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

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

data_mdl777
_database_code_depnum_ccdc_archive 'CCDC 1853760'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi '
;Aix-Marseille Universite
France
;
_audit_update_record             
;
2018-07-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H41 Co O10'
_chemical_formula_sum            'C34 H41 Co O10'
_chemical_formula_weight         668.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c34 h41 Co1 o10'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7927(4)
_cell_length_b                   14.8334(3)
_cell_length_c                   13.6445(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.503(2)
_cell_angle_gamma                90
_cell_volume                     3181.62(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21636
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.6080
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.589
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  49.00   1.00   10.00    --    8.41 -99.00 -60.00   69
  2  ω    -66.00  33.00   1.00   10.00    --    8.41 -38.00-120.00   99
  3  ω    -24.00  85.00   1.00   10.00    --    8.41  77.00   0.00  109
  4  ω    -16.00  83.00   1.00   10.00    --    8.41  38.00-180.00   99
  5  ω    -16.00  83.00   1.00   10.00    --    8.41  38.00   0.00   99
  6  ω    -66.00  33.00   1.00   10.00    --    8.41 -38.00 -90.00   99
  7  ω    -16.00  83.00   1.00   10.00    --    8.41  38.00-120.00   99
  8  ω    -15.00  19.00   1.00   10.00    --    8.41-105.00 153.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404202000
_diffrn_orient_matrix_UB_12      -0.0052496000
_diffrn_orient_matrix_UB_13      -0.0178771000
_diffrn_orient_matrix_UB_21      0.0101929000
_diffrn_orient_matrix_UB_22      0.0452808000
_diffrn_orient_matrix_UB_23      0.0129920000
_diffrn_orient_matrix_UB_31      0.0172519000
_diffrn_orient_matrix_UB_32      -0.0144365000
_diffrn_orient_matrix_UB_33      0.0473313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5860
_reflns_number_total             7338
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.036
_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)+(0.0679P)²+2.0272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_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
2. Restrained distances
 O10-C35
 1.45 with sigma of 0.01
 O10-C33
 1.45 with sigma of 0.01
 C33-C34
 1.54 with sigma of 0.01
 C35-C36
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
C35 \\sim C36: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C35) = Uanis(C33)
4. Others
 Fixed Sof: C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C24(H24A,H24B),
 C27(H27A,H27B), C30(H30A,H30B), C33(H33A,H33B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.67121(2) 0.90171(2) 0.62090(2) 0.03497(11) Uani 1 1 d . . . . .
O1 O 0.62501(13) 0.71761(14) 0.47508(13) 0.0629(5) Uani 1 1 d . . . . .
O2 O 0.50241(12) 0.67861(12) 0.78025(17) 0.0652(6) Uani 1 1 d . . . . .
O3 O 0.75359(13) 0.44858(13) 0.51824(15) 0.0630(5) Uani 1 1 d . . . . .
O4 O 0.62269(11) 0.42536(11) 0.56161(13) 0.0500(4) Uani 1 1 d . . . . .
O5 O 0.81366(13) 0.54838(17) 0.78364(16) 0.0730(6) Uani 1 1 d . . . . .
O6 O 0.75057(15) 0.41655(14) 0.74759(16) 0.0716(6) Uani 1 1 d . . . . .
O7 O 0.96243(15) 0.9273(2) 0.70581(16) 0.0854(8) Uani 1 1 d . . . . .
O8 O 0.96051(12) 0.94371(14) 0.86739(14) 0.0618(5) Uani 1 1 d . . . . .
O9 O 0.84939(17) 0.75493(17) 0.93822(18) 0.0895(8) Uani 1 1 d . . . . .
O10 O 0.96213(14) 0.73597(18) 0.85654(19) 0.0852(7) Uani 1 1 d D . . . .
C1 C 0.69047(14) 0.70557(13) 0.64411(15) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.63907(14) 0.66338(13) 0.72379(16) 0.0352(4) Uani 1 1 d . . . . .
H2 H 0.675832 0.660335 0.785777 0.042 Uiso 1 1 calc R . . . .
C3 C 0.55909(14) 0.71516(14) 0.74174(17) 0.0387(5) Uani 1 1 d . . . . .
C4 C 0.55301(13) 0.81197(14) 0.70359(16) 0.0355(4) Uani 1 1 d . . . . .
C5 C 0.62270(13) 0.87366(13) 0.75323(14) 0.0307(4) Uani 1 1 d . . . . .
C6 C 0.70885(13) 0.84886(13) 0.75314(14) 0.0294(4) Uani 1 1 d . . . . .
C7 C 0.73960(13) 0.78833(13) 0.68342(14) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.78153(14) 0.89245(16) 0.81651(17) 0.0394(5) Uani 1 1 d . . . . .
H8A H 0.773839 0.885848 0.885826 0.047 Uiso 1 1 calc R . . . .
H8B H 0.785495 0.956109 0.801333 0.047 Uiso 1 1 calc R . . . .
C9 C 0.86194(14) 0.84164(15) 0.79075(16) 0.0390(5) Uani 1 1 d . . . . .
C10 C 0.83616(14) 0.79011(17) 0.69375(18) 0.0438(5) Uani 1 1 d . . . . .
H10A H 0.857231 0.820935 0.638278 0.053 Uiso 1 1 calc R . . . .
H10B H 0.858913 0.729334 0.697105 0.053 Uiso 1 1 calc R . . . .
C11 C 0.62119(15) 0.56752(14) 0.68692(18) 0.0399(5) Uani 1 1 d . . . . .
H11A H 0.574663 0.566392 0.635074 0.048 Uiso 1 1 calc R . . . .
H11B H 0.607431 0.528328 0.740049 0.048 Uiso 1 1 calc R . . . .
C12 C 0.70584(14) 0.53896(13) 0.64731(16) 0.0356(5) Uani 1 1 d . . . . .
C13 C 0.74119(17) 0.62674(14) 0.60547(19) 0.0459(6) Uani 1 1 d . . . . .
H13A H 0.801200 0.633146 0.627119 0.055 Uiso 1 1 calc R . . . .
H13B H 0.734414 0.625578 0.534067 0.055 Uiso 1 1 calc R . . . .
C14 C 0.57546(14) 0.81390(15) 0.59602(16) 0.0393(5) Uani 1 1 d . . . . .
H14 H 0.529187 0.834442 0.548249 0.047 Uiso 1 1 calc R . . . .
C15 C 0.62687(15) 0.74265(15) 0.56081(16) 0.0395(5) Uani 1 1 d . . . . .
C16 C 0.7324(2) 0.9422(2) 0.5011(2) 0.0686(9) Uani 1 1 d . . . . .
H16 H 0.764021 0.905003 0.463680 0.082 Uiso 1 1 calc R . . . .
C17 C 0.7642(2) 0.9917(2) 0.5849(3) 0.0772(10) Uani 1 1 d . . . . .
H17 H 0.820143 0.992937 0.613157 0.093 Uiso 1 1 calc R . . . .
C18 C 0.6941(3) 1.03911(18) 0.6178(2) 0.0752(10) Uani 1 1 d . . . . .
H18 H 0.695982 1.077766 0.671635 0.090 Uiso 1 1 calc R . . . .
C19 C 0.6222(2) 1.0175(2) 0.5552(2) 0.0691(8) Uani 1 1 d . . . . .
H19 H 0.567464 1.038987 0.560000 0.083 Uiso 1 1 calc R . . . .
C20 C 0.6467(2) 0.9583(2) 0.4844(2) 0.0678(8) Uani 1 1 d . . . . .
H20 H 0.610660 0.933542 0.433522 0.081 Uiso 1 1 calc R . . . .
C21 C 0.59843(15) 0.94649(15) 0.82277(16) 0.0400(5) Uani 1 1 d . . . . .
H21A H 0.647992 0.980904 0.845320 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.575128 0.919325 0.878123 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.556771 0.985504 0.789038 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.46358(15) 0.84876(18) 0.7090(2) 0.0504(6) Uani 1 1 d . . . . .
H22A H 0.422929 0.807678 0.676863 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.458543 0.906325 0.676807 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.452883 0.855464 0.776681 0.076 Uiso 1 1 calc GR . . . .
C23 C 0.69789(15) 0.46599(13) 0.56831(16) 0.0392(5) Uani 1 1 d . . . . .
C24 C 0.6120(2) 0.34841(18) 0.4949(2) 0.0635(8) Uani 1 1 d . . . . .
H24A H 0.639534 0.360962 0.435816 0.076 Uiso 1 1 calc R . . . .
H24B H 0.551946 0.338738 0.475879 0.076 Uiso 1 1 calc R . . . .
C25 C 0.6495(3) 0.26580(18) 0.5430(2) 0.0755(9) Uani 1 1 d . . . . .
H25A H 0.640695 0.215668 0.498695 0.113 Uiso 1 1 calc GR . . . .
H25B H 0.622615 0.253754 0.601819 0.113 Uiso 1 1 calc GR . . . .
H25C H 0.709381 0.274606 0.559546 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.76390(16) 0.50347(18) 0.73325(18) 0.0464(5) Uani 1 1 d . . . . .
C27 C 0.8002(3) 0.3735(3) 0.8293(3) 0.0980(13) Uani 1 1 d . . . . .
H27A H 0.858919 0.393299 0.832598 0.118 Uiso 1 1 calc R . . . .
H27B H 0.777601 0.388698 0.890809 0.118 Uiso 1 1 calc R . . . .
C28 C 0.7949(4) 0.2772(4) 0.8124(4) 0.156(3) Uani 1 1 d . . . . .
H28A H 0.831832 0.260675 0.763445 0.233 Uiso 1 1 calc GR . . . .
H28B H 0.737406 0.261214 0.789915 0.233 Uiso 1 1 calc GR . . . .
H28C H 0.811952 0.245965 0.872685 0.233 Uiso 1 1 calc GR . . . .
C29 C 0.93458(16) 0.90754(17) 0.78073(19) 0.0465(6) Uani 1 1 d . . . . .
C30 C 1.0234(2) 1.0167(2) 0.8699(3) 0.0747(9) Uani 1 1 d . . . . .
H30A H 1.064992 1.008809 0.926293 0.090 Uiso 1 1 calc R . . . .
H30B H 1.052960 1.014546 0.810852 0.090 Uiso 1 1 calc R . . . .
C31 C 0.9821(3) 1.1031(3) 0.8762(4) 0.0971(13) Uani 1 1 d . . . . .
H31A H 0.945422 1.113569 0.817084 0.146 Uiso 1 1 calc GR . . . .
H31B H 1.024363 1.149701 0.884038 0.146 Uiso 1 1 calc GR . . . .
H31C H 0.949118 1.103342 0.931770 0.146 Uiso 1 1 calc GR . . . .
C32 C 0.88890(17) 0.77389(18) 0.8720(2) 0.0524(6) Uani 1 1 d . . . . .
C33 C 1.0107(8) 0.6889(6) 0.9416(8) 0.122(2) Uani 0.5 1 d D U P A 2
H33A H 1.071055 0.700411 0.940830 0.146 Uiso 0.5 1 calc R . P A 2
H33B H 0.992970 0.711584 1.003112 0.146 Uiso 0.5 1 calc R . P A 2
C34 C 0.9948(7) 0.5939(6) 0.9343(8) 0.129(2) Uani 0.5 1 d D U P A 2
H34A H 0.935003 0.582775 0.935709 0.193 Uiso 0.5 1 calc GR . P A 2
H34B H 1.025744 0.563581 0.988630 0.193 Uiso 0.5 1 calc GR . P A 2
H34C H 1.012873 0.571632 0.873605 0.193 Uiso 0.5 1 calc GR . P A 2
C35 C 0.9808(6) 0.6547(7) 0.9150(9) 0.122(2) Uani 0.5 1 d D U P A 1
H35A H 0.964818 0.600569 0.877809 0.146 Uiso 0.5 1 calc R . P A 1
H35B H 0.952515 0.655309 0.975075 0.146 Uiso 0.5 1 calc R . P A 1
C36 C 1.0758(6) 0.6627(6) 0.9360(8) 0.121(2) Uani 0.5 1 d D U P A 1
H36A H 1.100838 0.672424 0.875519 0.182 Uiso 0.5 1 calc GR . P A 1
H36B H 1.098086 0.608177 0.966386 0.182 Uiso 0.5 1 calc GR . P A 1
H36C H 1.089065 0.712613 0.979606 0.182 Uiso 0.5 1 calc GR . P A 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 C5 2.0701(19) . ?
Co1 C6 2.0045(19) . ?
Co1 C7 2.132(2) . ?
Co1 C14 2.000(2) . ?
Co1 C16 2.065(3) . ?
Co1 C17 2.077(3) . ?
Co1 C18 2.071(3) . ?
Co1 C19 2.054(3) . ?
Co1 C20 2.046(3) . ?
O1 C15 1.225(3) . ?
O2 C3 1.209(3) . ?
O3 C23 1.193(3) . ?
O4 C23 1.327(3) . ?
O4 C24 1.459(3) . ?
O5 C26 1.196(3) . ?
O6 C26 1.324(3) . ?
O6 C27 1.448(4) . ?
O7 C29 1.188(3) . ?
O8 C29 1.327(3) . ?
O8 C30 1.467(3) . ?
O9 C32 1.181(3) . ?
O10 C32 1.321(3) . ?
O10 C33 1.501(7) . ?
O10 C35 1.460(7) . ?
C1 C2 1.550(3) . ?
C1 C7 1.522(3) . ?
C1 C13 1.539(3) . ?
C1 C15 1.544(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.518(3) . ?
C2 C11 1.526(3) . ?
C3 C4 1.527(3) . ?
C4 C5 1.538(3) . ?
C4 C14 1.543(3) . ?
C4 C22 1.522(3) . ?
C5 C6 1.410(3) . ?
C5 C21 1.511(3) . ?
C6 C7 1.427(3) . ?
C6 C8 1.514(3) . ?
C7 C10 1.518(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.546(3) . ?
C9 C10 1.549(3) . ?
C9 C29 1.523(3) . ?
C9 C32 1.526(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.548(3) . ?
C12 C13 1.547(3) . ?
C12 C23 1.524(3) . ?
C12 C26 1.512(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.443(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(5) . ?
C16 C20 1.371(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.486(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.447(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.443(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C5 Co1 C7 73.03(7) . . ?
C5 Co1 C17 131.63(13) . . ?
C5 Co1 C18 107.20(11) . . ?
C6 Co1 C5 40.44(8) . . ?
C6 Co1 C7 40.20(7) . . ?
C6 Co1 C16 134.84(12) . . ?
C6 Co1 C17 107.98(11) . . ?
C6 Co1 C18 111.46(11) . . ?
C6 Co1 C19 141.87(11) . . ?
C6 Co1 C20 173.66(12) . . ?
C14 Co1 C5 71.34(8) . . ?
C14 Co1 C6 92.99(8) . . ?
C14 Co1 C7 84.25(8) . . ?
C14 Co1 C16 117.28(12) . . ?
C14 Co1 C17 156.67(12) . . ?
C14 Co1 C18 140.19(14) . . ?
C14 Co1 C19 102.93(12) . . ?
C14 Co1 C20 92.23(12) . . ?
C16 Co1 C5 171.38(12) . . ?
C16 Co1 C7 106.77(11) . . ?
C16 Co1 C17 39.79(14) . . ?
C16 Co1 C18 66.54(13) . . ?
C17 Co1 C7 105.00(12) . . ?
C18 Co1 C7 134.56(13) . . ?
C18 Co1 C17 40.03(15) . . ?
C19 Co1 C5 113.16(11) . . ?
C19 Co1 C7 171.61(11) . . ?
C19 Co1 C16 66.21(13) . . ?
C19 Co1 C17 66.72(14) . . ?
C19 Co1 C18 39.40(14) . . ?
C20 Co1 C5 145.39(12) . . ?
C20 Co1 C7 137.09(11) . . ?
C20 Co1 C16 38.96(13) . . ?
C20 Co1 C17 66.26(14) . . ?
C20 Co1 C18 66.15(13) . . ?
C20 Co1 C19 39.56(13) . . ?
C23 O4 C24 116.6(2) . . ?
C26 O6 C27 117.5(3) . . ?
C29 O8 C30 118.0(2) . . ?
C32 O10 C33 117.7(6) . . ?
C32 O10 C35 113.5(5) . . ?
C7 C1 C2 111.23(16) . . ?
C7 C1 C13 117.98(18) . . ?
C7 C1 C15 104.22(16) . . ?
C13 C1 C2 104.97(16) . . ?
C13 C1 C15 109.99(18) . . ?
C15 C1 C2 108.22(17) . . ?
C1 C2 H2 108.5 . . ?
C3 C2 C1 114.13(17) . . ?
C3 C2 H2 108.5 . . ?
C3 C2 C11 113.22(18) . . ?
C11 C2 C1 103.76(16) . . ?
C11 C2 H2 108.5 . . ?
O2 C3 C2 120.4(2) . . ?
O2 C3 C4 123.0(2) . . ?
C2 C3 C4 116.53(17) . . ?
C3 C4 C5 112.98(18) . . ?
C3 C4 C14 109.21(17) . . ?
C5 C4 C14 100.83(16) . . ?
C22 C4 C3 110.41(19) . . ?
C22 C4 C5 113.18(18) . . ?
C22 C4 C14 109.77(19) . . ?
C4 C5 Co1 92.56(12) . . ?
C6 C5 Co1 67.28(11) . . ?
C6 C5 C4 119.64(17) . . ?
C6 C5 C21 119.34(18) . . ?
C21 C5 Co1 122.77(14) . . ?
C21 C5 C4 119.21(18) . . ?
C5 C6 Co1 72.28(11) . . ?
C5 C6 C7 123.71(18) . . ?
C5 C6 C8 124.54(17) . . ?
C7 C6 Co1 74.72(11) . . ?
C7 C6 C8 111.21(17) . . ?
C8 C6 Co1 119.35(14) . . ?
C1 C7 Co1 105.88(13) . . ?
C6 C7 Co1 65.08(11) . . ?
C6 C7 C1 123.23(17) . . ?
C6 C7 C10 109.28(17) . . ?
C10 C7 Co1 119.29(14) . . ?
C10 C7 C1 121.35(17) . . ?
C6 C8 H8A 110.8 . . ?
C6 C8 H8B 110.8 . . ?
C6 C8 C9 104.84(17) . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C8 C9 C10 106.30(17) . . ?
C29 C9 C8 110.47(19) . . ?
C29 C9 C10 112.24(19) . . ?
C29 C9 C32 109.1(2) . . ?
C32 C9 C8 109.52(19) . . ?
C32 C9 C10 109.1(2) . . ?
C7 C10 C9 105.51(17) . . ?
C7 C10 H10A 110.6 . . ?
C7 C10 H10B 110.6 . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?
C2 C11 H11A 111.1 . . ?
C2 C11 H11B 111.1 . . ?
C2 C11 C12 103.38(17) . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C13 C12 C11 104.64(16) . . ?
C23 C12 C11 115.20(19) . . ?
C23 C12 C13 110.17(18) . . ?
C26 C12 C11 107.71(18) . . ?
C26 C12 C13 111.4(2) . . ?
C26 C12 C23 107.69(17) . . ?
C1 C13 C12 107.16(17) . . ?
C1 C13 H13A 110.3 . . ?
C1 C13 H13B 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
Co1 C14 H14 114.4 . . ?
C4 C14 Co1 95.14(13) . . ?
C4 C14 H14 114.4 . . ?
C15 C14 Co1 95.34(14) . . ?
C15 C14 C4 119.42(19) . . ?
C15 C14 H14 114.4 . . ?
O1 C15 C1 123.3(2) . . ?
O1 C15 C14 125.3(2) . . ?
C14 C15 C1 111.28(17) . . ?
Co1 C16 H16 125.4 . . ?
C17 C16 Co1 70.55(16) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 Co1 69.77(16) . . ?
C20 C16 H16 125.9 . . ?
C20 C16 C17 108.3(3) . . ?
Co1 C17 H17 125.5 . . ?
C16 C17 Co1 69.66(17) . . ?
C16 C17 H17 126.7 . . ?
C16 C17 C18 106.6(3) . . ?
C18 C17 Co1 69.76(17) . . ?
C18 C17 H17 126.7 . . ?
Co1 C18 H18 125.7 . . ?
C17 C18 Co1 70.21(16) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 Co1 69.64(16) . . ?
C19 C18 C17 107.9(3) . . ?
C19 C18 H18 126.1 . . ?
Co1 C19 H19 124.7 . . ?
C18 C19 Co1 70.95(16) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Co1 69.91(16) . . ?
C20 C19 C18 107.9(3) . . ?
C20 C19 H19 126.0 . . ?
Co1 C20 H20 124.4 . . ?
C16 C20 Co1 71.27(16) . . ?
C16 C20 C19 109.3(3) . . ?
C16 C20 H20 125.4 . . ?
C19 C20 Co1 70.52(16) . . ?
C19 C20 H20 125.4 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 O4 124.5(2) . . ?
O3 C23 C12 122.9(2) . . ?
O4 C23 C12 112.56(19) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 C25 110.6(2) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 O6 124.2(3) . . ?
O5 C26 C12 124.6(2) . . ?
O6 C26 C12 111.1(2) . . ?
O6 C27 H27A 110.3 . . ?
O6 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 O6 107.1(4) . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 O8 124.0(2) . . ?
O7 C29 C9 125.4(2) . . ?
O8 C29 C9 110.5(2) . . ?
O8 C30 H30A 109.6 . . ?
O8 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 O8 110.4(3) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C32 O10 123.8(3) . . ?
O9 C32 C9 125.6(3) . . ?
O10 C32 C9 110.6(2) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_lccocpaout
_database_code_depnum_ccdc_archive 'CCDC 1853766'
loop_
_audit_author_name
_audit_author_address
'Michel giorgi'
;Aix-marseille universite
France
;
_audit_update_record             
;
2018-07-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2016-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 Co O6'
_chemical_formula_sum            'C28 H33 Co O6'
_chemical_formula_weight         524.47
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.17346(17)
_cell_length_b                   15.23444(16)
_cell_length_c                   11.72199(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.2974(13)
_cell_angle_gamma                90
_cell_volume                     2441.39(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.1860
_cell_measurement_theta_min      4.3290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14504
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.123
_diffrn_reflns_theta_min         4.345
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  54.00   1.00    2.00    --  -33.33  38.00   0.00  123
  2  ω   -119.00 -89.00   1.00    2.00    --  -33.33 -99.00 -90.00   30
  3  ω   -125.00-100.00   1.00    2.00    --  -33.33 -99.00   0.00   25
  4  ω    -59.00 -32.00   1.00    2.00    --  -33.33  77.00 -60.00   27
  5  ω     37.00  63.00   1.00    2.00    --  -33.33  77.00 -60.00   26
  6  ω   -123.00 -80.00   1.00    2.00    --  -33.33 -99.00 -30.00   43
  7  ω   -120.00  -2.00   1.00    2.00    --  -33.33 -57.00-120.00  118
  8  ω     29.00  66.00   1.00    2.00    --   33.33 -99.00  90.00   37
  9  ω     56.00 129.00   1.00    2.00    --   33.33-178.00 150.00   73
 10  ω     28.00 114.00   1.00   20.00    --   97.51-111.00 -30.00   86
 11  ω      6.00  82.00   1.00   20.00    --   97.51 -15.00 150.00   76
 12  ω    117.00 166.00   1.00   20.00    --   97.51  30.00-150.00   49
 13  ω    124.00 177.00   1.00   20.00    --   97.51 -15.00 150.00   53
 14  ω     78.00 148.00   1.00   20.00    --   97.51 178.00-150.00   70
 15  ω    111.00 150.00   1.00   20.00    --   97.51 178.00 -60.00   39
 16  ω    102.00 166.00   1.00   20.00    --   97.51 111.00 120.00   64
 17  ω     69.00 137.00   1.00   20.00    --   97.51 -61.00 -60.00   68
 18  ω     24.00  55.00   1.00   20.00    --   97.51 -61.00 -60.00   31
 19  ω     58.00 162.00   1.00   20.00    --   97.51  61.00 -90.00  104
 20  ω     65.00 138.00   1.00   20.00    --   97.51 178.00   0.00   73
 21  ω     58.00 157.00   1.00   20.00    --   97.51  45.00  90.00   99
 22  ω    129.00 168.00   1.00   20.00    --   97.51 111.00 -90.00   39
 23  ω     81.00 128.00   1.00   20.00    --   97.51 -61.00 -30.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087951000
_diffrn_orient_matrix_UB_12      0.0722640000
_diffrn_orient_matrix_UB_13      -0.0941635000
_diffrn_orient_matrix_UB_21      0.0328648000
_diffrn_orient_matrix_UB_22      -0.0657378000
_diffrn_orient_matrix_UB_23      -0.0817095000
_diffrn_orient_matrix_UB_31      -0.1074364000
_diffrn_orient_matrix_UB_32      -0.0260612000
_diffrn_orient_matrix_UB_33      -0.0549979000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3850
_reflns_number_total             4147
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.054
_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)+(0.0507P)²+0.4013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C12(H12A,H12B), C14(H14A,H14B),
 C19(H19A,H19B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_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 0.17404(2) 0.61324(2) 0.45303(2) 0.03281(10) Uani 1 1 d . . . . .
O1 O 0.06712(10) 0.45568(10) 0.25756(12) 0.0543(3) Uani 1 1 d . . . . .
O2 O 0.43430(14) 0.48747(12) 0.3099(2) 0.0882(6) Uani 1 1 d . . . . .
O3 O 0.37633(12) 0.36234(10) 0.72631(14) 0.0603(4) Uani 1 1 d . . . . .
O4 O 0.40686(11) 0.44144(10) 0.89215(12) 0.0624(4) Uani 1 1 d . . . . .
O5 O 0.24805(14) 0.59738(10) 0.87354(15) 0.0650(4) Uani 1 1 d . . . . .
O6 O 0.18991(10) 0.46009(9) 0.86534(12) 0.0486(3) Uani 1 1 d . . . . .
C1 C 0.19125(13) 0.56591(12) 0.29929(15) 0.0410(4) Uani 1 1 d . . . . .
H1 H 0.1567 0.5989 0.2289 0.049 Uiso 1 1 calc R . . . .
C2 C 0.14956(13) 0.48065(12) 0.31154(15) 0.0394(4) Uani 1 1 d . . . . .
C3 C 0.21703(12) 0.42696(11) 0.41091(15) 0.0353(3) Uani 1 1 d . . . . .
C4 C 0.18063(15) 0.33303(12) 0.41698(18) 0.0463(4) Uani 1 1 d . . . . .
H4A H 0.1103 0.3320 0.4056 0.056 Uiso 1 1 calc R . . . .
H4B H 0.2119 0.3064 0.4927 0.056 Uiso 1 1 calc R . . . .
C5 C 0.20903(19) 0.28492(14) 0.3164(2) 0.0623(6) Uani 1 1 d . . . . .
H5A H 0.1535 0.2816 0.2473 0.075 Uiso 1 1 calc R . . . .
H5B H 0.2307 0.2257 0.3405 0.075 Uiso 1 1 calc R . . . .
C6 C 0.29216(19) 0.33766(14) 0.2881(2) 0.0636(6) Uani 1 1 d . . . . .
H6A H 0.2717 0.3618 0.2088 0.076 Uiso 1 1 calc R . . . .
H6B H 0.3491 0.3008 0.2942 0.076 Uiso 1 1 calc R . . . .
C7 C 0.31555(14) 0.41181(12) 0.38083(17) 0.0434(4) Uani 1 1 d . . . . .
H7 H 0.3630 0.3897 0.4517 0.052 Uiso 1 1 calc R . . . .
C8 C 0.35809(14) 0.49172(14) 0.33765(18) 0.0482(4) Uani 1 1 d . . . . .
C9 C 0.30282(13) 0.57788(12) 0.33466(16) 0.0424(4) Uani 1 1 d . . . . .
C10 C 0.32159(12) 0.61088(11) 0.46334(17) 0.0374(4) Uani 1 1 d . . . . .
C11 C 0.29724(12) 0.55531(11) 0.54811(15) 0.0341(3) Uani 1 1 d . . . . .
C12 C 0.33218(13) 0.56821(11) 0.68063(15) 0.0401(4) Uani 1 1 d . . . . .
H12A H 0.3124 0.6252 0.7032 0.048 Uiso 1 1 calc R . . . .
H12B H 0.4028 0.5636 0.7077 0.048 Uiso 1 1 calc R . . . .
C13 C 0.28247(12) 0.49348(11) 0.73296(15) 0.0362(4) Uani 1 1 d . . . . .
C14 C 0.20208(13) 0.45463(11) 0.62925(14) 0.0380(4) Uani 1 1 d . . . . .
H14A H 0.2024 0.3910 0.6329 0.046 Uiso 1 1 calc R . . . .
H14B H 0.1380 0.4756 0.6314 0.046 Uiso 1 1 calc R . . . .
C15 C 0.22736(11) 0.48609(10) 0.51813(14) 0.0324(3) Uani 1 1 d . . . . .
C16 C 0.33425(18) 0.64421(16) 0.2535(2) 0.0604(5) Uani 1 1 d . . . . .
H16A H 0.3168 0.6224 0.1739 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.4038 0.6526 0.2795 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.3018 0.6992 0.2564 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.39093(15) 0.68585(13) 0.5053(2) 0.0535(5) Uani 1 1 d . . . . .
H17A H 0.3720 0.7349 0.4527 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.4561 0.6680 0.5063 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.3890 0.7026 0.5836 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.35950(13) 0.42334(11) 0.78152(15) 0.0385(4) Uani 1 1 d . . . . .
C19 C 0.47813(18) 0.37839(17) 0.9578(2) 0.0663(6) Uani 1 1 d . . . . .
H19A H 0.5422 0.4055 0.9833 0.080 Uiso 1 1 calc R . . . .
H19B H 0.4825 0.3286 0.9079 0.080 Uiso 1 1 calc R . . . .
C20 C 0.4457(2) 0.3492(2) 1.0614(2) 0.0833(8) Uani 1 1 d . . . . .
H20A H 0.4336 0.3995 1.1048 0.125 Uiso 1 1 calc GR . . . .
H20B H 0.4956 0.3136 1.1115 0.125 Uiso 1 1 calc GR . . . .
H20C H 0.3866 0.3156 1.0353 0.125 Uiso 1 1 calc GR . . . .
C21 C 0.23977(13) 0.52466(12) 0.83205(15) 0.0407(4) Uani 1 1 d . . . . .
C22 C 0.14297(19) 0.47879(17) 0.9589(2) 0.0614(6) Uani 1 1 d . . . . .
H22A H 0.0991 0.5285 0.9372 0.074 Uiso 1 1 calc R . . . .
H22B H 0.1918 0.4929 1.0316 0.074 Uiso 1 1 calc R . . . .
C23 C 0.0874(2) 0.39962(19) 0.9758(2) 0.0721(7) Uani 1 1 d . . . . .
H23A H 0.0393 0.3862 0.9035 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.0555 0.4104 1.0373 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.1315 0.3509 0.9977 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.03034(14) 0.65031(14) 0.3900(2) 0.0526(5) Uani 1 1 d . . . . .
H24 H -0.0132 0.6244 0.3253 0.063 Uiso 1 1 calc R . . . .
C25 C 0.09260(16) 0.72263(14) 0.3860(2) 0.0584(5) Uani 1 1 d . . . . .
H25 H 0.0964 0.7526 0.3182 0.070 Uiso 1 1 calc R . . . .
C26 C 0.14686(16) 0.74094(13) 0.5006(2) 0.0604(6) Uani 1 1 d . . . . .
H26 H 0.1933 0.7851 0.5231 0.072 Uiso 1 1 calc R . . . .
C27 C 0.11897(17) 0.68063(15) 0.5767(2) 0.0596(6) Uani 1 1 d . . . . .
H27 H 0.1440 0.6777 0.6584 0.072 Uiso 1 1 calc R . . . .
C28 C 0.04592(15) 0.62525(14) 0.5068(2) 0.0527(5) Uani 1 1 d . . . . .
H28 H 0.0140 0.5799 0.5347 0.063 Uiso 1 1 calc R . . . .


_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 C1 2.0146(17) . ?
Co1 C10 2.0629(17) . ?
Co1 C11 2.0108(16) . ?
Co1 C15 2.1451(16) . ?
Co1 C24 2.0541(19) . ?
Co1 C25 2.0612(19) . ?
Co1 C26 2.088(2) . ?
Co1 C27 2.089(2) . ?
Co1 C28 2.0814(19) . ?
O1 C2 1.233(2) . ?
O2 C8 1.209(2) . ?
O3 C18 1.192(2) . ?
O4 C18 1.323(2) . ?
O4 C19 1.458(2) . ?
O5 C21 1.203(2) . ?
O6 C21 1.329(2) . ?
O6 C22 1.453(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.450(3) . ?
C1 C9 1.536(3) . ?
C2 C3 1.534(2) . ?
C3 C4 1.529(2) . ?
C3 C7 1.545(2) . ?
C3 C15 1.522(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.533(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.542(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.504(3) . ?
C8 C9 1.524(3) . ?
C9 C10 1.545(3) . ?
C9 C16 1.532(3) . ?
C10 C11 1.416(2) . ?
C10 C17 1.502(2) . ?
C11 C12 1.514(2) . ?
C11 C15 1.426(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.548(2) . ?
C13 C14 1.548(2) . ?
C13 C18 1.526(2) . ?
C13 C21 1.521(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.476(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.482(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.420(3) . ?
C24 C28 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.408(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(3) . ?
C28 H28 0.9300 . ?

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
C1 Co1 C10 71.71(7) . . ?
C1 Co1 C15 83.14(7) . . ?
C1 Co1 C24 96.83(8) . . ?
C1 Co1 C25 97.82(9) . . ?
C1 Co1 C26 130.32(9) . . ?
C1 Co1 C27 162.26(8) . . ?
C1 Co1 C28 128.57(9) . . ?
C10 Co1 C15 72.96(6) . . ?
C10 Co1 C26 104.85(8) . . ?
C10 Co1 C27 121.78(8) . . ?
C10 Co1 C28 159.34(9) . . ?
C11 Co1 C1 92.66(7) . . ?
C11 Co1 C10 40.65(7) . . ?
C11 Co1 C15 39.96(6) . . ?
C11 Co1 C24 162.51(8) . . ?
C11 Co1 C25 152.04(8) . . ?
C11 Co1 C26 117.09(8) . . ?
C11 Co1 C27 105.06(8) . . ?
C11 Co1 C28 124.76(8) . . ?
C24 Co1 C10 156.84(8) . . ?
C24 Co1 C15 126.81(8) . . ?
C24 Co1 C25 40.37(9) . . ?
C24 Co1 C26 66.71(9) . . ?
C24 Co1 C27 66.30(9) . . ?
C24 Co1 C28 39.05(9) . . ?
C25 Co1 C10 119.57(8) . . ?
C25 Co1 C15 167.17(8) . . ?
C25 Co1 C26 39.12(10) . . ?
C25 Co1 C27 65.98(9) . . ?
C25 Co1 C28 66.35(8) . . ?
C26 Co1 C15 144.98(8) . . ?
C26 Co1 C27 39.40(10) . . ?
C27 Co1 C15 110.98(8) . . ?
C28 Co1 C15 103.02(7) . . ?
C28 Co1 C26 66.42(9) . . ?
C28 Co1 C27 39.73(9) . . ?
C18 O4 C19 118.81(16) . . ?
C21 O6 C22 117.49(16) . . ?
Co1 C1 H1 114.6 . . ?
C2 C1 Co1 94.79(11) . . ?
C2 C1 H1 114.6 . . ?
C2 C1 C9 119.80(16) . . ?
C9 C1 Co1 94.30(11) . . ?
C9 C1 H1 114.6 . . ?
O1 C2 C1 125.55(17) . . ?
O1 C2 C3 122.80(17) . . ?
C1 C2 C3 111.36(15) . . ?
C2 C3 C7 109.04(14) . . ?
C4 C3 C2 112.58(15) . . ?
C4 C3 C7 101.95(14) . . ?
C15 C3 C2 102.50(13) . . ?
C15 C3 C4 118.41(14) . . ?
C15 C3 C7 112.40(14) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 104.59(16) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C4 C5 C6 106.79(17) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C5 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
C5 C6 C7 105.47(17) . . ?
H6A C6 H6B 108.8 . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
C3 C7 H7 108.5 . . ?
C6 C7 C3 103.36(16) . . ?
C6 C7 H7 108.5 . . ?
C8 C7 C3 114.99(15) . . ?
C8 C7 C6 112.75(17) . . ?
C8 C7 H7 108.5 . . ?
O2 C8 C7 120.85(19) . . ?
O2 C8 C9 122.01(19) . . ?
C7 C8 C9 117.10(15) . . ?
C1 C9 C10 101.65(14) . . ?
C8 C9 C1 112.97(16) . . ?
C8 C9 C10 107.62(15) . . ?
C8 C9 C16 110.51(16) . . ?
C16 C9 C1 110.97(16) . . ?
C16 C9 C10 112.83(16) . . ?
C9 C10 Co1 92.16(11) . . ?
C11 C10 Co1 67.70(9) . . ?
C11 C10 C9 118.66(14) . . ?
C11 C10 C17 118.98(17) . . ?
C17 C10 Co1 124.86(13) . . ?
C17 C10 C9 119.74(16) . . ?
C10 C11 Co1 71.66(10) . . ?
C10 C11 C12 124.64(15) . . ?
C10 C11 C15 123.46(15) . . ?
C12 C11 Co1 120.87(12) . . ?
C15 C11 Co1 75.10(9) . . ?
C15 C11 C12 111.53(14) . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C11 C12 C13 104.55(13) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
C14 C13 C12 106.72(13) . . ?
C18 C13 C12 107.89(14) . . ?
C18 C13 C14 109.33(14) . . ?
C21 C13 C12 112.79(14) . . ?
C21 C13 C14 111.13(14) . . ?
C21 C13 C18 108.87(14) . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 C13 105.18(13) . . ?
C15 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C3 C15 Co1 107.01(10) . . ?
C11 C15 Co1 64.94(9) . . ?
C11 C15 C3 123.41(14) . . ?
C11 C15 C14 109.16(14) . . ?
C14 C15 Co1 116.74(11) . . ?
C14 C15 C3 121.95(14) . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 124.92(17) . . ?
O3 C18 C13 124.70(16) . . ?
O4 C18 C13 110.35(14) . . ?
O4 C19 H19A 110.1 . . ?
O4 C19 H19B 110.1 . . ?
O4 C19 C20 108.0(2) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 124.45(17) . . ?
O5 C21 C13 125.48(18) . . ?
O6 C21 C13 110.06(14) . . ?
O6 C22 H22A 110.1 . . ?
O6 C22 H22B 110.1 . . ?
O6 C22 C23 107.86(18) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Co1 C24 H24 124.0 . . ?
C25 C24 Co1 70.09(11) . . ?
C25 C24 H24 126.0 . . ?
C28 C24 Co1 71.54(11) . . ?
C28 C24 H24 126.0 . . ?
C28 C24 C25 108.0(2) . . ?
Co1 C25 H25 124.7 . . ?
C24 C25 Co1 69.55(11) . . ?
C24 C25 H25 125.8 . . ?
C26 C25 Co1 71.46(12) . . ?
C26 C25 C24 108.3(2) . . ?
C26 C25 H25 125.8 . . ?
Co1 C26 H26 125.7 . . ?
C25 C26 Co1 69.41(12) . . ?
C25 C26 H26 126.1 . . ?
C25 C26 C27 107.78(19) . . ?
C27 C26 Co1 70.34(11) . . ?
C27 C26 H26 126.1 . . ?
Co1 C27 H27 125.4 . . ?
C26 C27 Co1 70.26(12) . . ?
C26 C27 H27 126.1 . . ?
C26 C27 C28 107.9(2) . . ?
C28 C27 Co1 69.86(11) . . ?
C28 C27 H27 126.1 . . ?
Co1 C28 H28 125.8 . . ?
C24 C28 Co1 69.41(11) . . ?
C24 C28 C27 108.05(19) . . ?
C24 C28 H28 126.0 . . ?
C27 C28 Co1 70.41(11) . . ?
C27 C28 H28 126.0 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.748
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_mdl326
_database_code_depnum_ccdc_archive 'CCDC 1853762'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix-marseille universite
France
;
_audit_update_record             
;
2018-07-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H38 Co N O8 S, C2 H3 N'
_chemical_formula_sum            'C36 H41 Co N2 O8 S'
_chemical_formula_weight         720.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c30 h30 Co1 n1 o8 s1'
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.07112(12)
_cell_length_b                   14.17053(18)
_cell_length_c                   26.6353(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.3497(12)
_cell_angle_gamma                90
_cell_volume                     3417.92(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.0000
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.163
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -29.00   1.00    8.00    --  -41.07 -38.00-150.00   85
  2  ω    -63.00 -28.00   1.00    8.00    --  -41.07  57.00 -90.00   35
  3  ω   -113.00 -17.00   1.00    8.00    --  -41.07 -57.00 120.00   96
  4  ω    -53.00  23.00   1.00    8.00    --  -41.07  38.00-180.00   76
  5  ω   -115.00 -28.00   1.00    8.00    --  -41.07 -38.00   0.00   87
  6  ω     -9.00  25.00   1.00    8.00    --   41.07 -38.00 -60.00   34
  7  ω     96.00 129.00   1.00   30.00    --  107.87 125.00  60.00   33
  8  ω     83.00 178.00   1.00   30.00    --  107.87  45.00 -60.00   95
  9  ω     42.00  91.00   1.00   30.00    --  107.87-125.00-120.00   49
 10  ω     58.00 103.00   1.00   30.00    --  107.87 -94.00 -90.00   45
 11  ω     83.00 176.00   1.00   30.00    --  107.87  45.00   0.00   93
 12  ω     80.00 122.00   1.00   30.00    --  107.87-125.00-150.00   42
 13  ω     85.00 110.00   1.00   30.00    --  107.87-125.00 120.00   25
 14  ω    104.00 172.00   1.00   30.00    --  107.87  61.00-120.00   68
 15  ω     40.00  69.00   1.00   30.00    --  107.87-125.00-150.00   29
 16  ω     44.00 106.00   1.00   30.00    --  107.87 -45.00-180.00   62
 17  ω     57.00 132.00   1.00   30.00    --  107.87 -61.00  30.00   75
 18  ω     26.00  53.00   1.00   30.00    --  107.87 -94.00 -30.00   27
 19  ω     81.00 107.00   1.00   30.00    --  107.87 -94.00 -30.00   26
 20  ω     42.00 135.00   1.00   30.00    --  107.87 -61.00 -60.00   93
 21  ω    153.00 178.00   1.00   30.00    --  107.87  45.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0766303000
_diffrn_orient_matrix_UB_12      0.0967377000
_diffrn_orient_matrix_UB_13      -0.0027490000
_diffrn_orient_matrix_UB_21      0.0322305000
_diffrn_orient_matrix_UB_22      -0.0191174000
_diffrn_orient_matrix_UB_23      -0.0552299000
_diffrn_orient_matrix_UB_31      -0.1484037000
_diffrn_orient_matrix_UB_32      0.0458278000
_diffrn_orient_matrix_UB_33      -0.0172694000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6167
_reflns_number_total             6847
_reflns_odcompleteness_completeness 99.95
_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 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9b (Rigaku OD, 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         0.462
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.026
_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)+(0.0668P)²+0.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_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
2. Rigid bond restraints
 C23, C27, C26, C25, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B),
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C32(H32), C33(H33)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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 0.69079(3) 0.31502(2) 0.48051(2) 0.03831(10) Uani 1 1 d . . . . .
S1 S 0.15566(6) 0.24889(4) 0.64149(2) 0.04877(14) Uani 1 1 d . . . . .
O1 O 0.5993(2) 0.01967(14) 0.56610(10) 0.0902(7) Uani 1 1 d . . . . .
O2 O 0.5602(2) 0.36465(12) 0.59646(6) 0.0625(4) Uani 1 1 d . . . . .
O3 O 0.1509(2) 0.17972(14) 0.43731(7) 0.0663(5) Uani 1 1 d . . . . .
O4 O 0.20368(19) 0.14981(14) 0.35805(6) 0.0616(4) Uani 1 1 d . . . . .
O5 O 0.4063(2) 0.35291(13) 0.32556(6) 0.0617(4) Uani 1 1 d . . . . .
O6 O 0.1782(2) 0.35855(17) 0.35295(8) 0.0814(6) Uani 1 1 d . . . . .
O7 O 0.03964(18) 0.30701(14) 0.61989(7) 0.0661(5) Uani 1 1 d . . . . .
O8 O 0.1222(2) 0.16359(13) 0.66733(7) 0.0697(5) Uani 1 1 d . . . . .
N1 N 0.25485(19) 0.21840(13) 0.59554(6) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.46547(19) 0.27434(13) 0.48363(7) 0.0354(4) Uani 1 1 d . . . . .
C2 C 0.4373(2) 0.25416(13) 0.53827(7) 0.0365(4) Uani 1 1 d . . . . .
C3 C 0.2909(2) 0.28891(16) 0.55735(8) 0.0466(4) Uani 1 1 d . . . . .
H3A H 0.301858 0.351229 0.572168 0.056 Uiso 1 1 calc R . . . .
H3B H 0.214690 0.291119 0.530266 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3693(2) 0.14579(15) 0.60216(8) 0.0471(5) Uani 1 1 d . . . . .
H4A H 0.327177 0.084583 0.609133 0.057 Uiso 1 1 calc R . . . .
H4B H 0.441923 0.162139 0.628922 0.057 Uiso 1 1 calc R . . . .
C5 C 0.4361(2) 0.14753(13) 0.55071(7) 0.0407(4) Uani 1 1 d . . . . .
H5 H 0.368429 0.115468 0.526255 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5856(2) 0.09965(15) 0.55112(8) 0.0489(5) Uani 1 1 d . . . . .
C7 C 0.7112(2) 0.15722(14) 0.53125(8) 0.0430(4) Uani 1 1 d . . . . .
C8 C 0.6838(2) 0.16960(13) 0.47381(8) 0.0387(4) Uani 1 1 d . . . . .
C9 C 0.55220(19) 0.21314(13) 0.45453(7) 0.0355(4) Uani 1 1 d . . . . .
C10 C 0.5715(2) 0.29915(14) 0.56679(7) 0.0433(4) Uani 1 1 d . . . . .
C11 C 0.7082(2) 0.25986(14) 0.55031(8) 0.0434(4) Uani 1 1 d . . . . .
H11 H 0.796884 0.279229 0.570488 0.052 Uiso 1 1 calc R . . . .
C12 C 0.8612(3) 0.11242(19) 0.54586(10) 0.0600(6) Uani 1 1 d . . . . .
H12A H 0.877584 0.113011 0.581794 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.937825 0.147677 0.530988 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.862281 0.048493 0.533962 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.7727(2) 0.11208(16) 0.43904(9) 0.0521(5) Uani 1 1 d . . . . .
H13A H 0.753324 0.133471 0.405101 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.745716 0.046801 0.441436 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.875956 0.119220 0.448387 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.4951(2) 0.21199(15) 0.39980(7) 0.0419(4) Uani 1 1 d . . . . .
H14A H 0.480140 0.147836 0.387871 0.050 Uiso 1 1 calc R . . . .
H14B H 0.563294 0.243651 0.378699 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3470(2) 0.26568(15) 0.39993(7) 0.0414(4) Uani 1 1 d . . . . .
C16 C 0.3549(2) 0.32606(15) 0.44841(7) 0.0424(4) Uani 1 1 d . . . . .
H16A H 0.388662 0.389500 0.441648 0.051 Uiso 1 1 calc R . . . .
H16B H 0.259086 0.329608 0.462682 0.051 Uiso 1 1 calc R . . . .
C17 C 0.2215(2) 0.19446(16) 0.40157(8) 0.0464(5) Uani 1 1 d . . . . .
C18 C 0.0852(3) 0.0811(2) 0.35252(11) 0.0787(9) Uani 1 1 d . . . . .
H18A H 0.102926 0.030319 0.376557 0.094 Uiso 1 1 calc R . . . .
H18B H -0.007913 0.110804 0.359296 0.094 Uiso 1 1 calc R . . . .
C19 C 0.0774(6) 0.0448(4) 0.30402(17) 0.155(3) Uani 1 1 d . . . . .
H19A H 0.084380 0.095379 0.280322 0.232 Uiso 1 1 calc GR . . . .
H19B H -0.014836 0.012430 0.297811 0.232 Uiso 1 1 calc GR . . . .
H19C H 0.157397 0.001380 0.300403 0.232 Uiso 1 1 calc GR . . . .
C20 C 0.3183(3) 0.33006(17) 0.35449(8) 0.0508(5) Uani 1 1 d . . . . .
C21 C 0.1277(4) 0.4235(2) 0.31253(13) 0.0870(9) Uani 1 1 d . . . . .
H21A H 0.178307 0.409753 0.282274 0.104 Uiso 1 1 calc R . . . .
H21B H 0.022477 0.415839 0.305051 0.104 Uiso 1 1 calc R . . . .
C22 C 0.1584(7) 0.5163(3) 0.3283(2) 0.144(2) Uani 1 1 d . . . . .
H22A H 0.101058 0.531286 0.356391 0.215 Uiso 1 1 calc GR . . . .
H22B H 0.133436 0.559107 0.301144 0.215 Uiso 1 1 calc GR . . . .
H22C H 0.261516 0.522080 0.338042 0.215 Uiso 1 1 calc GR . . . .
C23 C 0.8940(3) 0.3754(2) 0.47766(19) 0.0987(10) Uani 1 1 d . U . . .
H23 H 0.980058 0.350247 0.492945 0.118 Uiso 1 1 calc R . . . .
C24 C 0.8385(5) 0.3578(2) 0.42883(17) 0.1014(10) Uani 1 1 d . U . . .
H24 H 0.879812 0.318761 0.405344 0.122 Uiso 1 1 calc R . . . .
C25 C 0.7091(4) 0.4100(2) 0.42195(12) 0.0872(8) Uani 1 1 d . U . . .
H25 H 0.647780 0.411696 0.392727 0.105 Uiso 1 1 calc R . . . .
C26 C 0.6868(3) 0.45833(18) 0.46508(14) 0.0764(7) Uani 1 1 d . U . . .
H26 H 0.608341 0.498937 0.469904 0.092 Uiso 1 1 calc R . . . .
C27 C 0.7970(4) 0.4378(2) 0.49974(13) 0.0830(7) Uani 1 1 d . U . . .
H27 H 0.806664 0.461037 0.532421 0.100 Uiso 1 1 calc R . . . .
C28 C 0.2659(2) 0.31956(14) 0.68313(7) 0.0445(4) Uani 1 1 d . . . . .
C29 C 0.2751(3) 0.41567(17) 0.67469(8) 0.0569(6) Uani 1 1 d . . . . .
H29 H 0.220802 0.443421 0.647919 0.068 Uiso 1 1 calc R . . . .
C30 C 0.3662(3) 0.46994(18) 0.70660(9) 0.0659(7) Uani 1 1 d . . . . .
H30 H 0.374048 0.534395 0.700742 0.079 Uiso 1 1 calc R . . . .
C31 C 0.4457(3) 0.42986(19) 0.74711(9) 0.0614(6) Uani 1 1 d . . . . .
C32 C 0.4331(3) 0.33403(19) 0.75519(9) 0.0582(6) Uani 1 1 d . . . . .
H32 H 0.485504 0.306395 0.782420 0.070 Uiso 1 1 calc R . . . .
C33 C 0.3437(3) 0.27852(17) 0.72336(8) 0.0524(5) Uani 1 1 d . . . . .
H33 H 0.336293 0.214000 0.729092 0.063 Uiso 1 1 calc R . . . .
C34 C 0.5412(5) 0.4901(3) 0.78280(12) 0.0979(12) Uani 1 1 d . . . . .
H34A H 0.554999 0.551043 0.768016 0.147 Uiso 1 1 calc GR . . . .
H34B H 0.635434 0.460235 0.789169 0.147 Uiso 1 1 calc GR . . . .
H34C H 0.493867 0.497354 0.813876 0.147 Uiso 1 1 calc GR . . . .
N2 N 0.7961(6) 0.2376(5) 0.7939(2) 0.170(2) Uani 1 1 d . . . . .
C35 C 0.7543(5) 0.2293(4) 0.6976(2) 0.1294(16) Uani 1 1 d . . . . .
H35A H 0.843333 0.245428 0.681785 0.194 Uiso 1 1 calc GR . . . .
H35B H 0.677474 0.272795 0.686991 0.194 Uiso 1 1 calc GR . . . .
H35C H 0.724941 0.166406 0.688175 0.194 Uiso 1 1 calc GR . . . .
C36 C 0.7801(5) 0.2345(4) 0.7515(3) 0.1187(16) Uani 1 1 d . . . . .


_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 C1 2.1299(18) . ?
Co1 C8 2.0689(19) . ?
Co1 C9 2.0103(18) . ?
Co1 C11 2.015(2) . ?
Co1 C23 2.038(3) . ?
Co1 C24 2.067(3) . ?
Co1 C25 2.074(3) . ?
Co1 C26 2.072(3) . ?
Co1 C27 2.040(3) . ?
S1 O7 1.430(2) . ?
S1 O8 1.4323(18) . ?
S1 N1 1.6194(17) . ?
S1 C28 1.762(2) . ?
O1 C6 1.206(3) . ?
O2 C10 1.227(3) . ?
O3 C17 1.197(3) . ?
O4 C17 1.322(3) . ?
O4 C18 1.452(3) . ?
O5 C20 1.186(3) . ?
O6 C20 1.332(3) . ?
O6 C21 1.469(3) . ?
N1 C3 1.476(3) . ?
N1 C4 1.465(3) . ?
C1 C2 1.520(2) . ?
C1 C9 1.429(3) . ?
C1 C16 1.521(2) . ?
C2 C3 1.531(3) . ?
C2 C5 1.547(3) . ?
C2 C10 1.536(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.516(3) . ?
C6 C7 1.521(3) . ?
C7 C8 1.546(3) . ?
C7 C11 1.541(3) . ?
C7 C12 1.531(3) . ?
C8 C9 1.414(3) . ?
C8 C13 1.503(3) . ?
C9 C14 1.518(3) . ?
C10 C11 1.451(3) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.544(3) . ?
C15 C16 1.547(3) . ?
C15 C17 1.524(3) . ?
C15 C20 1.526(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.388(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.404(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.390(6) . ?
C23 C27 1.401(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.352(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(3) . ?
C28 C33 1.377(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(4) . ?
C31 C32 1.381(4) . ?
C31 C34 1.513(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N2 C36 1.132(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.443(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
C8 Co1 C1 73.10(7) . . ?
C8 Co1 C25 125.80(12) . . ?
C8 Co1 C26 163.54(12) . . ?
C9 Co1 C1 40.26(7) . . ?
C9 Co1 C8 40.52(7) . . ?
C9 Co1 C11 93.03(8) . . ?
C9 Co1 C23 146.89(15) . . ?
C9 Co1 C24 113.46(13) . . ?
C9 Co1 C25 106.45(10) . . ?
C9 Co1 C26 129.22(11) . . ?
C9 Co1 C27 167.33(12) . . ?
C11 Co1 C1 83.27(8) . . ?
C11 Co1 C8 72.15(8) . . ?
C11 Co1 C23 100.07(14) . . ?
C11 Co1 C24 135.18(16) . . ?
C11 Co1 C25 160.11(11) . . ?
C11 Co1 C26 124.26(12) . . ?
C11 Co1 C27 95.09(11) . . ?
C23 Co1 C1 170.88(11) . . ?
C23 Co1 C8 115.98(12) . . ?
C23 Co1 C24 39.57(17) . . ?
C23 Co1 C25 65.63(14) . . ?
C23 Co1 C26 65.57(12) . . ?
C23 Co1 C27 40.20(15) . . ?
C24 Co1 C1 140.01(16) . . ?
C24 Co1 C8 104.62(11) . . ?
C24 Co1 C25 39.25(16) . . ?
C24 Co1 C26 65.48(13) . . ?
C25 Co1 C1 108.90(11) . . ?
C26 Co1 C1 105.51(10) . . ?
C26 Co1 C25 38.36(14) . . ?
C27 Co1 C1 131.39(12) . . ?
C27 Co1 C8 151.99(12) . . ?
C27 Co1 C24 66.55(14) . . ?
C27 Co1 C25 65.02(13) . . ?
C27 Co1 C26 38.38(13) . . ?
O7 S1 O8 120.51(12) . . ?
O7 S1 N1 106.14(10) . . ?
O7 S1 C28 107.65(11) . . ?
O8 S1 N1 106.30(10) . . ?
O8 S1 C28 107.78(11) . . ?
N1 S1 C28 107.91(9) . . ?
C17 O4 C18 117.50(19) . . ?
C20 O6 C21 117.9(2) . . ?
C3 N1 S1 119.69(15) . . ?
C4 N1 S1 121.16(14) . . ?
C4 N1 C3 112.00(16) . . ?
C2 C1 Co1 107.70(12) . . ?
C2 C1 C16 122.64(16) . . ?
C9 C1 Co1 65.37(10) . . ?
C9 C1 C2 122.27(16) . . ?
C9 C1 C16 108.79(15) . . ?
C16 C1 Co1 116.45(13) . . ?
C1 C2 C3 117.10(15) . . ?
C1 C2 C5 113.12(15) . . ?
C1 C2 C10 102.86(15) . . ?
C3 C2 C5 103.06(15) . . ?
C3 C2 C10 112.35(16) . . ?
C10 C2 C5 108.35(15) . . ?
N1 C3 C2 104.03(16) . . ?
N1 C3 H3A 111.0 . . ?
N1 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N1 C4 H4A 111.5 . . ?
N1 C4 H4B 111.5 . . ?
N1 C4 C5 101.28(15) . . ?
H4A C4 H4B 109.3 . . ?
C5 C4 H4A 111.5 . . ?
C5 C4 H4B 111.5 . . ?
C2 C5 H5 108.8 . . ?
C4 C5 C2 102.45(15) . . ?
C4 C5 H5 108.8 . . ?
C6 C5 C2 114.91(16) . . ?
C6 C5 C4 112.77(17) . . ?
C6 C5 H5 108.8 . . ?
O1 C6 C5 119.9(2) . . ?
O1 C6 C7 123.7(2) . . ?
C5 C6 C7 116.46(16) . . ?
C6 C7 C8 108.96(16) . . ?
C6 C7 C11 111.30(17) . . ?
C6 C7 C12 111.21(18) . . ?
C11 C7 C8 102.36(15) . . ?
C12 C7 C8 112.83(18) . . ?
C12 C7 C11 109.88(18) . . ?
C7 C8 Co1 91.46(12) . . ?
C9 C8 Co1 67.51(10) . . ?
C9 C8 C7 119.52(16) . . ?
C9 C8 C13 119.02(18) . . ?
C13 C8 Co1 125.34(14) . . ?
C13 C8 C7 119.15(17) . . ?
C1 C9 Co1 74.37(11) . . ?
C1 C9 C14 111.05(16) . . ?
C8 C9 Co1 71.97(11) . . ?
C8 C9 C1 123.23(17) . . ?
C8 C9 C14 125.29(17) . . ?
C14 C9 Co1 120.63(13) . . ?
O2 C10 C2 122.60(19) . . ?
O2 C10 C11 126.2(2) . . ?
C11 C10 C2 110.99(16) . . ?
Co1 C11 H11 114.5 . . ?
C7 C11 Co1 93.67(13) . . ?
C7 C11 H11 114.5 . . ?
C10 C11 Co1 96.20(13) . . ?
C10 C11 C7 119.59(17) . . ?
C10 C11 H11 114.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 111.0 . . ?
C9 C14 H14B 111.0 . . ?
C9 C14 C15 103.94(15) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C14 C15 C16 106.06(15) . . ?
C17 C15 C14 108.98(17) . . ?
C17 C15 C16 109.89(16) . . ?
C17 C15 C20 108.97(17) . . ?
C20 C15 C14 113.68(17) . . ?
C20 C15 C16 109.20(17) . . ?
C1 C16 C15 104.17(15) . . ?
C1 C16 H16A 110.9 . . ?
C1 C16 H16B 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
O3 C17 O4 124.8(2) . . ?
O3 C17 C15 125.0(2) . . ?
O4 C17 C15 110.18(17) . . ?
O4 C18 H18A 109.7 . . ?
O4 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 O4 109.9(3) . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 O6 125.1(2) . . ?
O5 C20 C15 126.0(2) . . ?
O6 C20 C15 108.93(19) . . ?
O6 C21 H21A 109.9 . . ?
O6 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 O6 108.7(3) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Co1 C23 H23 124.1 . . ?
C24 C23 Co1 71.36(17) . . ?
C24 C23 H23 126.2 . . ?
C24 C23 C27 107.7(3) . . ?
C27 C23 Co1 69.99(15) . . ?
C27 C23 H23 126.2 . . ?
Co1 C24 H24 125.1 . . ?
C23 C24 Co1 69.07(18) . . ?
C23 C24 H24 126.7 . . ?
C23 C24 C25 106.5(3) . . ?
C25 C24 Co1 70.65(16) . . ?
C25 C24 H24 126.7 . . ?
Co1 C25 H25 125.2 . . ?
C24 C25 Co1 70.10(18) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 Co1 70.73(16) . . ?
C26 C25 C24 108.8(3) . . ?
C26 C25 H25 125.6 . . ?
Co1 C26 H26 125.7 . . ?
C25 C26 Co1 70.91(16) . . ?
C25 C26 H26 125.4 . . ?
C27 C26 Co1 69.53(16) . . ?
C27 C26 C25 109.1(3) . . ?
C27 C26 H26 125.4 . . ?
Co1 C27 H27 123.7 . . ?
C23 C27 Co1 69.81(17) . . ?
C23 C27 H27 126.1 . . ?
C26 C27 Co1 72.09(16) . . ?
C26 C27 C23 107.9(3) . . ?
C26 C27 H27 126.1 . . ?
C29 C28 S1 119.64(18) . . ?
C33 C28 S1 119.75(17) . . ?
C33 C28 C29 120.6(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C34 120.8(3) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C34 120.4(3) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 119.5(2) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N2 C36 C35 178.0(6) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.809
####################################################################### 
# 
# 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_mdl606
_database_code_depnum_ccdc_archive 'CCDC 1853778'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix-marseille universite
France
;
_audit_update_record             
;
2018-07-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H33 N O8 S)'
_chemical_formula_sum            'C58 H66 N2 O16 S2'
_chemical_formula_weight         1111.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c30 h30 o10 s1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7863(5)
_cell_length_b                   16.4081(6)
_cell_length_c                   27.3047(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.645(4)
_cell_angle_gamma                90
_cell_volume                     5677.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12770
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.9300
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53741
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.570
_diffrn_reflns_theta_min         3.257
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   1.00   60.00    --    8.41  57.00-180.00   26
  2  ω    -48.00  18.00   1.00   60.00    --    8.41 -38.00  90.00   66
  3  ω    -16.00  82.00   1.00   60.00    --    8.41  38.00-180.00   98
  4  ω    -57.00  12.00   1.00   60.00    --    8.41 -38.00  30.00   69
  5  ω    -15.00  74.00   1.00   60.00    --    8.41  77.00 -90.00   89
  6  ω     15.00  41.00   1.00   60.00    --    8.41  57.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134771000
_diffrn_orient_matrix_UB_12      -0.0315098000
_diffrn_orient_matrix_UB_13      0.0174738000
_diffrn_orient_matrix_UB_21      0.0048943000
_diffrn_orient_matrix_UB_22      0.0291295000
_diffrn_orient_matrix_UB_23      0.0193736000
_diffrn_orient_matrix_UB_31      -0.0541089000
_diffrn_orient_matrix_UB_32      -0.0052163000
_diffrn_orient_matrix_UB_33      0.0024953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7387
_reflns_number_total             12419
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12419
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+9.6164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C58-C59
 1.54 with sigma of 0.02
 C28-C29
 1.54 with sigma of 0.02
 C28-C30
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C37: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
C34 \\sim C35: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
C28 \\sim C29: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
C28 \\sim C30: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
C25 \\sim C26: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
C4 \\sim C7: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Others
 Fixed Sof: H28C(0.5) H28D(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) H58A(0.3) H58B(0.3)
 H58C(0.7) H58D(0.7) C59(0.3) H59A(0.3) H59B(0.3) H59C(0.3) C60(0.7) H60A(0.7)
 H60B(0.7) H60C(0.7)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C44(H44)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C19(H19A,H19B), C25(H25A,H25B), C28(H28C,H28D),
 C28(H28A,H28B), C38(H38A,H38B), C45(H45A,H45B), C49(H49A,H49B), C55(H55A,H55B),
  C58(H58A,H58B), C58(H58C,H58D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C2(H2), C11(H11), C21(H21), C36(H36), C35(H35),
 C33(H33), C32(H32), C41(H41), C51(H51)
5.d Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C31(C36,C35,C34,C33,C32)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C46(H46A,
 H46B,H46C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C)
5.f Idealised tetrahedral OH refined as rotating group:
 O4(H4), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.99485(7) 0.77090(6) 0.14210(3) 0.0442(2) Uani 1 1 d . . . . .
O1 O 1.0977(2) 0.74111(19) 0.16003(11) 0.0625(8) Uani 1 1 d . . . . .
O2 O 0.9827(2) 0.83368(17) 0.10559(10) 0.0580(7) Uani 1 1 d . . . . .
O3 O 1.03677(18) 0.86822(16) 0.30625(10) 0.0534(7) Uani 1 1 d . . . . .
O4 O 0.64471(17) 0.93159(15) 0.20937(9) 0.0431(6) Uani 1 1 d . . . . .
H4 H 0.669903 0.964619 0.191667 0.065 Uiso 1 1 calc GR . . . .
O5 O 0.7883(2) 0.55256(17) 0.35649(11) 0.0640(8) Uani 1 1 d . . . . .
O6 O 0.6890(2) 0.59943(15) 0.41164(10) 0.0584(7) Uani 1 1 d . . . . .
O7 O 0.8032(3) 0.7814(2) 0.44742(13) 0.0972(12) Uani 1 1 d . . . . .
O8 O 0.9179(2) 0.6823(2) 0.44073(11) 0.0756(9) Uani 1 1 d . . . . .
N1 N 0.9451(2) 0.80659(17) 0.18914(10) 0.0390(7) Uani 1 1 d . . . . .
C1 C 0.9184(2) 0.68764(14) 0.11922(11) 0.0473(9) Uani 1 1 d . . . . .
C6 C 0.8158(2) 0.69852(18) 0.09608(13) 0.0837(16) Uani 1 1 d G . . . .
H6 H 0.788117 0.750774 0.091416 0.100 Uiso 1 1 calc R . . . .
C5 C 0.7546(2) 0.6313(3) 0.07992(15) 0.112(2) Uani 1 1 d G . . . .
H5 H 0.685951 0.638575 0.064436 0.134 Uiso 1 1 calc R . . . .
C4 C 0.7960(4) 0.5532(2) 0.08689(15) 0.131(2) Uani 1 1 d G U . . .
C3 C 0.8986(4) 0.54231(13) 0.11003(15) 0.134(3) Uani 1 1 d G . . . .
H3 H 0.926330 0.490049 0.114700 0.161 Uiso 1 1 calc R . . . .
C2 C 0.9598(3) 0.60953(18) 0.12620(12) 0.0919(19) Uani 1 1 d G . . . .
H2 H 1.028498 0.602248 0.141681 0.110 Uiso 1 1 calc R . . . .
C7 C 0.7277(7) 0.4796(4) 0.0727(3) 0.150(3) Uani 1 1 d . U . . .
H7A H 0.655964 0.496712 0.063625 0.226 Uiso 1 1 calc GR . . . .
H7B H 0.731564 0.442922 0.100278 0.226 Uiso 1 1 calc GR . . . .
H7C H 0.752239 0.452498 0.045253 0.226 Uiso 1 1 calc GR . . . .
C8 C 0.9456(3) 0.7558(2) 0.23405(12) 0.0390(8) Uani 1 1 d . . . . .
H8A H 1.016576 0.748385 0.251004 0.047 Uiso 1 1 calc R . . . .
H8B H 0.913754 0.702913 0.226282 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8789(2) 0.80734(19) 0.26438(11) 0.0313(7) Uani 1 1 d . . . . .
C10 C 0.9446(2) 0.8790(2) 0.28882(12) 0.0368(7) Uani 1 1 d . . . . .
C11 C 0.8926(3) 0.9571(2) 0.29082(13) 0.0395(8) Uani 1 1 d . . . . .
H11 H 0.930591 0.999857 0.306918 0.047 Uiso 1 1 calc R . . . .
C12 C 0.7927(2) 0.97119(19) 0.27076(12) 0.0361(7) Uani 1 1 d . . . . .
C13 C 0.7252(2) 0.90258(19) 0.24608(12) 0.0329(7) Uani 1 1 d . . . . .
C14 C 0.7927(2) 0.83871(19) 0.22436(12) 0.0330(7) Uani 1 1 d . . . . .
H14 H 0.746990 0.792658 0.212954 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8530(3) 0.8636(2) 0.18243(12) 0.0397(8) Uani 1 1 d . . . . .
H15A H 0.810809 0.856001 0.150526 0.048 Uiso 1 1 calc R . . . .
H15B H 0.875773 0.919998 0.185671 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7446(3) 1.0542(2) 0.27274(15) 0.0492(9) Uani 1 1 d . . . . .
H16A H 0.789439 1.087877 0.295410 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.676532 1.049638 0.283651 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.737111 1.078375 0.240440 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.6711(2) 0.86001(18) 0.28614(12) 0.0339(7) Uani 1 1 d . . . . .
C18 C 0.7214(2) 0.7987(2) 0.31208(12) 0.0354(7) Uani 1 1 d . . . . .
C19 C 0.6859(3) 0.7491(2) 0.35344(14) 0.0435(8) Uani 1 1 d . . . . .
H19A H 0.626892 0.714291 0.341129 0.052 Uiso 1 1 calc R . . . .
H19B H 0.665053 0.784256 0.378993 0.052 Uiso 1 1 calc R . . . .
C20 C 0.7844(3) 0.6970(2) 0.37381(13) 0.0410(8) Uani 1 1 d . . . . .
C21 C 0.8608(3) 0.7118(2) 0.33730(13) 0.0415(8) Uani 1 1 d . . . . .
H21 H 0.924718 0.684536 0.337762 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8261(2) 0.76847(19) 0.30434(12) 0.0332(7) Uani 1 1 d . . . . .
C23 C 0.5642(3) 0.8900(2) 0.29469(16) 0.0494(9) Uani 1 1 d . . . . .
H23A H 0.564779 0.948440 0.296348 0.074 Uiso 1 1 calc GR . . . .
H23B H 0.546819 0.868142 0.325205 0.074 Uiso 1 1 calc GR . . . .
H23C H 0.512543 0.872594 0.267968 0.074 Uiso 1 1 calc GR . . . .
C24 C 0.7560(3) 0.6078(2) 0.37895(13) 0.0449(9) Uani 1 1 d . . . . .
C25 C 0.6510(5) 0.5170(3) 0.4193(2) 0.0927(16) Uani 1 1 d . U . . .
H25A H 0.632388 0.489571 0.387895 0.111 Uiso 1 1 calc R . . . .
H25B H 0.705059 0.485373 0.439193 0.111 Uiso 1 1 calc R . . . .
C26 C 0.5600(6) 0.5259(4) 0.4444(3) 0.1198(18) Uani 1 1 d . U . . .
H26A H 0.579558 0.553565 0.475234 0.180 Uiso 1 1 calc GR . . . .
H26B H 0.532314 0.473006 0.450563 0.180 Uiso 1 1 calc GR . . . .
H26C H 0.507165 0.556971 0.424213 0.180 Uiso 1 1 calc GR . . . .
C27 C 0.8343(3) 0.7268(3) 0.42491(15) 0.0528(10) Uani 1 1 d . . . . .
C28 C 0.9736(5) 0.7030(5) 0.4893(2) 0.117(2) Uani 1 1 d D U . . .
H28C H 0.965069 0.760938 0.494619 0.141 Uiso 0.5 1 calc R . P A 2
H28D H 0.939912 0.674458 0.514062 0.141 Uiso 0.5 1 calc R . P A 2
H28A H 0.925785 0.704789 0.514010 0.141 Uiso 0.5 1 calc R . P B 1
H28B H 1.009440 0.755030 0.488646 0.141 Uiso 0.5 1 calc R . P B 1
C29 C 1.0799(9) 0.6852(11) 0.4968(5) 0.118(3) Uani 0.5 1 d D U P C 2
H29A H 1.090176 0.628798 0.489449 0.177 Uiso 0.5 1 calc GR . P C 2
H29B H 1.107351 0.695783 0.530676 0.177 Uiso 0.5 1 calc GR . P C 2
H29C H 1.116045 0.718623 0.475614 0.177 Uiso 0.5 1 calc GR . P C 2
C30 C 1.0544(10) 0.6311(10) 0.4993(5) 0.119(3) Uani 0.5 1 d D U P C 1
H30A H 1.016839 0.581004 0.501949 0.179 Uiso 0.5 1 calc GR . P C 1
H30B H 1.100095 0.641082 0.529494 0.179 Uiso 0.5 1 calc GR . P C 1
H30C H 1.095672 0.627278 0.472444 0.179 Uiso 0.5 1 calc GR . P C 1
S2 S 0.49344(7) 0.67638(6) 0.14164(3) 0.0445(2) Uani 1 1 d . . . . .
O9 O 0.4765(2) 0.61493(17) 0.10464(10) 0.0623(8) Uani 1 1 d . . . . .
O10 O 0.59811(19) 0.70255(19) 0.15951(11) 0.0624(8) Uani 1 1 d . . . . .
O11 O 0.53657(18) 0.58102(17) 0.30530(10) 0.0535(7) Uani 1 1 d . . . . .
O12 O 0.14164(17) 0.51901(14) 0.21125(9) 0.0425(6) Uani 1 1 d . . . . .
H12 H 0.167264 0.491030 0.190985 0.064 Uiso 1 1 calc GR . . . .
O13 O 0.3186(3) 0.6717(2) 0.44764(13) 0.0890(11) Uani 1 1 d . . . . .
O14 O 0.4224(2) 0.7781(2) 0.43914(11) 0.0698(9) Uani 1 1 d . . . . .
O15 O 0.2866(2) 0.89916(16) 0.35423(11) 0.0602(7) Uani 1 1 d . . . . .
O16 O 0.1942(2) 0.85331(16) 0.41235(10) 0.0610(8) Uani 1 1 d . . . . .
N2 N 0.4417(2) 0.64211(17) 0.18865(10) 0.0399(7) Uani 1 1 d . . . . .
C31 C 0.42277(19) 0.76314(13) 0.12011(10) 0.0462(9) Uani 1 1 d . . . . .
C36 C 0.4719(2) 0.83876(17) 0.12559(11) 0.0683(12) Uani 1 1 d G . . . .
H36 H 0.542132 0.842432 0.139615 0.082 Uiso 1 1 calc R . . . .
C35 C 0.4161(3) 0.90891(13) 0.11012(13) 0.0981(15) Uani 1 1 d G U . . .
H35 H 0.448987 0.959508 0.113793 0.118 Uiso 1 1 calc R . . . .
C34 C 0.3112(3) 0.90343(17) 0.08917(14) 0.0998(14) Uani 1 1 d G U . . .
C33 C 0.26200(19) 0.8278(2) 0.08368(13) 0.0959(19) Uani 1 1 d G . . . .
H33 H 0.191783 0.824134 0.069657 0.115 Uiso 1 1 calc R . . . .
C32 C 0.3178(2) 0.75766(17) 0.09915(12) 0.0761(15) Uani 1 1 d G . . . .
H32 H 0.284927 0.707056 0.095479 0.091 Uiso 1 1 calc R . . . .
C37 C 0.2472(6) 0.9802(4) 0.0753(2) 0.1242(19) Uani 1 1 d . U . . .
H37A H 0.253244 1.016544 0.103083 0.186 Uiso 1 1 calc GR . . . .
H37B H 0.174459 0.965935 0.066012 0.186 Uiso 1 1 calc GR . . . .
H37C H 0.273592 1.006570 0.048037 0.186 Uiso 1 1 calc GR . . . .
C38 C 0.4449(3) 0.6938(2) 0.23369(12) 0.0386(8) Uani 1 1 d . . . . .
H38A H 0.413791 0.746934 0.226059 0.046 Uiso 1 1 calc R . . . .
H38B H 0.516371 0.700433 0.250227 0.046 Uiso 1 1 calc R . . . .
C39 C 0.3780(2) 0.64263(19) 0.26435(12) 0.0323(7) Uani 1 1 d . . . . .
C40 C 0.4441(2) 0.5711(2) 0.28866(12) 0.0361(7) Uani 1 1 d . . . . .
C41 C 0.3917(3) 0.4930(2) 0.29109(13) 0.0406(8) Uani 1 1 d . . . . .
H41 H 0.429910 0.450178 0.306951 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2914(2) 0.47912(19) 0.27181(13) 0.0362(7) Uani 1 1 d . . . . .
C43 C 0.2236(2) 0.54816(19) 0.24747(12) 0.0331(7) Uani 1 1 d . . . . .
C44 C 0.2909(2) 0.61157(19) 0.22484(12) 0.0328(7) Uani 1 1 d . . . . .
H44 H 0.245347 0.657799 0.213722 0.039 Uiso 1 1 calc R . . . .
C45 C 0.3497(3) 0.5866(2) 0.18249(13) 0.0398(8) Uani 1 1 d . . . . .
H45A H 0.371671 0.530011 0.185409 0.048 Uiso 1 1 calc R . . . .
H45B H 0.306810 0.594767 0.150821 0.048 Uiso 1 1 calc R . . . .
C46 C 0.2428(3) 0.3964(2) 0.27459(15) 0.0488(9) Uani 1 1 d . . . . .
H46A H 0.229494 0.373390 0.242036 0.073 Uiso 1 1 calc GR . . . .
H46B H 0.177600 0.401155 0.288178 0.073 Uiso 1 1 calc GR . . . .
H46C H 0.290278 0.361723 0.295334 0.073 Uiso 1 1 calc GR . . . .
C47 C 0.1711(2) 0.59142(19) 0.28762(13) 0.0351(7) Uani 1 1 d . . . . .
C48 C 0.2234(2) 0.65255(19) 0.31344(12) 0.0343(7) Uani 1 1 d . . . . .
C49 C 0.1899(3) 0.7026(2) 0.35511(13) 0.0420(8) Uani 1 1 d . . . . .
H49A H 0.171072 0.667665 0.381214 0.050 Uiso 1 1 calc R . . . .
H49B H 0.129820 0.736726 0.343286 0.050 Uiso 1 1 calc R . . . .
C50 C 0.2875(3) 0.7555(2) 0.37397(13) 0.0395(8) Uani 1 1 d . . . . .
C51 C 0.3621(3) 0.7407(2) 0.33627(13) 0.0399(8) Uani 1 1 d . . . . .
H51 H 0.424955 0.768951 0.335579 0.048 Uiso 1 1 calc R . . . .
C52 C 0.3271(2) 0.68257(19) 0.30417(12) 0.0335(7) Uani 1 1 d . . . . .
C53 C 0.0646(3) 0.5621(2) 0.29692(16) 0.0491(9) Uani 1 1 d . . . . .
H53A H 0.012583 0.578738 0.270182 0.074 Uiso 1 1 calc GR . . . .
H53B H 0.047851 0.584943 0.327284 0.074 Uiso 1 1 calc GR . . . .
H53C H 0.065191 0.503680 0.299262 0.074 Uiso 1 1 calc GR . . . .
C54 C 0.3418(3) 0.7286(2) 0.42463(14) 0.0504(9) Uani 1 1 d . . . . .
C55 C 0.4846(5) 0.7612(4) 0.4867(2) 0.105(2) Uani 1 1 d . . . . .
H55A H 0.438301 0.751710 0.511487 0.126 Uiso 1 1 calc R . . . .
H55B H 0.527164 0.712761 0.484312 0.126 Uiso 1 1 calc R . . . .
C56 C 0.5515(6) 0.8301(5) 0.5004(2) 0.139(3) Uani 1 1 d . . . . .
H56A H 0.597777 0.838559 0.475893 0.208 Uiso 1 1 calc GR . . . .
H56B H 0.592675 0.819908 0.531834 0.208 Uiso 1 1 calc GR . . . .
H56C H 0.508865 0.877715 0.502600 0.208 Uiso 1 1 calc GR . . . .
C57 C 0.2579(3) 0.8445(2) 0.37821(13) 0.0432(8) Uani 1 1 d . . . . .
C58 C 0.1547(5) 0.9343(3) 0.42057(19) 0.0790(15) Uani 1 1 d D . . . .
H58A H 0.099296 0.931143 0.441526 0.095 Uiso 0.3 1 calc R . P D 1
H58B H 0.125416 0.958392 0.389298 0.095 Uiso 0.3 1 calc R . P D 1
H58C H 0.132377 0.960978 0.389226 0.095 Uiso 0.7 1 calc R . P E 2
H58D H 0.209639 0.966981 0.439046 0.095 Uiso 0.7 1 calc R . P E 2
C59 C 0.2492(15) 0.9893(10) 0.4464(7) 0.109(8) Uani 0.3 1 d D . P F 1
H59A H 0.277421 0.965482 0.477459 0.163 Uiso 0.3 1 calc GR . P F 1
H59B H 0.223480 1.043063 0.451824 0.163 Uiso 0.3 1 calc GR . P F 1
H59C H 0.303643 0.992483 0.425380 0.163 Uiso 0.3 1 calc GR . P F 1
C60 C 0.0634(8) 0.9252(6) 0.4491(4) 0.130(4) Uani 0.7 1 d . . P F 2
H60A H 0.008415 0.894708 0.429897 0.195 Uiso 0.7 1 calc GR . P F 2
H60B H 0.037230 0.978168 0.456231 0.195 Uiso 0.7 1 calc GR . P F 2
H60C H 0.085851 0.897009 0.479474 0.195 Uiso 0.7 1 calc GR . P F 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
S1 O1 1.427(3) . ?
S1 O2 1.427(3) . ?
S1 N1 1.617(3) . ?
S1 C1 1.746(2) . ?
O3 C10 1.224(4) . ?
O4 H4 0.8200 . ?
O4 C13 1.419(4) . ?
O5 C24 1.199(4) . ?
O6 C24 1.324(4) . ?
O6 C25 1.462(5) . ?
O7 C27 1.184(5) . ?
O8 C27 1.319(5) . ?
O8 C28 1.458(6) . ?
N1 C8 1.482(4) . ?
N1 C15 1.496(4) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C7 1.509(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.522(4) . ?
C9 C10 1.544(4) . ?
C9 C14 1.534(4) . ?
C9 C22 1.500(4) . ?
C10 C11 1.448(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(4) . ?
C12 C13 1.521(4) . ?
C12 C16 1.499(5) . ?
C13 C14 1.527(4) . ?
C13 C17 1.537(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.520(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.343(4) . ?
C17 C23 1.500(4) . ?
C18 C19 1.510(5) . ?
C18 C22 1.469(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.561(5) . ?
C20 C21 1.505(5) . ?
C20 C24 1.519(5) . ?
C20 C27 1.535(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.329(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.435(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.378(12) . ?
C28 C30 1.568(13) . ?
S2 O9 1.423(3) . ?
S2 O10 1.428(3) . ?
S2 N2 1.620(3) . ?
S2 C31 1.746(2) . ?
O11 C40 1.220(4) . ?
O12 H12 0.8200 . ?
O12 C43 1.425(4) . ?
O13 C54 1.185(5) . ?
O14 C54 1.331(5) . ?
O14 C55 1.456(5) . ?
O15 C57 1.197(4) . ?
O16 C57 1.325(4) . ?
O16 C58 1.449(5) . ?
N2 C38 1.490(4) . ?
N2 C45 1.480(4) . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C34 C37 1.522(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.525(4) . ?
C39 C40 1.544(4) . ?
C39 C44 1.531(4) . ?
C39 C52 1.492(4) . ?
C40 C41 1.452(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.339(4) . ?
C42 C43 1.524(4) . ?
C42 C46 1.498(5) . ?
C43 C44 1.532(4) . ?
C43 C47 1.534(4) . ?
C44 H44 0.9800 . ?
C44 C45 1.517(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.351(4) . ?
C47 C53 1.498(4) . ?
C48 C49 1.511(4) . ?
C48 C52 1.467(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.550(5) . ?
C50 C51 1.513(5) . ?
C50 C54 1.528(5) . ?
C50 C57 1.516(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.332(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.437(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C58 H58D 0.9700 . ?
C58 C59 1.595(15) . ?
C58 C60 1.495(9) . ?

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 S1 O2 119.75(17) . . ?
O1 S1 N1 107.07(16) . . ?
O1 S1 C1 107.51(16) . . ?
O2 S1 N1 106.00(16) . . ?
O2 S1 C1 108.14(16) . . ?
N1 S1 C1 107.86(15) . . ?
C13 O4 H4 109.5 . . ?
C24 O6 C25 116.8(3) . . ?
C27 O8 C28 116.4(4) . . ?
C8 N1 S1 119.6(2) . . ?
C8 N1 C15 111.7(2) . . ?
C15 N1 S1 121.0(2) . . ?
C6 C1 S1 120.77(18) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 S1 119.18(18) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C7 120.3(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 119.5(5) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 111.5 . . ?
N1 C8 H8B 111.5 . . ?
N1 C8 C9 101.3(2) . . ?
H8A C8 H8B 109.3 . . ?
C9 C8 H8A 111.5 . . ?
C9 C8 H8B 111.5 . . ?
C8 C9 C10 110.3(3) . . ?
C8 C9 C14 101.6(3) . . ?
C14 C9 C10 110.5(3) . . ?
C22 C9 C8 119.9(3) . . ?
C22 C9 C10 106.3(3) . . ?
C22 C9 C14 108.1(2) . . ?
O3 C10 C9 119.9(3) . . ?
O3 C10 C11 122.4(3) . . ?
C11 C10 C9 117.7(3) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 C10 123.7(3) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 C16 121.0(3) . . ?
C16 C12 C13 118.5(3) . . ?
O4 C13 C12 112.4(3) . . ?
O4 C13 C14 110.5(3) . . ?
O4 C13 C17 107.6(2) . . ?
C12 C13 C14 111.3(2) . . ?
C12 C13 C17 107.7(3) . . ?
C14 C13 C17 107.2(2) . . ?
C9 C14 H14 108.0 . . ?
C13 C14 C9 110.1(3) . . ?
C13 C14 H14 108.0 . . ?
C15 C14 C9 103.8(2) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 108.0 . . ?
N1 C15 C14 102.1(2) . . ?
N1 C15 H15A 111.4 . . ?
N1 C15 H15B 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 119.1(3) . . ?
C18 C17 C23 123.1(3) . . ?
C23 C17 C13 117.8(3) . . ?
C17 C18 C19 128.9(3) . . ?
C17 C18 C22 123.9(3) . . ?
C22 C18 C19 107.2(3) . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C18 C19 C20 104.7(3) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C21 C20 C19 103.9(3) . . ?
C21 C20 C24 113.6(3) . . ?
C21 C20 C27 108.9(3) . . ?
C24 C20 C19 111.6(3) . . ?
C24 C20 C27 107.4(3) . . ?
C27 C20 C19 111.6(3) . . ?
C20 C21 H21 124.0 . . ?
C22 C21 C20 111.9(3) . . ?
C22 C21 H21 124.0 . . ?
C18 C22 C9 117.9(3) . . ?
C21 C22 C9 130.4(3) . . ?
C21 C22 C18 111.6(3) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O6 124.3(3) . . ?
O5 C24 C20 125.4(3) . . ?
O6 C24 C20 110.3(3) . . ?
O6 C25 H25A 110.5 . . ?
O6 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 O6 106.3(4) . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 O8 124.2(4) . . ?
O7 C27 C20 125.8(4) . . ?
O8 C27 C20 110.0(3) . . ?
O8 C28 H28C 108.3 . . ?
O8 C28 H28D 108.3 . . ?
O8 C28 H28A 111.3 . . ?
O8 C28 H28B 111.3 . . ?
O8 C28 C30 102.3(7) . . ?
O9 S2 O10 120.18(18) . . ?
O9 S2 N2 106.07(16) . . ?
O9 S2 C31 108.38(16) . . ?
O10 S2 N2 107.23(16) . . ?
O10 S2 C31 106.82(16) . . ?
N2 S2 C31 107.60(14) . . ?
C43 O12 H12 109.5 . . ?
C54 O14 C55 117.3(4) . . ?
C57 O16 C58 117.9(3) . . ?
C38 N2 S2 119.2(2) . . ?
C45 N2 S2 121.7(2) . . ?
C45 N2 C38 112.2(2) . . ?
C36 C31 S2 119.04(16) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 S2 120.93(16) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C37 120.4(4) . . ?
C33 C34 C37 119.5(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 111.6 . . ?
N2 C38 H38B 111.6 . . ?
N2 C38 C39 100.6(2) . . ?
H38A C38 H38B 109.4 . . ?
C39 C38 H38A 111.6 . . ?
C39 C38 H38B 111.6 . . ?
C38 C39 C40 109.8(3) . . ?
C38 C39 C44 101.8(3) . . ?
C44 C39 C40 110.8(3) . . ?
C52 C39 C38 119.3(3) . . ?
C52 C39 C40 106.7(3) . . ?
C52 C39 C44 108.2(2) . . ?
O11 C40 C39 120.5(3) . . ?
O11 C40 C41 122.1(3) . . ?
C41 C40 C39 117.4(3) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 C40 123.8(3) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 C46 121.1(3) . . ?
C46 C42 C43 118.7(3) . . ?
O12 C43 C42 112.1(3) . . ?
O12 C43 C44 110.4(3) . . ?
O12 C43 C47 107.5(2) . . ?
C42 C43 C44 111.3(2) . . ?
C42 C43 C47 108.0(3) . . ?
C44 C43 C47 107.3(2) . . ?
C39 C44 C43 109.7(3) . . ?
C39 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
C45 C44 C39 103.8(2) . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 107.9 . . ?
N2 C45 C44 102.4(3) . . ?
N2 C45 H45A 111.3 . . ?
N2 C45 H45B 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C43 118.9(3) . . ?
C48 C47 C53 123.3(3) . . ?
C53 C47 C43 117.8(3) . . ?
C47 C48 C49 128.8(3) . . ?
C47 C48 C52 123.7(3) . . ?
C52 C48 C49 107.5(3) . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C48 C49 C50 104.9(3) . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
C51 C50 C49 103.7(3) . . ?
C51 C50 C54 108.5(3) . . ?
C51 C50 C57 113.1(3) . . ?
C54 C50 C49 112.8(3) . . ?
C57 C50 C49 111.5(3) . . ?
C57 C50 C54 107.3(3) . . ?
C50 C51 H51 124.0 . . ?
C52 C51 C50 112.0(3) . . ?
C52 C51 H51 124.0 . . ?
C48 C52 C39 118.1(3) . . ?
C51 C52 C39 130.8(3) . . ?
C51 C52 C48 111.1(3) . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O13 C54 O14 124.2(4) . . ?
O13 C54 C50 126.4(4) . . ?
O14 C54 C50 109.5(3) . . ?
O14 C55 H55A 110.0 . . ?
O14 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 O14 108.6(5) . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O15 C57 O16 124.4(3) . . ?
O15 C57 C50 125.6(3) . . ?
O16 C57 C50 110.0(3) . . ?
O16 C58 H58A 109.8 . . ?
O16 C58 H58B 109.8 . . ?
O16 C58 H58C 110.2 . . ?
O16 C58 H58D 110.2 . . ?
O16 C58 C59 109.2(8) . . ?
O16 C58 C60 107.6(5) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.514
_oxdiff_exptl_absorpt_empirical_full_min 0.562
