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

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

data_exp_282
_database_code_depnum_ccdc_archive 'CCDC 1920099'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Republic of Ireland
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H82 Co4 N15 O11, 5(F6 P), 3(C2 H3 N), 0.4(C4 H10 O), F'
_chemical_formula_sum            'C87.60 H95 Co4 F31 N18 O11.40 P5'
_chemical_formula_weight         2561.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C80H82Co4F24N14O10P4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5820(5)
_cell_length_b                   15.0550(7)
_cell_length_c                   16.6109(6)
_cell_angle_alpha                82.568(3)
_cell_angle_beta                 82.672(3)
_cell_angle_gamma                76.060(4)
_cell_volume                     3012.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13928
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.2800
_cell_measurement_theta_min      5.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 4 0.0410
-1 5 -4 0.0105
0 -2 -5 0.1173
0 2 5 0.1173
5 3 1 0.0469
-5 -3 -2 0.0960
-3 1 5 0.0991
-5 -1 3 0.0880
1 -2 -5 0.1173
5 -4 -5 0.1277

_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -5.0000 3.9998 -0.6443 -0.1687 0.1396
-1.0000 5.0000 -3.9998 0.6591 0.2524 -0.0455
0.0000 -1.9996 -4.9998 -0.0369 0.3017 -0.3912
-0.0000 1.9996 4.9998 0.0369 -0.3017 0.3912
4.9999 2.9998 1.0000 0.1985 -0.5074 -0.3239
-4.9999 -2.9998 -2.0000 -0.1651 0.5634 0.2562
-3.0000 0.9997 4.9998 -0.0206 -0.0396 0.6472
-4.9999 -1.0002 2.9999 -0.1282 0.2616 0.6474
1.0000 -1.9996 -4.9998 -0.0518 0.2180 -0.4853
5.0000 -3.9995 -4.9999 -0.3154 -0.0947 -0.9141

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45519
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        58.928
_diffrn_reflns_theta_max         58.928
_diffrn_reflns_theta_min         3.638
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  24.00   1.00    4.42    --    0.00 -77.00 -60.00   78
  2  ω    -20.00  18.00   1.00    4.42    --    0.00 -57.00   0.00   38
  3  ω    -40.00   7.00   1.00    4.42    --    0.00 -19.00  30.00   47
  4  ω     -6.00  65.00   1.00    4.42    --    0.00  38.00   0.00   71
  5  ω     41.00  66.00   1.00    4.42    --    0.00  57.00  90.00   25
  6  ω    -17.00  32.00   1.00    4.42    --    0.00  57.00  90.00   49
  7  ω    -61.00   9.00   1.00    4.42    --    0.00 -38.00 -30.00   70
  8  ω    -67.00  16.00   1.00    4.42    --    0.00 -57.00-150.00   83
  9  ω    -45.00 -18.00   1.00   17.71    --  -80.25  38.00 -90.00   27
 10  ω    -89.00 -61.00   1.00   17.71    --  -80.25 -62.00  12.37   28
 11  ω    -82.00 -55.00   1.00   17.71    --  -80.25 -79.00  14.95   27
 12  ω    -84.00 -57.00   1.00   17.71    --  -80.25 -72.00 -16.40   27
 13  ω    -84.00 -56.00   1.00   17.71    --  -80.25 -77.00 -60.00   28
 14  ω    -83.00 -56.00   1.00   17.71    --  -80.25 -75.00 -82.20   27
 15  ω    -85.00 -58.00   1.00   17.71    --  -80.25 -71.00 -49.18   27
 16  ω    -83.00 -56.00   1.00   17.71    --  -80.25 -76.00-111.46   27
 17  ω    -81.00 -54.00   1.00   17.71    --  -80.25 -82.00-159.93   27
 18  ω    -82.00 -55.00   1.00   17.71    --  -80.25 -78.00-179.77   27
 19  ω    -84.00 -56.00   1.00   17.71    --  -80.25 -76.00-155.42   28
 20  ω    -81.00 -54.00   1.00   17.71    --  -80.25 -82.00 -91.72   27
 21  ω    -82.00 -54.00   1.00   17.71    --  -80.25 -83.00-126.73   28
 22  ω    -81.00 -56.00   1.00   17.71    --  -80.25 -77.00-120.00   25
 23  ω    -87.00 -60.00   1.00   17.71    --  -80.25 -67.00 -67.23   27
 24  ω    -89.00 -62.00   1.00   17.71    --  -80.25 -57.00-120.00   27
 25  ω    -90.00 -62.00   1.00   17.71    --  -80.25 -57.00-170.39   28
 26  ω    -92.00 -65.00   1.00   17.71    --  -80.25 -50.00-169.25   27
 27  ω    -87.00 -60.00   1.00   17.71    --  -80.25 -66.00 -88.67   27
 28  ω    -88.00 -61.00   1.00   17.71    --  -80.25 -65.00 -39.89   27
 29  ω    -83.00 -58.00   1.00   17.71    --  -80.25 -70.00  -7.54   25
 30  ω    -87.00 -60.00   1.00   17.71    --  -80.25 -63.00  46.84   27
 31  ω    -84.00 -57.00   1.00   17.71    --  -80.25 -73.00 102.54   27
 32  ω    -84.00 -56.00   1.00   17.71    --  -80.25 -77.00 150.00   28
 33  ω    -83.00 -56.00   1.00   17.71    --  -80.25 -76.00 153.27   27
 34  ω    -82.00 -55.00   1.00   17.71    --  -80.25 -79.00 103.11   27
 35  ω    -85.00 -58.00   1.00   17.71    --  -80.25 -69.00  68.52   27
 36  ω    -83.00 -55.00   1.00   17.71    --  -80.25 -78.00  35.84   28
 37  ω    -80.00 -55.00   1.00   17.71    --  -80.25 -79.00  28.08   25
 38  ω    -80.00 -55.00   1.00   17.71    --  -80.25 -78.00  53.33   25
 39  ω    -81.00 -56.00   1.00   17.71    --  -80.25 -76.00  64.03   25
 40  ω    -94.00 -66.00   1.00   17.71    --  -80.25 -47.00 149.77   28
 41  ω    -96.00 -68.00   1.00   17.71    --  -80.25 -47.00  96.42   28
 42  ω    -82.00 -55.00   1.00   17.71    --  -80.25 -78.00 134.93   27
 43  ω    -88.00 -61.00   1.00   17.71    --  -80.25 -63.00  73.61   27
 44  ω    -90.00 -63.00   1.00   17.71    --  -80.25 -54.00 117.74   27
 45  ω    -87.00 -60.00   1.00   17.71    --  -80.25 -64.00 149.38   27
 46  ω    -89.00 -62.00   1.00   17.71    --  -80.25 -57.00  90.00   27
 47  ω    -94.00 -66.00   1.00   17.71    --  -80.25 -45.00  -4.09   28
 48  ω    -81.00 -56.00   1.00   17.71    --  -80.25 -77.00 -30.00   25
 49  ω   -142.00-115.00   1.00   17.71    --  -80.25 -76.00  64.03   27
 50  ω    -96.00 -39.00   1.00   17.71    --  -80.25 125.00   0.00   57
 51  ω     38.00  95.00   1.00   17.71    --  101.75 -99.00 -30.00   57
 52  ω     36.00 120.00   1.00   17.71    --  101.75-125.00  60.00   84
 53  ω     60.00 101.00   1.00   17.71    --  101.75 -57.00 120.00   41
 54  ω     34.00 109.00   1.00   17.71    --  101.75 -99.00 150.00   75
 55  ω     36.00  65.00   1.00   17.71    --  101.75 -38.00  60.00   29
 56  ω     35.00 105.00   1.00   17.71    --  101.75 -99.00  90.00   70
 57  ω     37.00 105.00   1.00   17.71    --  101.75-125.00 -90.00   68
 58  ω     37.00 103.00   1.00   17.71    --  101.75 -99.00 -90.00   66
 59  ω     97.00 164.00   1.00   17.71    --  101.75  57.00-120.00   67
 60  ω    122.00 149.00   1.00   17.71    --  101.75  77.00-150.00   27
 61  ω     79.00 152.00   1.00   17.71    --  101.75  77.00 -90.00   73
 62  ω     84.00  98.00   1.00   17.71    --  101.75  57.00  30.00   14
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148615000
_diffrn_orient_matrix_UB_12      0.1020952000
_diffrn_orient_matrix_UB_13      -0.0334531000
_diffrn_orient_matrix_UB_21      -0.0836891000
_diffrn_orient_matrix_UB_22      -0.0110123000
_diffrn_orient_matrix_UB_23      -0.0559419000
_diffrn_orient_matrix_UB_31      -0.0940854000
_diffrn_orient_matrix_UB_32      0.0262598000
_diffrn_orient_matrix_UB_33      0.0677339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6503
_reflns_number_total             8493
_reflns_odcompleteness_completeness 96.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al. 2009), PublCIF (Westrip, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015a)'

_refine_diff_density_max         1.643
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         8493
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.1054
_refine_ls_restrained_S_all      3.461
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C40, C40', C40X}
{N40, N40'}
3. Uiso/Uaniso restraints and constraints
Uanis(P1) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(P1') \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F24) \\sim Ueq,
Uanis(F26) \\sim Ueq, Uanis(N40) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(O42)
\\sim Ueq, Uanis(N61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq:
with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C40) = Uanis(C40') = Uanis(C40X)
Uanis(N40) = Uanis(N40')
4. Rigid body (RIGU) restrains
 P1, F11, F12, F13, F14, F15, F16, P1', F11', F12', F13', F14', F15', F16', P2,
  F21, F22, F23, F25, F24, F26, N40, O41, O42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P2, F22, F23, F24, F25, F26, F21} sigma for 1-2: 0.02, 1-3: 0.04
{P1, F11, F12, F13, F14, F15, F16} sigma for 1-2: 0.02, 1-3: 0.04
{P1', F11', F12', F13', F14', F15', F16'} sigma for 1-2: 0.02, 1-3: 0.04
as
{P2, F21, F22, F23, F25, F24, F26}
{N61, C62, C63} sigma for 1-2: 0.02, 1-3: 0.04
as
{N51, C52, C53}
{C104, C103, O100, C102, C101} sigma for 1-2: 0.02, 1-3: 0.04
as
{C101, C102, O100, C103, C104}
6. Others
 Fixed Sof: C40'(0.25) N40'(0.25) H40A(0.25) H40B(0.25) C40X(0.5) H40X(0.5)
 C40(0.25) N40(0.25) O41(0.25) O42(0.25) P1(0.3) F11(0.3) F12(0.3) F13(0.3)
 F14(0.3) F15(0.3) F16(0.3) P1'(0.2) F11'(0.2) F12'(0.2) F13'(0.2) F14'(0.2)
 F15'(0.2) F16'(0.2) N61(0.5) C62(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
 C101(0.2) H10A(0.2) H10B(0.2) H10C(0.2) C102(0.2) H10D(0.2) H10E(0.2)
 O100(0.2) C103(0.2) H10F(0.2) H10G(0.2) C104(0.2) H10H(0.2) H10I(0.2)
 H10J(0.2) F99(0.3) F98(0.1) F97(0.1)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C24(H24A,H24B), C30(H30A,H30B),
 C31(H31A,H31B), C102(H10D,H10E), C103(H10F,H10G)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C39(H39), C40X(H40X)
7.c X=CH2 refined with riding coordinates:
 N40'(H40A,H40B)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C53(H53A,H53B,
 H53C), C63(H63A,H63B,H63C), C101(H10A,H10B,H10C), C104(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.33463(8) 0.81817(8) 0.30610(6) 0.0413(4) Uani 1 1 d . . . . .
Co2 Co 0.34401(10) 0.64540(8) 0.20436(7) 0.0508(4) Uani 1 1 d . . . . .
O1 O 0.2624(4) 0.7544(3) 0.2479(3) 0.0448(12) Uani 1 1 d . . . . .
O2 O 0.4702(5) 0.6976(4) 0.1933(3) 0.0619(15) Uani 1 1 d . . . . .
O3 O 0.5459(6) 0.7997(5) 0.2171(4) 0.0823(19) Uani 1 1 d . . . . .
O4 O 0.3920(4) 0.7112(4) 0.3762(3) 0.0539(13) Uani 1 1 d . . . . .
O5 O 0.3772(5) 0.5910(4) 0.3109(3) 0.0603(15) Uani 1 1 d . . . . .
N1 N 0.4181(5) 0.8856(4) 0.3518(4) 0.0496(15) Uani 1 1 d . . . . .
N2 N 0.2796(4) 0.9383(4) 0.2472(3) 0.0438(14) Uani 1 1 d . . . . .
N3 N 0.2013(5) 0.8485(4) 0.3795(4) 0.0466(14) Uani 1 1 d . . . . .
N4 N 0.4197(7) 0.5265(5) 0.1729(4) 0.0652(19) Uani 1 1 d . . . . .
N5 N 0.2170(6) 0.5909(4) 0.2125(4) 0.0555(17) Uani 1 1 d . . . . .
N6 N 0.3080(5) 0.6940(4) 0.0957(4) 0.0505(15) Uani 1 1 d . . . . .
N7 N 0.4639(5) 0.7738(5) 0.2298(4) 0.0545(17) Uani 1 1 d . . . . .
C1 C 0.4680(7) 0.8586(7) 0.4218(5) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.453370 0.808134 0.456161 0.077 Uiso 1 1 calc R . . . .
C2 C 0.5408(8) 0.9066(7) 0.4418(6) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.576105 0.887314 0.489045 0.086 Uiso 1 1 calc R . . . .
C3 C 0.5608(7) 0.9815(8) 0.3928(6) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.611044 1.012517 0.405649 0.088 Uiso 1 1 calc R . . . .
C4 C 0.5064(6) 1.0116(7) 0.3237(5) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.516223 1.064433 0.290879 0.076 Uiso 1 1 calc R . . . .
C5 C 0.4359(6) 0.9599(6) 0.3048(5) 0.0523(19) Uani 1 1 d . . . . .
C6 C 0.3741(6) 0.9832(5) 0.2296(5) 0.0476(18) Uani 1 1 d . . . . .
H6A H 0.348399 1.049266 0.218680 0.057 Uiso 1 1 calc R . . . .
H6B H 0.421418 0.960068 0.182421 0.057 Uiso 1 1 calc R . . . .
C7 C 0.1927(6) 0.9943(5) 0.3040(4) 0.0471(17) Uani 1 1 d . . . . .
H7A H 0.226792 1.028533 0.334729 0.057 Uiso 1 1 calc R . . . .
H7B H 0.139687 1.038004 0.272393 0.057 Uiso 1 1 calc R . . . .
C8 C 0.1365(6) 0.9330(5) 0.3601(4) 0.0456(17) Uani 1 1 d . . . . .
C9 C 0.0276(7) 0.9586(6) 0.3968(5) 0.060(2) Uani 1 1 d . . . . .
H9 H -0.016996 1.016443 0.384040 0.072 Uiso 1 1 calc R . . . .
C10 C -0.0098(7) 0.8933(7) 0.4527(5) 0.070(2) Uani 1 1 d . . . . .
H10 H -0.081486 0.906984 0.477665 0.084 Uiso 1 1 calc R . . . .
C11 C 0.0580(8) 0.8084(7) 0.4718(6) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.032961 0.765239 0.509925 0.086 Uiso 1 1 calc R . . . .
C12 C 0.1611(7) 0.7889(6) 0.4344(5) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.206190 0.731407 0.447381 0.073 Uiso 1 1 calc R . . . .
C13 C 0.2323(6) 0.9338(5) 0.1701(4) 0.0428(16) Uani 1 1 d . . . . .
H13A H 0.290093 0.902765 0.132048 0.051 Uiso 1 1 calc R . . . .
H13B H 0.204626 0.995753 0.145445 0.051 Uiso 1 1 calc R . . . .
C14 C 0.1401(5) 0.8833(5) 0.1849(4) 0.0423(16) Uani 1 1 d . . . . .
C15 C 0.0372(5) 0.9199(5) 0.1569(4) 0.0474(18) Uani 1 1 d . . . . .
H15 H 0.020919 0.980472 0.133175 0.057 Uiso 1 1 calc R . . . .
C16 C -0.0429(6) 0.8672(5) 0.1637(5) 0.0502(19) Uani 1 1 d . . . . .
C17 C -0.1550(6) 0.9091(7) 0.1329(6) 0.066(2) Uani 1 1 d . . . . .
C18 C -0.1393(7) 0.9548(8) 0.0448(6) 0.081(3) Uani 1 1 d . . . . .
H18A H -0.097762 0.909447 0.010256 0.122 Uiso 1 1 calc GR . . . .
H18B H -0.100453 1.002512 0.044154 0.122 Uiso 1 1 calc GR . . . .
H18C H -0.209965 0.980775 0.025299 0.122 Uiso 1 1 calc GR . . . .
C19 C -0.2143(8) 0.9883(9) 0.1844(7) 0.099(4) Uani 1 1 d . . . . .
H19A H -0.174689 1.036390 0.174787 0.149 Uiso 1 1 calc GR . . . .
H19B H -0.217288 0.965678 0.241192 0.149 Uiso 1 1 calc GR . . . .
H19C H -0.287690 1.012050 0.169219 0.149 Uiso 1 1 calc GR . . . .
C20 C -0.2191(9) 0.8376(8) 0.1314(10) 0.119(5) Uani 1 1 d . . . . .
H20A H -0.281221 0.863252 0.100880 0.179 Uiso 1 1 calc GR . . . .
H20B H -0.244405 0.817713 0.186229 0.179 Uiso 1 1 calc GR . . . .
H20C H -0.172890 0.786037 0.106171 0.179 Uiso 1 1 calc GR . . . .
C21 C -0.0162(6) 0.7771(6) 0.2013(5) 0.057(2) Uani 1 1 d . . . . .
H21 H -0.067778 0.741057 0.206755 0.068 Uiso 1 1 calc R . . . .
C22 C 0.0844(6) 0.7405(5) 0.2304(4) 0.0496(18) Uani 1 1 d . . . . .
C23 C 0.1617(6) 0.7940(5) 0.2224(4) 0.0427(17) Uani 1 1 d . . . . .
C24 C 0.1216(7) 0.6408(5) 0.2666(5) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.143631 0.639329 0.320718 0.071 Uiso 1 1 calc R . . . .
H24B H 0.060964 0.610365 0.271476 0.071 Uiso 1 1 calc R . . . .
C25 C 0.5184(9) 0.5057(7) 0.1338(6) 0.083(3) Uani 1 1 d . . . . .
H25 H 0.549834 0.553624 0.108997 0.100 Uiso 1 1 calc R . . . .
C26 C 0.5792(13) 0.4150(8) 0.1272(8) 0.125(5) Uani 1 1 d . . . . .
H26 H 0.648679 0.401799 0.098573 0.150 Uiso 1 1 calc R . . . .
C27 C 0.5283(13) 0.3455(9) 0.1667(9) 0.128(5) Uani 1 1 d . . . . .
H27 H 0.566695 0.284300 0.168450 0.154 Uiso 1 1 calc R . . . .
C28 C 0.4218(13) 0.3676(8) 0.2029(8) 0.117(5) Uani 1 1 d . . . . .
H28 H 0.385494 0.321695 0.224994 0.141 Uiso 1 1 calc R . . . .
C29 C 0.3698(10) 0.4598(6) 0.2058(5) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.2546(8) 0.4933(6) 0.2464(6) 0.068(2) Uani 1 1 d . . . . .
H30A H 0.206025 0.456574 0.234263 0.082 Uiso 1 1 calc R . . . .
H30B H 0.255227 0.488983 0.305062 0.082 Uiso 1 1 calc R . . . .
C31 C 0.1849(8) 0.5932(6) 0.1285(5) 0.066(2) Uani 1 1 d . . . . .
H31A H 0.105854 0.601012 0.130765 0.079 Uiso 1 1 calc R . . . .
H31B H 0.219901 0.535492 0.106423 0.079 Uiso 1 1 calc R . . . .
C32 C 0.2195(7) 0.6709(6) 0.0745(5) 0.057(2) Uani 1 1 d . . . . .
C33 C 0.1710(7) 0.7136(5) 0.0044(5) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.108741 0.698477 -0.009542 0.071 Uiso 1 1 calc R . . . .
C34 C 0.2172(8) 0.7782(6) -0.0433(5) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.184549 0.808619 -0.089387 0.071 Uiso 1 1 calc R . . . .
C35 C 0.3109(7) 0.7989(6) -0.0245(5) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.343979 0.840911 -0.058441 0.069 Uiso 1 1 calc R . . . .
C36 C 0.3546(6) 0.7559(5) 0.0461(5) 0.0512(18) Uani 1 1 d . . . . .
H36 H 0.417605 0.769619 0.060099 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4035(7) 0.6263(6) 0.3684(5) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.4549(7) 0.5599(5) 0.4368(4) 0.057(2) Uani 1 1 d . . . . .
C39 C 0.4458(8) 0.5893(6) 0.5124(5) 0.072(3) Uani 1 1 d . . . . .
H39 H 0.408987 0.649180 0.521225 0.087 Uiso 1 1 calc R . . A .
C40' C 0.4925(8) 0.5283(6) 0.5768(5) 0.067(2) Uani 0.25 1 d . . . B 1
N40' N 0.4719(17) 0.5601(14) 0.6536(11) 0.094(5) Uani 0.25 1 d . . . B 1
H40A H 0.492616 0.523569 0.695788 0.113 Uiso 0.25 1 calc R . . B 1
H40B H 0.438413 0.616379 0.658902 0.113 Uiso 0.25 1 calc R . . B 1
C40X C 0.4925(8) 0.5283(6) 0.5768(5) 0.067(2) Uani 0.5 1 d . . . B 2
H40X H 0.487558 0.547892 0.628234 0.081 Uiso 0.5 1 calc R . . B 2
C40 C 0.4925(8) 0.5283(6) 0.5768(5) 0.067(2) Uani 0.25 1 d . . . B 3
N40 N 0.4719(17) 0.5601(14) 0.6536(11) 0.094(5) Uani 0.25 1 d . U . B 3
O41 O 0.415(2) 0.523(2) 0.707(2) 0.104(9) Uani 0.25 1 d . U . B 3
O42 O 0.510(4) 0.620(3) 0.671(3) 0.140(13) Uani 0.25 1 d . U . B 3
P1 P 0.7376(7) 0.1837(6) 0.3480(5) 0.032(2) Uani 0.3 1 d D U . C 1
F11 F 0.6144(8) 0.1881(11) 0.3403(11) 0.079(5) Uani 0.3 1 d D U . C 1
F12 F 0.7647(12) 0.1919(9) 0.2547(6) 0.057(3) Uani 0.3 1 d D U . C 1
F13 F 0.6974(11) 0.1871(10) 0.4375(6) 0.060(4) Uani 0.3 1 d D U . C 1
F14 F 0.8579(9) 0.1836(11) 0.3585(8) 0.066(4) Uani 0.3 1 d D U . C 1
F15 F 0.7062(13) 0.2915(8) 0.3329(10) 0.078(4) Uani 0.3 1 d D U . C 1
F16 F 0.7689(10) 0.0793(7) 0.3558(9) 0.057(3) Uani 0.3 1 d D U . C 1
P1' P 0.7256(11) 0.2088(8) 0.3325(8) 0.033(4) Uani 0.2 1 d D U . D 2
F11' F 0.7651(16) 0.2760(12) 0.3777(11) 0.058(6) Uiso 0.2 1 d D U . D 2
F12' F 0.6649(16) 0.1531(12) 0.2919(12) 0.054(5) Uiso 0.2 1 d D U . D 2
F13' F 0.8451(13) 0.1538(13) 0.3232(14) 0.065(7) Uiso 0.2 1 d D U . D 2
F14' F 0.7492(16) 0.2582(14) 0.2487(10) 0.063(6) Uiso 0.2 1 d D U . D 2
F15' F 0.6132(15) 0.2738(17) 0.3489(18) 0.125(12) Uiso 0.2 1 d D U . D 2
F16' F 0.725(2) 0.1380(18) 0.4065(14) 0.145(16) Uiso 0.2 1 d D U . D 2
P2 P 0.2199(3) 0.2324(2) 0.3708(2) 0.0945(9) Uani 1 1 d D U . . .
F21 F 0.1180(4) 0.1945(4) 0.3600(4) 0.0913(17) Uani 1 1 d D U . . .
F22 F 0.2829(5) 0.1897(5) 0.2917(4) 0.1031(19) Uani 1 1 d D U . . .
F23 F 0.2637(5) 0.1384(5) 0.4203(4) 0.111(2) Uani 1 1 d D U . . .
F25 F 0.1765(8) 0.3219(5) 0.3184(8) 0.203(5) Uani 1 1 d D U . . .
F24 F 0.3203(7) 0.2693(7) 0.3833(5) 0.164(4) Uani 1 1 d D U . . .
F26 F 0.1590(8) 0.2696(7) 0.4506(6) 0.198(5) Uani 1 1 d D U . . .
P3 P 1.000000 0.500000 0.000000 0.1103(17) Uani 1 2 d S T P . .
F31 F 0.9589(8) 0.5970(5) 0.0361(6) 0.135(3) Uani 1 1 d . . . . .
F32 F 0.9391(7) 0.5435(5) -0.0776(5) 0.129(3) Uani 1 1 d . . . . .
F33 F 0.8943(7) 0.4672(5) 0.0365(5) 0.129(3) Uani 1 1 d . . . . .
P4 P 0.500000 0.000000 0.000000 0.0527(8) Uani 1 2 d S T P . .
F41 F 0.5429(4) 0.0339(4) 0.0749(3) 0.0699(14) Uani 1 1 d . . . . .
F42 F 0.3755(3) 0.0385(3) 0.0363(3) 0.0643(13) Uani 1 1 d . . . . .
F43 F 0.4995(4) 0.0977(3) -0.0513(3) 0.0661(13) Uani 1 1 d . . . . .
N51 N -0.0406(9) 0.8438(7) 0.8509(7) 0.102(3) Uani 1 1 d D . . . .
C52 C -0.0097(12) 0.7776(8) 0.8201(8) 0.104(4) Uani 1 1 d D . . . .
C53 C 0.0345(15) 0.6907(8) 0.7810(10) 0.136(6) Uani 1 1 d D . . . .
H53A H 0.037220 0.704002 0.722791 0.205 Uiso 1 1 calc GR . . . .
H53B H -0.012582 0.648860 0.798913 0.205 Uiso 1 1 calc GR . . . .
H53C H 0.107210 0.663229 0.796166 0.205 Uiso 1 1 calc GR . . . .
N61 N 0.3491(15) 0.3974(14) 0.0186(10) 0.099(6) Uani 0.5 1 d D U . . .
C62 C 0.3131(13) 0.3344(12) 0.0375(10) 0.065(4) Uani 0.5 1 d D U . . .
C63 C 0.2547(16) 0.2600(11) 0.0705(11) 0.069(5) Uani 0.5 1 d D U . . .
H63A H 0.255849 0.249596 0.128639 0.104 Uiso 0.5 1 calc GR . . . .
H63B H 0.290855 0.204416 0.046567 0.104 Uiso 0.5 1 calc GR . . . .
H63C H 0.179819 0.278179 0.057441 0.104 Uiso 0.5 1 calc GR . . . .
C101 C -0.187(4) 0.553(3) 0.217(3) 0.069(12) Uiso 0.2 1 d D . . E 1
H10A H -0.188982 0.489660 0.222071 0.104 Uiso 0.2 1 calc GR . . E 1
H10B H -0.112665 0.558563 0.219459 0.104 Uiso 0.2 1 calc GR . . E 1
H10C H -0.212397 0.583291 0.166538 0.104 Uiso 0.2 1 calc GR . . E 1
C102 C -0.256(3) 0.596(3) 0.283(3) 0.078(13) Uiso 0.2 1 d D . . E 1
H10D H -0.323474 0.635314 0.264501 0.094 Uiso 0.2 1 calc R . . E 1
H10E H -0.274767 0.550616 0.325992 0.094 Uiso 0.2 1 calc R . . E 1
O100 O -0.195(2) 0.6470(16) 0.3107(14) 0.054(6) Uiso 0.2 1 d D . . E 1
C103 C -0.247(3) 0.697(3) 0.372(2) 0.061(10) Uiso 0.2 1 d D . . E 1
H10F H -0.252086 0.656956 0.422571 0.073 Uiso 0.2 1 calc R . . E 1
H10G H -0.320648 0.728513 0.360246 0.073 Uiso 0.2 1 calc R . . E 1
C104 C -0.187(4) 0.763(3) 0.383(3) 0.069(12) Uiso 0.2 1 d D . . E 1
H10H H -0.237173 0.820732 0.393012 0.103 Uiso 0.2 1 calc GR . . E 1
H10I H -0.138334 0.772229 0.334650 0.103 Uiso 0.2 1 calc GR . . E 1
H10J H -0.144232 0.741729 0.428687 0.103 Uiso 0.2 1 calc GR . . E 1
F99 F 0.1869(12) 0.5558(10) 0.4638(9) 0.054(3) Uiso 0.3 1 d . . . F 2
F98 F -0.099(4) 0.552(3) 0.270(3) 0.060(11) Uiso 0.1 1 d . . . G 2
F97 F 0.129(3) 0.541(3) 0.502(2) 0.043(9) Uiso 0.1 1 d . . . H 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.889(5) . ?
Co1 O4 1.907(5) . ?
Co1 N1 1.904(6) . ?
Co1 N2 1.955(6) . ?
Co1 N3 1.940(6) . ?
Co1 N7 1.967(7) . ?
Co2 O1 1.891(5) . ?
Co2 O2 1.914(6) . ?
Co2 O5 1.905(5) . ?
Co2 N4 1.918(7) . ?
Co2 N5 1.948(7) . ?
Co2 N6 1.926(6) . ?
O1 C23 1.359(8) . ?
O2 N7 1.347(9) . ?
O3 N7 1.173(8) . ?
O4 C37 1.273(9) . ?
O5 C37 1.264(10) . ?
N1 C1 1.361(10) . ?
N1 C5 1.327(10) . ?
N2 C6 1.484(9) . ?
N2 C7 1.515(9) . ?
N2 C13 1.496(9) . ?
N3 C8 1.360(10) . ?
N3 C12 1.334(9) . ?
N4 C25 1.312(12) . ?
N4 C29 1.332(12) . ?
N5 C24 1.510(11) . ?
N5 C30 1.489(10) . ?
N5 C31 1.495(10) . ?
N6 C32 1.342(10) . ?
N6 C36 1.353(10) . ?
C1 C2 1.390(13) . ?
C2 C3 1.359(13) . ?
C3 C4 1.380(13) . ?
C4 C5 1.399(11) . ?
C5 C6 1.514(10) . ?
C7 C8 1.464(10) . ?
C8 C9 1.411(11) . ?
C9 C10 1.388(12) . ?
C10 C11 1.379(13) . ?
C11 C12 1.345(12) . ?
C13 C14 1.514(9) . ?
C14 C15 1.393(9) . ?
C14 C23 1.385(10) . ?
C15 C16 1.411(10) . ?
C16 C17 1.524(10) . ?
C16 C21 1.400(11) . ?
C17 C18 1.544(13) . ?
C17 C19 1.543(15) . ?
C17 C20 1.496(13) . ?
C21 C22 1.375(11) . ?
C22 C23 1.389(10) . ?
C22 C24 1.527(10) . ?
C25 C26 1.406(14) . ?
C26 C27 1.404(18) . ?
C27 C28 1.379(19) . ?
C28 C29 1.389(14) . ?
C29 C30 1.515(14) . ?
C31 C32 1.496(11) . ?
C32 C33 1.392(11) . ?
C33 C34 1.367(11) . ?
C34 C35 1.372(12) . ?
C35 C36 1.375(11) . ?
C37 C38 1.514(10) . ?
C38 C39 1.367(12) . ?
C38 C40' 1.367(11) 2_666 ?
C39 C40' 1.406(11) . ?
C39 C40X 1.406(11) . ?
C39 C40 1.406(11) . ?
C40' N40' 1.39(2) . ?
C40 N40 1.39(2) . ?
N40 O41 1.23(4) . ?
N40 O42 1.20(4) . ?
P1 F11 1.556(10) . ?
P1 F12 1.539(10) . ?
P1 F13 1.511(10) . ?
P1 F14 1.546(12) . ?
P1 F15 1.570(11) . ?
P1 F16 1.517(11) . ?
P1' F11' 1.539(12) . ?
P1' F12' 1.526(12) . ?
P1' F13' 1.531(12) . ?
P1' F14' 1.520(15) . ?
P1' F15' 1.528(13) . ?
P1' F16' 1.520(13) . ?
P2 F21 1.562(6) . ?
P2 F22 1.573(6) . ?
P2 F23 1.557(7) . ?
P2 F25 1.528(9) . ?
P2 F24 1.543(6) . ?
P2 F26 1.544(7) . ?
P3 F31 1.595(8) . ?
P3 F31 1.595(8) 2_765 ?
P3 F32 1.571(7) 2_765 ?
P3 F32 1.572(7) . ?
P3 F33 1.554(8) . ?
P3 F33 1.554(8) 2_765 ?
P4 F41 1.602(5) . ?
P4 F41 1.602(5) 2_655 ?
P4 F42 1.602(4) . ?
P4 F42 1.602(4) 2_655 ?
P4 F43 1.601(4) . ?
P4 F43 1.601(4) 2_655 ?
N51 C52 1.140(13) . ?
C52 C53 1.491(17) . ?
N61 C62 1.139(17) . ?
C62 C63 1.494(19) . ?
C101 C102 1.43(5) . ?
C102 O100 1.35(4) . ?
O100 C103 1.36(4) . ?
C103 C104 1.42(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 93.5(2) . . ?
O1 Co1 N1 172.7(2) . . ?
O1 Co1 N2 94.7(2) . . ?
O1 Co1 N3 89.2(2) . . ?
O1 Co1 N7 84.7(3) . . ?
O4 Co1 N2 171.2(2) . . ?
O4 Co1 N3 91.8(2) . . ?
O4 Co1 N7 85.2(2) . . ?
N1 Co1 O4 90.0(2) . . ?
N1 Co1 N2 82.2(2) . . ?
N1 Co1 N3 97.2(3) . . ?
N1 Co1 N7 89.2(3) . . ?
N2 Co1 N7 98.6(3) . . ?
N3 Co1 N2 85.2(2) . . ?
N3 Co1 N7 173.0(3) . . ?
O1 Co2 O2 87.4(2) . . ?
O1 Co2 O5 90.3(2) . . ?
O1 Co2 N4 172.5(3) . . ?
O1 Co2 N5 93.9(2) . . ?
O1 Co2 N6 91.9(2) . . ?
O2 Co2 N4 96.9(3) . . ?
O2 Co2 N5 178.3(3) . . ?
O2 Co2 N6 92.7(3) . . ?
O5 Co2 O2 89.9(2) . . ?
O5 Co2 N4 83.7(3) . . ?
O5 Co2 N5 91.2(3) . . ?
O5 Co2 N6 176.7(3) . . ?
N4 Co2 N5 81.9(3) . . ?
N4 Co2 N6 94.0(3) . . ?
N6 Co2 N5 86.1(3) . . ?
Co1 O1 Co2 118.7(2) . . ?
C23 O1 Co1 121.3(4) . . ?
C23 O1 Co2 118.6(4) . . ?
N7 O2 Co2 118.9(5) . . ?
C37 O4 Co1 130.5(5) . . ?
C37 O5 Co2 129.3(5) . . ?
C1 N1 Co1 125.6(6) . . ?
C5 N1 Co1 114.3(5) . . ?
C5 N1 C1 119.7(7) . . ?
C6 N2 Co1 106.3(4) . . ?
C6 N2 C7 108.4(6) . . ?
C6 N2 C13 110.5(5) . . ?
C7 N2 Co1 107.9(4) . . ?
C13 N2 Co1 114.0(4) . . ?
C13 N2 C7 109.6(5) . . ?
C8 N3 Co1 114.1(5) . . ?
C12 N3 Co1 125.4(5) . . ?
C12 N3 C8 119.3(7) . . ?
C25 N4 Co2 126.2(7) . . ?
C25 N4 C29 120.0(8) . . ?
C29 N4 Co2 113.1(6) . . ?
C24 N5 Co2 111.7(5) . . ?
C30 N5 Co2 106.2(5) . . ?
C30 N5 C24 111.0(6) . . ?
C30 N5 C31 109.0(6) . . ?
C31 N5 Co2 108.4(5) . . ?
C31 N5 C24 110.5(7) . . ?
C32 N6 Co2 114.0(5) . . ?
C32 N6 C36 119.7(7) . . ?
C36 N6 Co2 125.7(5) . . ?
O2 N7 Co1 119.5(5) . . ?
O3 N7 Co1 127.8(7) . . ?
O3 N7 O2 112.1(7) . . ?
N1 C1 C2 119.8(9) . . ?
C3 C2 C1 120.4(8) . . ?
C2 C3 C4 119.8(9) . . ?
C3 C4 C5 117.9(9) . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 C6 114.3(7) . . ?
C4 C5 C6 123.4(8) . . ?
N2 C6 C5 106.3(6) . . ?
C8 C7 N2 109.7(6) . . ?
N3 C8 C7 114.0(6) . . ?
N3 C8 C9 121.2(7) . . ?
C9 C8 C7 124.7(7) . . ?
C10 C9 C8 116.8(8) . . ?
C11 C10 C9 120.8(8) . . ?
C12 C11 C10 119.1(8) . . ?
N3 C12 C11 122.9(8) . . ?
N2 C13 C14 112.1(5) . . ?
C15 C14 C13 122.8(6) . . ?
C23 C14 C13 118.4(6) . . ?
C23 C14 C15 118.6(6) . . ?
C14 C15 C16 121.4(7) . . ?
C15 C16 C17 120.4(7) . . ?
C21 C16 C15 117.6(6) . . ?
C21 C16 C17 122.0(7) . . ?
C16 C17 C18 109.5(7) . . ?
C16 C17 C19 108.2(7) . . ?
C19 C17 C18 105.4(8) . . ?
C20 C17 C16 111.7(8) . . ?
C20 C17 C18 107.6(9) . . ?
C20 C17 C19 114.3(9) . . ?
C22 C21 C16 121.6(7) . . ?
C21 C22 C23 119.4(7) . . ?
C21 C22 C24 124.1(7) . . ?
C23 C22 C24 116.3(7) . . ?
O1 C23 C14 120.5(6) . . ?
O1 C23 C22 118.0(6) . . ?
C14 C23 C22 121.4(6) . . ?
N5 C24 C22 109.9(6) . . ?
N4 C25 C26 123.6(11) . . ?
C27 C26 C25 115.8(12) . . ?
C28 C27 C26 120.3(11) . . ?
C27 C28 C29 118.7(13) . . ?
N4 C29 C28 121.5(11) . . ?
N4 C29 C30 114.6(7) . . ?
C28 C29 C30 123.9(10) . . ?
N5 C30 C29 106.2(7) . . ?
N5 C31 C32 109.9(7) . . ?
N6 C32 C31 114.4(7) . . ?
N6 C32 C33 120.9(8) . . ?
C33 C32 C31 124.6(8) . . ?
C34 C33 C32 118.3(8) . . ?
C33 C34 C35 121.3(8) . . ?
C34 C35 C36 118.0(8) . . ?
N6 C36 C35 121.6(7) . . ?
O4 C37 C38 115.5(7) . . ?
O5 C37 O4 128.1(7) . . ?
O5 C37 C38 116.4(7) . . ?
C39 C38 C37 118.8(7) . . ?
C39 C38 C40' 120.8(7) . 2_666 ?
C40' C38 C37 120.3(7) 2_666 . ?
C38 C39 C40' 119.6(8) . . ?
C38 C39 C40X 119.6(8) . . ?
C38 C39 C40 119.6(8) . . ?
C38 C40' C39 119.6(7) 2_666 . ?
C38 C40' N40' 123.6(10) 2_666 . ?
N40' C40' C39 116.5(10) . . ?
C38 C40X C39 119.6(7) 2_666 . ?
C38 C40 C39 119.6(7) 2_666 . ?
C38 C40 N40 123.6(10) 2_666 . ?
N40 C40 C39 116.5(10) . . ?
O41 N40 C40 118(3) . . ?
O42 N40 C40 123(3) . . ?
O42 N40 O41 119(3) . . ?
F11 P1 F15 86.1(9) . . ?
F12 P1 F11 91.8(9) . . ?
F12 P1 F14 89.9(8) . . ?
F12 P1 F15 82.5(8) . . ?
F13 P1 F11 82.8(9) . . ?
F13 P1 F12 171.8(10) . . ?
F13 P1 F14 95.2(8) . . ?
F13 P1 F15 91.0(9) . . ?
F13 P1 F16 93.2(9) . . ?
F14 P1 F11 176.9(11) . . ?
F14 P1 F15 91.7(9) . . ?
F16 P1 F11 93.5(8) . . ?
F16 P1 F12 93.3(8) . . ?
F16 P1 F14 88.9(8) . . ?
F16 P1 F15 175.7(10) . . ?
F12' P1' F11' 169.2(13) . . ?
F12' P1' F13' 103.0(12) . . ?
F12' P1' F15' 86.0(12) . . ?
F13' P1' F11' 87.7(11) . . ?
F14' P1' F11' 93.7(11) . . ?
F14' P1' F12' 87.8(11) . . ?
F14' P1' F13' 87.1(11) . . ?
F14' P1' F15' 93.5(12) . . ?
F15' P1' F11' 83.3(11) . . ?
F15' P1' F13' 171.0(14) . . ?
F16' P1' F11' 93.9(13) . . ?
F16' P1' F12' 87.2(12) . . ?
F16' P1' F13' 79.7(12) . . ?
F16' P1' F14' 164.4(15) . . ?
F16' P1' F15' 100.8(14) . . ?
F21 P2 F22 90.4(4) . . ?
F23 P2 F21 86.7(3) . . ?
F23 P2 F22 88.3(4) . . ?
F25 P2 F21 91.6(5) . . ?
F25 P2 F22 89.2(5) . . ?
F25 P2 F23 176.9(6) . . ?
F25 P2 F24 89.2(5) . . ?
F25 P2 F26 93.5(6) . . ?
F24 P2 F21 178.8(5) . . ?
F24 P2 F22 90.5(4) . . ?
F24 P2 F23 92.6(5) . . ?
F24 P2 F26 90.3(4) . . ?
F26 P2 F21 88.8(4) . . ?
F26 P2 F22 177.2(5) . . ?
F26 P2 F23 89.0(6) . . ?
F31 P3 F31 180.0(6) . 2_765 ?
F32 P3 F31 91.4(4) . 2_765 ?
F32 P3 F31 91.4(4) 2_765 . ?
F32 P3 F31 88.6(4) 2_765 2_765 ?
F32 P3 F31 88.6(4) . . ?
F32 P3 F32 180.0 2_765 . ?
F33 P3 F31 93.3(4) 2_765 2_765 ?
F33 P3 F31 86.7(4) . 2_765 ?
F33 P3 F31 86.7(4) 2_765 . ?
F33 P3 F31 93.3(4) . . ?
F33 P3 F32 87.9(4) . . ?
F33 P3 F32 92.1(4) . 2_765 ?
F33 P3 F32 87.9(4) 2_765 2_765 ?
F33 P3 F32 92.1(4) 2_765 . ?
F33 P3 F33 180.0 2_765 . ?
F41 P4 F41 180.0(3) 2_655 . ?
F42 P4 F41 89.8(2) . . ?
F42 P4 F41 90.2(2) . 2_655 ?
F42 P4 F41 90.2(2) 2_655 . ?
F42 P4 F41 89.8(2) 2_655 2_655 ?
F42 P4 F42 180.0 . 2_655 ?
F43 P4 F41 90.0(3) . . ?
F43 P4 F41 90.0(3) 2_655 . ?
F43 P4 F41 90.0(3) 2_655 2_655 ?
F43 P4 F41 90.0(3) . 2_655 ?
F43 P4 F42 90.3(2) . 2_655 ?
F43 P4 F42 89.7(2) 2_655 2_655 ?
F43 P4 F42 90.3(2) 2_655 . ?
F43 P4 F42 89.7(2) . . ?
F43 P4 F43 180.0 2_655 . ?
N51 C52 C53 177.9(15) . . ?
N61 C62 C63 171.8(19) . . ?
O100 C102 C101 105(3) . . ?
C102 O100 C103 115(3) . . ?
O100 C103 C104 110(3) . . ?
# start Validation Reply Form
_vrf_THETM01_exp_282             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to weak diffraction the data were cut at resolution 0.90
;
_vrf_PLAT934_exp_282             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          6 Check 
RESPONSE: No obvious reason to delete these
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, diethylether, hexane'
####################################################################### 
# 
# 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_9a(exp_271_sq)
_database_code_depnum_ccdc_archive 'CCDC 1920100'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Republic of Ireland
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H81.6 Co4 N15 O11.4, 6(N O3), [+ 2NO, 2NO2, 2H2O (squeezed)]'
_chemical_formula_sum            'C80 H83.60 Co4 N25 O36.40'
_chemical_formula_weight         2213.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H78N14O6F24P4Co4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2477(6)
_cell_length_b                   11.0788(5)
_cell_length_c                   20.5444(8)
_cell_angle_alpha                93.154(3)
_cell_angle_beta                 98.663(4)
_cell_angle_gamma                90.411(4)
_cell_volume                     2302.07(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5330
_cell_measurement_theta_min      5.6770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over 	a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1138
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 4 0.0630
0 -7 -4 0.0431
-5 5 -3 0.1138
5 -4 4 0.1033
0 -1 13 0.0298
0 1 -13 0.0298
-5 0 10 0.1030
4 1 -12 0.1007
-7 1 1 0.1401

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 6.9954 4.0138 -0.6507 0.8046 0.0725
-0.0003 -6.9954 -4.0138 0.6507 -0.8046 -0.0725
-4.9989 4.9998 -2.9897 -0.3993 0.4545 -0.8754
4.9990 -4.0006 3.9918 0.2809 -0.3472 0.9046
0.0008 -1.0037 13.0052 -0.7117 -0.3584 0.5875
-0.0008 1.0037 -13.0052 0.7117 0.3584 -0.5875
-4.9981 -0.0020 10.0089 -0.8747 -0.4047 -0.2286
3.9983 1.0024 -12.0075 0.8779 0.5207 -0.0082
-6.9982 1.0008 1.0072 -0.5129 -0.2082 -0.9075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_exptl_special_details           
;
Squeezed electron density assigned to 2NO, 2NO2, H2O per cell.
;
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.997
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  61.00   1.00    4.11    --    0.00  38.00-120.00   72
  2  ω     13.00  41.00   1.00    4.11    --    0.00  38.00 -90.00   28
  3  ω    -65.00  11.00   1.00    4.11    --    0.00 -38.00  60.00   76
  4  ω    -65.00 -10.00   1.00    4.11    --    0.00 -38.00 -60.00   55
  5  ω     39.00  70.00   1.00   16.42    --  101.75 -19.00  90.00   31
  6  ω     45.00  94.00   1.00   16.42    --  101.75 -57.00  90.00   49
  7  ω     75.00 104.00   1.00   16.42    --  101.75 -99.00 120.00   29
  8  ω     45.00 110.00   1.00   16.42    --  101.75 -99.00   0.00   65
  9  ω     40.00  95.00   1.00   16.42    --  101.75 -57.00-120.00   55
 10  ω    126.00 167.00   1.00   16.42    --  101.75   0.00-150.00   41
 11  ω     92.00 162.00   1.00   16.42    --  101.75  38.00-120.00   70
 12  ω     91.00 141.00   1.00   16.42    --  101.75  38.00   0.00   50
 13  ω     37.00  66.00   1.00   16.42    --  101.75 -38.00   0.00   29
 14  ω     37.00  65.00   1.00   16.42    --  101.75 -38.00 -30.00   28
 15  ω     34.00 113.00   1.00   16.42    --  101.75 -77.00  30.00   79
 16  ω     36.00  62.00   1.00   16.42    --  101.75-125.00 120.00   26
 17  ω     33.00  64.00   1.00   16.42    --  101.75 -99.00 120.00   31
 18  ω     35.00  94.00   1.00   16.42    --  101.75 -57.00 150.00   59
 19  ω     32.00 111.00   1.00   16.42    --  101.75 -99.00 -90.00   79
 20  ω     76.00 121.00   1.00   16.42    --  101.75-125.00-120.00   45
 21  ω     32.00  57.00   1.00   16.42    --  101.75 -19.00-120.00   25
 22  ω     31.00  98.00   1.00   16.42    --  101.75   0.00-150.00   67
 23  ω     37.00  66.00   1.00   16.42    --  101.75 -38.00 -90.00   29
 24  ω    -68.00 -40.00   1.00   16.42    --  -80.25 125.00-120.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0563192000
_diffrn_orient_matrix_UB_12      -0.0590003000
_diffrn_orient_matrix_UB_13      -0.0592838000
_diffrn_orient_matrix_UB_21      0.0450908000
_diffrn_orient_matrix_UB_22      0.1252869000
_diffrn_orient_matrix_UB_23      -0.0178907000
_diffrn_orient_matrix_UB_31      0.1338849000
_diffrn_orient_matrix_UB_32      -0.0148982000
_diffrn_orient_matrix_UB_33      0.0440170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6013
_reflns_number_total             8112
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al. 2009), PublCIF (Westrip, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015a)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8112
_refine_ls_number_restraints     698
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      0.989
_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)+(0.1158P)²+3.4584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C40, C40A, C40B}
{N8, N8A}
3. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(C40A) = Uanis(C40B)
Uanis(N8) = Uanis(N8A)
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. Same fragment restrains
{C40, N8, O7, O6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40, N8, O6, O7}
{N11, O12, O13, O11} sigma for 1-2: 0.02, 1-3: 0.04
{N21, O21, O22, O23} sigma for 1-2: 0.02, 1-3: 0.04
{N31, O31, O32, O33} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11, O11, O12, O13}
6. Others
 Fixed Sof: C40(0.35) N8(0.35) O6(0.35) O7(0.35) C40A(0.15) N8A(0.15)
 H8AA(0.15) H8AB(0.15) C40B(0.5) H40B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C24(H24A,H24B), C30(H30A,H30B),
 C31(H31A,H31B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C39(H39), C40B(H40B)
7.c X=CH2 refined with riding coordinates:
 N8A(H8AA,H8AB)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.27223(8) 0.62758(7) 0.32613(4) 0.0332(2) Uani 1 1 d . U . . .
Co2 Co 0.40616(8) 0.81812(7) 0.24054(4) 0.0340(2) Uani 1 1 d . U . . .
O1 O 0.2546(3) 0.7353(3) 0.25744(16) 0.0343(8) Uani 1 1 d . U . . .
N1 N 0.2977(4) 0.5090(4) 0.3911(2) 0.0420(10) Uani 1 1 d . U . . .
N2 N 0.1810(4) 0.4922(4) 0.2716(2) 0.0373(10) Uani 1 1 d . U . . .
N3 N 0.0986(4) 0.6694(4) 0.3466(2) 0.0376(10) Uani 1 1 d . U . . .
N4 N 0.5543(5) 0.9196(5) 0.2319(2) 0.0471(11) Uani 1 1 d . U . . .
N5 N 0.3070(4) 0.9559(4) 0.2050(2) 0.0380(10) Uani 1 1 d . U . . .
N6 N 0.3883(4) 0.7559(4) 0.1506(2) 0.0414(10) Uani 1 1 d . U . . .
C1 C 0.3187(6) 0.5305(6) 0.4562(3) 0.0463(14) Uani 1 1 d . U . . .
H1 H 0.318932 0.611558 0.473962 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3401(6) 0.4374(6) 0.4986(3) 0.0562(16) Uani 1 1 d . U . . .
H2 H 0.356049 0.454075 0.544987 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3380(7) 0.3210(6) 0.4727(3) 0.0593(16) Uani 1 1 d . U . . .
H3 H 0.351042 0.255747 0.500953 0.071 Uiso 1 1 calc R . . . .
C4 C 0.3166(6) 0.2989(6) 0.4049(3) 0.0545(15) Uani 1 1 d . U . . .
H4 H 0.318170 0.218679 0.386233 0.065 Uiso 1 1 calc R . . . .
C5 C 0.2933(6) 0.3938(5) 0.3652(3) 0.0453(13) Uani 1 1 d . U . . .
C6 C 0.2606(6) 0.3832(5) 0.2912(3) 0.0434(13) Uani 1 1 d . U . . .
H6A H 0.342444 0.381574 0.270932 0.052 Uiso 1 1 calc R . . . .
H6B H 0.208993 0.308156 0.276548 0.052 Uiso 1 1 calc R . . . .
C7 C 0.0444(6) 0.4764(5) 0.2897(3) 0.0422(12) Uani 1 1 d . U . . .
H7A H -0.018498 0.452708 0.249458 0.051 Uiso 1 1 calc R . . . .
H7B H 0.045201 0.410839 0.320564 0.051 Uiso 1 1 calc R . . . .
C8 C -0.0002(6) 0.5906(5) 0.3210(3) 0.0417(12) Uani 1 1 d . U . . .
C9 C -0.1297(6) 0.6142(6) 0.3277(3) 0.0531(14) Uani 1 1 d . U . . .
H9 H -0.198314 0.559233 0.308678 0.064 Uiso 1 1 calc R . . . .
C10 C -0.1584(7) 0.7174(7) 0.3620(4) 0.0637(18) Uani 1 1 d . U . . .
H10 H -0.247183 0.734832 0.366774 0.076 Uiso 1 1 calc R . . . .
C11 C -0.0576(7) 0.7960(6) 0.3896(4) 0.0603(17) Uani 1 1 d . U . . .
H11 H -0.075426 0.867330 0.414423 0.072 Uiso 1 1 calc R . . . .
C12 C 0.0690(6) 0.7688(5) 0.3804(3) 0.0453(13) Uani 1 1 d . U . . .
H12 H 0.138498 0.823258 0.398995 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1697(5) 0.5066(4) 0.1989(2) 0.0351(11) Uani 1 1 d . U . . .
H13A H 0.120755 0.436144 0.175024 0.042 Uiso 1 1 calc R . . . .
H13B H 0.259263 0.507663 0.186344 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1002(5) 0.6206(4) 0.1781(2) 0.0318(10) Uani 1 1 d . U . . .
C15 C -0.0026(5) 0.6228(5) 0.1253(2) 0.0346(11) Uani 1 1 d . U . . .
H15 H -0.039862 0.548441 0.105518 0.041 Uiso 1 1 calc R . . . .
C16 C -0.0524(5) 0.7304(5) 0.1008(2) 0.0335(11) Uani 1 1 d . U . . .
C17 C -0.1610(5) 0.7277(5) 0.0399(2) 0.0382(12) Uani 1 1 d . U . . .
C18 C -0.2899(6) 0.6873(7) 0.0596(3) 0.0602(17) Uani 1 1 d . U . . .
H18A H -0.357367 0.678155 0.020338 0.090 Uiso 1 1 calc GR . . . .
H18B H -0.318001 0.747914 0.090962 0.090 Uiso 1 1 calc GR . . . .
H18C H -0.277952 0.609696 0.080222 0.090 Uiso 1 1 calc GR . . . .
C19 C -0.1239(6) 0.6379(6) -0.0137(3) 0.0487(14) Uani 1 1 d . U . . .
H19A H -0.189265 0.641061 -0.053635 0.073 Uiso 1 1 calc GR . . . .
H19B H -0.122308 0.555957 0.002072 0.073 Uiso 1 1 calc GR . . . .
H19C H -0.036474 0.659335 -0.023792 0.073 Uiso 1 1 calc GR . . . .
C20 C -0.1761(8) 0.8511(6) 0.0103(3) 0.071(2) Uani 1 1 d . U . . .
H20A H -0.091028 0.877845 -0.000604 0.106 Uiso 1 1 calc GR . . . .
H20B H -0.205498 0.909770 0.042297 0.106 Uiso 1 1 calc GR . . . .
H20C H -0.241559 0.845078 -0.029843 0.106 Uiso 1 1 calc GR . . . .
C21 C -0.0007(5) 0.8389(5) 0.1322(2) 0.0355(11) Uani 1 1 d . U . . .
H21 H -0.034107 0.913233 0.116289 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0985(5) 0.8404(4) 0.1863(2) 0.0324(11) Uani 1 1 d . U . . .
C23 C 0.1476(4) 0.7309(4) 0.2081(2) 0.0280(10) Uani 1 1 d . U . . .
C24 C 0.1669(5) 0.9525(5) 0.2185(3) 0.0383(12) Uani 1 1 d . U . . .
H24A H 0.166128 0.953944 0.266711 0.046 Uiso 1 1 calc R . . . .
H24B H 0.119793 1.024463 0.201267 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6788(6) 0.8840(7) 0.2302(3) 0.0592(16) Uani 1 1 d . U . . .
H25 H 0.697580 0.800282 0.226740 0.071 Uiso 1 1 calc R . . . .
C26 C 0.7808(7) 0.9695(9) 0.2334(4) 0.079(2) Uani 1 1 d . U . . .
H26 H 0.869030 0.944399 0.232419 0.094 Uiso 1 1 calc R . . . .
C27 C 0.7518(9) 1.0906(10) 0.2379(5) 0.094(3) Uani 1 1 d . U . . .
H27 H 0.820635 1.149359 0.240648 0.112 Uiso 1 1 calc R . . . .
C28 C 0.6252(8) 1.1268(8) 0.2385(4) 0.079(2) Uani 1 1 d . U . . .
H28 H 0.604974 1.210347 0.240933 0.095 Uiso 1 1 calc R . . . .
C29 C 0.5253(6) 1.0389(6) 0.2355(3) 0.0519(14) Uani 1 1 d . U . . .
C30 C 0.3835(6) 1.0648(5) 0.2370(3) 0.0475(14) Uani 1 1 d . U . . .
H30A H 0.357153 1.137484 0.212543 0.057 Uiso 1 1 calc R . . . .
H30B H 0.367005 1.079093 0.283040 0.057 Uiso 1 1 calc R . . . .
C31 C 0.3054(6) 0.9541(6) 0.1320(3) 0.0458(13) Uani 1 1 d . U . . .
H31A H 0.220013 0.984529 0.110421 0.055 Uiso 1 1 calc R . . . .
H31B H 0.376776 1.007341 0.121877 0.055 Uiso 1 1 calc R . . . .
C32 C 0.3245(5) 0.8283(6) 0.1064(3) 0.0430(12) Uani 1 1 d . U . . .
C33 C 0.2863(6) 0.7862(7) 0.0411(3) 0.0571(16) Uani 1 1 d . U . . .
H33 H 0.238035 0.836765 0.010554 0.069 Uiso 1 1 calc R . . . .
C34 C 0.3186(6) 0.6721(7) 0.0212(3) 0.0581(16) Uani 1 1 d . U . . .
H34 H 0.291500 0.641808 -0.022949 0.070 Uiso 1 1 calc R . . . .
C35 C 0.3917(6) 0.6008(7) 0.0667(3) 0.0582(16) Uani 1 1 d . U . . .
H35 H 0.418550 0.522618 0.053285 0.070 Uiso 1 1 calc R . . . .
C36 C 0.4248(5) 0.6437(6) 0.1307(3) 0.0456(13) Uani 1 1 d . U . . .
H36 H 0.474036 0.594539 0.161706 0.055 Uiso 1 1 calc R . . . .
N7 N 0.4541(5) 0.6020(4) 0.3057(2) 0.0421(10) Uani 1 1 d . U . . .
O2 O 0.5086(4) 0.6832(4) 0.27357(18) 0.0439(9) Uani 1 1 d . U . . .
O3 O 0.5266(4) 0.5235(4) 0.3275(2) 0.0520(10) Uani 1 1 d . U . . .
O4 O 0.3550(3) 0.7489(3) 0.38999(16) 0.0367(8) Uani 1 1 d . U . . .
O5 O 0.4264(4) 0.8918(3) 0.32847(16) 0.0385(8) Uani 1 1 d . U . . .
C37 C 0.4104(5) 0.8494(5) 0.3816(2) 0.0345(11) Uani 1 1 d . U . . .
C38 C 0.4572(5) 0.9264(4) 0.4431(2) 0.0342(11) Uani 1 1 d . U . . .
C39 C 0.4032(6) 0.9120(5) 0.4998(3) 0.0436(13) Uani 1 1 d . U . . .
H39 H 0.336786 0.851915 0.500395 0.052 Uiso 1 1 calc R . . A .
C40 C 0.4457(6) 0.9848(5) 0.5557(3) 0.0426(12) Uani 0.35 1 d D U P B 1
N8 N 0.3792(14) 0.9558(12) 0.6082(6) 0.081(4) Uani 0.35 1 d D U P B 1
O6 O 0.4058(19) 0.8539(16) 0.6341(7) 0.093(5) Uani 0.35 1 d D U P B 1
O7 O 0.3079(13) 1.0363(19) 0.6254(7) 0.096(5) Uani 0.35 1 d D U P B 1
C40A C 0.4457(6) 0.9848(5) 0.5557(3) 0.0426(12) Uani 0.15 1 d . U P B -2
N8A N 0.3792(14) 0.9558(12) 0.6082(6) 0.081(4) Uani 0.15 1 d . U P B -2
H8AA H 0.319147 0.897439 0.602516 0.098 Uiso 0.15 1 calc R . P B -2
H8AB H 0.397670 0.996069 0.646683 0.098 Uiso 0.15 1 calc R . P B -2
C40B C 0.4457(6) 0.9848(5) 0.5557(3) 0.0426(12) Uani 0.5 1 d . U P B 3
H40B H 0.407678 0.973973 0.594439 0.051 Uiso 0.5 1 calc R . P B 3
N11 N 0.4574(5) 0.3269(5) 0.1429(3) 0.0544(12) Uani 1 1 d D U . . .
O11 O 0.4890(5) 0.3958(5) 0.1938(2) 0.0699(13) Uani 1 1 d D U . . .
O12 O 0.3526(5) 0.2674(5) 0.1375(2) 0.0763(15) Uani 1 1 d D U . . .
O13 O 0.5282(6) 0.3199(6) 0.0995(3) 0.0852(16) Uani 1 1 d D U . . .
N21 N 0.9411(7) 0.2215(5) 0.1339(3) 0.0650(15) Uani 1 1 d D U . . .
O21 O 0.8862(6) 0.3168(5) 0.1170(3) 0.0848(16) Uani 1 1 d D U . . .
O22 O 1.0252(6) 0.2219(5) 0.1818(3) 0.0888(18) Uani 1 1 d D U . . .
O23 O 0.9042(10) 0.1273(5) 0.1022(3) 0.138(3) Uani 1 1 d D U . . .
N31 N 0.1011(6) 1.0860(6) 0.3881(4) 0.0776(17) Uani 1 1 d D U . . .
O31 O 0.2012(5) 1.0319(4) 0.3806(3) 0.0662(12) Uani 1 1 d D U . . .
O32 O 0.0489(7) 1.1485(8) 0.3429(4) 0.143(3) Uani 1 1 d D U . . .
O33 O 0.0573(10) 1.0834(9) 0.4401(5) 0.163(4) Uani 1 1 d D U . . .


_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 O1 1.887(3) . ?
Co1 N1 1.915(5) . ?
Co1 N2 1.964(4) . ?
Co1 N3 1.942(5) . ?
Co1 N7 1.990(5) . ?
Co1 O4 1.923(3) . ?
Co2 O1 1.885(4) . ?
Co2 N4 1.918(5) . ?
Co2 N5 1.954(4) . ?
Co2 N6 1.917(5) . ?
Co2 O2 1.928(4) . ?
Co2 O5 1.922(4) . ?
O1 C23 1.374(5) . ?
N1 C1 1.331(7) . ?
N1 C5 1.353(7) . ?
N2 C6 1.501(7) . ?
N2 C7 1.513(7) . ?
N2 C13 1.498(6) . ?
N3 C8 1.356(7) . ?
N3 C12 1.331(7) . ?
N4 C25 1.342(8) . ?
N4 C29 1.358(8) . ?
N5 C24 1.504(7) . ?
N5 C30 1.498(7) . ?
N5 C31 1.496(7) . ?
N6 C32 1.343(7) . ?
N6 C36 1.360(8) . ?
C1 C2 1.385(8) . ?
C2 C3 1.366(10) . ?
C3 C4 1.384(9) . ?
C4 C5 1.366(8) . ?
C5 C6 1.504(8) . ?
C7 C8 1.494(8) . ?
C8 C9 1.381(8) . ?
C9 C10 1.366(10) . ?
C10 C11 1.380(9) . ?
C11 C12 1.372(9) . ?
C13 C14 1.505(7) . ?
C14 C15 1.396(7) . ?
C14 C23 1.389(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.543(6) . ?
C16 C21 1.395(7) . ?
C17 C18 1.510(8) . ?
C17 C19 1.535(8) . ?
C17 C20 1.527(8) . ?
C21 C22 1.388(7) . ?
C22 C23 1.388(7) . ?
C22 C24 1.493(7) . ?
C25 C26 1.397(10) . ?
C26 C27 1.378(13) . ?
C27 C28 1.363(12) . ?
C28 C29 1.399(9) . ?
C29 C30 1.489(9) . ?
C31 C32 1.487(9) . ?
C32 C33 1.393(8) . ?
C33 C34 1.366(10) . ?
C34 C35 1.392(10) . ?
C35 C36 1.365(8) . ?
N7 O2 1.313(6) . ?
N7 O3 1.209(6) . ?
O4 C37 1.279(6) . ?
O5 C37 1.244(6) . ?
C37 C38 1.499(7) . ?
C38 C39 1.381(8) . ?
C38 C40 1.391(7) 2_676 ?
C39 C40 1.379(8) . ?
C39 C40A 1.379(8) . ?
C39 C40B 1.379(8) . ?
C40 N8 1.410(14) . ?
N8 O6 1.288(16) . ?
N8 O7 1.227(15) . ?
C40A N8A 1.410(14) . ?
N11 O11 1.260(6) . ?
N11 O12 1.242(6) . ?
N11 O13 1.232(6) . ?
N21 O21 1.242(6) . ?
N21 O22 1.207(6) . ?
N21 O23 1.225(7) . ?
N31 O31 1.217(7) . ?
N31 O32 1.247(8) . ?
N31 O33 1.220(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 175.05(19) . . ?
O1 Co1 N2 94.75(16) . . ?
O1 Co1 N3 90.94(16) . . ?
O1 Co1 N7 85.56(17) . . ?
O1 Co1 O4 92.73(14) . . ?
N1 Co1 N2 82.54(18) . . ?
N1 Co1 N3 92.96(19) . . ?
N1 Co1 N7 90.77(19) . . ?
N1 Co1 O4 90.23(17) . . ?
N2 Co1 N7 99.19(19) . . ?
N3 Co1 N2 85.44(18) . . ?
N3 Co1 N7 174.40(19) . . ?
O4 Co1 N2 171.90(16) . . ?
O4 Co1 N3 91.33(17) . . ?
O4 Co1 N7 84.49(17) . . ?
O1 Co2 N4 172.05(19) . . ?
O1 Co2 N5 93.88(17) . . ?
O1 Co2 N6 93.76(17) . . ?
O1 Co2 O2 87.90(15) . . ?
O1 Co2 O5 89.15(15) . . ?
N4 Co2 N5 82.4(2) . . ?
N4 Co2 O2 95.95(19) . . ?
N4 Co2 O5 83.95(18) . . ?
N6 Co2 N4 92.94(19) . . ?
N6 Co2 N5 85.35(19) . . ?
N6 Co2 O2 93.53(19) . . ?
N6 Co2 O5 175.85(18) . . ?
O2 Co2 N5 177.96(18) . . ?
O5 Co2 N5 91.52(17) . . ?
O5 Co2 O2 89.53(16) . . ?
Co2 O1 Co1 118.67(16) . . ?
C23 O1 Co1 122.2(3) . . ?
C23 O1 Co2 116.6(3) . . ?
C1 N1 Co1 126.4(4) . . ?
C1 N1 C5 119.9(5) . . ?
C5 N1 Co1 113.7(4) . . ?
C6 N2 Co1 104.8(3) . . ?
C6 N2 C7 108.6(4) . . ?
C7 N2 Co1 109.2(3) . . ?
C13 N2 Co1 114.0(3) . . ?
C13 N2 C6 110.9(4) . . ?
C13 N2 C7 109.2(4) . . ?
C8 N3 Co1 115.3(4) . . ?
C12 N3 Co1 126.0(4) . . ?
C12 N3 C8 118.7(5) . . ?
C25 N4 Co2 126.6(5) . . ?
C25 N4 C29 120.5(6) . . ?
C29 N4 Co2 112.4(4) . . ?
C24 N5 Co2 111.4(3) . . ?
C30 N5 Co2 104.8(3) . . ?
C30 N5 C24 113.1(4) . . ?
C31 N5 Co2 109.5(4) . . ?
C31 N5 C24 108.6(4) . . ?
C31 N5 C30 109.4(4) . . ?
C32 N6 Co2 114.8(4) . . ?
C32 N6 C36 119.9(5) . . ?
C36 N6 Co2 125.0(4) . . ?
N1 C1 C2 121.4(6) . . ?
C3 C2 C1 119.0(6) . . ?
C2 C3 C4 119.5(6) . . ?
C5 C4 C3 119.3(6) . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C6 113.8(5) . . ?
C4 C5 C6 125.3(5) . . ?
N2 C6 C5 106.4(4) . . ?
C8 C7 N2 111.0(4) . . ?
N3 C8 C7 114.6(5) . . ?
N3 C8 C9 121.1(5) . . ?
C9 C8 C7 124.2(5) . . ?
C10 C9 C8 119.4(6) . . ?
C9 C10 C11 119.6(6) . . ?
C12 C11 C10 118.4(6) . . ?
N3 C12 C11 122.8(5) . . ?
N2 C13 C14 112.5(4) . . ?
C15 C14 C13 123.1(4) . . ?
C23 C14 C13 119.2(4) . . ?
C23 C14 C15 117.4(4) . . ?
C16 C15 C14 122.2(5) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 C21 118.2(4) . . ?
C21 C16 C17 121.8(4) . . ?
C18 C17 C16 109.1(4) . . ?
C18 C17 C19 109.1(5) . . ?
C18 C17 C20 110.2(5) . . ?
C19 C17 C16 109.5(4) . . ?
C20 C17 C16 111.5(4) . . ?
C20 C17 C19 107.3(5) . . ?
C22 C21 C16 121.3(5) . . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 C24 124.2(5) . . ?
C23 C22 C24 116.9(4) . . ?
O1 C23 C14 120.3(4) . . ?
O1 C23 C22 117.2(4) . . ?
C22 C23 C14 122.3(4) . . ?
C22 C24 N5 109.8(4) . . ?
N4 C25 C26 120.4(8) . . ?
C27 C26 C25 119.1(8) . . ?
C28 C27 C26 120.6(8) . . ?
C27 C28 C29 118.9(8) . . ?
N4 C29 C28 120.5(7) . . ?
N4 C29 C30 114.6(5) . . ?
C28 C29 C30 124.9(7) . . ?
C29 C30 N5 106.5(5) . . ?
C32 C31 N5 109.4(4) . . ?
N6 C32 C31 115.1(5) . . ?
N6 C32 C33 120.5(6) . . ?
C33 C32 C31 124.3(6) . . ?
C34 C33 C32 119.8(6) . . ?
C33 C34 C35 118.9(6) . . ?
C36 C35 C34 119.8(7) . . ?
N6 C36 C35 120.9(6) . . ?
O2 N7 Co1 119.4(3) . . ?
O3 N7 Co1 124.6(4) . . ?
O3 N7 O2 115.4(5) . . ?
N7 O2 Co2 119.5(3) . . ?
C37 O4 Co1 130.0(3) . . ?
C37 O5 Co2 130.8(3) . . ?
O4 C37 C38 115.7(4) . . ?
O5 C37 O4 127.6(5) . . ?
O5 C37 C38 116.6(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 C40 118.3(5) . 2_676 ?
C40 C38 C37 121.2(5) 2_676 . ?
C40 C39 C38 119.9(5) . . ?
C40A C39 C38 119.9(5) . . ?
C40B C39 C38 119.9(5) . . ?
C38 C40 N8 126.9(7) 2_676 . ?
C39 C40 C38 121.8(5) . 2_676 ?
C39 C40 N8 111.3(7) . . ?
O6 N8 C40 117.3(11) . . ?
O7 N8 C40 114.0(13) . . ?
O7 N8 O6 128.6(16) . . ?
C39 C40A N8A 111.3(7) . . ?
C39 C40B C38 121.8(5) . 2_676 ?
O12 N11 O11 118.4(6) . . ?
O13 N11 O11 120.5(6) . . ?
O13 N11 O12 121.1(6) . . ?
O22 N21 O21 120.4(6) . . ?
O22 N21 O23 121.3(6) . . ?
O23 N21 O21 118.3(6) . . ?
O31 N31 O32 118.4(8) . . ?
O31 N31 O33 120.3(8) . . ?
O33 N31 O32 121.2(9) . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.666
