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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_19074
_database_code_depnum_ccdc_archive 'CCDC 1954952'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;Indiana University
United States of America
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
acabelof@iu.edu
vcarta@iu.edu
caulton@indiana.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H29 Co N5 O3 P, 0.25(C2 H3 N)'
_chemical_formula_sum            'C23.50 H29.75 Co N5.25 O3 P'
_chemical_formula_weight         523.67
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   17.002(4)
_cell_length_b                   17.002(4)
_cell_length_c                   17.320(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5006(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    173
_cell_measurement_theta_max      19.34
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2188
_exptl_crystal_preparation       Synthesized
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2753
_reflns_number_total             4437
_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       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+2.8174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(6)
 0.16(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C6A, C6B}
{C2A, C2B}
4. Restrained distances
 N1S-C2S
 1.13 with sigma of 0.02
 N1S-C3S
 2.58 with sigma of 0.02
 Co1A-P1 \\sim Co1B-P1
 with sigma of 0.02
 Co1A-N1A \\sim Co1B-N1B
 with sigma of 0.02
 Co1A-N4A \\sim Co1B-N4B
 with sigma of 0.02
 Co1A-N5A \\sim Co1B-N5B
 with sigma of 0.02
5. Restrained planarity
 C6B, N1B, C2B, C3B, C4B, C5B
 with sigma of 0.1
6. Rigid bond restraints
 N1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1B, C2B, C3B, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
7. Uiso/Uaniso restraints and constraints
N4A \\sim O1A \\sim O2A \\sim N4B \\sim O1B \\sim O2B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Co1A) = Uanis(Co1B)
Uanis(O1A) = Uanis(O1B)
Uanis(O2A) = Uanis(O2B)
Uanis(O3A) = Uanis(O3B)
Uanis(N4A) = Uanis(N4B)
Uanis(N5A) = Uanis(N5B)
Uanis(N1A) = Uanis(N1B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uiso(N1S) = Uiso(C2S)
Uiso(N1S) = Uiso(C2S) = Uiso(C3S)
8. Same fragment restrains
{N4A, O1A, O2A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N4B, O1B, O2B}
{C20A, C21A, C22A, C23A} sigma for 1-2: 0.02, 1-3: 0.04
{C16A, C17A, C19A, C18A} sigma for 1-2: 0.02, 1-3: 0.04
{C16A, C18A, C17A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
{C16A, C18A, C19A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
{C16A, C19A, C17A, C18A} sigma for 1-2: 0.02, 1-3: 0.04
{C16A, C19A, C18A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C16A, C17A, C18A, C19A}
{C16A, C17A, C18A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C21A, C23A, C22A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C22A, C21A, C23A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C22A, C23A, C21A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C23A, C21A, C22A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C23A, C22A, C21A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C20A, C21A, C22A, C23A}
{C16A, C17A, C18A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C21A, C22A, C23A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C16B, C17B, C18B, C19B}
{C16A, C17A, C18A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
{C20A, C21A, C22A, C23A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C20B, C21B, C22B, C23B}
9. Others
 Sof(Co1B)=Sof(N4B)=Sof(O1B)=Sof(O2B)=Sof(N5B)=Sof(O3B)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(N1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(C16B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20B)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(Co1A)=Sof(N4A)=Sof(O1A)=Sof(O2A)=Sof(N5A)=Sof(O3A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(N1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: N1S(0.25) C2S(0.25) C3S(0.25) H3SA(0.25) H3SB(0.25) H3SC(0.25)
10.a Riding coordinates:
 C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C17B(H17D,
 H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C21B(H21D,H21E,H21F),
 C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F), C3S(H3SA,H3SB,H3SC)
10.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB)
10.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C3B(H3B), C4B(H4B), C5B(H5B), C8(H8), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15)
10.d Fitted hexagon refined as free rotating group:
 N1A(C2A,C3A,C4A,C5A,C6A), N1B(C2B,C3B,C4B,C5B,C6B)
10.e Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.79861(11) 0.39375(10) 0.40529(9) 0.0244(5) Uani 0.885(3) 1 d D . P A
1
N4A N 0.7809(10) 0.3234(7) 0.3229(6) 0.026(3) Uani 0.885(3) 1 d D U P A 1
O1A O 0.8333(6) 0.2925(7) 0.2830(6) 0.033(3) Uani 0.885(3) 1 d D U P A 1
O2A O 0.7099(6) 0.3072(7) 0.3101(6) 0.034(2) Uani 0.885(3) 1 d D U P A 1
N5A N 0.9022(6) 0.3983(7) 0.3909(6) 0.035(3) Uani 0.885(3) 1 d D . P A 1
O3A O 0.9462(7) 0.4265(7) 0.4356(7) 0.063(3) Uani 0.885(3) 1 d . . P A 1
C1A C 0.8007(9) 0.5767(10) 0.4183(10) 0.034(4) Uani 0.885(3) 1 d . . P A 1
H1AA H 0.857174 0.587398 0.409385 0.040 Uiso 0.885(3) 1 calc R U P A 1
H1AB H 0.771545 0.626934 0.414576 0.040 Uiso 0.885(3) 1 calc R U P A 1
N1A N 0.7939(5) 0.4591(5) 0.4973(3) 0.030(2) Uani 0.885(3) 1 d DG U P A 1
C2A C 0.7890(5) 0.5408(5) 0.4970(4) 0.039(3) Uani 0.885(3) 1 d G U P A 1
C3A C 0.7810(6) 0.5815(4) 0.5661(5) 0.032(3) Uani 0.885(3) 1 d G U P A 1
H3A H 0.777639 0.637304 0.565855 0.038 Uiso 0.885(3) 1 calc R U P A 1
C4A C 0.7777(7) 0.5407(5) 0.6355(4) 0.032(4) Uani 0.885(3) 1 d G U P A 1
H4A H 0.772194 0.568543 0.682767 0.038 Uiso 0.885(3) 1 calc R U P A 1
C5A C 0.7826(6) 0.4591(6) 0.6359(3) 0.031(3) Uani 0.885(3) 1 d G U P A 1
H5A H 0.780365 0.431154 0.683336 0.037 Uiso 0.885(3) 1 calc R U P A 1
C6A C 0.7907(5) 0.4183(4) 0.5668(4) 0.033(3) Uani 0.885(3) 1 d G U P A 1
Co1B Co 0.7356(9) 0.3923(7) 0.4113(6) 0.0244(5) Uani 0.115(3) 1 d D . P A 2
N4B N 0.743(6) 0.331(6) 0.320(4) 0.026(3) Uani 0.115(3) 1 d D U P A 2
O1B O 0.811(5) 0.312(7) 0.296(7) 0.033(3) Uani 0.115(3) 1 d D U P A 2
O2B O 0.687(5) 0.290(6) 0.293(6) 0.034(2) Uani 0.115(3) 1 d D U P A 2
N5B N 0.637(3) 0.429(6) 0.414(7) 0.035(3) Uani 0.115(3) 1 d D . P A 2
O3B O 0.599(6) 0.425(6) 0.454(5) 0.063(3) Uani 0.115(3) 1 d . . P A 2
C1B C 0.768(9) 0.567(10) 0.417(10) 0.034(4) Uani 0.115(3) 1 d . . P A 2
H1BA H 0.806204 0.608175 0.402514 0.040 Uiso 0.115(3) 1 calc R U P A 2
H1BB H 0.715959 0.592651 0.420528 0.040 Uiso 0.115(3) 1 calc R U P A 2
N1B N 0.784(3) 0.459(4) 0.490(4) 0.030(2) Uani 0.115(3) 1 d DG U P A 2
C2B C 0.7890(5) 0.5408(5) 0.4970(4) 0.039(3) Uani 0.115(3) 1 d G U P A 2
C3B C 0.797(5) 0.584(4) 0.553(5) 0.032(3) Uani 0.115(3) 1 d G U P A 2
H3B H 0.797585 0.639515 0.548538 0.038 Uiso 0.115(3) 1 calc R U P A 2
C4B C 0.804(7) 0.546(6) 0.624(4) 0.032(4) Uani 0.115(3) 1 d G U P A 2
H4B H 0.811108 0.575683 0.669586 0.038 Uiso 0.115(3) 1 calc R U P A 2
C5B C 0.801(5) 0.464(6) 0.627(3) 0.031(3) Uani 0.115(3) 1 d G U P A 2
H5B H 0.807062 0.440011 0.676405 0.037 Uiso 0.115(3) 1 calc R U P A 2
C6B C 0.7907(5) 0.4183(4) 0.5668(4) 0.033(3) Uani 0.115(3) 1 d G U P A 2
P1 P 0.76356(19) 0.50623(19) 0.34528(14) 0.0314(8) Uani 1 1 d D . . . .
N2 N 0.7847(6) 0.2336(5) 0.4758(4) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.7866(6) 0.3120(5) 0.4804(4) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.7884(6) 0.3367(6) 0.5550(5) 0.021(3) Uani 1 1 d . . . . .
C8 C 0.7883(5) 0.2690(6) 0.6007(5) 0.023(2) Uani 1 1 d . . . . .
H8 H 0.789909 0.265884 0.655412 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7852(6) 0.2081(7) 0.5490(5) 0.024(3) Uani 1 1 d . . . . .
C10 C 0.7849(6) 0.1229(6) 0.5652(5) 0.021(3) Uani 1 1 d . . . . .
C11 C 0.7811(8) 0.0666(7) 0.5069(6) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.779082 0.083717 0.454696 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7801(9) -0.0105(8) 0.5216(7) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.774160 -0.046672 0.480158 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7876(8) -0.0386(8) 0.5968(8) 0.050(4) Uani 1 1 d . . . . .
H13 H 0.787821 -0.093482 0.607338 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7946(8) 0.0154(7) 0.6553(6) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.802042 -0.002210 0.706812 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7911(7) 0.0949(7) 0.6402(6) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.792977 0.131121 0.681878 0.044 Uiso 1 1 calc R U . . .
C16A C 0.6534(8) 0.5140(7) 0.3449(7) 0.041(4) Uani 0.885(3) 1 d D . P A 1
C17A C 0.6203(11) 0.4678(8) 0.4134(11) 0.058(5) Uani 0.885(3) 1 d D . P A 1
H17A H 0.562742 0.467622 0.410852 0.087 Uiso 0.885(3) 1 calc R U P A 1
H17B H 0.637230 0.492577 0.461755 0.087 Uiso 0.885(3) 1 calc R U P A 1
H17C H 0.639798 0.413566 0.411598 0.087 Uiso 0.885(3) 1 calc R U P A 1
C18A C 0.6268(10) 0.5993(8) 0.3522(10) 0.065(5) Uani 0.885(3) 1 d D . P A 1
H18A H 0.569229 0.601685 0.350561 0.097 Uiso 0.885(3) 1 calc R U P A 1
H18B H 0.648569 0.630094 0.309402 0.097 Uiso 0.885(3) 1 calc R U P A 1
H18C H 0.645475 0.620998 0.401317 0.097 Uiso 0.885(3) 1 calc R U P A 1
C19A C 0.6185(10) 0.4785(8) 0.2716(8) 0.054(5) Uani 0.885(3) 1 d D . P A 1
H19A H 0.616906 0.421065 0.276499 0.081 Uiso 0.885(3) 1 calc R U P A 1
H19B H 0.651093 0.492967 0.227208 0.081 Uiso 0.885(3) 1 calc R U P A 1
H19C H 0.564998 0.498572 0.264150 0.081 Uiso 0.885(3) 1 calc R U P A 1
C20A C 0.8082(8) 0.5384(7) 0.2526(6) 0.034(3) Uani 0.885(3) 1 d D . P A 1
C21A C 0.8977(9) 0.5507(10) 0.2665(8) 0.059(5) Uani 0.885(3) 1 d D . P A 1
H21A H 0.921832 0.571504 0.219366 0.089 Uiso 0.885(3) 1 d R U P A 1
H21B H 0.922022 0.500254 0.279736 0.089 Uiso 0.885(3) 1 d R U P A 1
H21C H 0.905632 0.588054 0.308866 0.089 Uiso 0.885(3) 1 d R U P A 1
C22A C 0.7744(9) 0.6165(8) 0.2235(9) 0.051(5) Uani 0.885(3) 1 d D . P A 1
H22A H 0.796906 0.629066 0.172863 0.077 Uiso 0.885(3) 1 d R U P A 1
H22B H 0.786956 0.658586 0.260053 0.077 Uiso 0.885(3) 1 d R U P A 1
H22C H 0.717176 0.611406 0.218823 0.077 Uiso 0.885(3) 1 d R U P A 1
C23A C 0.7990(11) 0.4753(7) 0.1903(7) 0.057(5) Uani 0.885(3) 1 d D . P A 1
H23A H 0.745802 0.453267 0.192882 0.086 Uiso 0.885(3) 1 d R U P A 1
H23B H 0.837592 0.433357 0.198912 0.086 Uiso 0.885(3) 1 d R U P A 1
H23C H 0.807552 0.498617 0.139212 0.086 Uiso 0.885(3) 1 d R U P A 1
C16B C 0.691(5) 0.547(4) 0.257(4) 0.041(4) Uani 0.115(3) 1 d D . P A 2
C17B C 0.732(6) 0.620(5) 0.222(8) 0.058(5) Uani 0.115(3) 1 d D . P A 2
H17D H 0.770178 0.611566 0.180559 0.087 Uiso 0.115(3) 1 d R U P A 2
H17E H 0.752678 0.657136 0.259569 0.087 Uiso 0.115(3) 1 d R U P A 2
H17F H 0.682848 0.640766 0.199729 0.087 Uiso 0.115(3) 1 d R U P A 2
C18B C 0.602(5) 0.566(6) 0.257(8) 0.065(5) Uani 0.115(3) 1 d D . P A 2
H18D H 0.587484 0.513490 0.277092 0.097 Uiso 0.115(3) 1 d R U P A 2
H18E H 0.566974 0.579990 0.214882 0.097 Uiso 0.115(3) 1 d R U P A 2
H18F H 0.597444 0.604400 0.298952 0.097 Uiso 0.115(3) 1 d R U P A 2
C19B C 0.704(6) 0.479(4) 0.200(6) 0.054(5) Uani 0.115(3) 1 d D . P A 2
H19D H 0.756875 0.478058 0.178844 0.081 Uiso 0.115(3) 1 d R U P A 2
H19E H 0.665555 0.488728 0.159044 0.081 Uiso 0.115(3) 1 d R U P A 2
H19F H 0.692245 0.427708 0.224344 0.081 Uiso 0.115(3) 1 d R U P A 2
C20B C 0.872(4) 0.519(4) 0.329(3) 0.034(3) Uani 0.115(3) 1 d D . P A 2
C21B C 0.899(7) 0.605(4) 0.329(5) 0.059(5) Uani 0.115(3) 1 d D . P A 2
H21D H 0.948037 0.609346 0.358374 0.089 Uiso 0.115(3) 1 d R U P A 2
H21E H 0.858587 0.637956 0.352074 0.089 Uiso 0.115(3) 1 d R U P A 2
H21F H 0.908487 0.621566 0.275384 0.089 Uiso 0.115(3) 1 d R U P A 2
C22B C 0.920(7) 0.473(5) 0.388(4) 0.051(5) Uani 0.115(3) 1 d D . P A 2
H22D H 0.900016 0.419319 0.391461 0.077 Uiso 0.115(3) 1 d R U P A 2
H22E H 0.915216 0.499329 0.437761 0.077 Uiso 0.115(3) 1 d R U P A 2
H22F H 0.975776 0.471709 0.372431 0.077 Uiso 0.115(3) 1 d R U P A 2
C23B C 0.887(8) 0.484(5) 0.248(3) 0.057(5) Uani 0.115(3) 1 d D . P A 2
H23D H 0.935813 0.453030 0.250356 0.086 Uiso 0.115(3) 1 d R U P A 2
H23E H 0.893192 0.526390 0.210336 0.086 Uiso 0.115(3) 1 d R U P A 2
H23F H 0.843343 0.450040 0.233316 0.086 Uiso 0.115(3) 1 d R U P A 2
N1S N 0.488(5) 0.527(3) -0.117(2) 0.089(16) Uiso 0.25 1 d D . P B -1
C2S C 0.506(7) 0.522(6) -0.053(4) 0.089(16) Uiso 0.25 1 d D . P B -1
C3S C 0.515(8) 0.499(10) 0.028(3) 0.089(16) Uiso 0.25 1 d D . P B -1
H3SA H 0.498683 0.444810 0.039589 0.134 Uiso 0.25 1 d R U P B -1
H3SB H 0.475503 0.535710 0.047129 0.134 Uiso 0.25 1 d R U P B -1
H3SC H 0.565783 0.509560 0.052169 0.134 Uiso 0.25 1 d R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A N4A 1.886(10) . ?
Co1A N5A 1.780(11) . ?
Co1A N1A 1.945(5) . ?
Co1A P1 2.257(4) . ?
Co1A N3 1.915(8) . ?
N4A O1A 1.244(15) . ?
N4A O2A 1.258(15) . ?
N5A O3A 1.178(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.506(19) . ?
C1A P1 1.852(17) . ?
N1A C2A 1.3900 . ?
N1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7 1.403(12) . ?
Co1B N4B 1.90(3) . ?
Co1B N5B 1.79(3) . ?
Co1B N1B 1.94(3) . ?
Co1B P1 2.299(12) . ?
Co1B N3 2.012(14) . ?
N4B O1B 1.26(3) . ?
N4B O2B 1.27(3) . ?
N5B O3B 0.95(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.50(16) . ?
C1B P1 1.62(17) . ?
N1B C2B 1.41(7) . ?
N1B C6B 1.51(9) . ?
C2B C3B 1.22(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.32(8) . ?
C6B C7 1.403(12) . ?
P1 C16A 1.877(14) . ?
P1 C20A 1.859(12) . ?
P1 C16B 2.08(7) . ?
P1 C20B 1.87(7) . ?
N2 N3 1.335(12) . ?
N2 C9 1.341(11) . ?
N3 C7 1.360(11) . ?
C7 C8 1.396(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(14) . ?
C9 C10 1.475(15) . ?
C10 C11 1.392(14) . ?
C10 C15 1.388(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(16) . ?
C15 H15 0.9500 . ?
C16A C17A 1.530(16) . ?
C16A C18A 1.525(15) . ?
C16A C19A 1.526(14) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.554(16) . ?
C20A C22A 1.531(14) . ?
C20A C23A 1.531(13) . ?
C21A H21A 0.9792 . ?
C21A H21B 0.9803 . ?
C21A H21C 0.9798 . ?
C22A H22A 0.9798 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9801 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9799 . ?
C16B C17B 1.54(2) . ?
C16B C18B 1.54(2) . ?
C16B C19B 1.54(2) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9801 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9799 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9801 . ?
C20B C21B 1.53(2) . ?
C20B C22B 1.53(2) . ?
C20B C23B 1.53(2) . ?
C21B H21D 0.9799 . ?
C21B H21E 0.9799 . ?
C21B H21F 0.9802 . ?
C22B H22D 0.9798 . ?
C22B H22E 0.9802 . ?
C22B H22F 0.9799 . ?
C23B H23D 0.9799 . ?
C23B H23E 0.9802 . ?
C23B H23F 0.9801 . ?
N1S C2S 1.15(3) . ?
C2S C3S 1.46(5) . ?
C3S H3SA 0.9799 . ?
C3S H3SB 0.9799 . ?
C3S H3SC 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
N4A Co1A N1A 167.4(6) . . ?
N4A Co1A P1 98.5(4) . . ?
N4A Co1A N3 92.1(4) . . ?
N5A Co1A N4A 94.6(6) . . ?
N5A Co1A N1A 97.5(5) . . ?
N5A Co1A P1 99.2(4) . . ?
N5A Co1A N3 103.5(4) . . ?
N1A Co1A P1 83.2(3) . . ?
N3 Co1A N1A 81.6(4) . . ?
N3 Co1A P1 154.1(3) . . ?
O1A N4A Co1A 125.0(10) . . ?
O1A N4A O2A 119.8(10) . . ?
O2A N4A Co1A 115.2(12) . . ?
O3A N5A Co1A 123.7(10) . . ?
H1AA C1A H1AB 108.4 . . ?
C2A C1A H1AA 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
C2A C1A P1 108.1(10) . . ?
P1 C1A H1AA 110.1 . . ?
P1 C1A H1AB 110.1 . . ?
C2A N1A Co1A 124.7(5) . . ?
C2A N1A C6A 120.0 . . ?
C6A N1A Co1A 115.2(5) . . ?
N1A C2A C1A 113.6(8) . . ?
C3A C2A C1A 126.2(8) . . ?
C3A C2A N1A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N1A C6A C7 111.7(7) . . ?
C5A C6A N1A 120.0 . . ?
C5A C6A C7 128.0(7) . . ?
N4B Co1B N1B 151(3) . . ?
N4B Co1B P1 92(3) . . ?
N4B Co1B N3 95(4) . . ?
N5B Co1B N4B 106(5) . . ?
N5B Co1B N1B 100(4) . . ?
N5B Co1B P1 85(4) . . ?
N5B Co1B N3 129(4) . . ?
N1B Co1B P1 77(3) . . ?
N1B Co1B N3 78(3) . . ?
N3 Co1B P1 141.2(8) . . ?
O1B N4B Co1B 118(8) . . ?
O1B N4B O2B 115(5) . . ?
O2B N4B Co1B 124(7) . . ?
O3B N5B Co1B 129(10) . . ?
H1BA C1B H1BB 106.6 . . ?
C2B C1B H1BA 106.8 . . ?
C2B C1B H1BB 106.8 . . ?
C2B C1B P1 122(10) . . ?
P1 C1B H1BA 106.8 . . ?
P1 C1B H1BB 106.8 . . ?
C2B N1B Co1B 132(5) . . ?
C2B N1B C6B 111(2) . . ?
C6B N1B Co1B 113(4) . . ?
C1B C2B N1B 101(7) . . ?
C1B C2B C3B 126(8) . . ?
N1B C2B C3B 132(6) . . ?
C2B C3B H3B 122.2 . . ?
C4B C3B C2B 116(4) . . ?
C4B C3B H3B 122.2 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 118.0 . . ?
C6B C5B C4B 124(4) . . ?
C6B C5B H5B 118.0 . . ?
N1B C6B C7 108.5(18) . . ?
C5B C6B N1B 117(5) . . ?
C5B C6B C7 135(4) . . ?
C1A P1 Co1A 98.2(5) . . ?
C1A P1 C16A 107.2(7) . . ?
C1A P1 C20A 105.1(7) . . ?
C1B P1 Co1B 99(6) . . ?
C1B P1 C16B 112(6) . . ?
C1B P1 C20B 90(6) . . ?
C16A P1 Co1A 108.9(4) . . ?
C20A P1 Co1A 122.6(4) . . ?
C20A P1 C16A 112.6(6) . . ?
C16B P1 Co1B 122(2) . . ?
C20B P1 Co1B 112(2) . . ?
C20B P1 C16B 116(3) . . ?
N3 N2 C9 105.4(8) . . ?
N2 N3 Co1A 133.4(6) . . ?
N2 N3 Co1B 129.2(7) . . ?
N2 N3 C7 111.5(8) . . ?
C7 N3 Co1A 114.8(7) . . ?
C7 N3 Co1B 111.4(8) . . ?
N3 C7 C6A 116.4(8) . . ?
N3 C7 C6B 116.4(8) . . ?
N3 C7 C8 106.5(9) . . ?
C8 C7 C6A 137.1(8) . . ?
C8 C7 C6B 137.1(8) . . ?
C7 C8 H8 127.7 . . ?
C9 C8 C7 104.7(8) . . ?
C9 C8 H8 127.7 . . ?
N2 C9 C8 112.0(10) . . ?
N2 C9 C10 119.8(9) . . ?
C8 C9 C10 128.2(8) . . ?
C11 C10 C9 122.5(9) . . ?
C15 C10 C9 120.9(9) . . ?
C15 C10 C11 116.5(10) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.5(10) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(12) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.9(12) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(11) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(11) . . ?
C14 C15 H15 119.4 . . ?
C17A C16A P1 109.2(10) . . ?
C18A C16A P1 111.3(10) . . ?
C18A C16A C17A 108.4(12) . . ?
C19A C16A P1 111.3(10) . . ?
C19A C16A C17A 107.4(12) . . ?
C19A C16A C18A 109.2(12) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A P1 107.8(8) . . ?
C22A C20A P1 112.7(9) . . ?
C22A C20A C21A 107.6(11) . . ?
C22A C20A C23A 109.7(10) . . ?
C23A C20A P1 111.1(9) . . ?
C23A C20A C21A 107.7(12) . . ?
C20A C21A H21A 109.3 . . ?
C20A C21A H21B 109.4 . . ?
C20A C21A H21C 109.8 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.4 . . ?
C20A C22A H22A 109.7 . . ?
C20A C22A H22B 109.8 . . ?
C20A C22A H22C 108.9 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 109.2 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.7 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C17B C16B P1 107(6) . . ?
C17B C16B C18B 106(3) . . ?
C18B C16B P1 130(6) . . ?
C19B C16B P1 98(5) . . ?
C19B C16B C17B 107(3) . . ?
C19B C16B C18B 107(3) . . ?
C16B C17B H17D 118.5 . . ?
C16B C17B H17E 114.7 . . ?
C16B C17B H17F 94.0 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 93.8 . . ?
C16B C18B H18E 130.2 . . ?
C16B C18B H18F 102.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C19B H19D 112.4 . . ?
C16B C19B H19E 104.1 . . ?
C16B C19B H19F 111.8 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B P1 114(6) . . ?
C22B C20B P1 112(5) . . ?
C22B C20B C21B 109(3) . . ?
C22B C20B C23B 109(3) . . ?
C23B C20B P1 105(6) . . ?
C23B C20B C21B 108(3) . . ?
C20B C21B H21D 109.6 . . ?
C20B C21B H21E 109.6 . . ?
C20B C21B H21F 109.1 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.3 . . ?
C20B C22B H22E 108.4 . . ?
C20B C22B H22F 110.8 . . ?
H22D C22B H22E 109.4 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23D 108.7 . . ?
C20B C23B H23E 110.2 . . ?
C20B C23B H23F 109.6 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N1S C2S C3S 165(10) . . ?
C2S C3S H3SA 115.4 . . ?
C2S C3S H3SB 94.8 . . ?
C2S C3S H3SC 117.0 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3A H3A N2 0.95 2.62 3.539(12) 164.2 4_656 yes
C5A H5A O1A 0.95 2.41 3.331(12) 164.3 8_545 yes
C3B H3B N2 0.95 2.56 3.49(8) 166.2 4_656 yes
C8 H8 O1A 0.95 2.49 3.343(14) 149.4 8_545 yes
C8 H8 O1B 0.95 2.58 3.48(13) 158.5 8_545 yes
C19A H19A O2A 0.98 2.57 3.368(18) 138.9 . yes
C21A H21B N5A 0.98 2.61 3.371(18) 134.3 . yes
C17B H17E O2B 0.98 2.64 3.22(12) 118.0 5_655 yes
C19B H19F N4B 0.98 2.49 3.32(16) 142.9 . yes
C19B H19F O2B 0.98 2.62 3.59(15) 170.4 . yes
C23B H23F O1B 0.98 2.65 3.31(16) 125.0 . yes

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
Co1A N1A C2A C1A -9.2(9) . . . . ?
Co1A N1A C2A C3A 175.9(7) . . . . ?
Co1A N1A C6A C5A -176.3(6) . . . . ?
Co1A N1A C6A C7 -2.4(8) . . . . ?
Co1A P1 C16A C17A 26.2(10) . . . . ?
Co1A P1 C16A C18A 145.8(9) . . . . ?
Co1A P1 C16A C19A -92.1(9) . . . . ?
Co1A P1 C20A C21A -61.7(9) . . . . ?
Co1A P1 C20A C22A 179.8(8) . . . . ?
Co1A P1 C20A C23A 56.2(11) . . . . ?
Co1A N3 C7 C6A 6.2(12) . . . . ?
Co1A N3 C7 C8 -173.1(7) . . . . ?
N4A Co1A N5A O3A -168.1(12) . . . . ?
N5A Co1A N4A O1A 4.8(11) . . . . ?
N5A Co1A N4A O2A -176.4(9) . . . . ?
C1A C2A C3A C4A -174.1(10) . . . . ?
C1A P1 C16A C17A -79.2(11) . . . . ?
C1A P1 C16A C18A 40.4(12) . . . . ?
C1A P1 C16A C19A 162.5(10) . . . . ?
C1A P1 C20A C21A 48.8(11) . . . . ?
C1A P1 C20A C22A -69.8(11) . . . . ?
C1A P1 C20A C23A 166.6(11) . . . . ?
N1A Co1A N4A O1A -158.4(18) . . . . ?
N1A Co1A N4A O2A 20(3) . . . . ?
N1A Co1A N5A O3A 8.3(12) . . . . ?
N1A C2A C3A C4A 0.0 . . . . ?
N1A C6A C7 N3 -2.5(12) . . . . ?
N1A C6A C7 C8 176.6(11) . . . . ?
C2A C1A P1 Co1A -35.0(10) . . . . ?
C2A C1A P1 C16A 77.8(10) . . . . ?
C2A C1A P1 C20A -162.2(9) . . . . ?
C2A N1A C6A C5A 0.0 . . . . ?
C2A N1A C6A C7 173.9(9) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A N1A 0.0 . . . . ?
C4A C5A C6A C7 -172.9(10) . . . . ?
C5A C6A C7 N3 170.9(8) . . . . ?
C5A C6A C7 C8 -10.1(18) . . . . ?
C6A N1A C2A C1A 174.8(9) . . . . ?
C6A N1A C2A C3A 0.0 . . . . ?
C6A C7 C8 C9 -180.0(13) . . . . ?
Co1B N1B C2B C1B -15(8) . . . . ?
Co1B N1B C2B C3B 154(7) . . . . ?
Co1B N1B C6B C5B -161(6) . . . . ?
Co1B N1B C6B C7 22(3) . . . . ?
Co1B P1 C20B C21B -147(4) . . . . ?
Co1B P1 C20B C22B -24(4) . . . . ?
Co1B P1 C20B C23B 94(4) . . . . ?
Co1B N3 C7 C6B -28.1(12) . . . . ?
Co1B N3 C7 C8 152.5(8) . . . . ?
N4B Co1B N5B O3B 125(15) . . . . ?
N5B Co1B N4B O1B 166(11) . . . . ?
N5B Co1B N4B O2B -35(13) . . . . ?
C1B C2B C3B C4B 170(8) . . . . ?
C1B P1 C20B C21B -47(7) . . . . ?
C1B P1 C20B C22B 76(7) . . . . ?
C1B P1 C20B C23B -166(7) . . . . ?
N1B Co1B N4B O1B 15(17) . . . . ?
N1B Co1B N4B O2B 174(9) . . . . ?
N1B Co1B N5B O3B -69(15) . . . . ?
N1B C2B C3B C4B 2(6) . . . . ?
N1B C6B C7 N3 5(2) . . . . ?
N1B C6B C7 C8 -176(2) . . . . ?
C2B C1B P1 Co1B 26(11) . . . . ?
C2B C1B P1 C16B 156(9) . . . . ?
C2B C1B P1 C20B -86(11) . . . . ?
C2B N1B C6B C5B 0(3) . . . . ?
C2B N1B C6B C7 -177(2) . . . . ?
C2B C3B C4B C5B -1(2) . . . . ?
C3B C4B C5B C6B -1(3) . . . . ?
C4B C5B C6B N1B 1(5) . . . . ?
C4B C5B C6B C7 177(3) . . . . ?
C5B C6B C7 N3 -171(5) . . . . ?
C5B C6B C7 C8 8(6) . . . . ?
C6B N1B C2B C1B -172(7) . . . . ?
C6B N1B C2B C3B -2(4) . . . . ?
C6B C7 C8 C9 -180.0(13) . . . . ?
P1 Co1A N4A O1A 104.8(10) . . . . ?
P1 Co1A N4A O2A -76.3(9) . . . . ?
P1 Co1A N5A O3A 92.6(11) . . . . ?
P1 C1A C2A N1A 31.0(11) . . . . ?
P1 C1A C2A C3A -154.6(7) . . . . ?
P1 Co1B N4B O1B 80(11) . . . . ?
P1 Co1B N4B O2B -120(12) . . . . ?
P1 Co1B N5B O3B -145(15) . . . . ?
P1 C1B C2B N1B -12(12) . . . . ?
P1 C1B C2B C3B 177(8) . . . . ?
N2 N3 C7 C6A 179.8(9) . . . . ?
N2 N3 C7 C6B 179.8(9) . . . . ?
N2 N3 C7 C8 0.5(12) . . . . ?
N2 C9 C10 C11 -2.6(17) . . . . ?
N2 C9 C10 C15 175.3(10) . . . . ?
N3 Co1A N4A O1A -98.9(11) . . . . ?
N3 Co1A N4A O2A 80.0(10) . . . . ?
N3 Co1A N5A O3A -74.9(12) . . . . ?
N3 Co1B N4B O1B -61(11) . . . . ?
N3 Co1B N4B O2B 98(12) . . . . ?
N3 Co1B N5B O3B 13(18) . . . . ?
N3 N2 C9 C8 -0.7(12) . . . . ?
N3 N2 C9 C10 -178.9(9) . . . . ?
N3 C7 C8 C9 -0.8(11) . . . . ?
C7 C8 C9 N2 1.0(12) . . . . ?
C7 C8 C9 C10 179.0(11) . . . . ?
C8 C9 C10 C11 179.5(11) . . . . ?
C8 C9 C10 C15 -2.6(18) . . . . ?
C9 N2 N3 Co1A 172.1(8) . . . . ?
C9 N2 N3 Co1B -145.6(9) . . . . ?
C9 N2 N3 C7 0.1(13) . . . . ?
C9 C10 C11 C12 -179.3(12) . . . . ?
C9 C10 C15 C14 -176.9(11) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C11 C10 C15 C14 1.1(17) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C10 -4(2) . . . . ?
C15 C10 C11 C12 2.7(19) . . . . ?
C16A P1 C20A C21A 165.2(9) . . . . ?
C16A P1 C20A C22A 46.6(11) . . . . ?
C16A P1 C20A C23A -77.0(11) . . . . ?
C20A P1 C16A C17A 165.7(9) . . . . ?
C20A P1 C16A C18A -74.7(11) . . . . ?
C20A P1 C16A C19A 47.4(10) . . . . ?
C16B P1 C20B C21B 68(4) . . . . ?
C16B P1 C20B C22B -169(4) . . . . ?
C16B P1 C20B C23B -51(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(6)
2 0.16(6)

####################################################################### 
# 
# 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_mo_17129_0ma
_database_code_depnum_ccdc_archive 'CCDC 1954957'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;Indiana University
United States of America
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H31 Co N6 O6 P, C H2 Cl2'
_chemical_formula_sum            'C24 H33 Cl2 Co N6 O6 P'
_chemical_formula_weight         662.36
_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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.203(4)
_cell_length_b                   13.355(4)
_cell_length_c                   12.931(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.797(8)
_cell_angle_gamma                90
_cell_volume                     2970.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0
_cell_measurement_reflns_used    1679
_cell_measurement_theta_min      3
_cell_measurement_theta_max      19
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 
'vapor diffusion of cyclohexane in dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17205
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2469
_reflns_number_total             4789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.1040
_refine_ls_restrained_S_all      0.995
_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)+(0.1509P)²+11.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.3087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-Cl2 \\sim C24-Cl12
 with sigma of 0.02
 C24-Cl1 \\sim C24-Cl11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl11) = Uanis(Cl1) = Uanis(Cl12) = Uanis(Cl2)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H24C)=Sof(H24D)=Sof(Cl12)=Sof(Cl11)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(Cl2)=Sof(Cl1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C24(H24A,H24B), C24(H24C,H24D)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C3(H3A), C5(H5), C15(H15), C11(H11), C12(H12), C13(H13),
 C14(H14)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74315(9) 0.60299(10) 0.54613(9) 0.0374(5) Uani 1 1 d . . . . .
P1 P 0.83316(18) 0.5660(2) 0.67518(19) 0.0397(7) Uani 1 1 d . . . . .
O4 O 0.7236(5) 0.7813(5) 0.6592(5) 0.0476(19) Uani 1 1 d . . . . .
O1 O 0.7887(5) 0.6456(6) 0.3488(5) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.7560(5) 0.8076(5) 0.5030(5) 0.058(2) Uani 1 1 d . . . . .
N1 N 0.6662(5) 0.5898(5) 0.6558(5) 0.0360(18) Uani 1 1 d . . . . .
N2 N 0.6481(5) 0.6288(5) 0.4665(6) 0.0372(18) Uani 1 1 d . . . . .
N3 N 0.6285(6) 0.6462(6) 0.3681(6) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.661734 0.658233 0.318555 0.050 Uiso 1 1 calc R U . . .
N5 N 0.7435(5) 0.7480(6) 0.5746(6) 0.041(2) Uani 1 1 d . . . . .
O2 O 0.8823(5) 0.5991(6) 0.4458(6) 0.060(2) Uani 1 1 d . . . . .
N6 N 0.7290(6) 0.4648(6) 0.5000(7) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.8127(6) 0.6173(6) 0.4354(6) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.5820(7) 0.6133(6) 0.5176(7) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.7669(7) 0.4254(7) 0.4286(7) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.6868(7) 0.5842(7) 0.7581(7) 0.038(2) Uani 1 1 d . . . . .
O5 O 0.6669(6) 0.4170(6) 0.5222(7) 0.075(3) Uani 1 1 d . . . . .
C4 C 0.5525(7) 0.5722(7) 0.8007(7) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.513103 0.563021 0.850496 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5163(6) 0.6206(6) 0.4497(7) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.487300 0.556589 0.446711 0.045 Uiso 1 1 calc R U . . .
H8B H 0.480735 0.674539 0.471822 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5924(6) 0.5932(7) 0.6285(7) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.5492(7) 0.6428(7) 0.3547(7) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6285(7) 0.5731(7) 0.8320(7) 0.044(2) Uani 1 1 d . . . . .
H3A H 0.641883 0.566275 0.903185 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5087(7) 0.6609(7) 0.2552(7) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.5317(7) 0.5845(7) 0.6970(7) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.478860 0.586770 0.674549 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5466(7) 0.6450(8) 0.1606(7) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.599189 0.623486 0.159975 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4324(7) 0.6918(8) 0.2548(8) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.406388 0.703003 0.318023 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9245(7) 0.6473(8) 0.6955(8) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.7697(7) 0.5996(8) 0.7845(7) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.783852 0.558124 0.845336 0.052 Uiso 1 1 calc R U . . .
H1B H 0.778356 0.670688 0.803167 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8582(7) 0.4305(8) 0.6971(8) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.7792(8) 0.3735(8) 0.7201(9) 0.058(3) Uani 1 1 d . . . . .
H17A H 0.758602 0.396580 0.786173 0.087 Uiso 1 1 calc R U . . .
H17B H 0.789011 0.301269 0.723565 0.087 Uiso 1 1 calc R U . . .
H17C H 0.741397 0.387496 0.664596 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3938(8) 0.7066(9) 0.1610(9) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.341406 0.729081 0.160165 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9948(7) 0.6001(9) 0.6465(9) 0.059(3) Uani 1 1 d . . . . .
H22A H 1.006656 0.536509 0.681037 0.089 Uiso 1 1 calc R U . . .
H22B H 1.039428 0.645359 0.653746 0.089 Uiso 1 1 calc R U . . .
H22C H 0.983968 0.587938 0.572990 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4307(9) 0.6891(9) 0.0698(8) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.402968 0.696554 0.006217 0.078 Uiso 1 1 calc R U . . .
C14 C 0.5066(8) 0.6610(9) 0.0692(8) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.532236 0.652305 0.005224 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8970(8) 0.3815(8) 0.6056(9) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.865441 0.392713 0.543074 0.083 Uiso 1 1 calc R U . . .
H19B H 0.901997 0.309361 0.618189 0.083 Uiso 1 1 calc R U . . .
H19C H 0.948759 0.410626 0.596487 0.083 Uiso 1 1 calc R U . . .
C21 C 0.9105(7) 0.7518(8) 0.6482(9) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.891931 0.744675 0.576622 0.086 Uiso 1 1 calc R U . . .
H21B H 0.959274 0.789812 0.649411 0.086 Uiso 1 1 calc R U . . .
H21C H 0.871455 0.787477 0.688580 0.086 Uiso 1 1 calc R U . . .
C23 C 0.9405(8) 0.6609(9) 0.8120(8) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.895287 0.692044 0.844107 0.092 Uiso 1 1 calc R U . . .
H23B H 0.986164 0.703809 0.822220 0.092 Uiso 1 1 calc R U . . .
H23C H 0.950258 0.595374 0.843774 0.092 Uiso 1 1 calc R U . . .
C18 C 0.9080(9) 0.4136(9) 0.7950(10) 0.068(4) Uani 1 1 d . . . . .
H18A H 0.958062 0.447678 0.787656 0.102 Uiso 1 1 calc R U . . .
H18B H 0.916808 0.341659 0.804673 0.102 Uiso 1 1 calc R U . . .
H18C H 0.880917 0.440570 0.855015 0.102 Uiso 1 1 calc R U . . .
C24 C 0.7791(10) 0.4792(11) 0.1683(11) 0.089(4) Uani 1 1 d D . . . .
H24A H 0.776337 0.550358 0.147175 0.107 Uiso 0.560(7) 1 calc R U P A 1
H24B H 0.805150 0.475765 0.236991 0.107 Uiso 0.560(7) 1 calc R U P A 1
H24C H 0.782843 0.455675 0.240841 0.107 Uiso 0.440(7) 1 calc R U P A 2
H24D H 0.770713 0.552523 0.169339 0.107 Uiso 0.440(7) 1 calc R U P A 2
Cl2 Cl 0.6812(6) 0.4280(7) 0.1768(9) 0.1194(18) Uani 0.560(7) 1 d D . P A 1
Cl1 Cl 0.8325(7) 0.4118(7) 0.0788(8) 0.1194(18) Uani 0.560(7) 1 d D . P A 1
Cl12 Cl 0.7008(8) 0.4218(8) 0.1073(11) 0.1194(18) Uani 0.440(7) 1 d D . P A 2
Cl11 Cl 0.8687(8) 0.4519(10) 0.1034(10) 0.1194(18) Uani 0.440(7) 1 d D . P A 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
Co1 P1 2.314(3) . ?
Co1 N1 1.962(8) . ?
Co1 N2 1.950(8) . ?
Co1 N5 1.971(8) . ?
Co1 N6 1.954(9) . ?
Co1 N4 1.888(9) . ?
P1 C20 1.925(12) . ?
P1 C1 1.852(11) . ?
P1 C16 1.882(11) . ?
O4 N5 1.234(9) . ?
O1 N4 1.247(10) . ?
O3 N5 1.241(10) . ?
N1 C2 1.367(11) . ?
N1 C6 1.312(13) . ?
N2 N3 1.332(10) . ?
N2 C7 1.340(13) . ?
N3 H3 0.8800 . ?
N3 C9 1.373(14) . ?
O2 N4 1.227(12) . ?
N6 O6 1.254(12) . ?
N6 O5 1.281(13) . ?
C7 C8 1.424(14) . ?
C7 C6 1.468(12) . ?
C2 C3 1.402(15) . ?
C2 C1 1.477(15) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(16) . ?
C4 C5 1.394(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.392(13) . ?
C6 C5 1.384(14) . ?
C9 C10 1.474(13) . ?
C3 H3A 0.9500 . ?
C10 C15 1.411(14) . ?
C10 C11 1.375(15) . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.376(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(15) . ?
C20 C22 1.510(17) . ?
C20 C21 1.541(15) . ?
C20 C23 1.538(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C16 C17 1.589(17) . ?
C16 C19 1.515(15) . ?
C16 C18 1.534(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.367(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.359(18) . ?
C14 H14 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 Cl2 1.822(19) . ?
C24 Cl1 1.740(17) . ?
C24 Cl12 1.731(19) . ?
C24 Cl11 1.803(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P1 84.9(2) . . ?
N1 Co1 N5 87.4(3) . . ?
N2 Co1 P1 165.0(3) . . ?
N2 Co1 N1 80.1(3) . . ?
N2 Co1 N5 85.7(3) . . ?
N2 Co1 N6 84.6(4) . . ?
N5 Co1 P1 94.3(2) . . ?
N6 Co1 P1 95.6(3) . . ?
N6 Co1 N1 93.0(4) . . ?
N6 Co1 N5 170.1(4) . . ?
N4 Co1 P1 98.3(3) . . ?
N4 Co1 N1 176.8(4) . . ?
N4 Co1 N2 96.7(4) . . ?
N4 Co1 N5 92.4(4) . . ?
N4 Co1 N6 86.7(4) . . ?
C20 P1 Co1 121.0(4) . . ?
C1 P1 Co1 95.9(3) . . ?
C1 P1 C20 104.4(5) . . ?
C1 P1 C16 104.7(5) . . ?
C16 P1 Co1 117.6(4) . . ?
C16 P1 C20 109.7(5) . . ?
C2 N1 Co1 122.4(7) . . ?
C6 N1 Co1 117.5(6) . . ?
C6 N1 C2 119.9(9) . . ?
N3 N2 Co1 137.3(7) . . ?
N3 N2 C7 106.9(8) . . ?
C7 N2 Co1 115.1(6) . . ?
N2 N3 H3 124.6 . . ?
N2 N3 C9 110.7(8) . . ?
C9 N3 H3 124.6 . . ?
O4 N5 Co1 121.3(6) . . ?
O4 N5 O3 118.9(8) . . ?
O3 N5 Co1 119.3(6) . . ?
O6 N6 Co1 123.9(8) . . ?
O6 N6 O5 113.6(9) . . ?
O5 N6 Co1 120.2(8) . . ?
O1 N4 Co1 120.4(8) . . ?
O2 N4 Co1 121.6(7) . . ?
O2 N4 O1 118.0(8) . . ?
N2 C7 C8 111.0(8) . . ?
N2 C7 C6 114.6(9) . . ?
C8 C7 C6 134.4(10) . . ?
N1 C2 C3 119.1(10) . . ?
N1 C2 C1 116.9(9) . . ?
C3 C2 C1 123.7(9) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(10) . . ?
C5 C4 H4 119.4 . . ?
C7 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 C7 103.3(10) . . ?
C9 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
N1 C6 C7 111.9(9) . . ?
N1 C6 C5 124.1(9) . . ?
C5 C6 C7 123.8(10) . . ?
N3 C9 C8 108.1(8) . . ?
N3 C9 C10 124.2(9) . . ?
C8 C9 C10 127.7(11) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 C2 119.3(9) . . ?
C4 C3 H3A 120.3 . . ?
C15 C10 C9 120.9(11) . . ?
C11 C10 C9 119.5(9) . . ?
C11 C10 C15 119.6(10) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 116.0(10) . . ?
C6 C5 H5 122.0 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.4(12) . . ?
C14 C15 H15 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(11) . . ?
C12 C11 H11 120.3 . . ?
C22 C20 P1 111.4(8) . . ?
C22 C20 C21 109.5(10) . . ?
C22 C20 C23 109.1(10) . . ?
C21 C20 P1 109.5(7) . . ?
C23 C20 P1 109.5(8) . . ?
C23 C20 C21 107.9(9) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
C2 C1 P1 111.6(6) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C17 C16 P1 107.1(8) . . ?
C19 C16 P1 113.6(8) . . ?
C19 C16 C17 109.0(9) . . ?
C19 C16 C18 109.5(10) . . ?
C18 C16 P1 113.0(8) . . ?
C18 C16 C17 104.2(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(14) . . ?
C13 C12 H12 119.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(11) . . ?
C14 C13 H13 119.7 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(11) . . ?
C13 C14 H14 119.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H24A C24 H24B 108.2 . . ?
H24C C24 H24D 108.0 . . ?
Cl2 C24 H24A 109.6 . . ?
Cl2 C24 H24B 109.6 . . ?
Cl1 C24 H24A 109.6 . . ?
Cl1 C24 H24B 109.6 . . ?
Cl1 C24 Cl2 110.1(9) . . ?
Cl12 C24 H24C 109.4 . . ?
Cl12 C24 H24D 109.4 . . ?
Cl12 C24 Cl11 111.3(9) . . ?
Cl11 C24 H24C 109.4 . . ?
Cl11 C24 H24D 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O4 0.88 2.47 3.322(11) 163.8 4_575 yes
N3 H3 O1 0.88 2.22 2.771(13) 120.4 . yes
C1 H1B O1 0.99 2.53 3.517(13) 175.4 4_576 yes
C17 H17C N6 0.98 2.37 3.204(15) 142.2 . yes
C17 H17C O5 0.98 2.26 3.237(16) 172.6 . yes
C22 H22C O2 0.98 2.39 3.216(15) 141.7 . yes
C19 H19A N6 0.98 2.59 3.369(16) 136.5 . yes
C19 H19A O6 0.98 2.28 3.233(16) 164.9 . yes
C21 H21A O3 0.98 2.65 3.318(14) 125.7 . yes
C21 H21A O2 0.98 2.58 3.349(14) 135.2 . yes
C21 H21C O4 0.98 2.57 3.245(15) 126.2 . yes
C24 H24C O6 0.99 2.48 3.451(17) 166.4 . yes
C24 H24D O4 0.99 2.37 3.339(16) 167.7 4_575 yes
C24 H24D O1 0.99 2.65 3.225(15) 117.4 . yes

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 P1 C1 C2 29.0(7) . . . . ?
Co1 P1 C16 C17 -56.7(8) . . . . ?
Co1 P1 C16 C19 63.8(10) . . . . ?
Co1 P1 C16 C18 -170.8(8) . . . . ?
Co1 N1 C2 C3 -178.9(6) . . . . ?
Co1 N1 C2 C1 6.5(11) . . . . ?
Co1 N1 C6 C7 -3.7(10) . . . . ?
Co1 N1 C6 C5 179.7(7) . . . . ?
Co1 N2 N3 C9 169.9(7) . . . . ?
Co1 N2 C7 C8 -172.0(6) . . . . ?
Co1 N2 C7 C6 8.1(10) . . . . ?
P1 Co1 N4 O1 -174.6(7) . . . . ?
P1 Co1 N4 O2 5.7(8) . . . . ?
N1 C2 C3 C4 -2.7(13) . . . . ?
N1 C2 C1 P1 -26.2(10) . . . . ?
N1 C6 C5 C4 0.5(13) . . . . ?
N2 Co1 N4 O1 6.0(8) . . . . ?
N2 Co1 N4 O2 -173.7(8) . . . . ?
N2 N3 C9 C8 -0.8(10) . . . . ?
N2 N3 C9 C10 178.7(8) . . . . ?
N2 C7 C8 C9 -0.6(10) . . . . ?
N2 C7 C6 N1 -2.9(11) . . . . ?
N2 C7 C6 C5 173.7(8) . . . . ?
N3 N2 C7 C8 0.2(10) . . . . ?
N3 N2 C7 C6 -179.7(7) . . . . ?
N3 C9 C10 C15 24.9(14) . . . . ?
N3 C9 C10 C11 -156.4(9) . . . . ?
N5 Co1 N4 O1 -80.0(8) . . . . ?
N5 Co1 N4 O2 100.3(8) . . . . ?
N6 Co1 N4 O1 90.2(8) . . . . ?
N6 Co1 N4 O2 -89.5(8) . . . . ?
C7 N2 N3 C9 0.4(10) . . . . ?
C7 C8 C9 N3 0.9(10) . . . . ?
C7 C8 C9 C10 -178.7(9) . . . . ?
C7 C6 C5 C4 -175.7(8) . . . . ?
C2 N1 C6 C7 171.9(8) . . . . ?
C2 N1 C6 C5 -4.7(13) . . . . ?
C8 C7 C6 N1 177.2(9) . . . . ?
C8 C7 C6 C5 -6.1(16) . . . . ?
C8 C9 C10 C15 -155.6(10) . . . . ?
C8 C9 C10 C11 23.1(15) . . . . ?
C6 N1 C2 C3 5.7(13) . . . . ?
C6 N1 C2 C1 -168.9(8) . . . . ?
C6 C7 C8 C9 179.2(10) . . . . ?
C9 C10 C15 C14 178.9(9) . . . . ?
C9 C10 C11 C12 -178.5(9) . . . . ?
C3 C2 C1 P1 159.5(8) . . . . ?
C3 C4 C5 C6 2.7(13) . . . . ?
C10 C15 C14 C13 -1.9(17) . . . . ?
C10 C11 C12 C13 1.1(17) . . . . ?
C5 C4 C3 C2 -1.5(14) . . . . ?
C15 C10 C11 C12 0.2(15) . . . . ?
C11 C10 C15 C14 0.2(15) . . . . ?
C11 C12 C13 C14 -2.8(18) . . . . ?
C20 P1 C1 C2 153.1(7) . . . . ?
C20 P1 C16 C17 159.7(7) . . . . ?
C20 P1 C16 C19 -79.8(10) . . . . ?
C20 P1 C16 C18 45.6(10) . . . . ?
C1 P1 C16 C17 48.3(8) . . . . ?
C1 P1 C16 C19 168.7(9) . . . . ?
C1 P1 C16 C18 -65.8(10) . . . . ?
C1 C2 C3 C4 171.6(9) . . . . ?
C16 P1 C1 C2 -91.7(8) . . . . ?
C12 C13 C14 C15 3.2(18) . . . . ?

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

data_AC2035NaNO2
_database_code_depnum_ccdc_archive 'CCDC 1954955'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;Indiana University
United States of America
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
#==============================================================================
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
There was some residual electron density, likely due to disordered acetonitrile. 
Attempts to model it were unsuccesful, therefore Platon Squeeze was used.
;

_cell_length_a                   17.08160(3)
_cell_length_b                   21.42570(3)
_cell_length_c                   16.51370(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.073(3)
_cell_angle_gamma                90
_cell_volume                     5862.37(8)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C48 H61 Co3 N13 O12 P2'
_chemical_formula_moiety         'C44 H55 Co3 N12 O12 P2, 2(C2 H3 N1)'
_chemical_compound_source        synthesized
_chemical_formula_weight         1250.84


_cell_measurement_reflns_used    6890
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.42
_cell_measurement_temperature    153

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_max          0.17

_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2588
_exptl_absorpt_coefficient_mu    0.961

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3, (Bruker,2016)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker,2007)'
_computing_cell_refinement       'Apex3, (Bruker,2016)'
_computing_data_reduction        'Apex3, (Bruker,2016)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      153
_diffrn_reflns_number            38630
_diffrn_reflns_av_unetI/netI     0.085
_reflns_number_total             10309
_diffrn_reflns_av_R_equivalents  0.057


_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         25.027
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -20
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      266.12

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

_refine_diff_density_min         -1.08
_refine_diff_density_max         1.21


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     30
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10300
_oxford_refine_ls_R_factor_ref   0.0799
_refine_ls_wR_factor_ref         0.1564
_refine_ls_goodness_of_fit_ref   0.8051
_refine_ls_shift/su_max          0.0004835
_refine_ls_shift/su_mean         0.0000300


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10309
_refine_ls_R_factor_all          0.0808
_refine_ls_wR_factor_all         0.1633

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7195
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_gt          0.1322


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +17.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.8439(2) 0.54309(16) 0.8429(2) 0.0237 1.0000 Uani . . . . . .
N2 N 0.8301(2) 0.58884(16) 0.8939(2) 0.0228 1.0000 Uani . . . . . .
N3 N 0.8163(2) 0.68067(16) 0.9845(2) 0.0242 1.0000 Uani . . . . . .
O4 O 0.7388(2) 0.57669(17) 1.0035(2) 0.0473 1.0000 Uani . . . . . .
N5 N 0.7407(4) 0.5158(2) 0.9892(4) 0.0628 1.0000 Uani . . . . . .
O6 O 0.7477(3) 0.4847(2) 1.0538(3) 0.0738 1.0000 Uani . . . . . .
O7 O 0.5926(2) 0.56792(16) 0.8575(2) 0.0387 1.0000 Uani . . . . . .
N8 N 0.6563(2) 0.57854(17) 0.8386(2) 0.0270 1.0000 Uani . . . . . .
O9 O 0.66853(19) 0.55104(15) 0.7752(2) 0.0329 1.0000 Uani . . . . . .
O10 O 0.7600(2) 0.73971(16) 0.8236(2) 0.0424 1.0000 Uani . . . . . .
N11 N 0.7457(2) 0.68397(18) 0.8155(2) 0.0302 1.0000 Uani . . . . . .
O12 O 0.7460(2) 0.66000(15) 0.7449(2) 0.0339 1.0000 Uani . . . . . .
O13 O 0.69001(18) 0.58845(14) 0.60555(19) 0.0292 1.0000 Uani . . . . . .
N14 N 0.6894(2) 0.56000(16) 0.5389(2) 0.0236 1.0000 Uani . . . . . .
O15 O 0.63671(19) 0.57412(15) 0.4765(2) 0.0322 1.0000 Uani . . . . . .
O16 O 0.73564(19) 0.47296(14) 0.68182(18) 0.0278 1.0000 Uani . . . . . .
N17 N 0.7474(2) 0.44751(17) 0.6166(2) 0.0234 1.0000 Uani . . . . . .
O18 O 0.7516(2) 0.39047(14) 0.61559(19) 0.0316 1.0000 Uani . . . . . .
O19 O 0.80272(18) 0.54995(13) 0.44847(17) 0.0224 1.0000 Uani . . . . . .
N20 N 0.8048(2) 0.61050(18) 0.4631(2) 0.0304 1.0000 Uani . . . . . .
O21 O 0.8312(2) 0.63969(15) 0.4121(2) 0.0385 1.0000 Uani . . . . . .
N22 N 0.8500(2) 0.44008(15) 0.5132(2) 0.0180 1.0000 Uani . . . . . .
N23 N 0.8577(2) 0.53182(15) 0.6112(2) 0.0179 1.0000 Uani . . . . . .
N24 N 0.8669(2) 0.57749(15) 0.6689(2) 0.0180 1.0000 Uani . . . . . .
C1 C 0.9159(3) 0.4313(2) 0.7814(3) 0.0287 1.0000 Uani . . . . . .
C2 C 0.9545(3) 0.3870(2) 0.7425(3) 0.0348 1.0000 Uani . . . . . .
C3 C 1.0375(4) 0.3873(2) 0.7559(3) 0.0404 1.0000 Uani . . . . . .
C4 C 1.0827(3) 0.4304(2) 0.8091(3) 0.0373 1.0000 Uani . . . . . .
C5 C 1.0451(3) 0.4742(2) 0.8480(3) 0.0319 1.0000 Uani . . . . . .
C6 C 0.9613(3) 0.4764(2) 0.8335(3) 0.0268 1.0000 Uani . . . . . .
C7 C 0.9227(3) 0.5258(2) 0.8727(3) 0.0240 1.0000 Uani . . . . . .
C8 C 0.9576(3) 0.5622(2) 0.9421(3) 0.0258 1.0000 Uani . . . . . .
C9 C 0.8974(3) 0.6016(2) 0.9521(3) 0.0241 1.0000 Uani . . . . . .
C10 C 0.8909(3) 0.6559(2) 1.0036(3) 0.0241 1.0000 Uani . . . . . .
C11 C 0.9534(3) 0.6839(2) 1.0618(3) 0.0291 1.0000 Uani . . . . . .
C12 C 0.9369(3) 0.7376(2) 1.1004(3) 0.0320 1.0000 Uani . . . . . .
C13 C 0.8608(3) 0.7639(2) 1.0795(3) 0.0298 1.0000 Uani . . . . . .
C14 C 0.8001(3) 0.73473(19) 1.0205(3) 0.0239 1.0000 Uani . . . . . .
C15 C 0.7159(3) 0.7596(2) 0.9909(3) 0.0288 1.0000 Uani . . . . . .
C16 C 0.6210(3) 0.6679(2) 1.0566(3) 0.0377 1.0000 Uani . . . . . .
C17 C 0.6989(4) 0.6645(3) 1.1273(3) 0.0533 1.0000 Uani . . . . . .
C18 C 0.5670(4) 0.7175(3) 1.0866(4) 0.0578 1.0000 Uani . . . . . .
C19 C 0.5755(4) 0.6062(3) 1.0455(4) 0.0504 1.0000 Uani . . . . . .
C20 C 0.5556(3) 0.7295(2) 0.8831(3) 0.0352 1.0000 Uani . . . . . .
C21 C 0.5390(4) 0.7952(3) 0.9081(4) 0.0611 1.0000 Uani . . . . . .
C22 C 0.4812(3) 0.6881(3) 0.8739(4) 0.0466 1.0000 Uani . . . . . .
C23 C 0.5731(4) 0.7328(3) 0.7959(3) 0.0453 1.0000 Uani . . . . . .
C31 C 0.9369(3) 0.6809(2) 0.7848(3) 0.0270 1.0000 Uani . . . . . .
C32 C 0.9713(3) 0.7228(2) 0.8466(3) 0.0382 1.0000 Uani . . . . . .
C33 C 1.0515(4) 0.7182(3) 0.8860(4) 0.0595 1.0000 Uani . . . . . .
C34 C 1.0971(4) 0.6716(3) 0.8649(4) 0.0682 1.0000 Uani . . . . . .
C35 C 1.0646(3) 0.6296(3) 0.8021(3) 0.0437 1.0000 Uani . . . . . .
C36 C 0.9823(3) 0.6333(2) 0.7618(3) 0.0249 1.0000 Uani . . . . . .
C37 C 0.9479(3) 0.58677(19) 0.6975(2) 0.0198 1.0000 Uani . . . . . .
C38 C 0.9897(3) 0.54525(19) 0.6580(2) 0.0201 1.0000 Uani . . . . . .
C39 C 0.9298(2) 0.51094(19) 0.6045(2) 0.0190 1.0000 Uani . . . . . .
C40 C 0.9269(3) 0.45635(19) 0.5518(2) 0.0196 1.0000 Uani . . . . . .
C41 C 0.9918(3) 0.4209(2) 0.5436(3) 0.0235 1.0000 Uani . . . . . .
C42 C 0.9763(3) 0.3673(2) 0.4956(3) 0.0271 1.0000 Uani . . . . . .
C43 C 0.8980(3) 0.3500(2) 0.4580(3) 0.0271 1.0000 Uani . . . . . .
C44 C 0.8351(3) 0.38721(19) 0.4681(3) 0.0225 1.0000 Uani . . . . . .
C45 C 0.7474(3) 0.3713(2) 0.4332(3) 0.0243 1.0000 Uani . . . . . .
C46 C 0.6927(3) 0.4690(2) 0.3083(3) 0.0311 1.0000 Uani . . . . . .
C47 C 0.6432(3) 0.4250(3) 0.2419(3) 0.0415 1.0000 Uani . . . . . .
C48 C 0.6621(3) 0.5358(2) 0.2896(3) 0.0383 1.0000 Uani . . . . . .
C49 C 0.7803(3) 0.4648(2) 0.3003(3) 0.0331 1.0000 Uani . . . . . .
C50 C 0.5817(3) 0.4194(2) 0.4188(3) 0.0304 1.0000 Uani . . . . . .
C51 C 0.5614(3) 0.3543(2) 0.3812(3) 0.0421 1.0000 Uani . . . . . .
C52 C 0.5752(3) 0.4174(2) 0.5098(3) 0.0379 1.0000 Uani . . . . . .
C53 C 0.5194(3) 0.4662(3) 0.3727(3) 0.0413 1.0000 Uani . . . . . .
C60 C 1.2107(12) 0.6085(8) 1.0768(12) 0.1008 0.5000 Uani D U . . . .
C61 C 1.1862(11) 0.6692(8) 1.1064(12) 0.0910 0.5000 Uani D U . . . .
N62 N 1.1629(8) 0.7137(5) 1.1330(9) 0.0883 0.5000 Uani . U . . . .
C66 C 0.4129(9) 0.5855(6) 0.2131(12) 0.0864 0.5000 Uani D U . . . .
C67 C 0.3932(9) 0.6476(7) 0.1936(11) 0.0817 0.5000 Uani D U . . . .
N68 N 0.3800(8) 0.6984(6) 0.1846(10) 0.0952 0.5000 Uani . U . . . .
Co1 Co 0.76763(3) 0.49863(2) 0.52789(3) 0.0172 1.0000 Uani . . . . . .
P2 P 0.68762(7) 0.44379(5) 0.41705(7) 0.0216 1.0000 Uani . . . . . .
Co10 Co 0.76863(4) 0.56557(3) 0.72445(4) 0.0264 1.0000 Uani . . . . . .
Co16 Co 0.73474(4) 0.63188(3) 0.90771(4) 0.0253 1.0000 Uani . . . . . .
P1 P 0.64662(7) 0.69452(5) 0.95690(7) 0.0240 1.0000 Uani . . . . . .
H452 H 0.7392 0.3486 0.3836 0.0310 1.0000 Uiso R . . . . .
H152 H 0.7011 0.7831 1.0347 0.0352 1.0000 Uiso R . . . . .
H151 H 0.7142 0.7871 0.9432 0.0345 1.0000 Uiso R . . . . .
H111 H 1.0038 0.6673 1.0745 0.0347 1.0000 Uiso R . . . . .
H121 H 0.9768 0.7559 1.1413 0.0379 1.0000 Uiso R . . . . .
H131 H 0.8497 0.8008 1.1045 0.0351 1.0000 Uiso R . . . . .
H11 H 0.8607 0.4302 0.7728 0.0334 1.0000 Uiso R . . . . .
H21 H 0.9232 0.3572 0.7081 0.0417 1.0000 Uiso R . . . . .
H31 H 1.0632 0.3585 0.7283 0.0477 1.0000 Uiso R . . . . .
H41 H 1.1399 0.4303 0.8197 0.0445 1.0000 Uiso R . . . . .
H51 H 1.0767 0.5034 0.8841 0.0376 1.0000 Uiso R . . . . .
H182 H 0.5601 0.7035 1.1400 0.0868 1.0000 Uiso R . . . . .
H181 H 0.5928 0.7582 1.0937 0.0870 1.0000 Uiso R . . . . .
H183 H 0.5148 0.7201 1.0481 0.0868 1.0000 Uiso R . . . . .
H191 H 0.5661 0.5955 1.0977 0.0759 1.0000 Uiso R . . . . .
H193 H 0.6069 0.5742 1.0284 0.0758 1.0000 Uiso R . . . . .
H192 H 0.5254 0.6101 1.0052 0.0753 1.0000 Uiso R . . . . .
H172 H 0.6851 0.6495 1.1782 0.0821 1.0000 Uiso R . . . . .
H171 H 0.7267 0.7042 1.1364 0.0821 1.0000 Uiso R . . . . .
H173 H 0.7318 0.6326 1.1077 0.0813 1.0000 Uiso R . . . . .
H222 H 0.4400 0.7056 0.8300 0.0708 1.0000 Uiso R . . . . .
H223 H 0.4646 0.6873 0.9256 0.0710 1.0000 Uiso R . . . . .
H221 H 0.4954 0.6469 0.8583 0.0703 1.0000 Uiso R . . . . .
H213 H 0.4936 0.8114 0.8676 0.0917 1.0000 Uiso R . . . . .
H211 H 0.5852 0.8210 0.9096 0.0918 1.0000 Uiso R . . . . .
H212 H 0.5264 0.7943 0.9611 0.0916 1.0000 Uiso R . . . . .
H231 H 0.5250 0.7487 0.7583 0.0688 1.0000 Uiso R . . . . .
H233 H 0.6175 0.7619 0.7987 0.0686 1.0000 Uiso R . . . . .
H232 H 0.5859 0.6912 0.7788 0.0689 1.0000 Uiso R . . . . .
H381 H 1.0449 0.5414 0.6658 0.0231 1.0000 Uiso R . . . . .
H311 H 0.8815 0.6844 0.7593 0.0316 1.0000 Uiso R . . . . .
H321 H 0.9397 0.7538 0.8616 0.0447 1.0000 Uiso R . . . . .
H331 H 1.0747 0.7466 0.9261 0.0711 1.0000 Uiso R . . . . .
H341 H 1.1511 0.6681 0.8919 0.0811 1.0000 Uiso R . . . . .
H351 H 1.0966 0.5979 0.7869 0.0517 1.0000 Uiso R . . . . .
H411 H 1.0444 0.4332 0.5694 0.0277 1.0000 Uiso R . . . . .
H421 H 1.0194 0.3428 0.4887 0.0318 1.0000 Uiso R . . . . .
H431 H 0.8876 0.3147 0.4279 0.0330 1.0000 Uiso R . . . . .
H512 H 0.5067 0.3449 0.3817 0.0628 1.0000 Uiso R . . . . .
H513 H 0.5959 0.3240 0.4130 0.0627 1.0000 Uiso R . . . . .
H511 H 0.5659 0.3534 0.3249 0.0625 1.0000 Uiso R . . . . .
H522 H 0.5218 0.4056 0.5098 0.0564 1.0000 Uiso R . . . . .
H521 H 0.5856 0.4576 0.5350 0.0564 1.0000 Uiso R . . . . .
H523 H 0.6121 0.3875 0.5407 0.0567 1.0000 Uiso R . . . . .
H532 H 0.4682 0.4545 0.3805 0.0620 1.0000 Uiso R . . . . .
H533 H 0.5310 0.5073 0.3948 0.0617 1.0000 Uiso R . . . . .
H531 H 0.5173 0.4667 0.3146 0.0618 1.0000 Uiso R . . . . .
H482 H 0.6687 0.5479 0.2351 0.0565 1.0000 Uiso R . . . . .
H481 H 0.6923 0.5645 0.3293 0.0569 1.0000 Uiso R . . . . .
H483 H 0.6062 0.5382 0.2898 0.0570 1.0000 Uiso R . . . . .
H471 H 0.6514 0.4373 0.1881 0.0624 1.0000 Uiso R . . . . .
H473 H 0.6617 0.3828 0.2542 0.0629 1.0000 Uiso R . . . . .
H472 H 0.5870 0.4279 0.2417 0.0625 1.0000 Uiso R . . . . .
H493 H 0.7841 0.4812 0.2473 0.0499 1.0000 Uiso R . . . . .
H492 H 0.8147 0.4880 0.3446 0.0495 1.0000 Uiso R . . . . .
H491 H 0.7968 0.4224 0.3045 0.0497 1.0000 Uiso R . . . . .
H662 H 0.4042 0.5626 0.1628 0.1288 0.5000 Uiso R . . . . .
H661 H 0.4676 0.5827 0.2433 0.1289 0.5000 Uiso R . . . . .
H663 H 0.3786 0.5705 0.2459 0.1289 0.5000 Uiso R . . . . .
H601 H 1.2169 0.6125 1.0212 0.1491 0.5000 Uiso R . . . . .
H602 H 1.2623 0.5960 1.1132 0.1488 0.5000 Uiso R . . . . .
H603 H 1.1711 0.5772 1.0780 0.1490 0.5000 Uiso R . . . . .
H81 H 1.0102 0.5601 0.9742 0.0303 1.0000 Uiso R . . . . .
H451 H 0.7295 0.3472 0.4749 0.0316 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.058518(12)
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
N1 . N2 . 1.350(5) yes
N1 . C7 . 1.366(6) yes
N1 . Co10 . 2.119(4) yes
N2 . C9 . 1.336(6) yes
N2 . Co16 . 1.932(4) yes
N3 . C10 . 1.346(6) yes
N3 . C14 . 1.360(6) yes
N3 . Co16 . 1.945(4) yes
O4 . N5 . 1.328(6) yes
O4 . Co16 . 1.962(4) yes
N5 . O6 . 1.239(6) yes
O7 . N8 . 1.225(5) yes
N8 . O9 . 1.261(5) yes
N8 . Co16 . 1.914(4) yes
O9 . Co10 . 2.102(3) yes
O10 . N11 . 1.220(5) yes
N11 . O12 . 1.274(5) yes
N11 . Co16 . 1.934(4) yes
O12 . Co10 . 2.102(3) yes
O13 . N14 . 1.256(5) yes
O13 . Co10 . 2.149(3) yes
N14 . O15 . 1.231(5) yes
N14 . Co1 . 1.914(4) yes
O16 . N17 . 1.265(4) yes
O16 . Co10 . 2.135(3) yes
N17 . O18 . 1.225(5) yes
N17 . Co1 . 1.927(4) yes
O19 . N20 . 1.318(5) yes
O19 . Co1 . 1.916(3) yes
N20 . O21 . 1.219(5) yes
N22 . C40 . 1.358(5) yes
N22 . C44 . 1.345(5) yes
N22 . Co1 . 1.945(3) yes
N23 . N24 . 1.348(4) yes
N23 . C39 . 1.340(5) yes
N23 . Co1 . 1.933(3) yes
N24 . C37 . 1.364(5) yes
N24 . Co10 . 2.115(4) yes
C1 . C2 . 1.397(7) yes
C1 . C6 . 1.395(6) yes
C1 . H11 . 0.919 no
C2 . C3 . 1.382(8) yes
C2 . H21 . 0.932 no
C3 . C4 . 1.375(8) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.382(7) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.394(7) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.478(6) yes
C7 . C8 . 1.395(6) yes
C8 . C9 . 1.371(6) yes
C8 . H81 . 0.927 no
C9 . C10 . 1.461(6) yes
C10 . C11 . 1.387(6) yes
C11 . C12 . 1.376(7) yes
C11 . H111 . 0.908 no
C12 . C13 . 1.382(7) yes
C12 . H121 . 0.922 no
C13 . C14 . 1.387(6) yes
C13 . H131 . 0.933 no
C14 . C15 . 1.499(7) yes
C15 . P1 . 1.828(5) yes
C15 . H152 . 0.964 no
C15 . H151 . 0.978 no
C16 . C17 . 1.543(8) yes
C16 . C18 . 1.565(8) yes
C16 . C19 . 1.521(8) yes
C16 . P1 . 1.892(5) yes
C17 . H172 . 0.981 no
C17 . H171 . 0.969 no
C17 . H173 . 0.988 no
C18 . H182 . 0.965 no
C18 . H181 . 0.971 no
C18 . H183 . 0.962 no
C19 . H191 . 0.943 no
C19 . H193 . 0.956 no
C19 . H192 . 0.952 no
C20 . C21 . 1.512(7) yes
C20 . C22 . 1.527(7) yes
C20 . C23 . 1.541(7) yes
C20 . P1 . 1.883(5) yes
C21 . H213 . 0.958 no
C21 . H211 . 0.960 no
C21 . H212 . 0.952 no
C22 . H222 . 0.955 no
C22 . H223 . 0.963 no
C22 . H221 . 0.968 no
C23 . H231 . 0.963 no
C23 . H233 . 0.974 no
C23 . H232 . 0.975 no
C31 . C32 . 1.378(6) yes
C31 . C36 . 1.389(7) yes
C31 . H311 . 0.940 no
C32 . C33 . 1.371(8) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.363(9) yes
C33 . H331 . 0.914 no
C34 . C35 . 1.385(8) yes
C34 . H341 . 0.923 no
C35 . C36 . 1.404(7) yes
C35 . H351 . 0.943 no
C36 . C37 . 1.471(6) yes
C37 . C38 . 1.397(6) yes
C38 . C39 . 1.388(6) yes
C38 . H381 . 0.924 no
C39 . C40 . 1.452(6) yes
C40 . C41 . 1.377(6) yes
C41 . C42 . 1.384(6) yes
C41 . H411 . 0.934 no
C42 . C43 . 1.382(7) yes
C42 . H421 . 0.933 no
C43 . C44 . 1.380(6) yes
C43 . H431 . 0.899 no
C44 . C45 . 1.508(6) yes
C45 . P2 . 1.842(4) yes
C45 . H452 . 0.934 no
C45 . H451 . 0.969 no
C46 . C47 . 1.534(6) yes
C46 . C48 . 1.531(7) yes
C46 . C49 . 1.537(7) yes
C46 . P2 . 1.897(5) yes
C47 . H471 . 0.969 no
C47 . H473 . 0.965 no
C47 . H472 . 0.961 no
C48 . H482 . 0.969 no
C48 . H481 . 0.953 no
C48 . H483 . 0.956 no
C49 . H493 . 0.960 no
C49 . H492 . 0.959 no
C49 . H491 . 0.949 no
C50 . C51 . 1.533(6) yes
C50 . C52 . 1.534(7) yes
C50 . C53 . 1.524(7) yes
C50 . P2 . 1.891(5) yes
C51 . H512 . 0.957 no
C51 . H513 . 0.946 no
C51 . H511 . 0.950 no
C52 . H522 . 0.946 no
C52 . H521 . 0.953 no
C52 . H523 . 0.954 no
C53 . H532 . 0.947 no
C53 . H533 . 0.957 no
C53 . H531 . 0.951 no
C60 . C61 . 1.49(2) yes
C60 . H601 . 0.953 no
C60 . H602 . 0.976 no
C60 . H603 . 0.956 no
C61 . N62 . 1.16(2) yes
C66 . C67 . 1.390(18) yes
C66 . H662 . 0.944 no
C66 . H661 . 0.949 no
C66 . H663 . 0.945 no
C67 . N68 . 1.115(17) yes
Co1 . P2 . 2.3200(12) yes
Co16 . P1 . 2.3068(13) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . N1 . C7 . 106.2(3) yes
N2 . N1 . Co10 . 104.6(3) yes
C7 . N1 . Co10 . 135.9(3) yes
N1 . N2 . C9 . 110.3(4) yes
N1 . N2 . Co16 . 134.5(3) yes
C9 . N2 . Co16 . 114.8(3) yes
C10 . N3 . C14 . 121.0(4) yes
C10 . N3 . Co16 . 115.4(3) yes
C14 . N3 . Co16 . 123.6(3) yes
N5 . O4 . Co16 . 116.5(3) yes
O4 . N5 . O6 . 112.1(5) yes
O7 . N8 . O9 . 117.5(4) yes
O7 . N8 . Co16 . 119.7(3) yes
O9 . N8 . Co16 . 122.7(3) yes
N8 . O9 . Co10 . 125.2(3) yes
O10 . N11 . O12 . 116.7(4) yes
O10 . N11 . Co16 . 122.2(3) yes
O12 . N11 . Co16 . 120.7(3) yes
N11 . O12 . Co10 . 125.2(3) yes
N14 . O13 . Co10 . 124.0(3) yes
O13 . N14 . O15 . 117.6(3) yes
O13 . N14 . Co1 . 124.0(3) yes
O15 . N14 . Co1 . 118.3(3) yes
N17 . O16 . Co10 . 126.7(3) yes
O16 . N17 . O18 . 117.7(4) yes
O16 . N17 . Co1 . 119.8(3) yes
O18 . N17 . Co1 . 122.3(3) yes
N20 . O19 . Co1 . 116.0(3) yes
O19 . N20 . O21 . 112.1(4) yes
C40 . N22 . C44 . 120.5(4) yes
C40 . N22 . Co1 . 114.9(3) yes
C44 . N22 . Co1 . 124.6(3) yes
N24 . N23 . C39 . 110.4(3) yes
N24 . N23 . Co1 . 134.9(3) yes
C39 . N23 . Co1 . 114.0(3) yes
N23 . N24 . C37 . 106.5(3) yes
N23 . N24 . Co10 . 104.5(2) yes
C37 . N24 . Co10 . 135.5(3) yes
C2 . C1 . C6 . 119.9(5) yes
C2 . C1 . H11 . 119.5 no
C6 . C1 . H11 . 120.5 no
C1 . C2 . C3 . 120.3(5) yes
C1 . C2 . H21 . 118.8 no
C3 . C2 . H21 . 120.9 no
C2 . C3 . C4 . 120.0(5) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 120.0(5) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 121.1(5) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 119.7 no
C1 . C6 . C5 . 118.5(4) yes
C1 . C6 . C7 . 121.7(4) yes
C5 . C6 . C7 . 119.8(4) yes
C6 . C7 . N1 . 122.8(4) yes
C6 . C7 . C8 . 127.9(4) yes
N1 . C7 . C8 . 109.3(4) yes
C7 . C8 . C9 . 105.1(4) yes
C7 . C8 . H81 . 127.2 no
C9 . C8 . H81 . 127.8 no
C8 . C9 . N2 . 109.1(4) yes
C8 . C9 . C10 . 136.5(4) yes
N2 . C9 . C10 . 114.0(4) yes
C9 . C10 . N3 . 112.3(4) yes
C9 . C10 . C11 . 126.4(4) yes
N3 . C10 . C11 . 121.1(4) yes
C10 . C11 . C12 . 118.2(5) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 120.7 no
C11 . C12 . C13 . 120.7(4) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 119.3(4) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . N3 . 119.6(4) yes
C13 . C14 . C15 . 124.2(4) yes
N3 . C14 . C15 . 116.2(4) yes
C14 . C15 . P1 . 109.1(3) yes
C14 . C15 . H152 . 110.4 no
P1 . C15 . H152 . 111.1 no
C14 . C15 . H151 . 108.4 no
P1 . C15 . H151 . 108.7 no
H152 . C15 . H151 . 109.2 no
C17 . C16 . C18 . 105.0(5) yes
C17 . C16 . C19 . 111.8(5) yes
C18 . C16 . C19 . 107.7(5) yes
C17 . C16 . P1 . 109.5(4) yes
C18 . C16 . P1 . 110.5(4) yes
C19 . C16 . P1 . 112.1(4) yes
C16 . C17 . H172 . 108.7 no
C16 . C17 . H171 . 112.1 no
H172 . C17 . H171 . 111.4 no
C16 . C17 . H173 . 103.9 no
H172 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 111.2 no
C16 . C18 . H182 . 106.9 no
C16 . C18 . H181 . 111.3 no
H182 . C18 . H181 . 108.7 no
C16 . C18 . H183 . 110.7 no
H182 . C18 . H183 . 108.8 no
H181 . C18 . H183 . 110.3 no
C16 . C19 . H191 . 107.3 no
C16 . C19 . H193 . 110.7 no
H191 . C19 . H193 . 109.1 no
C16 . C19 . H192 . 110.8 no
H191 . C19 . H192 . 109.7 no
H193 . C19 . H192 . 109.2 no
C21 . C20 . C22 . 111.1(5) yes
C21 . C20 . C23 . 107.8(5) yes
C22 . C20 . C23 . 106.2(4) yes
C21 . C20 . P1 . 111.9(4) yes
C22 . C20 . P1 . 111.7(4) yes
C23 . C20 . P1 . 107.8(4) yes
C20 . C21 . H213 . 108.8 no
C20 . C21 . H211 . 109.6 no
H213 . C21 . H211 . 109.3 no
C20 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 110.9 no
C20 . C22 . H222 . 106.8 no
C20 . C22 . H223 . 109.9 no
H222 . C22 . H223 . 111.0 no
C20 . C22 . H221 . 107.5 no
H222 . C22 . H221 . 110.0 no
H223 . C22 . H221 . 111.4 no
C20 . C23 . H231 . 106.8 no
C20 . C23 . H233 . 108.1 no
H231 . C23 . H233 . 109.6 no
C20 . C23 . H232 . 109.8 no
H231 . C23 . H232 . 110.7 no
H233 . C23 . H232 . 111.7 no
C32 . C31 . C36 . 120.9(5) yes
C32 . C31 . H311 . 118.9 no
C36 . C31 . H311 . 120.2 no
C31 . C32 . C33 . 120.2(5) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 119.9(5) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.9 no
C33 . C34 . C35 . 121.2(6) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 118.6 no
C34 . C35 . C36 . 119.4(5) yes
C34 . C35 . H351 . 121.0 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C31 . 118.3(4) yes
C35 . C36 . C37 . 118.7(4) yes
C31 . C36 . C37 . 122.9(4) yes
C36 . C37 . N24 . 122.8(4) yes
C36 . C37 . C38 . 127.5(4) yes
N24 . C37 . C38 . 109.6(4) yes
C37 . C38 . C39 . 104.7(4) yes
C37 . C38 . H381 . 127.8 no
C39 . C38 . H381 . 127.6 no
C38 . C39 . N23 . 108.7(4) yes
C38 . C39 . C40 . 136.1(4) yes
N23 . C39 . C40 . 114.8(4) yes
C39 . C40 . N22 . 112.2(4) yes
C39 . C40 . C41 . 126.3(4) yes
N22 . C40 . C41 . 121.4(4) yes
C40 . C41 . C42 . 117.9(4) yes
C40 . C41 . H411 . 120.5 no
C42 . C41 . H411 . 121.5 no
C41 . C42 . C43 . 120.6(4) yes
C41 . C42 . H421 . 119.4 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 119.2(4) yes
C42 . C43 . H431 . 121.0 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . N22 . 120.4(4) yes
C43 . C44 . C45 . 123.6(4) yes
N22 . C44 . C45 . 116.0(4) yes
C44 . C45 . P2 . 109.3(3) yes
C44 . C45 . H452 . 112.1 no
P2 . C45 . H452 . 110.7 no
C44 . C45 . H451 . 107.8 no
P2 . C45 . H451 . 107.1 no
H452 . C45 . H451 . 109.8 no
C47 . C46 . C48 . 109.1(4) yes
C47 . C46 . C49 . 106.4(4) yes
C48 . C46 . C49 . 109.2(4) yes
C47 . C46 . P2 . 111.0(3) yes
C48 . C46 . P2 . 111.4(3) yes
C49 . C46 . P2 . 109.6(3) yes
C46 . C47 . H471 . 108.1 no
C46 . C47 . H473 . 109.3 no
H471 . C47 . H473 . 109.5 no
C46 . C47 . H472 . 109.8 no
H471 . C47 . H472 . 110.3 no
H473 . C47 . H472 . 109.7 no
C46 . C48 . H482 . 109.0 no
C46 . C48 . H481 . 111.3 no
H482 . C48 . H481 . 107.5 no
C46 . C48 . H483 . 109.9 no
H482 . C48 . H483 . 109.3 no
H481 . C48 . H483 . 109.8 no
C46 . C49 . H493 . 109.8 no
C46 . C49 . H492 . 109.4 no
H493 . C49 . H492 . 110.0 no
C46 . C49 . H491 . 109.1 no
H493 . C49 . H491 . 109.4 no
H492 . C49 . H491 . 109.0 no
C51 . C50 . C52 . 108.0(4) yes
C51 . C50 . C53 . 109.5(4) yes
C52 . C50 . C53 . 107.5(4) yes
C51 . C50 . P2 . 111.6(3) yes
C52 . C50 . P2 . 108.7(3) yes
C53 . C50 . P2 . 111.4(3) yes
C50 . C51 . H512 . 108.2 no
C50 . C51 . H513 . 110.5 no
H512 . C51 . H513 . 109.2 no
C50 . C51 . H511 . 110.5 no
H512 . C51 . H511 . 108.5 no
H513 . C51 . H511 . 110.0 no
C50 . C52 . H522 . 107.8 no
C50 . C52 . H521 . 110.6 no
H522 . C52 . H521 . 108.6 no
C50 . C52 . H523 . 110.2 no
H522 . C52 . H523 . 109.4 no
H521 . C52 . H523 . 110.2 no
C50 . C53 . H532 . 108.3 no
C50 . C53 . H533 . 111.1 no
H532 . C53 . H533 . 107.7 no
C50 . C53 . H531 . 111.3 no
H532 . C53 . H531 . 109.4 no
H533 . C53 . H531 . 109.1 no
C61 . C60 . H601 . 110.1 no
C61 . C60 . H602 . 108.8 no
H601 . C60 . H602 . 108.8 no
C61 . C60 . H603 . 110.5 no
H601 . C60 . H603 . 109.2 no
H602 . C60 . H603 . 109.5 no
C60 . C61 . N62 . 174.1(18) yes
C67 . C66 . H662 . 108.4 no
C67 . C66 . H661 . 109.6 no
H662 . C66 . H661 . 110.7 no
C67 . C66 . H663 . 108.0 no
H662 . C66 . H663 . 109.9 no
H661 . C66 . H663 . 110.2 no
C66 . C67 . N68 . 174(2) yes
N22 . Co1 . N23 . 81.45(14) yes
N22 . Co1 . N17 . 89.87(15) yes
N23 . Co1 . N17 . 85.79(14) yes
N22 . Co1 . O19 . 85.87(13) yes
N23 . Co1 . O19 . 87.07(13) yes
N17 . Co1 . O19 . 172.17(14) yes
N22 . Co1 . N14 . 176.51(15) yes
N23 . Co1 . N14 . 97.61(15) yes
N17 . Co1 . N14 . 93.42(16) yes
O19 . Co1 . N14 . 90.73(14) yes
N22 . Co1 . P2 . 83.11(10) yes
N23 . Co1 . P2 . 164.19(11) yes
N17 . Co1 . P2 . 97.58(11) yes
O19 . Co1 . P2 . 88.45(9) yes
N14 . Co1 . P2 . 97.60(11) yes
C46 . P2 . C50 . 111.0(2) yes
C46 . P2 . C45 . 103.0(2) yes
C50 . P2 . C45 . 105.3(2) yes
C46 . P2 . Co1 . 116.67(15) yes
C50 . P2 . Co1 . 120.66(15) yes
C45 . P2 . Co1 . 96.49(14) yes
O13 . Co10 . O16 . 81.63(12) yes
O13 . Co10 . N1 . 178.73(13) yes
O16 . Co10 . N1 . 98.37(13) yes
O13 . Co10 . N24 . 87.80(12) yes
O16 . Co10 . N24 . 98.22(12) yes
N1 . Co10 . N24 . 93.45(13) yes
O13 . Co10 . O9 . 90.57(13) yes
O16 . Co10 . O9 . 79.56(12) yes
N1 . Co10 . O9 . 88.19(14) yes
N24 . Co10 . O9 . 177.42(12) yes
O13 . Co10 . O12 . 80.14(12) yes
O16 . Co10 . O12 . 154.59(13) yes
N1 . Co10 . O12 . 99.47(13) yes
N24 . Co10 . O12 . 98.61(13) yes
O9 . Co10 . O12 . 83.07(13) yes
O4 . Co16 . N3 . 85.34(15) yes
O4 . Co16 . N11 . 172.44(17) yes
N3 . Co16 . N11 . 90.71(15) yes
O4 . Co16 . N2 . 86.66(16) yes
N3 . Co16 . N2 . 80.98(15) yes
N11 . Co16 . N2 . 86.35(15) yes
O4 . Co16 . N8 . 90.21(16) yes
N3 . Co16 . N8 . 175.39(16) yes
N11 . Co16 . N8 . 93.58(16) yes
N2 . Co16 . N8 . 97.61(15) yes
O4 . Co16 . P1 . 88.00(12) yes
N3 . Co16 . P1 . 83.27(12) yes
N11 . Co16 . P1 . 97.95(12) yes
N2 . Co16 . P1 . 163.73(11) yes
N8 . Co16 . P1 . 97.78(12) yes
C16 . P1 . C20 . 110.8(2) yes
C16 . P1 . C15 . 103.4(2) yes
C20 . P1 . C15 . 105.4(2) yes
C16 . P1 . Co16 . 116.09(18) yes
C20 . P1 . Co16 . 120.71(16) yes
C15 . P1 . Co16 . 97.05(16) yes
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
O19 Co1 P2 C45 109.49(19) . . . . no
O19 Co1 P2 C46 1.3(2) . . . . no
O19 Co1 P2 C50 -138.41(19) . . . . no
N14 Co1 P2 C45 -159.99(19) . . . . no
N14 Co1 P2 C46 91.9(2) . . . . no
N14 Co1 P2 C50 -47.9(2) . . . . no
N17 Co1 P2 C45 -65.48(19) . . . . no
N17 Co1 P2 C46 -173.6(2) . . . . no
N17 Co1 P2 C50 46.6(2) . . . . no
N22 Co1 P2 C45 23.43(19) . . . . no
N22 Co1 P2 C46 -84.7(2) . . . . no
N22 Co1 P2 C50 135.54(19) . . . . no
N23 Co1 N22 C40 -12.0(3) . . . . no
P2 Co1 N22 C44 -14.7(3) . . . . no
O19 Co1 N22 C44 -103.6(3) . . . . no
N17 Co1 N22 C44 83.0(4) . . . . no
N23 Co1 N22 C44 168.8(4) . . . . no
N22 Co1 O19 N20 -141.5(3) . . . . no
N23 Co1 O19 N20 -59.8(3) . . . . no
N23 Co1 N17 O16 57.6(3) . . . . no
P2 Co1 N17 O18 47.9(3) . . . . no
P2 Co1 N14 O13 154.4(3) . . . . no
O19 Co1 N14 O13 -117.1(3) . . . . no
N17 Co1 N14 O13 56.3(3) . . . . no
N23 Co1 N14 O13 -29.9(3) . . . . no
O19 Co1 N23 N24 98.2(4) . . . . no
N14 Co1 N23 N24 7.9(4) . . . . no
N17 Co1 N23 N24 -85.0(4) . . . . no
N22 Co1 N23 N24 -175.5(4) . . . . no
O19 Co1 N23 C39 -71.4(3) . . . . no
N14 Co1 N23 C39 -161.7(3) . . . . no
N17 Co1 N23 C39 105.4(3) . . . . no
N22 Co1 N23 C39 14.9(3) . . . . no
N22 Co1 N17 O16 139.0(3) . . . . no
P2 Co1 N14 O15 -28.1(3) . . . . no
P2 Co1 N22 C40 164.6(3) . . . . no
N14 Co1 N17 O18 146.0(3) . . . . no
N22 Co1 N17 O18 -35.1(3) . . . . no
N23 Co1 N17 O18 -116.6(3) . . . . no
P2 Co1 O19 N20 135.4(3) . . . . no
N14 Co1 O19 N20 37.8(3) . . . . no
N14 Co1 N17 O16 -39.8(3) . . . . no
N23 Co1 N14 O15 147.6(3) . . . . no
O19 Co1 N22 C40 75.7(3) . . . . no
N17 Co1 N22 C40 -97.7(3) . . . . no
P2 Co1 N17 O16 -138.0(3) . . . . no
O19 Co1 N14 O15 60.5(3) . . . . no
N17 Co1 N14 O15 -126.2(3) . . . . no
O16 Co10 O13 N14 -42.5(3) . . . . no
O16 Co10 N24 C37 -116.7(4) . . . . no
N24 Co10 O13 N14 56.1(3) . . . . no
O12 Co10 N1 N2 18.1(3) . . . . no
N24 Co10 O16 N17 -26.7(3) . . . . no
O16 Co10 N1 N2 -143.7(2) . . . . no
N24 Co10 N1 N2 117.4(2) . . . . no
O9 Co10 N1 N2 -64.6(2) . . . . no
O9 Co10 O16 N17 152.0(3) . . . . no
N1 Co10 N24 C37 -17.8(4) . . . . no
N1 Co10 O12 N11 -28.1(3) . . . . no
N24 Co10 O12 N11 -123.1(3) . . . . no
N1 Co10 O16 N17 -121.5(3) . . . . no
O12 Co10 O9 N8 -43.7(3) . . . . no
O9 Co10 N1 C7 162.5(4) . . . . no
O13 Co10 N24 C37 162.1(4) . . . . no
O13 Co10 O12 N11 150.6(3) . . . . no
O16 Co10 O12 N11 105.9(4) . . . . no
O9 Co10 O12 N11 58.8(3) . . . . no
O13 Co10 O16 N17 59.8(3) . . . . no
O9 Co10 O13 N14 -121.9(3) . . . . no
O12 Co10 O13 N14 155.2(3) . . . . no
N1 Co10 N24 N23 115.3(2) . . . . no
O12 Co10 N24 C37 82.4(4) . . . . no
O12 Co10 N1 C7 -114.8(4) . . . . no
O12 Co10 O16 N17 104.3(4) . . . . no
O16 Co10 N1 C7 83.4(4) . . . . no
O12 Co10 N24 N23 -144.6(2) . . . . no
O16 Co10 N24 N23 16.3(2) . . . . no
O13 Co10 N24 N23 -64.9(2) . . . . no
O16 Co10 O9 N8 155.0(3) . . . . no
N1 Co10 O9 N8 56.1(3) . . . . no
N24 Co10 N1 C7 -15.5(4) . . . . no
O13 Co10 O9 N8 -123.7(3) . . . . no
N3 Co16 N2 C9 14.4(3) . . . . no
N11 Co16 P1 C15 -66.30(19) . . . . no
O4 Co16 N2 C9 -71.5(3) . . . . no
N11 Co16 P1 C20 46.4(2) . . . . no
O4 Co16 N3 C14 -102.3(3) . . . . no
N8 Co16 N2 C9 -161.2(3) . . . . no
N8 Co16 P1 C20 -48.4(2) . . . . no
P1 Co16 N3 C14 -13.8(3) . . . . no
N8 Co16 O4 N5 43.4(4) . . . . no
N11 Co16 P1 C16 -175.1(2) . . . . no
O4 Co16 P1 C15 109.02(19) . . . . no
P1 Co16 O4 N5 141.1(4) . . . . no
N3 Co16 P1 C20 136.2(2) . . . . no
N8 Co16 P1 C15 -161.07(19) . . . . no
N8 Co16 P1 C16 90.2(2) . . . . no
N2 Co16 N8 O7 144.7(3) . . . . no
N11 Co16 N8 O7 -128.5(3) . . . . no
P1 Co16 N8 O9 153.2(3) . . . . no
O4 Co16 N8 O9 -118.8(3) . . . . no
N2 Co16 N8 O9 -32.1(3) . . . . no
N11 Co16 N8 O9 54.7(3) . . . . no
O4 Co16 N3 C10 74.7(3) . . . . no
N2 Co16 N3 C10 -12.7(3) . . . . no
N3 Co16 O4 N5 -135.5(4) . . . . no
N11 Co16 N2 C9 105.6(3) . . . . no
P1 Co16 N11 O10 48.8(3) . . . . no
O4 Co16 P1 C16 0.3(2) . . . . no
P1 Co16 N3 C10 163.2(3) . . . . no
N11 Co16 N2 N1 -82.5(4) . . . . no
N8 Co16 N11 O10 147.2(3) . . . . no
N11 Co16 N3 C10 -98.9(3) . . . . no
N8 Co16 N11 O12 -39.7(3) . . . . no
O4 Co16 N2 N1 100.4(4) . . . . no
N2 Co16 N3 C14 170.4(4) . . . . no
N11 Co16 N3 C14 84.1(3) . . . . no
N3 Co16 N11 O10 -34.5(3) . . . . no
O4 Co16 N8 O7 58.0(3) . . . . no
O4 Co16 P1 C20 -138.3(2) . . . . no
N2 Co16 O4 N5 -54.3(4) . . . . no
N8 Co16 N2 N1 10.7(4) . . . . no
N3 Co16 N11 O12 138.6(3) . . . . no
N2 Co16 N11 O10 -115.4(3) . . . . no
P1 Co16 N8 O7 -30.0(3) . . . . no
N3 Co16 P1 C15 23.46(18) . . . . no
N3 Co16 P1 C16 -85.3(2) . . . . no
N3 Co16 N2 N1 -173.8(4) . . . . no
N2 Co16 N11 O12 57.7(3) . . . . no
P1 Co16 N11 O12 -138.1(3) . . . . no
C15 P1 C16 C17 -45.0(4) . . . . no
Co16 P1 C16 C18 175.1(3) . . . . no
C20 P1 C16 C17 -157.5(3) . . . . no
C15 P1 C16 C18 70.2(4) . . . . no
C16 P1 C20 C23 -164.2(3) . . . . no
Co16 P1 C16 C19 -64.7(4) . . . . no
C15 P1 C20 C23 84.5(4) . . . . no
C15 P1 C20 C21 -33.8(4) . . . . no
Co16 P1 C20 C22 92.6(4) . . . . no
C20 P1 C16 C19 77.8(4) . . . . no
Co16 P1 C20 C21 -142.0(3) . . . . no
Co16 P1 C16 C17 60.0(4) . . . . no
Co16 P1 C20 C23 -23.7(4) . . . . no
C15 P1 C16 C19 -169.6(4) . . . . no
Co16 P1 C15 C14 -32.8(3) . . . . no
C16 P1 C20 C22 -47.9(4) . . . . no
C16 P1 C15 C14 86.2(4) . . . . no
C20 P1 C15 C14 -157.4(3) . . . . no
C15 P1 C20 C22 -159.2(4) . . . . no
C16 P1 C20 C21 77.5(4) . . . . no
C20 P1 C16 C18 -42.4(4) . . . . no
Co1 P2 C46 C48 -63.4(4) . . . . no
C46 P2 C50 C53 -46.1(4) . . . . no
C45 P2 C50 C51 -34.0(4) . . . . no
C45 P2 C50 C53 -156.9(3) . . . . no
C46 P2 C50 C51 76.8(4) . . . . no
C45 P2 C46 C47 70.4(4) . . . . no
C50 P2 C45 C44 -156.6(3) . . . . no
Co1 P2 C50 C53 95.8(3) . . . . no
C46 P2 C45 C44 87.1(4) . . . . no
C45 P2 C46 C49 -46.7(3) . . . . no
C45 P2 C46 C48 -167.7(3) . . . . no
C50 P2 C46 C47 -41.9(4) . . . . no
Co1 P2 C46 C49 57.6(3) . . . . no
Co1 P2 C46 C47 174.7(3) . . . . no
C46 P2 C50 C52 -164.2(3) . . . . no
Co1 P2 C45 C44 -32.3(3) . . . . no
Co1 P2 C50 C52 -22.4(3) . . . . no
Co1 P2 C50 C51 -141.4(3) . . . . no
C50 P2 C46 C48 80.1(4) . . . . no
C50 P2 C46 C49 -159.0(3) . . . . no
C45 P2 C50 C52 85.0(3) . . . . no
Co16 O4 N5 O6 176.3(4) . . . . no
Co10 O9 N8 O7 175.5(3) . . . . no
Co10 O9 N8 Co16 -7.6(5) . . . . no
Co10 O12 N11 O10 154.9(3) . . . . no
Co10 O12 N11 Co16 -18.6(5) . . . . no
Co10 O13 N14 O15 173.8(3) . . . . no
Co10 O13 N14 Co1 -8.7(4) . . . . no
Co10 O16 N17 O18 154.9(3) . . . . no
Co10 O16 N17 Co1 -19.5(4) . . . . no
Co1 O19 N20 O21 176.9(3) . . . . no
Co10 N1 C7 C8 131.6(4) . . . . no
Co10 N1 N2 C9 -146.1(3) . . . . no
C7 N1 N2 C9 1.8(5) . . . . no
Co10 N1 C7 C6 -47.6(6) . . . . no
N2 N1 C7 C8 -0.9(5) . . . . no
N2 N1 C7 C6 180.0(4) . . . . no
Co10 N1 N2 Co16 41.7(4) . . . . no
C7 N1 N2 Co16 -170.4(3) . . . . no
Co16 N2 C9 C10 -13.6(5) . . . . no
Co16 N2 C9 C8 171.8(3) . . . . no
N1 N2 C9 C8 -2.0(5) . . . . no
N1 N2 C9 C10 172.6(4) . . . . no
C10 N3 C14 C15 176.8(4) . . . . no
C14 N3 C10 C11 1.3(7) . . . . no
Co16 N3 C10 C11 -175.8(4) . . . . no
C10 N3 C14 C13 -1.8(7) . . . . no
Co16 N3 C10 C9 8.8(5) . . . . no
C14 N3 C10 C9 -174.2(4) . . . . no
Co16 N3 C14 C13 175.0(3) . . . . no
Co16 N3 C14 C15 -6.4(5) . . . . no
C40 N22 C44 C45 175.7(4) . . . . no
Co1 N22 C44 C45 -5.0(5) . . . . no
C44 N22 C40 C41 2.5(6) . . . . no
Co1 N22 C44 C43 176.9(3) . . . . no
Co1 N22 C40 C39 7.0(4) . . . . no
Co1 N22 C40 C41 -176.9(3) . . . . no
C40 N22 C44 C43 -2.4(6) . . . . no
C44 N22 C40 C39 -173.7(4) . . . . no
Co1 N23 N24 Co10 44.3(4) . . . . no
Co1 N23 N24 C37 -168.0(3) . . . . no
N24 N23 C39 C38 -1.9(4) . . . . no
N24 N23 C39 C40 172.5(3) . . . . no
Co1 N23 C39 C40 -15.3(4) . . . . no
C39 N23 N24 Co10 -145.8(3) . . . . no
C39 N23 N24 C37 1.9(4) . . . . no
Co1 N23 C39 C38 170.3(2) . . . . no
Co10 N24 C37 C38 131.2(3) . . . . no
N23 N24 C37 C36 -179.9(4) . . . . no
Co10 N24 C37 C36 -47.5(6) . . . . no
N23 N24 C37 C38 -1.2(4) . . . . no
C2 C1 C6 C7 177.1(4) . . . . no
C6 C1 C2 C3 0.5(7) . . . . no
C2 C1 C6 C5 -2.6(7) . . . . no
C1 C2 C3 C4 1.4(7) . . . . no
C2 C3 C4 C5 -1.2(7) . . . . no
C3 C4 C5 C6 -1.0(7) . . . . no
C4 C5 C6 C1 2.9(7) . . . . no
C4 C5 C6 C7 -176.9(4) . . . . no
C1 C6 C7 N1 -20.6(7) . . . . no
C1 C6 C7 C8 160.4(5) . . . . no
C5 C6 C7 N1 159.2(4) . . . . no
C5 C6 C7 C8 -19.8(7) . . . . no
C6 C7 C8 C9 178.8(5) . . . . no
N1 C7 C8 C9 -0.3(5) . . . . no
C7 C8 C9 C10 -171.5(5) . . . . no
C7 C8 C9 N2 1.4(5) . . . . no
C8 C9 C10 C11 0.6(9) . . . . no
C8 C9 C10 N3 175.7(5) . . . . no
N2 C9 C10 N3 3.1(6) . . . . no
N2 C9 C10 C11 -172.1(4) . . . . no
N3 C10 C11 C12 0.7(7) . . . . no
C9 C10 C11 C12 175.5(5) . . . . no
C10 C11 C12 C13 -2.2(7) . . . . no
C11 C12 C13 C14 1.7(7) . . . . no
C12 C13 C14 N3 0.3(7) . . . . no
C12 C13 C14 C15 -178.2(4) . . . . no
C13 C14 C15 P1 -152.6(4) . . . . no
N3 C14 C15 P1 28.9(5) . . . . no
C32 C31 C36 C37 178.7(4) . . . . no
C32 C31 C36 C35 -1.1(7) . . . . no
C36 C31 C32 C33 0.5(8) . . . . no
C31 C32 C33 C34 -0.9(9) . . . . no
C32 C33 C34 C35 2.1(10) . . . . no
C33 C34 C35 C36 -2.8(9) . . . . no
C34 C35 C36 C31 2.3(8) . . . . no
C34 C35 C36 C37 -177.6(5) . . . . no
C35 C36 C37 N24 164.5(4) . . . . no
C35 C36 C37 C38 -14.0(7) . . . . no
C31 C36 C37 N24 -15.3(7) . . . . no
C31 C36 C37 C38 166.2(4) . . . . no
N24 C37 C38 C39 0.1(4) . . . . no
C36 C37 C38 C39 178.7(4) . . . . no
C37 C38 C39 N23 1.0(4) . . . . no
C37 C38 C39 C40 -171.6(4) . . . . no
C38 C39 C40 C41 1.8(7) . . . . no
N23 C39 C40 C41 -170.5(4) . . . . no
C38 C39 C40 N22 177.7(4) . . . . no
N23 C39 C40 N22 5.4(5) . . . . no
N22 C40 C41 C42 -1.0(6) . . . . no
C39 C40 C41 C42 174.6(4) . . . . no
C40 C41 C42 C43 -0.6(7) . . . . no
C41 C42 C43 C44 0.7(7) . . . . no
C42 C43 C44 N22 0.8(7) . . . . no
C42 C43 C44 C45 -177.1(4) . . . . no
C43 C44 C45 P2 -154.2(4) . . . . no
N22 C44 C45 P2 27.9(5) . . . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . O16 . 142 0.92 2.47 3.242(9) yes
C19 . H193 . O4 . 131 0.96 2.39 3.100(9) yes
C17 . H173 . O4 . 144 0.99 2.12 2.977(9) yes
C22 . H221 . O7 . 151 0.97 2.37 3.252(9) yes
C21 . H211 . O15 3_565 135 0.96 2.56 3.315(9) yes
C23 . H233 . O10 . 129 0.97 2.42 3.117(9) yes
C31 . H311 . O12 . 154 0.94 2.33 3.197(9) yes
C41 . H411 . O21 2_766 124 0.93 2.60 3.209(9) yes
C43 . H431 . N62 4_746 166 0.90 2.45 3.333(9) yes
C52 . H523 . O18 . 134 0.95 2.40 3.146(9) yes
C53 . H533 . O15 . 144 0.96 2.44 3.261(9) yes
C48 . H481 . O19 . 132 0.95 2.39 3.111(9) yes
C49 . H492 . O19 . 138 0.96 2.22 3.001(9) yes
C60 . H602 . C67 1_656 138 0.98 2.56 3.348(9) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 1 3 x .
-6 2 2 x .
-6 0 4 x .
-6 1 3 x .
-10 0 8 x .
2 2 0 x .
-1 2 1 x .
0 3 1 x .
-2 3 1 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 260918) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.299 0.711 -0.104 100 15 ' '
2 0.423 0.527 0.014 6 0 ' '
3 0.583 0.463 -0.012 9 0 ' '
4 0.703 0.285 0.106 98 15 ' '
5 0.299 0.789 0.396 100 15 ' '
6 0.583 0.037 0.488 9 0 ' '
7 0.703 0.215 0.606 98 15 ' '
8 0.423 0.973 0.514 6 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
_chemical_name_systematic        PNN2Co3NO26
