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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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 
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data_berry236
_database_code_depnum_ccdc_archive 'CCDC 1857930'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_audit_creation_date             2013-09-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        Co2(esp)2(EtOH)2
_chemical_formula_moiety         '2(C18 H26 Co O5)'
_chemical_formula_sum            'C36 H52 Co2 O10'
_chemical_formula_weight         762.63
_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 0.0181 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'
Co Co -2.3653 3.6143 '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'

_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                   12.0937(5)
_cell_length_b                   13.2312(6)
_cell_length_c                   14.6240(6)
_cell_angle_alpha                115.783(2)
_cell_angle_beta                 91.404(2)
_cell_angle_gamma                114.197(2)
_cell_volume                     1862.46(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.66
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.155
_exptl_absorpt_coefficient_mu    7.421
_exptl_absorpt_correction_T_max  0.151491
_exptl_absorpt_correction_T_min  0.031307
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1267 before and 0.0520 after correction.
 The Ratio of minimum to maximum transmission is 0.21.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1273 before and 0.0515 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 53595 reflections, Rint = 0.0511
 (42350 with I > 3sig(I), Rint = 0.0494)
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Grown by slow evaporation of an EtOH solution of the complex at room temperature in air.'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6780
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.025
_diffrn_reflns_theta_min         3.463
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\ ω and 0.6\ φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, K FFCU 2K 90'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6359
_reflns_number_total             6780
_reflns_special_details          
;
 _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+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.043
_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)+(0.0753P)²+0.2165P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. 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, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 O10A-H10A
 0.87 with sigma of 0.01
 C17-H5
 1.90546 with sigma of 0.02
 Co1-H5
 2.647093 with sigma of 0.02
 C35-H10
 1.900594 with sigma of 0.02
 Co2-H10
 2.59407 with sigma of 0.02
 C35A-H10A
 2.009091 with sigma of 0.02
 Co2-H10A
 2.758604 with sigma of 0.02
3. Others
 Sof(O10A)=Sof(H10A)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O10)=Sof(H10)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C17(H17A,H17B), C23(H23A,H23B), C30(H30A,H30B),
 C35(H35A,H35B), C35A(H35C,H35D)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C25(H25), C26(H26), C27(H27), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.98656(3) 1.03725(3) 1.09993(3) 0.03514(11) Uani 1 1 d D . . . .
Co2 Co 0.94616(3) 0.95585(3) 0.56593(3) 0.03464(11) Uani 1 1 d D . . . .
O1 O 0.88921(14) 1.08776(14) 1.02052(12) 0.0403(3) Uani 1 1 d . . . . .
O2 O 0.89725(15) 1.01762(14) 0.85385(12) 0.0405(3) Uani 1 1 d . . . . .
O3 O 0.84299(14) 0.86099(14) 1.03598(12) 0.0403(3) Uani 1 1 d . . . . .
O4 O 0.86112(14) 0.80105(14) 0.87117(12) 0.0411(3) Uani 1 1 d . . . . .
O5 O 0.94405(15) 1.12227(14) 1.23646(12) 0.0399(3) Uani 1 1 d D . . . .
H5 H 0.914(3) 1.086(2) 1.2738(17) 0.060 Uiso 1 1 d D U . . .
O6 O 0.93669(15) 0.79121(14) 0.45568(12) 0.0408(3) Uani 1 1 d . . . . .
O7 O 1.01797(15) 0.86235(14) 0.34718(12) 0.0406(3) Uani 1 1 d . . . . .
O8 O 1.11380(14) 0.99611(14) 0.64623(12) 0.0404(3) Uani 1 1 d . . . . .
O9 O 1.19434(15) 1.07580(15) 0.54314(12) 0.0418(4) Uani 1 1 d . . . . .
O10 O 0.8199(13) 0.8794(13) 0.6381(7) 0.036(2) Uani 0.643(7) 1 d D . P A 1
H10 H 0.832(4) 0.9295(18) 0.7051(13) 0.055 Uiso 0.643(7) 1 d D U P A 1
O10A O 0.843(2) 0.892(2) 0.6523(13) 0.029(3) Uani 0.357(7) 1 d D . P A 2
H10A H 0.850(3) 0.908(6) 0.7174(19) 0.044 Uiso 0.357(7) 1 d D U P A 2
C1 C 0.8595(2) 1.07407(19) 0.93166(17) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.7774(2) 1.1315(2) 0.91843(17) 0.0384(5) Uani 1 1 d . . . . .
C3 C 0.8575(2) 1.2768(2) 0.9840(2) 0.0453(5) Uani 1 1 d . . . . .
H3A H 0.8837 1.3005 1.0574 0.068 Uiso 1 1 calc R U . . .
H3B H 0.8080 1.3180 0.9790 0.068 Uiso 1 1 calc R U . . .
H3C H 0.9315 1.3042 0.9573 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7364(2) 1.0944(2) 0.80427(18) 0.0419(5) Uani 1 1 d . . . . .
H4A H 0.8103 1.1181 0.7765 0.063 Uiso 1 1 calc R U . . .
H4B H 0.6904 1.1388 0.7996 0.063 Uiso 1 1 calc R U . . .
H4C H 0.6823 1.0025 0.7633 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6629(2) 1.0900(2) 0.96424(18) 0.0406(5) Uani 1 1 d . . . . .
H5A H 0.6931 1.1239 1.0402 0.049 Uiso 1 1 calc R U . . .
H5B H 0.6107 1.1284 0.9562 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5823(2) 0.9478(2) 0.91316(18) 0.0399(5) Uani 1 1 d . . . . .
C7 C 0.4830(2) 0.8820(2) 0.82598(19) 0.0440(5) Uani 1 1 d . . . . .
H7 H 0.4624 0.9271 0.7987 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4137(2) 0.7511(2) 0.77833(19) 0.0459(5) Uani 1 1 d . . . . .
H8 H 0.3449 0.7074 0.7196 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4442(2) 0.6836(2) 0.81578(19) 0.0440(5) Uani 1 1 d . . . . .
H9 H 0.3974 0.5937 0.7816 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5435(2) 0.7470(2) 0.90352(18) 0.0397(5) Uani 1 1 d . . . . .
C11 C 0.6099(2) 0.8788(2) 0.95185(17) 0.0387(5) Uani 1 1 d . . . . .
H11 H 0.6759 0.9231 1.0128 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5822(2) 0.6751(2) 0.94256(18) 0.0406(5) Uani 1 1 d . . . . .
H12A H 0.5091 0.5917 0.9207 0.049 Uiso 1 1 calc R U . . .
H12B H 0.6066 0.7225 1.0201 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6917(2) 0.6530(2) 0.90234(18) 0.0408(5) Uani 1 1 d . . . . .
C14 C 0.7256(2) 0.5852(2) 0.9528(2) 0.0512(6) Uani 1 1 d . . . . .
H14A H 0.6533 0.5029 0.9317 0.077 Uiso 1 1 calc R U . . .
H14B H 0.7486 0.6375 1.0292 0.077 Uiso 1 1 calc R U . . .
H14C H 0.7962 0.5723 0.9294 0.077 Uiso 1 1 calc R U . . .
C15 C 0.6561(2) 0.5733(2) 0.78304(19) 0.0481(6) Uani 1 1 d . . . . .
H15A H 0.5802 0.4932 0.7609 0.072 Uiso 1 1 calc R U . . .
H15B H 0.7246 0.5556 0.7598 0.072 Uiso 1 1 calc R U . . .
H15C H 0.6406 0.6201 0.7519 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8080(2) 0.7820(2) 0.93874(18) 0.0378(5) Uani 1 1 d . . . . .
C17 C 0.9233(3) 1.2307(2) 1.2682(2) 0.0481(6) Uani 1 1 d D . . . .
H17A H 0.8342 1.2018 1.2400 0.058 Uiso 1 1 calc R U . . .
H17B H 0.9744 1.2831 1.2383 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9561(3) 1.3093(2) 1.3839(2) 0.0544(6) Uani 1 1 d . . . . .
H18A H 0.9433 1.3837 1.4026 0.082 Uiso 1 1 calc R U . . .
H18B H 1.0440 1.3372 1.4122 0.082 Uiso 1 1 calc R U . . .
H18C H 0.9028 1.2589 1.4136 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9702(2) 0.7763(2) 0.37236(17) 0.0386(5) Uani 1 1 d . . . . .
C20 C 0.9505(2) 0.6434(2) 0.29259(17) 0.0393(5) Uani 1 1 d . . . . .
C21 C 0.8894(2) 0.5483(2) 0.33137(18) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.9459 0.5729 0.3949 0.064 Uiso 1 1 calc R U . . .
H21B H 0.8722 0.4634 0.2770 0.064 Uiso 1 1 calc R U . . .
H21C H 0.8108 0.5475 0.3471 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8648(3) 0.6030(2) 0.19036(19) 0.0469(5) Uani 1 1 d . . . . .
H22A H 0.7841 0.5985 0.2029 0.070 Uiso 1 1 calc R U . . .
H22B H 0.8517 0.5195 0.1364 0.070 Uiso 1 1 calc R U . . .
H22C H 0.9041 0.6654 0.1667 0.070 Uiso 1 1 calc R U . . .
C23 C 1.0776(2) 0.6502(2) 0.27160(18) 0.0421(5) Uani 1 1 d . . . . .
H23A H 1.0638 0.5633 0.2232 0.050 Uiso 1 1 calc R U . . .
H23B H 1.1083 0.7011 0.2356 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1786(2) 0.7069(2) 0.36821(18) 0.0409(5) Uani 1 1 d . . . . .
C25 C 1.2060(2) 0.6313(2) 0.39824(19) 0.0454(5) Uani 1 1 d . . . . .
H25 H 1.1605 0.5415 0.3574 0.054 Uiso 1 1 calc R U . . .
C26 C 1.2988(3) 0.6860(2) 0.4868(2) 0.0495(6) Uani 1 1 d . . . . .
H26 H 1.3179 0.6335 0.5053 0.059 Uiso 1 1 calc R U . . .
C27 C 1.3645(2) 0.8175(2) 0.54915(19) 0.0467(5) Uani 1 1 d . . . . .
H27 H 1.4279 0.8543 0.6101 0.056 Uiso 1 1 calc R U . . .
C28 C 1.3373(2) 0.8953(2) 0.52211(18) 0.0416(5) Uani 1 1 d . . . . .
C29 C 1.2466(2) 0.8386(2) 0.43068(17) 0.0399(5) Uani 1 1 d . . . . .
H29 H 1.2304 0.8911 0.4101 0.048 Uiso 1 1 calc R U . . .
C30 C 1.4048(2) 1.0386(2) 0.58827(19) 0.0431(5) Uani 1 1 d . . . . .
H30A H 1.4149 1.0756 0.5410 0.052 Uiso 1 1 calc R U . . .
H30B H 1.4896 1.0647 0.6249 0.052 Uiso 1 1 calc R U . . .
C31 C 1.3394(2) 1.0960(2) 0.67109(17) 0.0392(5) Uani 1 1 d . . . . .
C32 C 1.3406(2) 1.0599(2) 0.75678(18) 0.0418(5) Uani 1 1 d . . . . .
H32A H 1.2939 1.0921 0.8054 0.063 Uiso 1 1 calc R U . . .
H32B H 1.4272 1.0972 0.7950 0.063 Uiso 1 1 calc R U . . .
H32C H 1.3016 0.9673 0.7250 0.063 Uiso 1 1 calc R U . . .
C33 C 1.4097(2) 1.2412(2) 0.7199(2) 0.0491(6) Uani 1 1 d . . . . .
H33A H 1.4050 1.2646 0.6654 0.074 Uiso 1 1 calc R U . . .
H33B H 1.4975 1.2723 0.7512 0.074 Uiso 1 1 calc R U . . .
H33C H 1.3713 1.2793 0.7742 0.074 Uiso 1 1 calc R U . . .
C34 C 1.2061(2) 1.05203(19) 0.61568(17) 0.0378(5) Uani 1 1 d . . . . .
C35 C 0.7536(4) 0.7537(4) 0.6124(3) 0.0495(12) Uani 0.643(7) 1 d D . P A 1
H35A H 0.7720 0.7428 0.6729 0.059 Uiso 0.643(7) 1 calc R U P A 1
H35B H 0.7776 0.7007 0.5529 0.059 Uiso 0.643(7) 1 calc R U P A 1
C35A C 0.6929(7) 0.7962(8) 0.6027(6) 0.052(2) Uani 0.357(7) 1 d D . P A 2
H35C H 0.6548 0.7847 0.6589 0.062 Uiso 0.357(7) 1 calc R U P A 2
H35D H 0.6551 0.8371 0.5789 0.062 Uiso 0.357(7) 1 calc R U P A 2
C36 C 0.6209(6) 0.7149(6) 0.5837(6) 0.086(2) Uani 0.643(7) 1 d . . P A 1
H36A H 0.5727 0.6227 0.5538 0.130 Uiso 0.643(7) 1 calc R U P A 1
H36B H 0.6058 0.7389 0.5318 0.130 Uiso 0.643(7) 1 calc R U P A 1
H36C H 0.5948 0.7571 0.6462 0.130 Uiso 0.643(7) 1 calc R U P A 1
C36A C 0.6613(7) 0.6740(7) 0.5169(6) 0.055(2) Uani 0.357(7) 1 d . . P A 2
H36D H 0.7043 0.6840 0.4632 0.082 Uiso 0.357(7) 1 calc R U P A 2
H36E H 0.5707 0.6268 0.4870 0.082 Uiso 0.357(7) 1 calc R U P A 2
H36F H 0.6873 0.6273 0.5418 0.082 Uiso 0.357(7) 1 calc R U 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 O1 2.1058(16) . ?
Co1 O2 2.0433(16) 2_777 ?
Co1 O3 2.0079(15) . ?
Co1 O4 2.0233(16) 2_777 ?
Co1 O5 2.0216(15) . ?
Co2 O6 2.0221(15) . ?
Co2 O7 2.0118(15) 2_776 ?
Co2 O8 2.0559(16) . ?
Co2 O9 2.0760(16) 2_776 ?
Co2 O10 2.051(13) . ?
Co2 O10A 2.00(2) . ?
O1 C1 1.253(3) . ?
O2 Co1 2.0433(16) 2_777 ?
O2 C1 1.276(3) . ?
O3 C16 1.268(3) . ?
O4 Co1 2.0233(15) 2_777 ?
O4 C16 1.252(3) . ?
O5 H5 0.868(9) . ?
O5 C17 1.435(3) . ?
O6 C19 1.252(3) . ?
O7 Co2 2.0118(15) 2_776 ?
O7 C19 1.266(3) . ?
O8 C34 1.276(3) . ?
O9 Co2 2.0759(16) 2_776 ?
O9 C34 1.250(3) . ?
O10 H10 0.877(10) . ?
O10 C35 1.379(15) . ?
O10A H10A 0.876(10) . ?
O10A C35A 1.63(3) . ?
C1 C2 1.529(3) . ?
C2 C3 1.542(3) . ?
C2 C4 1.524(3) . ?
C2 C5 1.552(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(3) . ?
C6 C7 1.388(3) . ?
C6 C11 1.399(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(3) . ?
C10 C11 1.391(3) . ?
C10 C12 1.509(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.547(3) . ?
C13 C14 1.542(3) . ?
C13 C15 1.527(3) . ?
C13 C16 1.542(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.484(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.539(3) . ?
C20 C21 1.527(3) . ?
C20 C22 1.539(3) . ?
C20 C23 1.549(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.396(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C29 1.391(3) . ?
C28 C30 1.515(3) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.552(3) . ?
C31 C32 1.524(3) . ?
C31 C33 1.536(3) . ?
C31 C34 1.534(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.456(7) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.428(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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
O2 Co1 O1 165.38(6) 2_777 . ?
O3 Co1 O1 90.82(6) . . ?
O3 Co1 O2 91.41(6) . 2_777 ?
O3 Co1 O4 165.92(7) . 2_777 ?
O3 Co1 O5 100.40(7) . . ?
O4 Co1 O1 85.68(6) 2_777 . ?
O4 Co1 O2 88.67(6) 2_777 2_777 ?
O5 Co1 O1 93.33(6) . . ?
O5 Co1 O2 100.47(6) . 2_777 ?
O5 Co1 O4 93.43(7) . 2_777 ?
O6 Co2 O8 88.36(6) . . ?
O6 Co2 O9 86.38(6) . 2_776 ?
O6 Co2 O10 96.9(4) . . ?
O7 Co2 O6 164.83(7) 2_776 . ?
O7 Co2 O8 90.54(6) 2_776 . ?
O7 Co2 O9 90.70(6) 2_776 2_776 ?
O7 Co2 O10 98.1(4) 2_776 . ?
O8 Co2 O9 164.38(7) . 2_776 ?
O10 Co2 O8 103.1(4) . . ?
O10 Co2 O9 92.1(4) . 2_776 ?
O10A Co2 O6 99.3(6) . . ?
O10A Co2 O7 95.9(6) . 2_776 ?
O10A Co2 O8 95.8(7) . . ?
O10A Co2 O9 99.5(7) . 2_776 ?
C1 O1 Co1 141.36(15) . . ?
C1 O2 Co1 109.56(14) . 2_777 ?
C16 O3 Co1 123.79(14) . . ?
C16 O4 Co1 125.26(15) . 2_777 ?
Co1 O5 H5 123.8(13) . . ?
C17 O5 Co1 124.25(14) . . ?
C17 O5 H5 109.5(12) . . ?
C19 O6 Co2 124.11(15) . . ?
C19 O7 Co2 125.86(14) . 2_776 ?
C34 O8 Co2 112.15(14) . . ?
C34 O9 Co2 139.40(16) . 2_776 ?
Co2 O10 H10 115.6(18) . . ?
C35 O10 Co2 128.0(7) . . ?
C35 O10 H10 110.9(18) . . ?
Co2 O10A H10A 139(3) . . ?
C35A O10A Co2 119.5(10) . . ?
C35A O10A H10A 101(2) . . ?
O1 C1 O2 122.8(2) . . ?
O1 C1 C2 117.67(19) . . ?
O2 C1 C2 119.47(19) . . ?
C1 C2 C3 106.43(19) . . ?
C1 C2 C5 109.17(18) . . ?
C3 C2 C5 108.47(18) . . ?
C4 C2 C1 111.79(18) . . ?
C4 C2 C3 109.56(19) . . ?
C4 C2 C5 111.26(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 108.8 . . ?
C2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C2 114.01(18) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 C11 118.3(2) . . ?
C11 C6 C5 119.7(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C12 121.3(2) . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 C12 120.4(2) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 C6 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
C10 C12 H12A 108.7 . . ?
C10 C12 H12B 108.7 . . ?
C10 C12 C13 114.07(18) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 108.4(2) . . ?
C14 C13 C16 107.18(19) . . ?
C15 C13 C12 110.9(2) . . ?
C15 C13 C14 110.3(2) . . ?
C15 C13 C16 110.38(19) . . ?
C16 C13 C12 109.61(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C13 116.91(19) . . ?
O4 C16 O3 124.9(2) . . ?
O4 C16 C13 118.2(2) . . ?
O5 C17 H17A 109.3 . . ?
O5 C17 H17B 109.3 . . ?
O5 C17 C18 111.8(2) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 O7 125.0(2) . . ?
O6 C19 C20 118.42(19) . . ?
O7 C19 C20 116.59(19) . . ?
C19 C20 C22 106.65(19) . . ?
C19 C20 C23 109.71(18) . . ?
C21 C20 C19 111.18(18) . . ?
C21 C20 C22 110.02(19) . . ?
C21 C20 C23 110.31(19) . . ?
C22 C20 C23 108.88(19) . . ?
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 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 . . ?
C20 C23 H23A 108.5 . . ?
C20 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C20 115.07(18) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C25 C24 C23 122.0(2) . . ?
C29 C24 C23 119.9(2) . . ?
C29 C24 C25 118.1(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C30 122.0(2) . . ?
C29 C28 C27 118.5(2) . . ?
C29 C28 C30 119.5(2) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.1(2) . . ?
C28 C29 H29 118.9 . . ?
C28 C30 H30A 108.5 . . ?
C28 C30 H30B 108.5 . . ?
C28 C30 C31 115.23(19) . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C32 C31 C30 110.94(19) . . ?
C32 C31 C33 109.46(19) . . ?
C32 C31 C34 111.96(19) . . ?
C33 C31 C30 108.4(2) . . ?
C34 C31 C30 108.93(18) . . ?
C34 C31 C33 107.06(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 C31 119.4(2) . . ?
O9 C34 O8 123.4(2) . . ?
O9 C34 C31 117.2(2) . . ?
O10 C35 H35A 110.1 . . ?
O10 C35 H35B 110.1 . . ?
O10 C35 C36 108.1(7) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
O10A C35A H35C 108.5 . . ?
O10A C35A H35D 108.5 . . ?
H35C C35A H35D 107.5 . . ?
C36A C35A O10A 115.0(10) . . ?
C36A C35A H35C 108.5 . . ?
C36A C35A H35D 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -4.6(4) . . . . ?
Co1 O1 C1 C2 177.16(15) . . . . ?
Co1 O2 C1 O1 -1.9(3) 2_777 . . . ?
Co1 O2 C1 C2 176.30(15) 2_777 . . . ?
Co1 O3 C16 O4 3.5(3) . . . . ?
Co1 O3 C16 C13 -177.01(14) . . . . ?
Co1 O4 C16 O3 -1.1(3) 2_777 . . . ?
Co1 O4 C16 C13 179.40(14) 2_777 . . . ?
Co1 O5 C17 C18 -151.60(18) . . . . ?
Co2 O6 C19 O7 2.4(3) . . . . ?
Co2 O6 C19 C20 -176.50(14) . . . . ?
Co2 O7 C19 O6 0.7(3) 2_776 . . . ?
Co2 O7 C19 C20 179.55(14) 2_776 . . . ?
Co2 O8 C34 O9 -1.9(3) . . . . ?
Co2 O8 C34 C31 176.64(14) . . . . ?
Co2 O9 C34 O8 -3.9(4) 2_776 . . . ?
Co2 O9 C34 C31 177.50(15) 2_776 . . . ?
Co2 O10 C35 C36 -117.8(10) . . . . ?
Co2 O10A C35A C36A 66.6(16) . . . . ?
O1 C1 C2 C3 67.0(2) . . . . ?
O1 C1 C2 C4 -173.37(19) . . . . ?
O1 C1 C2 C5 -49.8(2) . . . . ?
O2 C1 C2 C3 -111.3(2) . . . . ?
O2 C1 C2 C4 8.3(3) . . . . ?
O2 C1 C2 C5 131.9(2) . . . . ?
O6 C19 C20 C21 0.4(3) . . . . ?
O6 C19 C20 C22 120.4(2) . . . . ?
O6 C19 C20 C23 -121.8(2) . . . . ?
O7 C19 C20 C21 -178.53(19) . . . . ?
O7 C19 C20 C22 -58.6(3) . . . . ?
O7 C19 C20 C23 59.2(3) . . . . ?
C1 C2 C5 C6 -59.2(2) . . . . ?
C2 C5 C6 C7 -89.5(3) . . . . ?
C2 C5 C6 C11 88.4(3) . . . . ?
C3 C2 C5 C6 -174.8(2) . . . . ?
C4 C2 C5 C6 64.6(3) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C5 C6 C11 C10 -175.9(2) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C7 C6 C11 C10 2.0(3) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C12 -177.1(2) . . . . ?
C9 C10 C11 C6 -1.9(3) . . . . ?
C9 C10 C12 C13 95.9(3) . . . . ?
C10 C12 C13 C14 177.04(19) . . . . ?
C10 C12 C13 C15 -61.8(2) . . . . ?
C10 C12 C13 C16 60.4(2) . . . . ?
C11 C6 C7 C8 -0.4(3) . . . . ?
C11 C10 C12 C13 -81.3(3) . . . . ?
C12 C10 C11 C6 175.3(2) . . . . ?
C12 C13 C16 O3 53.2(3) . . . . ?
C12 C13 C16 O4 -127.2(2) . . . . ?
C14 C13 C16 O3 -64.2(3) . . . . ?
C14 C13 C16 O4 115.3(2) . . . . ?
C15 C13 C16 O3 175.7(2) . . . . ?
C15 C13 C16 O4 -4.8(3) . . . . ?
C19 C20 C23 C24 55.2(3) . . . . ?
C20 C23 C24 C25 98.8(3) . . . . ?
C20 C23 C24 C29 -80.7(3) . . . . ?
C21 C20 C23 C24 -67.6(2) . . . . ?
C22 C20 C23 C24 171.58(19) . . . . ?
C23 C24 C25 C26 179.9(2) . . . . ?
C23 C24 C29 C28 177.8(2) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C24 C29 C28 -1.7(3) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 -1.9(3) . . . . ?
C26 C27 C28 C30 179.1(2) . . . . ?
C27 C28 C29 C24 2.9(3) . . . . ?
C27 C28 C30 C31 -93.5(3) . . . . ?
C28 C30 C31 C32 67.6(3) . . . . ?
C28 C30 C31 C33 -172.2(2) . . . . ?
C28 C30 C31 C34 -56.0(3) . . . . ?
C29 C24 C25 C26 -0.6(3) . . . . ?
C29 C28 C30 C31 87.5(3) . . . . ?
C30 C28 C29 C24 -178.0(2) . . . . ?
C30 C31 C34 O8 125.1(2) . . . . ?
C30 C31 C34 O9 -56.3(2) . . . . ?
C32 C31 C34 O8 2.0(3) . . . . ?
C32 C31 C34 O9 -179.32(18) . . . . ?
C33 C31 C34 O8 -117.9(2) . . . . ?
C33 C31 C34 O9 60.7(3) . . . . ?

####################################################################### 
# 
# 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_twin4
_database_code_depnum_ccdc_archive 'CCDC 1857931'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
loop_
_audit_author_email
berry@chem.wisc.edu
rpakula@chem.wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        Co7(OH)4(Hesp)2(esp)4(MeCN)2.4MeCN
_chemical_formula_moiety         'C100 H132 Co7 N2 O28, 4(C2 H3 N)'
_chemical_formula_sum            'C108 H144 Co7 N6 O28'
_chemical_formula_weight         2386.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   14.4865(8)
_cell_length_b                   17.3169(9)
_cell_length_c                   22.9538(12)
_cell_angle_alpha                94.052(3)
_cell_angle_beta                 94.507(3)
_cell_angle_gamma                95.506(3)
_cell_volume                     5696.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6455
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.279
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.734107
_exptl_absorpt_correction_T_min  0.506381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 126376 reflections, Rint = 0.0803
 (38835 with I > 3sig(I), Rint = 0.0649)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2494
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Grown from MeCN in air'
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21148
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         1.185
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Gromit
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18621
_reflns_number_total             21148
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1387
_refine_ls_number_reflns         21148
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.019
_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)+(0.0463P)²+12.0007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8331(5)
 0.1669(5)
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, All O(H) groups
3. Restrained distances
 O1-H1
 0.84 with sigma of 0.02
 O3-H3
 0.84 with sigma of 0.02
 O4-H4
 0.84 with sigma of 0.02
 O2-H2
 0.84 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C25(H25A,H25B), C32(H32A,H32B), C41(H41A,H41B),
 C48(H48A,H48B), C57(H57A,H57B), C64(H64A,H64B), C73(H73A,H73B), C80(H80A,H80B),
  C89(H89A,H89B), C96(H96A,H96B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C15(H15), C27(H27), C28(H28), C29(H29),
 C31(H31), C43(H43), C44(H44), C45(H45), C47(H47), C59(H59), C60(H60), C61(H61),
  C63(H63), C75(H75), C76(H76), C77(H77), C79(H79), C91(H91), C92(H92),
 C93(H93), C95(H95)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C2S(H2SA,
 H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,H8SC)
4.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.82434(4) 0.22955(3) 0.24192(2) 0.01973(12) Uani 1 1 d . . . . .
Co2 Co 0.66961(4) 0.05801(3) 0.23999(3) 0.02298(13) Uani 1 1 d . . . . .
Co3 Co 0.65848(4) 0.17717(3) 0.10893(3) 0.02237(13) Uani 1 1 d . . . . .
Co4 Co 0.69757(4) 0.34559(3) 0.18384(2) 0.01976(12) Uani 1 1 d . . . . .
Co5 Co 0.85404(4) 0.43455(3) 0.27247(2) 0.02104(13) Uani 1 1 d . . . . .
Co6 Co 0.90340(4) 0.30636(3) 0.39654(2) 0.01955(12) Uani 1 1 d . . . . .
Co7 Co 0.74411(4) 0.16256(3) 0.35312(2) 0.01979(12) Uani 1 1 d . . . . .
O1 O 0.70366(19) 0.16783(16) 0.26436(13) 0.0214(6) Uani 1 1 d D . . . .
H1 H 0.661(3) 0.197(2) 0.261(2) 0.032 Uiso 1 1 d DR . . . .
O2 O 0.75733(19) 0.24281(16) 0.15992(13) 0.0213(6) Uani 1 1 d D . . . .
H2 H 0.790(3) 0.251(3) 0.1325(16) 0.032 Uiso 1 1 d DR . . . .
O3 O 0.77387(19) 0.33558(16) 0.26311(12) 0.0198(6) Uani 1 1 d D . . . .
H3 H 0.739(3) 0.329(3) 0.2892(16) 0.030 Uiso 1 1 d DR . . . .
O4 O 0.86627(19) 0.22373(16) 0.33057(12) 0.0204(6) Uani 1 1 d D . . . .
H4 H 0.908(3) 0.193(2) 0.333(2) 0.031 Uiso 1 1 d DR . . . .
O5 O 0.6660(2) 0.06021(18) 0.15455(13) 0.0280(7) Uani 1 1 d . . . . .
O6 O 0.6007(2) 0.07192(18) 0.06772(15) 0.0354(8) Uani 1 1 d . . . . .
O7 O 0.7755(2) 0.16057(19) 0.05131(14) 0.0329(7) Uani 1 1 d . . . . .
O8 O 0.7021(3) 0.1870(2) -0.03355(15) 0.0450(9) Uani 1 1 d . . . . .
H8 H 0.6662 0.2068 -0.0111 0.067 Uiso 1 1 calc GR . . . .
O9 O 0.6126(2) 0.24793(17) 0.04747(14) 0.0306(7) Uani 1 1 d . . . . .
O10 O 0.6278(2) 0.35838(16) 0.10431(13) 0.0235(6) Uani 1 1 d . . . . .
O11 O 0.5451(2) 0.18495(18) 0.15382(16) 0.0336(8) Uani 1 1 d . . . . .
O12 O 0.5798(2) 0.28962(17) 0.21637(13) 0.0252(6) Uani 1 1 d . . . . .
O13 O 0.81749(19) 0.39485(17) 0.14511(13) 0.0229(6) Uani 1 1 d . . . . .
O14 O 0.9279(2) 0.46122(17) 0.20664(13) 0.0258(6) Uani 1 1 d . . . . .
O15 O 0.6616(2) 0.45388(17) 0.21223(13) 0.0261(7) Uani 1 1 d . . . . .
O16 O 0.7732(2) 0.51887(17) 0.27538(13) 0.0276(7) Uani 1 1 d . . . . .
O17 O 0.93683(19) 0.41290(16) 0.33997(12) 0.0225(6) Uani 1 1 d . . . . .
O18 O 0.98255(19) 0.40814(16) 0.43190(12) 0.0213(6) Uani 1 1 d . . . . .
O19 O 1.04065(19) 0.26143(17) 0.38777(13) 0.0235(6) Uani 1 1 d . . . . .
O20 O 1.0804(2) 0.24402(19) 0.48142(13) 0.0284(7) Uani 1 1 d . . . . .
H20 H 1.0253 0.2535 0.4851 0.043 Uiso 1 1 calc GR . . . .
O21 O 0.90079(19) 0.24786(17) 0.47188(13) 0.0234(6) Uani 1 1 d . . . . .
O22 O 0.7870(2) 0.15556(16) 0.43911(13) 0.0239(6) Uani 1 1 d . . . . .
O23 O 0.7844(2) 0.35390(17) 0.40871(14) 0.0266(7) Uani 1 1 d . . . . .
O24 O 0.67441(19) 0.26289(17) 0.36870(13) 0.0248(6) Uani 1 1 d . . . . .
O25 O 0.8206(2) 0.06277(17) 0.33903(13) 0.0253(6) Uani 1 1 d . . . . .
O26 O 0.7633(2) -0.01274(19) 0.25910(14) 0.0340(8) Uani 1 1 d . . . . .
O27 O 0.6240(2) 0.09332(17) 0.36653(13) 0.0251(6) Uani 1 1 d . . . . .
O28 O 0.5671(2) 0.02033(18) 0.28478(14) 0.0300(7) Uani 1 1 d . . . . .
N1 N 0.8751(3) 0.1263(2) 0.20934(18) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.9565(2) 0.2869(2) 0.22837(15) 0.0235(8) Uani 1 1 d . . . . .
C1 C 0.8812(4) 0.0740(4) 0.1780(3) 0.0437(13) Uani 1 1 d . . . . .
C2 C 0.8878(5) 0.0039(4) 0.1371(3) 0.0572(16) Uani 1 1 d . . . . .
H2A H 0.8513 0.0086 0.1000 0.086 Uiso 1 1 calc GR . . . .
H2B H 0.8634 -0.0429 0.1547 0.086 Uiso 1 1 calc GR . . . .
H2C H 0.9531 0.0001 0.1299 0.086 Uiso 1 1 calc GR . . . .
C3 C 1.0263(3) 0.3227(3) 0.2393(2) 0.0268(9) Uani 1 1 d . . . . .
C4 C 1.1140(3) 0.3707(3) 0.2557(2) 0.0334(11) Uani 1 1 d . . . . .
H4A H 1.1647 0.3464 0.2382 0.050 Uiso 1 1 calc GR . . . .
H4B H 1.1262 0.3756 0.2985 0.050 Uiso 1 1 calc GR . . . .
H4C H 1.1101 0.4225 0.2415 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.6181(3) 0.0290(3) 0.1078(2) 0.0302(10) Uani 1 1 d . . . . .
C6 C 0.5820(4) -0.0558(3) 0.1019(3) 0.0440(13) Uani 1 1 d . . . . .
C7 C 0.6380(4) -0.1051(3) 0.1411(3) 0.0517(16) Uani 1 1 d . . . . .
H7A H 0.7030 -0.1006 0.1315 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.6119 -0.1597 0.1348 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.6353 -0.0868 0.1823 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.4808(4) -0.0596(3) 0.1213(3) 0.0542(15) Uani 1 1 d . . . . .
H8A H 0.4827 -0.0417 0.1629 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.4516 -0.1133 0.1153 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.4444 -0.0260 0.0979 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.5757(4) -0.0856(3) 0.0368(2) 0.0434(13) Uani 1 1 d . . . . .
H9A H 0.5489 -0.1407 0.0328 0.052 Uiso 1 1 calc R . . . .
H9B H 0.5326 -0.0554 0.0144 0.052 Uiso 1 1 calc R . . . .
C10 C 0.6694(4) -0.0799(3) 0.0097(2) 0.0447(14) Uani 1 1 d . . . . .
C11 C 0.7287(4) -0.1388(3) 0.0128(3) 0.0513(15) Uani 1 1 d . . . . .
H11 H 0.7119 -0.1836 0.0328 0.062 Uiso 1 1 calc R . . . .
C12 C 0.8100(5) -0.1325(3) -0.0125(3) 0.0628(19) Uani 1 1 d . . . . .
H12 H 0.8491 -0.1733 -0.0099 0.075 Uiso 1 1 calc R . . . .
C13 C 0.8385(5) -0.0685(4) -0.0423(3) 0.0553(16) Uani 1 1 d . . . . .
H13 H 0.8959 -0.0655 -0.0598 0.066 Uiso 1 1 calc R . . . .
C14 C 0.7804(5) -0.0088(3) -0.0458(3) 0.0500(15) Uani 1 1 d . . . . .
C15 C 0.6963(4) -0.0158(3) -0.0199(2) 0.0472(14) Uani 1 1 d . . . . .
H15 H 0.6566 0.0246 -0.0226 0.057 Uiso 1 1 calc R . . . .
C16 C 0.8083(5) 0.0632(4) -0.0786(3) 0.0582(17) Uani 1 1 d . . . . .
H16A H 0.7529 0.0757 -0.1028 0.070 Uiso 1 1 calc R . . . .
H16B H 0.8553 0.0498 -0.1056 0.070 Uiso 1 1 calc R . . . .
C17 C 0.8485(4) 0.1375(3) -0.0390(2) 0.0448(13) Uani 1 1 d . . . . .
C18 C 0.9316(4) 0.1190(4) 0.0009(3) 0.0564(16) Uani 1 1 d . . . . .
H18A H 0.9563 0.1657 0.0260 0.085 Uiso 1 1 calc GR . . . .
H18B H 0.9801 0.1020 -0.0231 0.085 Uiso 1 1 calc GR . . . .
H18C H 0.9117 0.0774 0.0254 0.085 Uiso 1 1 calc GR . . . .
C19 C 0.8788(6) 0.2034(4) -0.0754(3) 0.076(2) Uani 1 1 d . . . . .
H19A H 0.8242 0.2197 -0.0974 0.114 Uiso 1 1 calc GR . . . .
H19B H 0.9224 0.1858 -0.1028 0.114 Uiso 1 1 calc GR . . . .
H19C H 0.9094 0.2474 -0.0495 0.114 Uiso 1 1 calc GR . . . .
C20 C 0.7724(4) 0.1626(3) -0.0020(2) 0.0361(11) Uani 1 1 d . . . . .
C21 C 0.5981(3) 0.3188(2) 0.05876(19) 0.0234(9) Uani 1 1 d . . . . .
C22 C 0.5446(3) 0.3588(2) 0.01071(19) 0.0245(9) Uani 1 1 d . . . . .
C23 C 0.4846(3) 0.2995(3) -0.0323(2) 0.0311(10) Uani 1 1 d . . . . .
H23A H 0.5245 0.2655 -0.0522 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.4500 0.3269 -0.0614 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.4407 0.2682 -0.0110 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.6192(3) 0.4028(3) -0.0221(2) 0.0311(10) Uani 1 1 d . . . . .
H24A H 0.6577 0.4410 0.0053 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.5888 0.4297 -0.0533 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.6585 0.3658 -0.0393 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.4840(3) 0.4165(2) 0.0390(2) 0.0268(9) Uani 1 1 d . . . . .
H25A H 0.5248 0.4541 0.0664 0.032 Uiso 1 1 calc R . . . .
H25B H 0.4565 0.4461 0.0078 0.032 Uiso 1 1 calc R . . . .
C26 C 0.4061(3) 0.3814(2) 0.0719(2) 0.0276(10) Uani 1 1 d . . . . .
C27 C 0.3157(3) 0.3655(3) 0.0453(2) 0.0313(10) Uani 1 1 d . . . . .
H27 H 0.3018 0.3795 0.0066 0.038 Uiso 1 1 calc R . . . .
C28 C 0.2461(3) 0.3294(3) 0.0750(2) 0.0360(11) Uani 1 1 d . . . . .
H28 H 0.1845 0.3196 0.0566 0.043 Uiso 1 1 calc R . . . .
C29 C 0.2657(3) 0.3074(3) 0.1314(2) 0.0320(10) Uani 1 1 d . . . . .
H29 H 0.2180 0.2816 0.1511 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3552(3) 0.3232(3) 0.1588(2) 0.0279(10) Uani 1 1 d . . . . .
C31 C 0.4236(3) 0.3622(2) 0.1295(2) 0.0254(9) Uani 1 1 d . . . . .
H31 H 0.4837 0.3762 0.1492 0.030 Uiso 1 1 calc R . . . .
C32 C 0.3808(3) 0.2953(3) 0.2184(2) 0.0293(10) Uani 1 1 d . . . . .
H32A H 0.3236 0.2869 0.2391 0.035 Uiso 1 1 calc R . . . .
H32B H 0.4230 0.3365 0.2417 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4286(3) 0.2192(3) 0.2156(2) 0.0269(10) Uani 1 1 d . . . . .
C34 C 0.3682(3) 0.1549(3) 0.1767(3) 0.0417(13) Uani 1 1 d . . . . .
H34A H 0.3062 0.1478 0.1911 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.3972 0.1061 0.1780 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.3625 0.1697 0.1363 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.4455(3) 0.1940(3) 0.2783(2) 0.0382(12) Uani 1 1 d . . . . .
H35A H 0.4849 0.2353 0.3025 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.4767 0.1462 0.2772 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.3858 0.1845 0.2952 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.5253(3) 0.2334(2) 0.1926(2) 0.0250(9) Uani 1 1 d . . . . .
C37 C 0.8922(3) 0.4365(2) 0.15541(19) 0.0235(9) Uani 1 1 d . . . . .
C38 C 0.9441(3) 0.4591(3) 0.10252(19) 0.0270(9) Uani 1 1 d . . . . .
C39 C 0.9713(4) 0.3839(3) 0.0722(2) 0.0342(11) Uani 1 1 d . . . . .
H39A H 1.0097 0.3576 0.1001 0.051 Uiso 1 1 calc GR . . . .
H39B H 1.0067 0.3964 0.0389 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.9150 0.3496 0.0583 0.051 Uiso 1 1 calc GR . . . .
C40 C 1.0319(3) 0.5148(3) 0.1207(2) 0.0336(11) Uani 1 1 d . . . . .
H40A H 1.0147 0.5623 0.1411 0.050 Uiso 1 1 calc GR . . . .
H40B H 1.0627 0.5282 0.0857 0.050 Uiso 1 1 calc GR . . . .
H40C H 1.0744 0.4896 0.1468 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.8763(3) 0.4963(3) 0.05933(19) 0.0282(10) Uani 1 1 d . . . . .
H41A H 0.9105 0.5123 0.0258 0.034 Uiso 1 1 calc R . . . .
H41B H 0.8256 0.4559 0.0439 0.034 Uiso 1 1 calc R . . . .
C42 C 0.8333(3) 0.5656(3) 0.08458(19) 0.0275(10) Uani 1 1 d . . . . .
C43 C 0.8735(3) 0.6414(3) 0.0808(2) 0.0352(11) Uani 1 1 d . . . . .
H43 H 0.9287 0.6498 0.0614 0.042 Uiso 1 1 calc R . . . .
C44 C 0.8339(4) 0.7040(3) 0.1048(2) 0.0381(12) Uani 1 1 d . . . . .
H44 H 0.8608 0.7553 0.1006 0.046 Uiso 1 1 calc R . . . .
C45 C 0.7550(3) 0.6928(3) 0.1351(2) 0.0343(11) Uani 1 1 d . . . . .
H45 H 0.7296 0.7365 0.1526 0.041 Uiso 1 1 calc R . . . .
C46 C 0.7126(3) 0.6174(3) 0.1401(2) 0.0284(10) Uani 1 1 d . . . . .
C47 C 0.7530(3) 0.5552(3) 0.11391(19) 0.0268(10) Uani 1 1 d . . . . .
H47 H 0.7246 0.5039 0.1162 0.032 Uiso 1 1 calc R . . . .
C48 C 0.6274(3) 0.6028(3) 0.1730(2) 0.0313(10) Uani 1 1 d . . . . .
H48A H 0.5880 0.5573 0.1528 0.038 Uiso 1 1 calc R . . . .
H48B H 0.5913 0.6484 0.1708 0.038 Uiso 1 1 calc R . . . .
C49 C 0.6464(3) 0.5875(3) 0.2382(2) 0.0292(10) Uani 1 1 d . . . . .
C50 C 0.5527(3) 0.5712(3) 0.2642(2) 0.0375(12) Uani 1 1 d . . . . .
H50A H 0.5187 0.5241 0.2438 0.056 Uiso 1 1 calc GR . . . .
H50B H 0.5161 0.6154 0.2593 0.056 Uiso 1 1 calc GR . . . .
H50C H 0.5636 0.5638 0.3060 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.7029(4) 0.6573(3) 0.2730(2) 0.0405(12) Uani 1 1 d . . . . .
H51A H 0.7121 0.6466 0.3143 0.061 Uiso 1 1 calc GR . . . .
H51B H 0.6693 0.7036 0.2697 0.061 Uiso 1 1 calc GR . . . .
H51C H 0.7636 0.6666 0.2572 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.6976(3) 0.5138(2) 0.24197(19) 0.0240(9) Uani 1 1 d . . . . .
C53 C 0.9784(3) 0.4465(2) 0.38823(18) 0.0207(8) Uani 1 1 d . . . . .
C54 C 1.0215(3) 0.5302(2) 0.39140(19) 0.0230(9) Uani 1 1 d . . . . .
C55 C 1.0325(3) 0.5595(3) 0.3308(2) 0.0299(10) Uani 1 1 d . . . . .
H55A H 1.0658 0.5232 0.3077 0.045 Uiso 1 1 calc GR . . . .
H55B H 1.0680 0.6110 0.3351 0.045 Uiso 1 1 calc GR . . . .
H55C H 0.9710 0.5631 0.3108 0.045 Uiso 1 1 calc GR . . . .
C56 C 0.9551(3) 0.5793(3) 0.4236(2) 0.0278(10) Uani 1 1 d . . . . .
H56A H 0.8942 0.5741 0.4011 0.042 Uiso 1 1 calc GR . . . .
H56B H 0.9808 0.6341 0.4275 0.042 Uiso 1 1 calc GR . . . .
H56C H 0.9482 0.5610 0.4626 0.042 Uiso 1 1 calc GR . . . .
C57 C 1.1174(3) 0.5370(3) 0.42839(19) 0.0254(9) Uani 1 1 d . . . . .
H57A H 1.1457 0.5915 0.4296 0.030 Uiso 1 1 calc R . . . .
H57B H 1.1062 0.5258 0.4691 0.030 Uiso 1 1 calc R . . . .
C58 C 1.1863(3) 0.4843(3) 0.40670(19) 0.0246(9) Uani 1 1 d . . . . .
C59 C 1.2441(3) 0.5050(3) 0.3633(2) 0.0287(10) Uani 1 1 d . . . . .
H59 H 1.2395 0.5530 0.3463 0.034 Uiso 1 1 calc R . . . .
C60 C 1.3082(3) 0.4562(3) 0.3450(2) 0.0345(11) Uani 1 1 d . . . . .
H60 H 1.3471 0.4712 0.3154 0.041 Uiso 1 1 calc R . . . .
C61 C 1.3162(3) 0.3858(3) 0.3690(2) 0.0306(10) Uani 1 1 d . . . . .
H61 H 1.3603 0.3528 0.3558 0.037 Uiso 1 1 calc R . . . .
C62 C 1.2597(3) 0.3633(3) 0.4126(2) 0.0277(10) Uani 1 1 d . . . . .
C63 C 1.1959(3) 0.4131(3) 0.4311(2) 0.0255(9) Uani 1 1 d . . . . .
H63 H 1.1578 0.3985 0.4612 0.031 Uiso 1 1 calc R . . . .
C64 C 1.2667(3) 0.2864(3) 0.4389(2) 0.0285(10) Uani 1 1 d . . . . .
H64A H 1.2616 0.2942 0.4817 0.034 Uiso 1 1 calc R . . . .
H64B H 1.3291 0.2696 0.4333 0.034 Uiso 1 1 calc R . . . .
C65 C 1.1913(3) 0.2194(3) 0.4126(2) 0.0263(9) Uani 1 1 d . . . . .
C66 C 1.1949(3) 0.2044(3) 0.3471(2) 0.0325(10) Uani 1 1 d . . . . .
H66A H 1.1450 0.1643 0.3317 0.049 Uiso 1 1 calc GR . . . .
H66B H 1.2553 0.1868 0.3391 0.049 Uiso 1 1 calc GR . . . .
H66C H 1.1869 0.2526 0.3281 0.049 Uiso 1 1 calc GR . . . .
C67 C 1.2078(3) 0.1451(3) 0.4435(2) 0.0348(11) Uani 1 1 d . . . . .
H67A H 1.2079 0.1561 0.4860 0.052 Uiso 1 1 calc GR . . . .
H67B H 1.2680 0.1281 0.4344 0.052 Uiso 1 1 calc GR . . . .
H67C H 1.1581 0.1039 0.4299 0.052 Uiso 1 1 calc GR . . . .
C68 C 1.0966(3) 0.2437(2) 0.42585(19) 0.0223(9) Uani 1 1 d . . . . .
C69 C 0.8428(3) 0.1898(2) 0.47869(19) 0.0223(9) Uani 1 1 d . . . . .
C70 C 0.8415(3) 0.1568(2) 0.53910(18) 0.0226(9) Uani 1 1 d . . . . .
C71 C 0.8851(3) 0.0789(3) 0.5336(2) 0.0295(10) Uani 1 1 d . . . . .
H71A H 0.8476 0.0430 0.5041 0.044 Uiso 1 1 calc GR . . . .
H71B H 0.8870 0.0561 0.5715 0.044 Uiso 1 1 calc GR . . . .
H71C H 0.9486 0.0882 0.5218 0.044 Uiso 1 1 calc GR . . . .
C72 C 0.8979(3) 0.2122(3) 0.58683(19) 0.0291(10) Uani 1 1 d . . . . .
H72A H 0.9628 0.2198 0.5775 0.044 Uiso 1 1 calc GR . . . .
H72B H 0.8950 0.1898 0.6248 0.044 Uiso 1 1 calc GR . . . .
H72C H 0.8718 0.2624 0.5887 0.044 Uiso 1 1 calc GR . . . .
C73 C 0.7401(3) 0.1395(3) 0.5537(2) 0.0276(10) Uani 1 1 d . . . . .
H73A H 0.7080 0.1001 0.5237 0.033 Uiso 1 1 calc R . . . .
H73B H 0.7403 0.1165 0.5919 0.033 Uiso 1 1 calc R . . . .
C74 C 0.6845(3) 0.2095(3) 0.5566(2) 0.0274(10) Uani 1 1 d . . . . .
C75 C 0.6769(3) 0.2518(3) 0.6095(2) 0.0298(10) Uani 1 1 d . . . . .
H75 H 0.7069 0.2370 0.6447 0.036 Uiso 1 1 calc R . . . .
C76 C 0.6262(3) 0.3149(3) 0.6111(2) 0.0329(11) Uani 1 1 d . . . . .
H76 H 0.6199 0.3422 0.6477 0.040 Uiso 1 1 calc R . . . .
C77 C 0.5837(3) 0.3394(3) 0.5599(2) 0.0304(10) Uani 1 1 d . . . . .
H77 H 0.5498 0.3837 0.5616 0.036 Uiso 1 1 calc R . . . .
C78 C 0.5913(3) 0.2988(3) 0.5064(2) 0.0264(9) Uani 1 1 d . . . . .
C79 C 0.6392(3) 0.2327(3) 0.50563(19) 0.0258(9) Uani 1 1 d . . . . .
H79 H 0.6410 0.2026 0.4696 0.031 Uiso 1 1 calc R . . . .
C80 C 0.5527(3) 0.3267(3) 0.4489(2) 0.0251(9) Uani 1 1 d . . . . .
H80A H 0.5006 0.3579 0.4567 0.030 Uiso 1 1 calc R . . . .
H80B H 0.5275 0.2809 0.4222 0.030 Uiso 1 1 calc R . . . .
C81 C 0.6262(3) 0.3766(2) 0.41787(19) 0.0228(9) Uani 1 1 d . . . . .
C82 C 0.6683(3) 0.4473(3) 0.4575(2) 0.0283(10) Uani 1 1 d . . . . .
H82A H 0.7043 0.4302 0.4913 0.042 Uiso 1 1 calc GR . . . .
H82B H 0.6184 0.4766 0.4711 0.042 Uiso 1 1 calc GR . . . .
H82C H 0.7093 0.4806 0.4356 0.042 Uiso 1 1 calc GR . . . .
C83 C 0.5783(3) 0.4050(3) 0.3621(2) 0.0316(10) Uani 1 1 d . . . . .
H83A H 0.6243 0.4361 0.3420 0.047 Uiso 1 1 calc GR . . . .
H83B H 0.5290 0.4369 0.3728 0.047 Uiso 1 1 calc GR . . . .
H83C H 0.5512 0.3599 0.3359 0.047 Uiso 1 1 calc GR . . . .
C84 C 0.7012(3) 0.3264(2) 0.39773(18) 0.0209(8) Uani 1 1 d . . . . .
C85 C 0.8170(3) 0.0021(3) 0.3062(2) 0.0247(9) Uani 1 1 d . . . . .
C86 C 0.8814(3) -0.0602(3) 0.3219(2) 0.0277(10) Uani 1 1 d . . . . .
C87 C 0.9815(3) -0.0244(3) 0.3178(2) 0.0352(11) Uani 1 1 d . . . . .
H87A H 0.9894 -0.0116 0.2775 0.053 Uiso 1 1 calc GR . . . .
H87B H 1.0251 -0.0618 0.3291 0.053 Uiso 1 1 calc GR . . . .
H87C H 0.9940 0.0230 0.3443 0.053 Uiso 1 1 calc GR . . . .
C88 C 0.8602(4) -0.1336(3) 0.2802(2) 0.0368(11) Uani 1 1 d . . . . .
H88A H 0.7945 -0.1533 0.2806 0.055 Uiso 1 1 calc GR . . . .
H88B H 0.8996 -0.1733 0.2928 0.055 Uiso 1 1 calc GR . . . .
H88C H 0.8727 -0.1212 0.2404 0.055 Uiso 1 1 calc GR . . . .
C89 C 0.8709(3) -0.0792(3) 0.3863(2) 0.0276(10) Uani 1 1 d . . . . .
H89A H 0.9150 -0.1172 0.3970 0.033 Uiso 1 1 calc R . . . .
H89B H 0.8883 -0.0311 0.4123 0.033 Uiso 1 1 calc R . . . .
C90 C 0.7733(3) -0.1121(3) 0.39710(19) 0.0270(9) Uani 1 1 d . . . . .
C91 C 0.7470(3) -0.1914(3) 0.3948(2) 0.0319(10) Uani 1 1 d . . . . .
H91 H 0.7912 -0.2270 0.3865 0.038 Uiso 1 1 calc R . . . .
C92 C 0.6566(3) -0.2196(3) 0.4044(2) 0.0349(11) Uani 1 1 d . . . . .
H92 H 0.6394 -0.2741 0.4028 0.042 Uiso 1 1 calc R . . . .
C93 C 0.5923(3) -0.1684(3) 0.4162(2) 0.0301(10) Uani 1 1 d . . . . .
H93 H 0.5307 -0.1879 0.4227 0.036 Uiso 1 1 calc R . . . .
C94 C 0.6164(3) -0.0880(3) 0.41869(19) 0.0269(9) Uani 1 1 d . . . . .
C95 C 0.7072(3) -0.0607(2) 0.41056(18) 0.0246(9) Uani 1 1 d . . . . .
H95 H 0.7252 -0.0063 0.4142 0.029 Uiso 1 1 calc R . . . .
C96 C 0.5466(3) -0.0314(3) 0.4302(2) 0.0276(10) Uani 1 1 d . . . . .
H96A H 0.5786 0.0144 0.4545 0.033 Uiso 1 1 calc R . . . .
H96B H 0.4989 -0.0562 0.4534 0.033 Uiso 1 1 calc R . . . .
C97 C 0.4965(3) -0.0022(3) 0.3746(2) 0.0262(9) Uani 1 1 d . . . . .
C98 C 0.4313(3) 0.0572(3) 0.3949(2) 0.0362(11) Uani 1 1 d . . . . .
H98A H 0.4678 0.1010 0.4182 0.054 Uiso 1 1 calc GR . . . .
H98B H 0.3858 0.0323 0.4190 0.054 Uiso 1 1 calc GR . . . .
H98C H 0.3985 0.0762 0.3607 0.054 Uiso 1 1 calc GR . . . .
C99 C 0.4423(3) -0.0704(3) 0.3362(2) 0.0333(11) Uani 1 1 d . . . . .
H99A H 0.4108 -0.0507 0.3018 0.050 Uiso 1 1 calc GR . . . .
H99B H 0.3960 -0.0969 0.3589 0.050 Uiso 1 1 calc GR . . . .
H99C H 0.4855 -0.1071 0.3235 0.050 Uiso 1 1 calc GR . . . .
C100 C 0.5688(3) 0.0407(2) 0.33919(19) 0.0237(9) Uani 1 1 d . . . . .
N1S N 1.1020(5) 0.0770(6) 0.1938(3) 0.097(3) Uani 1 1 d . . . . .
C1S C 1.1542(6) 0.0473(5) 0.2223(3) 0.070(2) Uani 1 1 d . . . . .
C2S C 1.2197(5) 0.0103(5) 0.2573(5) 0.085(3) Uani 1 1 d . . . . .
H2SA H 1.2243 0.0334 0.2978 0.128 Uiso 1 1 calc GR . . . .
H2SB H 1.2808 0.0174 0.2417 0.128 Uiso 1 1 calc GR . . . .
H2SC H 1.1992 -0.0454 0.2565 0.128 Uiso 1 1 calc GR . . . .
N2S N 1.2182(4) 0.6165(4) 0.2344(3) 0.0685(16) Uani 1 1 d . . . . .
C3S C 1.2570(4) 0.5778(4) 0.2053(3) 0.0482(14) Uani 1 1 d . . . . .
C4S C 1.3058(5) 0.5284(4) 0.1676(4) 0.0686(19) Uani 1 1 d . . . . .
H4SA H 1.2878 0.5362 0.1266 0.103 Uiso 1 1 calc GR . . . .
H4SB H 1.2896 0.4739 0.1748 0.103 Uiso 1 1 calc GR . . . .
H4SC H 1.3731 0.5417 0.1759 0.103 Uiso 1 1 calc GR . . . .
N3S N 0.4304(7) -0.2922(6) 0.1687(5) 0.137(4) Uani 1 1 d . . . . .
C5S C 0.3866(6) -0.2490(5) 0.1909(4) 0.074(2) Uani 1 1 d . . . . .
C6S C 0.3282(9) -0.1946(6) 0.2152(6) 0.129(4) Uani 1 1 d . . . . .
H6SA H 0.3139 -0.1574 0.1864 0.193 Uiso 1 1 calc GR . . . .
H6SB H 0.3606 -0.1667 0.2507 0.193 Uiso 1 1 calc GR . . . .
H6SC H 0.2702 -0.2228 0.2250 0.193 Uiso 1 1 calc GR . . . .
N4S N 0.1117(10) -0.1713(5) 0.2406(6) 0.212(8) Uani 1 1 d . . . . .
C7S C 0.0640(7) -0.2281(5) 0.2358(4) 0.085(3) Uani 1 1 d . . . . .
C8S C 0.0058(6) -0.2981(4) 0.2316(3) 0.074(2) Uani 1 1 d . . . . .
H8SA H -0.0379 -0.3005 0.1966 0.112 Uiso 1 1 calc GR . . . .
H8SB H -0.0289 -0.3008 0.2665 0.112 Uiso 1 1 calc GR . . . .
H8SC H 0.0436 -0.3420 0.2288 0.112 Uiso 1 1 calc GR . . . .


_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 2.079(3) . ?
Co1 O2 2.087(3) . ?
Co1 O3 2.081(3) . ?
Co1 O4 2.090(3) . ?
Co1 N1 2.109(4) . ?
Co1 N2 2.126(4) . ?
Co2 O1 1.949(3) . ?
Co2 O5 1.961(3) . ?
Co2 O26 1.959(3) . ?
Co2 O28 1.958(3) . ?
Co3 O2 1.987(3) . ?
Co3 O5 2.353(3) . ?
Co3 O6 2.063(3) . ?
Co3 O7 2.258(3) . ?
Co3 O9 2.046(3) . ?
Co3 O11 2.016(3) . ?
Co4 O2 2.110(3) . ?
Co4 O3 2.080(3) . ?
Co4 O10 2.053(3) . ?
Co4 O12 2.096(3) . ?
Co4 O13 2.145(3) . ?
Co4 O15 2.069(3) . ?
Co5 O3 1.964(3) . ?
Co5 O14 1.975(3) . ?
Co5 O16 1.958(3) . ?
Co5 O17 1.964(3) . ?
Co6 O4 2.012(3) . ?
Co6 O17 2.364(3) . ?
Co6 O18 2.084(3) . ?
Co6 O19 2.222(3) . ?
Co6 O21 2.066(3) . ?
Co6 O23 2.011(3) . ?
Co7 O1 2.086(3) . ?
Co7 O4 2.094(3) . ?
Co7 O22 2.038(3) . ?
Co7 O24 2.114(3) . ?
Co7 O25 2.159(3) . ?
Co7 O27 2.072(3) . ?
O5 C5 1.286(5) . ?
O6 C5 1.248(5) . ?
O7 C20 1.225(6) . ?
O8 C20 1.324(6) . ?
O9 C21 1.277(5) . ?
O10 C21 1.233(5) . ?
O11 C36 1.249(6) . ?
O12 C36 1.257(5) . ?
O13 C37 1.237(5) . ?
O14 C37 1.275(5) . ?
O15 C52 1.246(5) . ?
O16 C52 1.279(5) . ?
O17 C53 1.290(5) . ?
O18 C53 1.242(5) . ?
O19 C68 1.220(5) . ?
O20 C68 1.315(5) . ?
O21 C69 1.273(5) . ?
O22 C69 1.244(5) . ?
O23 C84 1.252(5) . ?
O24 C84 1.256(5) . ?
O25 C85 1.244(5) . ?
O26 C85 1.276(5) . ?
O27 C100 1.250(5) . ?
O28 C100 1.272(6) . ?
N1 C1 1.132(7) . ?
N2 C3 1.136(6) . ?
C1 C2 1.495(9) . ?
C3 C4 1.457(6) . ?
C5 C6 1.505(7) . ?
C6 C7 1.524(7) . ?
C6 C8 1.563(9) . ?
C6 C9 1.539(8) . ?
C9 C10 1.534(9) . ?
C10 C11 1.398(8) . ?
C10 C15 1.382(8) . ?
C11 C12 1.351(10) . ?
C12 C13 1.388(10) . ?
C13 C14 1.397(8) . ?
C14 C15 1.396(9) . ?
C14 C16 1.539(9) . ?
C16 C17 1.557(9) . ?
C17 C18 1.527(8) . ?
C17 C19 1.513(9) . ?
C17 C20 1.520(8) . ?
C21 C22 1.540(6) . ?
C22 C23 1.528(6) . ?
C22 C24 1.539(6) . ?
C22 C25 1.536(6) . ?
C25 C26 1.509(6) . ?
C26 C27 1.394(6) . ?
C26 C31 1.396(6) . ?
C27 C28 1.385(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.390(6) . ?
C30 C31 1.390(6) . ?
C30 C32 1.514(6) . ?
C32 C33 1.546(6) . ?
C33 C34 1.533(7) . ?
C33 C35 1.543(7) . ?
C33 C36 1.539(6) . ?
C37 C38 1.532(6) . ?
C38 C39 1.532(7) . ?
C38 C40 1.532(6) . ?
C38 C41 1.555(6) . ?
C41 C42 1.505(7) . ?
C42 C43 1.395(7) . ?
C42 C47 1.393(7) . ?
C43 C44 1.376(7) . ?
C44 C45 1.389(7) . ?
C45 C46 1.405(7) . ?
C46 C47 1.396(7) . ?
C46 C48 1.506(7) . ?
C48 C49 1.547(7) . ?
C49 C50 1.533(7) . ?
C49 C51 1.530(7) . ?
C49 C52 1.542(6) . ?
C53 C54 1.517(6) . ?
C54 C55 1.528(6) . ?
C54 C56 1.540(6) . ?
C54 C57 1.560(6) . ?
C57 C58 1.506(6) . ?
C58 C59 1.394(6) . ?
C58 C63 1.404(6) . ?
C59 C60 1.383(7) . ?
C60 C61 1.384(7) . ?
C61 C62 1.394(6) . ?
C62 C63 1.394(6) . ?
C62 C64 1.510(6) . ?
C64 C65 1.567(6) . ?
C65 C66 1.515(7) . ?
C65 C67 1.542(6) . ?
C65 C68 1.519(6) . ?
C69 C70 1.538(6) . ?
C70 C71 1.545(6) . ?
C70 C72 1.533(6) . ?
C70 C73 1.537(6) . ?
C73 C74 1.519(6) . ?
C74 C75 1.392(7) . ?
C74 C79 1.398(6) . ?
C75 C76 1.373(7) . ?
C76 C77 1.395(7) . ?
C77 C78 1.389(7) . ?
C78 C79 1.394(6) . ?
C78 C80 1.521(6) . ?
C80 C81 1.555(6) . ?
C81 C82 1.520(6) . ?
C81 C83 1.542(6) . ?
C81 C84 1.534(6) . ?
C85 C86 1.537(6) . ?
C86 C87 1.534(6) . ?
C86 C88 1.527(7) . ?
C86 C89 1.551(6) . ?
C89 C90 1.519(6) . ?
C90 C91 1.386(6) . ?
C90 C95 1.405(6) . ?
C91 C92 1.392(7) . ?
C92 C93 1.376(7) . ?
C93 C94 1.398(6) . ?
C94 C95 1.386(6) . ?
C94 C96 1.501(6) . ?
C96 C97 1.558(6) . ?
C97 C98 1.535(7) . ?
C97 C99 1.534(6) . ?
C97 C100 1.543(6) . ?
N1S C1S 1.144(11) . ?
C1S C2S 1.424(12) . ?
N2S C3S 1.132(8) . ?
C3S C4S 1.444(9) . ?
N3S C5S 1.145(11) . ?
C5S C6S 1.437(13) . ?
N4S C7S 1.140(12) . ?
C7S C8S 1.401(12) . ?

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 O2 89.33(11) . . ?
O1 Co1 O3 91.78(11) . . ?
O1 Co1 O4 82.71(11) . . ?
O1 Co1 N1 91.40(13) . . ?
O1 Co1 N2 172.68(12) . . ?
O2 Co1 O4 168.12(12) . . ?
O2 Co1 N1 90.96(14) . . ?
O2 Co1 N2 97.75(12) . . ?
O3 Co1 O2 82.49(11) . . ?
O3 Co1 O4 88.94(11) . . ?
O3 Co1 N1 172.68(13) . . ?
O3 Co1 N2 91.04(12) . . ?
O4 Co1 N1 98.00(13) . . ?
O4 Co1 N2 90.59(12) . . ?
N1 Co1 N2 86.60(14) . . ?
O1 Co2 O5 100.58(13) . . ?
O1 Co2 O26 116.30(13) . . ?
O1 Co2 O28 108.06(13) . . ?
O26 Co2 O5 104.29(14) . . ?
O28 Co2 O5 126.42(13) . . ?
O28 Co2 O26 102.09(14) . . ?
O2 Co3 O5 98.59(11) . . ?
O2 Co3 O6 152.16(12) . . ?
O2 Co3 O7 83.21(12) . . ?
O2 Co3 O9 105.33(12) . . ?
O2 Co3 O11 102.84(13) . . ?
O6 Co3 O5 58.41(11) . . ?
O6 Co3 O7 84.09(14) . . ?
O7 Co3 O5 96.27(12) . . ?
O9 Co3 O5 156.05(11) . . ?
O9 Co3 O6 98.20(12) . . ?
O9 Co3 O7 85.37(13) . . ?
O11 Co3 O5 83.10(12) . . ?
O11 Co3 O6 90.48(14) . . ?
O11 Co3 O7 173.95(13) . . ?
O11 Co3 O9 92.77(14) . . ?
O2 Co4 O13 80.38(11) . . ?
O3 Co4 O2 81.94(11) . . ?
O3 Co4 O12 89.63(11) . . ?
O3 Co4 O13 92.56(11) . . ?
O10 Co4 O2 97.93(11) . . ?
O10 Co4 O3 177.25(11) . . ?
O10 Co4 O12 93.11(12) . . ?
O10 Co4 O13 84.71(11) . . ?
O10 Co4 O15 87.92(12) . . ?
O12 Co4 O2 95.73(11) . . ?
O12 Co4 O13 175.21(12) . . ?
O15 Co4 O2 170.35(12) . . ?
O15 Co4 O3 91.84(12) . . ?
O15 Co4 O12 91.58(12) . . ?
O15 Co4 O13 92.60(12) . . ?
O3 Co5 O14 117.29(12) . . ?
O16 Co5 O3 107.71(12) . . ?
O16 Co5 O14 101.47(13) . . ?
O16 Co5 O17 122.75(13) . . ?
O17 Co5 O3 98.71(12) . . ?
O17 Co5 O14 109.96(12) . . ?
O4 Co6 O17 98.51(11) . . ?
O4 Co6 O18 151.29(12) . . ?
O4 Co6 O19 80.91(11) . . ?
O4 Co6 O21 104.94(11) . . ?
O18 Co6 O17 58.01(10) . . ?
O18 Co6 O19 84.35(11) . . ?
O19 Co6 O17 93.94(10) . . ?
O21 Co6 O17 156.12(11) . . ?
O21 Co6 O18 98.25(11) . . ?
O21 Co6 O19 85.44(11) . . ?
O23 Co6 O4 103.51(12) . . ?
O23 Co6 O17 84.68(11) . . ?
O23 Co6 O18 91.31(12) . . ?
O23 Co6 O19 175.51(12) . . ?
O23 Co6 O21 94.08(12) . . ?
O1 Co7 O4 82.45(11) . . ?
O1 Co7 O24 87.01(11) . . ?
O1 Co7 O25 94.31(11) . . ?
O4 Co7 O24 94.90(11) . . ?
O4 Co7 O25 83.28(11) . . ?
O22 Co7 O1 178.20(12) . . ?
O22 Co7 O4 96.64(11) . . ?
O22 Co7 O24 94.63(12) . . ?
O22 Co7 O25 84.02(12) . . ?
O22 Co7 O27 88.00(12) . . ?
O24 Co7 O25 177.58(12) . . ?
O27 Co7 O1 92.76(11) . . ?
O27 Co7 O4 173.16(12) . . ?
O27 Co7 O24 89.70(12) . . ?
O27 Co7 O25 92.26(12) . . ?
Co1 O1 Co7 97.70(11) . . ?
Co2 O1 Co1 123.00(15) . . ?
Co2 O1 Co7 101.02(12) . . ?
Co1 O2 Co4 97.07(12) . . ?
Co3 O2 Co1 132.93(14) . . ?
Co3 O2 Co4 105.24(13) . . ?
Co4 O3 Co1 98.18(12) . . ?
Co5 O3 Co1 122.54(14) . . ?
Co5 O3 Co4 101.46(12) . . ?
Co1 O4 Co7 97.14(11) . . ?
Co6 O4 Co1 132.36(14) . . ?
Co6 O4 Co7 105.65(13) . . ?
Co2 O5 Co3 121.48(15) . . ?
C5 O5 Co2 140.1(3) . . ?
C5 O5 Co3 84.6(2) . . ?
C5 O6 Co3 99.0(3) . . ?
C20 O7 Co3 127.0(3) . . ?
C21 O9 Co3 124.3(3) . . ?
C21 O10 Co4 139.3(3) . . ?
C36 O11 Co3 132.7(3) . . ?
C36 O12 Co4 128.4(3) . . ?
C37 O13 Co4 144.1(3) . . ?
C37 O14 Co5 116.4(3) . . ?
C52 O15 Co4 138.8(3) . . ?
C52 O16 Co5 120.2(3) . . ?
Co5 O17 Co6 122.44(13) . . ?
C53 O17 Co5 140.8(3) . . ?
C53 O17 Co6 84.8(2) . . ?
C53 O18 Co6 99.0(2) . . ?
C68 O19 Co6 129.2(3) . . ?
C69 O21 Co6 124.3(3) . . ?
C69 O22 Co7 140.4(3) . . ?
C84 O23 Co6 130.9(3) . . ?
C84 O24 Co7 130.7(3) . . ?
C85 O25 Co7 139.9(3) . . ?
C85 O26 Co2 119.1(3) . . ?
C100 O27 Co7 138.7(3) . . ?
C100 O28 Co2 120.0(3) . . ?
C1 N1 Co1 157.9(4) . . ?
C3 N2 Co1 158.6(4) . . ?
N1 C1 C2 178.8(6) . . ?
N2 C3 C4 177.2(5) . . ?
O5 C5 C6 121.4(4) . . ?
O6 C5 O5 117.7(4) . . ?
O6 C5 C6 120.8(4) . . ?
C5 C6 C7 113.4(4) . . ?
C5 C6 C8 105.8(5) . . ?
C5 C6 C9 108.8(4) . . ?
C7 C6 C8 108.2(5) . . ?
C7 C6 C9 112.6(5) . . ?
C9 C6 C8 107.7(4) . . ?
C10 C9 C6 114.2(4) . . ?
C11 C10 C9 121.9(5) . . ?
C15 C10 C9 120.0(5) . . ?
C15 C10 C11 118.1(6) . . ?
C12 C11 C10 120.4(6) . . ?
C11 C12 C13 122.5(6) . . ?
C12 C13 C14 118.2(6) . . ?
C13 C14 C16 120.4(6) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 C16 120.5(5) . . ?
C10 C15 C14 121.8(5) . . ?
C14 C16 C17 115.5(5) . . ?
C18 C17 C16 109.6(5) . . ?
C19 C17 C16 111.3(5) . . ?
C19 C17 C18 109.3(6) . . ?
C19 C17 C20 108.7(5) . . ?
C20 C17 C16 108.1(5) . . ?
C20 C17 C18 109.7(5) . . ?
O7 C20 O8 123.3(5) . . ?
O7 C20 C17 123.9(5) . . ?
O8 C20 C17 112.9(4) . . ?
O9 C21 C22 117.6(4) . . ?
O10 C21 O9 124.4(4) . . ?
O10 C21 C22 117.9(4) . . ?
C23 C22 C21 111.6(3) . . ?
C23 C22 C24 109.3(4) . . ?
C23 C22 C25 110.3(4) . . ?
C24 C22 C21 106.0(3) . . ?
C25 C22 C21 109.7(4) . . ?
C25 C22 C24 109.9(4) . . ?
C26 C25 C22 116.0(3) . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 C31 118.3(4) . . ?
C31 C26 C25 120.5(4) . . ?
C28 C27 C26 120.6(4) . . ?
C27 C28 C29 120.4(4) . . ?
C30 C29 C28 120.0(5) . . ?
C29 C30 C32 121.4(4) . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 C32 119.4(4) . . ?
C30 C31 C26 121.6(4) . . ?
C30 C32 C33 113.6(4) . . ?
C34 C33 C32 110.7(4) . . ?
C34 C33 C35 110.4(4) . . ?
C34 C33 C36 110.4(4) . . ?
C35 C33 C32 108.7(4) . . ?
C36 C33 C32 110.4(3) . . ?
C36 C33 C35 106.2(3) . . ?
O11 C36 O12 125.1(4) . . ?
O11 C36 C33 116.8(4) . . ?
O12 C36 C33 118.0(4) . . ?
O13 C37 O14 124.4(4) . . ?
O13 C37 C38 117.0(4) . . ?
O14 C37 C38 118.6(4) . . ?
C37 C38 C39 107.2(4) . . ?
C37 C38 C41 108.5(4) . . ?
C39 C38 C41 108.7(4) . . ?
C40 C38 C37 112.0(4) . . ?
C40 C38 C39 109.4(4) . . ?
C40 C38 C41 110.9(4) . . ?
C42 C41 C38 115.7(4) . . ?
C43 C42 C41 121.5(4) . . ?
C47 C42 C41 120.4(4) . . ?
C47 C42 C43 118.1(4) . . ?
C44 C43 C42 120.7(5) . . ?
C43 C44 C45 120.5(5) . . ?
C44 C45 C46 120.5(5) . . ?
C45 C46 C48 122.1(4) . . ?
C47 C46 C45 117.5(4) . . ?
C47 C46 C48 120.3(4) . . ?
C42 C47 C46 122.5(4) . . ?
C46 C48 C49 115.5(4) . . ?
C50 C49 C48 108.5(4) . . ?
C50 C49 C52 107.5(4) . . ?
C51 C49 C48 111.4(4) . . ?
C51 C49 C50 109.6(4) . . ?
C51 C49 C52 110.9(4) . . ?
C52 C49 C48 108.8(4) . . ?
O15 C52 O16 125.4(4) . . ?
O15 C52 C49 117.2(4) . . ?
O16 C52 C49 117.5(4) . . ?
O17 C53 C54 121.0(4) . . ?
O18 C53 O17 118.1(4) . . ?
O18 C53 C54 121.0(4) . . ?
C53 C54 C55 112.5(4) . . ?
C53 C54 C56 106.4(3) . . ?
C53 C54 C57 108.8(3) . . ?
C55 C54 C56 109.2(4) . . ?
C55 C54 C57 110.8(4) . . ?
C56 C54 C57 109.0(4) . . ?
C58 C57 C54 115.6(4) . . ?
C59 C58 C57 121.7(4) . . ?
C59 C58 C63 117.8(4) . . ?
C63 C58 C57 120.4(4) . . ?
C60 C59 C58 120.6(4) . . ?
C59 C60 C61 120.9(4) . . ?
C60 C61 C62 120.1(4) . . ?
C61 C62 C63 118.5(4) . . ?
C61 C62 C64 121.0(4) . . ?
C63 C62 C64 120.5(4) . . ?
C62 C63 C58 122.0(4) . . ?
C62 C64 C65 114.7(4) . . ?
C66 C65 C64 111.5(4) . . ?
C66 C65 C67 110.2(4) . . ?
C66 C65 C68 110.0(4) . . ?
C67 C65 C64 108.5(4) . . ?
C68 C65 C64 107.7(4) . . ?
C68 C65 C67 108.8(4) . . ?
O19 C68 O20 123.2(4) . . ?
O19 C68 C65 122.4(4) . . ?
O20 C68 C65 114.4(4) . . ?
O21 C69 C70 119.3(4) . . ?
O22 C69 O21 124.6(4) . . ?
O22 C69 C70 116.1(4) . . ?
C69 C70 C71 106.6(4) . . ?
C72 C70 C69 111.5(3) . . ?
C72 C70 C71 109.8(3) . . ?
C72 C70 C73 111.3(4) . . ?
C73 C70 C69 109.4(3) . . ?
C73 C70 C71 108.2(3) . . ?
C74 C73 C70 115.2(3) . . ?
C75 C74 C73 121.3(4) . . ?
C75 C74 C79 118.4(4) . . ?
C79 C74 C73 120.3(4) . . ?
C76 C75 C74 120.3(4) . . ?
C75 C76 C77 121.2(5) . . ?
C78 C77 C76 119.6(4) . . ?
C77 C78 C79 118.7(4) . . ?
C77 C78 C80 121.7(4) . . ?
C79 C78 C80 119.6(4) . . ?
C78 C79 C74 121.7(4) . . ?
C78 C80 C81 113.6(3) . . ?
C82 C81 C80 111.0(4) . . ?
C82 C81 C83 108.5(4) . . ?
C82 C81 C84 111.6(3) . . ?
C83 C81 C80 108.9(3) . . ?
C84 C81 C80 110.0(3) . . ?
C84 C81 C83 106.6(3) . . ?
O23 C84 O24 124.9(4) . . ?
O23 C84 C81 117.4(4) . . ?
O24 C84 C81 117.6(4) . . ?
O25 C85 O26 124.6(4) . . ?
O25 C85 C86 119.0(4) . . ?
O26 C85 C86 116.4(4) . . ?
C85 C86 C89 109.0(4) . . ?
C87 C86 C85 106.9(4) . . ?
C87 C86 C89 108.2(4) . . ?
C88 C86 C85 111.4(4) . . ?
C88 C86 C87 110.2(4) . . ?
C88 C86 C89 110.9(4) . . ?
C90 C89 C86 113.7(4) . . ?
C91 C90 C89 122.3(4) . . ?
C91 C90 C95 118.5(4) . . ?
C95 C90 C89 119.2(4) . . ?
C90 C91 C92 120.7(5) . . ?
C93 C92 C91 119.9(4) . . ?
C92 C93 C94 120.8(4) . . ?
C93 C94 C96 121.5(4) . . ?
C95 C94 C93 118.7(4) . . ?
C95 C94 C96 119.8(4) . . ?
C94 C95 C90 121.2(4) . . ?
C94 C96 C97 115.4(4) . . ?
C98 C97 C96 107.9(4) . . ?
C98 C97 C100 107.3(3) . . ?
C99 C97 C96 110.8(4) . . ?
C99 C97 C98 111.1(4) . . ?
C99 C97 C100 110.0(4) . . ?
C100 C97 C96 109.6(3) . . ?
O27 C100 O28 125.3(4) . . ?
O27 C100 C97 117.0(4) . . ?
O28 C100 C97 117.7(4) . . ?
N1S C1S C2S 179.4(9) . . ?
N2S C3S C4S 179.3(8) . . ?
N3S C5S C6S 176.2(12) . . ?
N4S C7S C8S 178.4(13) . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen mount'
_olex2_submission_original_sample_id Co7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8331(5)
2 0.1669(5)

