1 127.2(2) . . ?
C1 N1 C4 115.7(3) . . ?
C4 N1 Co1 117.1(2) . . ?
C5 N2 Co1 116.3(2) . . ?
C8 N2 Co1 128.2(2) . . ?
C8 N2 C5 115.3(3) . . ?
C9 N3 Co1 128.3(2) . . ?
C9 N3 C12 115.8(3) . . ?
C12 N3 Co1 115.94(19) . . ?
C13 N4 Co1 117.1(2) . . ?
C16 N4 Co1 126.9(2) . . ?
C16 N4 C13 115.9(3) . . ?
C17 N5 Co1 128.1(2) . . ?
C17 N5 C20 115.2(3) . . ?
C20 N5 Co1 116.4(2) . . ?
C21 N6 Co1 116.19(19) . . ?
C24 N6 Co1 128.4(2) . . ?
C24 N6 C21 115.4(3) . . ?
C4 N7 C3 117.3(3) . . ?
C5 N8 C6 117.5(3) . . ?
C12 N9 C11 117.2(3) . . ?
C13 N10 C14 117.7(3) . . ?
C20 N11 C19 117.6(3) . . ?
C21 N12 C22 117.1(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
N7 C3 C2 120.2(3) . . ?
N7 C3 C25 115.8(3) . . ?
C2 C3 C25 124.1(3) . . ?
N1 C4 C5 115.1(3) . . ?
N7 C4 N1 126.5(3) . . ?
N7 C4 C5 118.4(3) . . ?
N2 C5 C4 114.4(3) . . ?
N8 C5 N2 126.7(3) . . ?
N8 C5 C4 118.9(3) . . ?
N8 C6 C7 119.5(3) . . ?
N8 C6 C29 116.4(3) . . ?
C7 C6 C29 124.1(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
N2 C8 C7 122.1(3) . . ?
N2 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N3 C9 H9 119.1 . . ?
N3 C9 C10 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
N9 C11 C10 120.5(3) . . ?
N9 C11 C33 115.1(3) . . ?
C10 C11 C33 124.5(3) . . ?
N3 C12 C13 115.2(3) . . ?
N9 C12 N3 126.3(3) . . ?
N9 C12 C13 118.4(3) . . ?
N4 C13 C12 115.2(3) . . ?
N10 C13 N4 126.3(3) . . ?
N10 C13 C12 118.4(3) . . ?
N10 C14 C15 119.7(3) . . ?
N10 C14 C37 114.6(4) . . ?
N10 C14 C37A 118.5(5) . . ?
C15 C14 C37 125.1(4) . . ?
C15 C14 C37A 121.3(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
N4 C16 C15 121.8(3) . . ?
N4 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N5 C17 H17 119.0 . . ?
N5 C17 C18 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
N11 C19 C18 119.7(3) . . ?
N11 C19 C41 115.3(3) . . ?
C18 C19 C41 124.9(3) . . ?
N5 C20 C21 115.5(3) . . ?
N11 C20 N5 126.8(3) . . ?
N11 C20 C21 117.7(3) . . ?
N6 C21 C20 115.3(3) . . ?
N12 C21 N6 126.9(3) . . ?
N12 C21 C20 117.8(3) . . ?
N12 C22 C23 120.4(3) . . ?
N12 C22 C45 114.6(3) . . ?
C23 C22 C45 125.0(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
N6 C24 C23 121.7(3) . . ?
N6 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C3 C25 C26 112.3(3) . . ?
C3 C25 C27 107.7(3) . . ?
C3 C25 C28 108.4(3) . . ?
C26 C25 C27 109.0(3) . . ?
C28 C25 C26 109.3(3) . . ?
C28 C25 C27 110.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C29 C30 109.3(3) . . ?
C6 C29 C31 107.6(3) . . ?
C6 C29 C32 111.8(3) . . ?
C30 C29 C32 110.0(3) . . ?
C31 C29 C30 109.1(3) . . ?
C31 C29 C32 109.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 C34 111.8(3) . . ?
C11 C33 C35 108.1(3) . . ?
C11 C33 C36 108.9(3) . . ?
C34 C33 C35 108.7(3) . . ?
C36 C33 C34 110.2(3) . . ?
C36 C33 C35 109.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C14 106.3(6) . . ?
C38 C37 C39 109.4(5) . . ?
C38 C37 C40 109.3(5) . . ?
C39 C37 C14 110.3(6) . . ?
C39 C37 C40 108.9(6) . . ?
C40 C37 C14 112.6(7) . . ?
C14 C37A C38A 109.0(9) . . ?
C14 C37A C39A 105.4(11) . . ?
C14 C37A C40A 113.0(10) . . ?
C38A C37A C40A 109.5(7) . . ?
C39A C37A C38A 109.8(9) . . ?
C39A C37A C40A 110.1(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C19 C41 C42 112.3(3) . . ?
C19 C41 C43 107.6(3) . . ?
C19 C41 C44 109.4(3) . . ?
C42 C41 C43 109.0(3) . . ?
C44 C41 C42 109.7(3) . . ?
C44 C41 C43 108.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C22 C45 C46 109.1(3) . . ?
C22 C45 C47 108.0(3) . . ?
C22 C45 C48 112.1(3) . . ?
C46 C45 C47 109.6(3) . . ?
C46 C45 C48 109.8(3) . . ?
C47 C45 C48 108.2(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F1 P1 F2 89.61(12) . . ?
F1 P1 F5 89.43(12) . . ?
F2 P1 F5 178.76(15) . . ?
F3 P1 F1 89.59(13) . . ?
F3 P1 F2 90.51(12) . . ?
F3 P1 F5 90.27(12) . . ?
F4 P1 F1 179.96(17) . . ?
F4 P1 F2 90.35(13) . . ?
F4 P1 F3 90.40(13) . . ?
F4 P1 F5 90.61(13) . . ?
F4 P1 F6 89.81(12) . . ?
F6 P1 F1 90.20(12) . . ?
F6 P1 F2 89.96(12) . . ?
F6 P1 F3 179.49(14) . . ?
F6 P1 F5 89.26(11) . . ?
F7 P2 F8 86.3(3) . . ?
F7 P2 F11 89.6(2) . . ?
F7A P2 F12A 84.5(8) . . ?
F8A P2 F7A 94.5(9) . . ?
F8A P2 F9 84.1(7) . . ?
F8A P2 F10A 96.8(10) . . ?
F8A P2 F11 95.8(7) . . ?
F8A P2 F12A 174.9(8) . . ?
F9 P2 F7 91.1(2) . . ?
F9 P2 F7A 90.8(6) . . ?
F9 P2 F8 93.0(2) . . ?
F9 P2 F11 179.13(16) . . ?
F9 P2 F12A 90.9(6) . . ?
F10 P2 F7 172.7(5) . . ?
F10 P2 F8 86.9(4) . . ?
F10 P2 F9 91.9(4) . . ?
F10 P2 F11 87.4(4) . . ?
F10A P2 F7A 166.0(11) . . ?
F10A P2 F9 82.2(10) . . ?
F10A P2 F11 96.9(10) . . ?
F10A P2 F12A 83.5(8) . . ?
F11 P2 F7A 90.1(6) . . ?
F11 P2 F8 86.6(2) . . ?
F11 P2 F12A 89.2(6) . . ?
F12 P2 F7 92.6(3) . . ?
F12 P2 F8 176.9(4) . . ?
F12 P2 F9 90.0(3) . . ?
F12 P2 F10 94.0(5) . . ?
F12 P2 F11 90.5(3) . . ?
N13 C49 C50 179.8(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N14 C51 C52 176.5(14) . . ?
N14 C51 C51A 121.0(17) . . ?
N14 C51 C52A 158(2) . . ?
C52 C51 C51A 61.3(16) . . ?
C52A C51 C52 24.8(19) . . ?
C52A C51 C51A 60.9(13) . . ?
C51 C52 H52A 108.4(14) . . ?
C51 C52 H52B 109.4(12) . . ?
C51 C52 H52C 109.2(10) . . ?
C51 C52 C51A 62.6(11) . . ?
H52A C52 H52B 109.6(11) . . ?
H52A C52 H52C 109.5(14) . . ?
H52B C52 H52C 110.7(17) . . ?
C51A C52 H52A 64.3(14) . . ?
C51A C52 H52B 165.0(14) . . ?
C51A C52 H52C 84.3(13) . . ?
C52A C52 C51 62(5) . . ?
C52A C52 H52A 57(6) . . ?
C52A C52 H52B 94(4) . . ?
C52A C52 H52C 155(5) . . ?
C52A C52 C51A 71(4) . . ?
N15 N14A C51A 152(3) . . ?
C52 C51A C51 56.1(16) . . ?
N14A C51A C51 129(2) . . ?
N14A C51A C52 156.7(15) . . ?
N14A C51A C52A 179.9(3) . . ?
C52A C51A C51 51(2) . . ?
C52A C51A C52 23.3(15) . . ?
C51 C52A C51A 68.5(19) . . ?
C51 C52A H52D 44.7 . . ?
C51 C52A H52E 107.4 . . ?
C51 C52A H52F 141.0 . . ?
C52 C52A C51 93(6) . . ?
C52 C52A C51A 85(4) . . ?
C52 C52A H52D 113.3 . . ?
C52 C52A H52E 25.0 . . ?
C52 C52A H52F 126.2 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.4 . . ?
C51A C52A H52F 109.6 . . ?
H52D C52A H52E 109.4 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N14A N15 C53 129.2(19) . . ?
N15 C53 C54 179.91(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N15A C53A C54A 179.9(2) . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
N16 C55 C56 178(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 174.2(2) . . . . ?
Co1 N1 C4 N7 -175.1(2) . . . . ?
Co1 N1 C4 C5 4.2(3) . . . . ?
Co1 N2 C5 N8 -172.2(3) . . . . ?
Co1 N2 C5 C4 8.2(3) . . . . ?
Co1 N2 C8 C7 173.3(2) . . . . ?
Co1 N3 C9 C10 -179.0(2) . . . . ?
Co1 N3 C12 N9 179.8(3) . . . . ?
Co1 N3 C12 C13 0.4(4) . . . . ?
Co1 N4 C13 N10 -176.0(3) . . . . ?
Co1 N4 C13 C12 3.1(4) . . . . ?
Co1 N4 C16 C15 176.7(3) . . . . ?
Co1 N5 C17 C18 173.6(3) . . . . ?
Co1 N5 C20 N11 -174.2(3) . . . . ?
Co1 N5 C20 C21 5.6(4) . . . . ?
Co1 N6 C21 N12 180.0(3) . . . . ?
Co1 N6 C21 C20 -0.4(3) . . . . ?
Co1 N6 C24 C23 -178.9(2) . . . . ?
N1 C1 C2 C3 1.1(5) . . . . ?
N1 C4 C5 N2 -8.2(4) . . . . ?
N1 C4 C5 N8 172.2(3) . . . . ?
N3 C9 C10 C11 -0.6(5) . . . . ?
N3 C12 C13 N4 -2.3(4) . . . . ?
N3 C12 C13 N10 176.9(3) . . . . ?
N5 C17 C18 C19 -0.5(6) . . . . ?
N5 C20 C21 N6 -3.5(4) . . . . ?
N5 C20 C21 N12 176.2(3) . . . . ?
N7 C3 C25 C26 -178.1(3) . . . . ?
N7 C3 C25 C27 -58.1(4) . . . . ?
N7 C3 C25 C28 61.0(4) . . . . ?
N7 C4 C5 N2 171.1(3) . . . . ?
N7 C4 C5 N8 -8.5(4) . . . . ?
N8 C6 C7 C8 3.7(5) . . . . ?
N8 C6 C29 C30 51.7(4) . . . . ?
N8 C6 C29 C31 -66.7(4) . . . . ?
N8 C6 C29 C32 173.7(3) . . . . ?
N9 C11 C33 C34 176.7(3) . . . . ?
N9 C11 C33 C35 -63.7(4) . . . . ?
N9 C11 C33 C36 54.7(4) . . . . ?
N9 C12 C13 N4 178.3(3) . . . . ?
N9 C12 C13 N10 -2.6(5) . . . . ?
N10 C14 C15 C16 0.2(6) . . . . ?
N10 C14 C37 C38 61.5(6) . . . . ?
N10 C14 C37 C39 -57.0(6) . . . . ?
N10 C14 C37 C40 -178.8(5) . . . . ?
N10 C14 C37A C38A -25.1(11) . . . . ?
N10 C14 C37A C39A -142.8(8) . . . . ?
N10 C14 C37A C40A 96.9(10) . . . . ?
N11 C19 C41 C42 177.9(3) . . . . ?
N11 C19 C41 C43 -62.2(4) . . . . ?
N11 C19 C41 C44 56.0(4) . . . . ?
N11 C20 C21 N6 176.3(3) . . . . ?
N11 C20 C21 N12 -4.0(4) . . . . ?
N12 C22 C23 C24 -0.4(5) . . . . ?
N12 C22 C45 C46 54.1(4) . . . . ?
N12 C22 C45 C47 -64.9(4) . . . . ?
N12 C22 C45 C48 175.9(3) . . . . ?
C1 N1 C4 N7 2.5(5) . . . . ?
C1 N1 C4 C5 -178.2(3) . . . . ?
C1 C2 C3 N7 1.8(5) . . . . ?
C1 C2 C3 C25 -178.0(3) . . . . ?
C2 C3 C25 C26 1.6(5) . . . . ?
C2 C3 C25 C27 121.6(4) . . . . ?
C2 C3 C25 C28 -119.2(4) . . . . ?
C3 N7 C4 N1 0.3(5) . . . . ?
C3 N7 C4 C5 -178.9(3) . . . . ?
C4 N1 C1 C2 -3.2(4) . . . . ?
C4 N7 C3 C2 -2.5(5) . . . . ?
C4 N7 C3 C25 177.3(3) . . . . ?
C5 N2 C8 C7 -1.8(5) . . . . ?
C5 N8 C6 C7 -2.2(5) . . . . ?
C5 N8 C6 C29 177.0(3) . . . . ?
C6 N8 C5 N2 -1.5(5) . . . . ?
C6 N8 C5 C4 178.1(3) . . . . ?
C6 C7 C8 N2 -1.6(5) . . . . ?
C7 C6 C29 C30 -129.1(4) . . . . ?
C7 C6 C29 C31 112.5(4) . . . . ?
C7 C6 C29 C32 -7.1(5) . . . . ?
C8 N2 C5 N8 3.5(5) . . . . ?
C8 N2 C5 C4 -176.1(3) . . . . ?
C9 N3 C12 N9 0.3(5) . . . . ?
C9 N3 C12 C13 -179.2(3) . . . . ?
C9 C10 C11 N9 0.1(5) . . . . ?
C9 C10 C11 C33 -179.1(3) . . . . ?
C10 C11 C33 C34 -4.0(5) . . . . ?
C10 C11 C33 C35 115.6(4) . . . . ?
C10 C11 C33 C36 -126.1(3) . . . . ?
C11 N9 C12 N3 -0.8(5) . . . . ?
C11 N9 C12 C13 178.6(3) . . . . ?
C12 N3 C9 C10 0.5(5) . . . . ?
C12 N9 C11 C10 0.6(5) . . . . ?
C12 N9 C11 C33 179.8(3) . . . . ?
C13 N4 C16 C15 0.3(6) . . . . ?
C13 N10 C14 C15 0.7(5) . . . . ?
C13 N10 C14 C37 172.3(4) . . . . ?
C13 N10 C14 C37A -171.6(6) . . . . ?
C14 N10 C13 N4 -1.3(5) . . . . ?
C14 N10 C13 C12 179.7(3) . . . . ?
C14 C15 C16 N4 -0.7(6) . . . . ?
C15 C14 C37 C38 -127.4(6) . . . . ?
C15 C14 C37 C39 114.1(6) . . . . ?
C15 C14 C37 C40 -7.7(8) . . . . ?
C15 C14 C37A C38A 162.8(8) . . . . ?
C15 C14 C37A C39A 45.0(9) . . . . ?
C15 C14 C37A C40A -75.2(12) . . . . ?
C16 N4 C13 N10 0.8(5) . . . . ?
C16 N4 C13 C12 179.8(3) . . . . ?
C17 N5 C20 N11 0.4(5) . . . . ?
C17 N5 C20 C21 -179.9(3) . . . . ?
C17 C18 C19 N11 1.0(5) . . . . ?
C17 C18 C19 C41 -178.3(3) . . . . ?
C18 C19 C41 C42 -2.8(5) . . . . ?
C18 C19 C41 C43 117.1(4) . . . . ?
C18 C19 C41 C44 -124.7(4) . . . . ?
C19 N11 C20 N5 0.1(5) . . . . ?
C19 N11 C20 C21 -179.7(3) . . . . ?
C20 N5 C17 C18 -0.1(5) . . . . ?
C20 N11 C19 C18 -0.8(5) . . . . ?
C20 N11 C19 C41 178.5(3) . . . . ?
C21 N6 C24 C23 0.6(5) . . . . ?
C21 N12 C22 C23 1.3(5) . . . . ?
C21 N12 C22 C45 -179.5(3) . . . . ?
C22 N12 C21 N6 -1.4(5) . . . . ?
C22 N12 C21 C20 179.0(3) . . . . ?
C22 C23 C24 N6 -0.6(5) . . . . ?
C23 C22 C45 C46 -126.8(4) . . . . ?
C23 C22 C45 C47 114.2(4) . . . . ?
C23 C22 C45 C48 -4.9(5) . . . . ?
C24 N6 C21 N12 0.4(5) . . . . ?
C24 N6 C21 C20 -180.0(3) . . . . ?
C29 C6 C7 C8 -175.5(3) . . . . ?
C37 C14 C15 C16 -170.5(5) . . . . ?
C37A C14 C15 C16 172.3(7) . . . . ?
C45 C22 C23 C24 -179.5(3) . . . . ?
N14 C51 C51A C52 176.9(14) . . . . ?
N14 C51 C51A N14A 25(2) . . . . ?
N14 C51 C51A C52A -155(2) . . . . ?
N14 C51 C52A C52 -175(3) . . . . ?
N14 C51 C52A C51A 101(6) . . . . ?
C51 C52 C51A N14A 112(6) . . . . ?
C51 C52 C51A C52A -68(6) . . . . ?
C51 C52 C52A C51A 68(2) . . . . ?
C51 C51A C52A C52 -95(6) . . . . ?
C52 C51 C51A N14A -152(2) . . . . ?
C52 C51 C51A C52A 28(2) . . . . ?
C52 C51 C52A C51A -84(5) . . . . ?
C52 C51A C52A C51 95(6) . . . . ?
C51A C51 C52 C52A -82(6) . . . . ?
C51A C51 C52A C52 84(5) . . . . ?
C51A C52 C52A C51 -68(2) . . . . ?
C51A N14A N15 C53 -74(6) . . . . ?
C52A C51 C52 C51A 82(6) . . . . ?
C52A C51 C51A C52 -28(2) . . . . ?
C52A C51 C51A N14A 180.0 . . . . ?
C52A C52 C51A C51 68(6) . . . . ?
C52A C52 C51A N14A 179.87(5) . . . . ?
N15 N14A C51A C51 34(7) . . . . ?
N15 N14A C51A C52 -61(10) . . . . ?

# end Validation Reply Form
_olex2_date_sample_data_collection 2017-08-28
_olex2_date_sample_submission    2017-08-28
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id KC-2-088-CODTBppm
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT213_cb016               
;
PROBLEM: Atom C39A            has ADP max/min Ratio .....        4.8 prolat
RESPONSE: C39A is part of a partially occupied acetonitrile solvent molecule
that is undergoing considerable disorder.  The position of the molecule is
certainly shared over a variety of sites, with this being nothing but an 
average position.  The SIMU and RIGU commands have already been employed to
maintain reasonable displacement parameters.
;
# start Validation Reply Form
_vrf_PLAT413_cb016               
;
PROBLEM: Short Inter XH3 .. XHn     H27C     ..H56A             1.78 Ang.  
RESPONSE: H56A belongs to a partially occupied ACN site with very low
occupancy, 0.07.  The hydrogen atom positions on this solvent atom are
questionable.
;
_vrf_PLAT934_cb016               
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: These two reflections have observed intensities higher than expected
however there is no good reason to exclude them (i.e., blocked by the beamstop)
so they remain in the refinement.
;
