# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_g2-50
_audit_block_doi                 10.5517/ccdc.csd.cc29hh0b
_database_code_depnum_ccdc_archive 'CCDC 2130041'
loop_
_audit_author_name
_audit_author_address
'Mitchell Anstey'
;Davidson College
United States of America
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_g2-50               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note
RESPONSE: Typically reflections below Theta(min) are excluded in the scaling process because they're too strong and top the detector limit or because the beamstop is in the way and messes up the measured shape/intensity of a diffracted spot. Completeness is nearly 100% and there is high multiplicity/redundancy. We do not think this alert is of concern.
;
# Added during the CSD deposition process: Monday 20 December 2021 05:28 PM
# end Validation Reply Form

_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H72 Co4 N8 S4'
_chemical_formula_sum            'C52 H72 Co4 N8 S4'
_chemical_formula_weight         1173.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co4 S4 N8 C52 H72'
_chemical_oxdiff_usercomment     JG_CB_Co4S4N8C52H72
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9073(5)
_cell_length_b                   13.2862(5)
_cell_length_c                   17.5673(6)
_cell_angle_alpha                94.342(3)
_cell_angle_beta                 95.063(3)
_cell_angle_gamma                93.514(3)
_cell_volume                     2985.22(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13965
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2120
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.145
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.632
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  19.00   1.00    4.09    --   -8.98 -57.00   0.00  101
  2  ω    -19.00  82.00   1.00    4.09    --    9.13  57.00 -90.00  101
  3  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00  30.00   54
  4  ω    -23.00  85.00   1.00    4.09    --    9.13  77.00 -90.00  108
  5  ω    -67.00  42.00   1.00    4.09    --    9.13 -77.00 150.00  109
  6  ω    -15.00  83.00   1.00    4.09    --    9.13  38.00-180.00   98
  7  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00  60.00   54
  8  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00-150.00   54
  9  ω     -4.00  25.00   1.00    4.09    --    9.13 -99.00   0.00   29
 10  ω     -4.00  50.00   1.00    4.09    --    9.13 -99.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0356113000
_diffrn_orient_matrix_UB_12      0.0367241000
_diffrn_orient_matrix_UB_13      -0.0124031000
_diffrn_orient_matrix_UB_21      -0.0420331000
_diffrn_orient_matrix_UB_22      0.0226455000
_diffrn_orient_matrix_UB_23      -0.0193269000
_diffrn_orient_matrix_UB_31      -0.0047893000
_diffrn_orient_matrix_UB_32      0.0319148000
_diffrn_orient_matrix_UB_33      0.0335661000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10150
_reflns_number_total             13795
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         13795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+2.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C21(H21), C47(H47), C50(H50), C37(H37), C34(H34), C8(H8), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C19(H19), C46(H46), C18(H18), C20(H20), C17(H17),
 C45(H45), C33(H33), C30(H30), C7(H7), C32(H32), C31(H31), C6(H6), C4(H4),
 C5(H5)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C51(H51A,H51B,
 H51C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C22(H22A,H22B,H22C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C),
 C35(H35A,H35B,H35C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C9(H9A,H9B,H9C)
;
_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
Co3 Co 0.47965(3) 0.28238(3) 0.76505(2) 0.01559(9) Uani 1 1 d . . . . .
Co2 Co 0.39020(3) 0.45669(3) 0.75642(2) 0.01553(9) Uani 1 1 d . . . . .
Co4 Co 0.28127(3) 0.29044(3) 0.78772(2) 0.01545(9) Uani 1 1 d . . . . .
Co1 Co 0.34166(3) 0.30576(3) 0.64905(2) 0.01493(9) Uani 1 1 d . . . . .
S3 S 0.35108(5) 0.16984(5) 0.71548(4) 0.01699(14) Uani 1 1 d . . . . .
S1 S 0.49620(5) 0.39177(5) 0.67540(4) 0.01707(14) Uani 1 1 d . . . . .
S2 S 0.23025(5) 0.40263(5) 0.70482(4) 0.01773(14) Uani 1 1 d . . . . .
S4 S 0.41407(5) 0.37213(5) 0.86087(4) 0.01823(15) Uani 1 1 d . . . . .
N7 N 0.12177(17) 0.30917(16) 0.89889(12) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.37491(18) 0.68152(16) 0.75101(13) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.52255(18) 0.64368(16) 0.80811(12) 0.0178(5) Uani 1 1 d . . . . .
N8 N 0.20316(18) 0.17208(15) 0.91034(12) 0.0169(5) Uani 1 1 d . . . . .
N6 N 0.66694(18) 0.17587(17) 0.73152(13) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.66571(18) 0.20941(16) 0.85483(13) 0.0219(5) Uani 1 1 d . . . . .
N1 N 0.17740(19) 0.22127(17) 0.53004(13) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.4290(2) 0.60178(19) 0.77407(14) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.3174(2) 0.26733(19) 0.47808(13) 0.0285(6) Uani 1 1 d . . . . .
C40 C 0.1908(2) 0.25045(19) 0.86510(14) 0.0172(6) Uani 1 1 d . . . . .
C1 C 0.2766(2) 0.26261(19) 0.54653(15) 0.0183(6) Uani 1 1 d . . . . .
C24 C 0.6022(2) 0.5846(2) 0.84587(15) 0.0200(6) Uani 1 1 d . . . . .
H24 H 0.574573 0.513839 0.840202 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4339(2) 0.7727(2) 0.76980(15) 0.0210(6) Uani 1 1 d . . . . .
C21 C 0.2667(2) 0.6695(2) 0.71588(16) 0.0232(6) Uani 1 1 d . . . . .
H21 H 0.246044 0.596909 0.712496 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5288(2) 0.74865(19) 0.80578(15) 0.0192(6) Uani 1 1 d . . . . .
C27 C 0.6097(2) 0.21808(19) 0.78618(16) 0.0208(6) Uani 1 1 d . . . . .
C42 C 0.1463(2) 0.1832(2) 0.97376(14) 0.0187(6) Uani 1 1 d . . . . .
C41 C 0.0950(2) 0.2721(2) 0.96659(15) 0.0188(6) Uani 1 1 d . . . . .
C43 C 0.1320(2) 0.1243(2) 1.03451(15) 0.0228(6) Uani 1 1 d . . . . .
H43 H 0.165111 0.064484 1.038917 0.027 Uiso 1 1 calc R U . . .
C47 C 0.0860(2) 0.4014(2) 0.86632(16) 0.0226(6) Uani 1 1 d . . . . .
H47 H 0.110499 0.401801 0.815105 0.027 Uiso 1 1 calc R U . . .
C50 C 0.2702(2) 0.0894(2) 0.89318(15) 0.0215(6) Uani 1 1 d . . . . .
H50 H 0.300033 0.102859 0.845279 0.026 Uiso 1 1 calc R U . . .
C44 C 0.0672(2) 0.1575(2) 1.08812(16) 0.0275(7) Uani 1 1 d . . . . .
H44 H 0.055873 0.118858 1.128946 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7591(2) 0.1660(2) 0.84374(18) 0.0261(7) Uani 1 1 d . . . . .
C19 C 0.4930(3) 0.9472(2) 0.78421(17) 0.0284(7) Uani 1 1 d . . . . .
H19 H 0.481827 1.014661 0.777999 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6342(2) 0.1687(2) 0.64907(16) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.565091 0.195376 0.643232 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7599(2) 0.1442(2) 0.76504(19) 0.0274(7) Uani 1 1 d . . . . .
C26 C 0.7025(2) 0.5890(2) 0.80699(18) 0.0307(7) Uani 1 1 d . . . . .
H26A H 0.687226 0.570346 0.753113 0.046 Uiso 1 1 calc R U . . .
H26B H 0.748945 0.542828 0.828780 0.046 Uiso 1 1 calc R U . . .
H26C H 0.734814 0.656429 0.814472 0.046 Uiso 1 1 calc R U . . .
C48 C 0.1396(3) 0.4936(2) 0.91322(18) 0.0312(7) Uani 1 1 d . . . . .
H48A H 0.121925 0.493421 0.965171 0.047 Uiso 1 1 calc R U . . .
H48B H 0.116958 0.553829 0.891807 0.047 Uiso 1 1 calc R U . . .
H48C H 0.213692 0.491907 0.912374 0.047 Uiso 1 1 calc R U . . .
C46 C 0.0316(2) 0.3060(2) 1.02189(15) 0.0239(6) Uani 1 1 d . . . . .
H46 H -0.000930 0.366166 1.018172 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1535(3) 0.2032(2) 0.45139(16) 0.0268(7) Uani 1 1 d . . . . .
C18 C 0.5875(3) 0.9223(2) 0.81956(17) 0.0279(7) Uani 1 1 d . . . . .
H18 H 0.638824 0.973509 0.835771 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4151(2) 0.8728(2) 0.75800(16) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.352330 0.889240 0.733386 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6072(2) 0.8232(2) 0.83123(16) 0.0246(6) Uani 1 1 d . . . . .
H17 H 0.670414 0.807065 0.855225 0.029 Uiso 1 1 calc R U . . .
C52 C 0.3608(2) 0.0898(2) 0.95439(17) 0.0268(7) Uani 1 1 d . . . . .
H52A H 0.396512 0.155826 0.961407 0.040 Uiso 1 1 calc R U . . .
H52B H 0.408134 0.040944 0.938719 0.040 Uiso 1 1 calc R U . . .
H52C H 0.335079 0.072836 1.001765 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2067(2) -0.0115(2) 0.87843(16) 0.0268(7) Uani 1 1 d . . . . .
H51A H 0.174050 -0.026455 0.923664 0.040 Uiso 1 1 calc R U . . .
H51B H 0.251817 -0.063760 0.865632 0.040 Uiso 1 1 calc R U . . .
H51C H 0.154165 -0.007866 0.836680 0.040 Uiso 1 1 calc R U . . .
C45 C 0.0185(2) 0.2474(2) 1.08255(16) 0.0290(7) Uani 1 1 d . . . . .
H45 H -0.023660 0.268476 1.120178 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6319(2) 0.2470(2) 0.92911(16) 0.0265(7) Uani 1 1 d . . . . .
H34 H 0.560075 0.266107 0.919220 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8422(2) 0.1438(2) 0.8946(2) 0.0346(8) Uani 1 1 d . . . . .
H33 H 0.842043 0.157818 0.947236 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7061(3) 0.2358(3) 0.6075(2) 0.0396(8) Uani 1 1 d . . . . .
H38A H 0.709399 0.303831 0.630627 0.059 Uiso 1 1 calc R U . . .
H38B H 0.679713 0.234691 0.554545 0.059 Uiso 1 1 calc R U . . .
H38C H 0.774639 0.211212 0.610883 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2436(3) 0.2314(2) 0.41825(17) 0.0343(8) Uani 1 1 d . . . . .
C49 C -0.0318(2) 0.4007(2) 0.85546(18) 0.0328(7) Uani 1 1 d . . . . .
H49A H -0.059609 0.338105 0.828228 0.049 Uiso 1 1 calc R U . . .
H49B H -0.051649 0.456125 0.826614 0.049 Uiso 1 1 calc R U . . .
H49C H -0.058854 0.407327 0.904642 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8437(2) 0.1001(2) 0.7341(2) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.844450 0.085487 0.681516 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2569(3) 0.7010(3) 0.63469(18) 0.0396(8) Uani 1 1 d . . . . .
H22A H 0.277991 0.771572 0.635079 0.059 Uiso 1 1 calc R U . . .
H22B H 0.185793 0.689181 0.613261 0.059 Uiso 1 1 calc R U . . .
H22C H 0.300824 0.662100 0.604216 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0628(3) 0.1643(2) 0.40673(18) 0.0362(8) Uani 1 1 d . . . . .
H7 H 0.002947 0.143582 0.428816 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1091(3) 0.1953(3) 0.58950(18) 0.0354(8) Uani 1 1 d . . . . .
H8 H 0.147419 0.218133 0.639066 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6178(3) 0.6159(2) 0.93139(16) 0.0321(7) Uani 1 1 d . . . . .
H25A H 0.644566 0.685251 0.939429 0.048 Uiso 1 1 calc R U . . .
H25B H 0.666412 0.573740 0.955721 0.048 Uiso 1 1 calc R U . . .
H25C H 0.552283 0.608343 0.953006 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9250(3) 0.0999(2) 0.8629(2) 0.0426(10) Uani 1 1 d . . . . .
H32 H 0.981604 0.084114 0.895270 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1937(3) 0.7211(3) 0.7672(2) 0.0366(8) Uani 1 1 d . . . . .
H23A H 0.207819 0.702797 0.818695 0.055 Uiso 1 1 calc R U . . .
H23B H 0.122783 0.699943 0.748956 0.055 Uiso 1 1 calc R U . . .
H23C H 0.204276 0.793100 0.766234 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4281(3) 0.2973(3) 0.47060(18) 0.0362(8) Uani 1 1 d . . . . .
H11 H 0.460975 0.317247 0.522404 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6298(3) 0.1662(2) 0.98570(19) 0.0378(8) Uani 1 1 d . . . . .
H36A H 0.595557 0.104754 0.960779 0.057 Uiso 1 1 calc R U . . .
H36B H 0.592741 0.188622 1.028177 0.057 Uiso 1 1 calc R U . . .
H36C H 0.699950 0.154162 1.003956 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6216(3) 0.0586(2) 0.61559(19) 0.0367(8) Uani 1 1 d . . . . .
H39A H 0.688028 0.029671 0.619824 0.055 Uiso 1 1 calc R U . . .
H39B H 0.595288 0.055915 0.562577 0.055 Uiso 1 1 calc R U . . .
H39C H 0.573633 0.021103 0.643322 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9257(3) 0.0791(2) 0.7852(2) 0.0433(9) Uani 1 1 d . . . . .
H31 H 0.983037 0.050056 0.766432 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0664(3) 0.1581(3) 0.3281(2) 0.0514(11) Uani 1 1 d . . . . .
H6 H 0.006202 0.137284 0.296388 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6974(3) 0.3424(2) 0.9611(2) 0.0400(9) Uani 1 1 d . . . . .
H35A H 0.768120 0.326220 0.973147 0.060 Uiso 1 1 calc R U . . .
H35B H 0.669982 0.369768 1.006739 0.060 Uiso 1 1 calc R U . . .
H35C H 0.695343 0.391357 0.923624 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4394(3) 0.3870(3) 0.4253(2) 0.0502(10) Uani 1 1 d . . . . .
H12A H 0.416666 0.367773 0.372381 0.075 Uiso 1 1 calc R U . . .
H12B H 0.511178 0.412110 0.429808 0.075 Uiso 1 1 calc R U . . .
H12C H 0.397613 0.438855 0.444449 0.075 Uiso 1 1 calc R U . . .
C10 C 0.0908(3) 0.0827(3) 0.5881(2) 0.0548(11) Uani 1 1 d . . . . .
H10A H 0.049281 0.057708 0.541701 0.082 Uiso 1 1 calc R U . . .
H10B H 0.054927 0.065928 0.631485 0.082 Uiso 1 1 calc R U . . .
H10C H 0.156528 0.052412 0.590111 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2489(3) 0.2186(3) 0.33937(19) 0.0503(10) Uani 1 1 d . . . . .
H4 H 0.310402 0.233701 0.317429 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4840(3) 0.2079(3) 0.4391(2) 0.0503(10) Uani 1 1 d . . . . .
H13A H 0.472537 0.151566 0.469091 0.075 Uiso 1 1 calc R U . . .
H13B H 0.557423 0.226353 0.441425 0.075 Uiso 1 1 calc R U . . .
H13C H 0.457515 0.189543 0.386749 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0096(3) 0.2515(3) 0.5843(2) 0.0581(11) Uani 1 1 d . . . . .
H9A H 0.027036 0.322401 0.581811 0.087 Uiso 1 1 calc R U . . .
H9B H -0.026933 0.241713 0.628733 0.087 Uiso 1 1 calc R U . . .
H9C H -0.034023 0.225827 0.539038 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1584(4) 0.1824(3) 0.2951(2) 0.0638(13) Uani 1 1 d . . . . .
H5 H 0.158869 0.174042 0.242077 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co3 Co2 2.6589(5) . ?
Co3 Co4 2.6332(5) . ?
Co3 Co1 2.6353(5) . ?
Co3 S3 2.2342(7) . ?
Co3 S1 2.2375(7) . ?
Co3 S4 2.2457(7) . ?
Co3 C27 1.949(3) . ?
Co2 Co4 2.6642(5) . ?
Co2 Co1 2.6527(5) . ?
Co2 S1 2.2236(8) . ?
Co2 S2 2.2336(8) . ?
Co2 S4 2.2312(7) . ?
Co2 C14 1.956(3) . ?
Co4 Co1 2.6410(5) . ?
Co4 S3 2.2496(7) . ?
Co4 S2 2.2486(7) . ?
Co4 S4 2.2224(7) . ?
Co4 C40 1.951(3) . ?
Co1 S3 2.2268(7) . ?
Co1 S1 2.2308(8) . ?
Co1 S2 2.2292(8) . ?
Co1 C1 1.948(3) . ?
N7 C40 1.365(3) . ?
N7 C41 1.384(3) . ?
N7 C47 1.474(3) . ?
N3 C14 1.371(3) . ?
N3 C15 1.392(3) . ?
N3 C21 1.471(3) . ?
N4 C14 1.366(3) . ?
N4 C24 1.473(3) . ?
N4 C16 1.396(3) . ?
N8 C40 1.366(3) . ?
N8 C42 1.391(3) . ?
N8 C50 1.469(3) . ?
N6 C27 1.370(4) . ?
N6 C37 1.467(4) . ?
N6 C29 1.392(4) . ?
N5 C27 1.367(3) . ?
N5 C28 1.390(4) . ?
N5 C34 1.474(4) . ?
N1 C1 1.360(4) . ?
N1 C2 1.388(4) . ?
N1 C8 1.472(4) . ?
N2 C1 1.359(4) . ?
N2 C3 1.390(4) . ?
N2 C11 1.479(4) . ?
C24 H24 0.9800 . ?
C24 C26 1.516(4) . ?
C24 C25 1.520(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.395(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.514(4) . ?
C21 C23 1.518(4) . ?
C16 C17 1.391(4) . ?
C42 C41 1.398(4) . ?
C42 C43 1.389(4) . ?
C41 C46 1.391(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(4) . ?
C47 H47 0.9800 . ?
C47 C48 1.516(4) . ?
C47 C49 1.515(4) . ?
C50 H50 0.9800 . ?
C50 C52 1.517(4) . ?
C50 C51 1.520(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.394(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.389(4) . ?
C19 C20 1.389(4) . ?
C37 H37 0.9800 . ?
C37 C38 1.519(4) . ?
C37 C39 1.528(4) . ?
C29 C30 1.394(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.382(4) . ?
C2 C3 1.391(5) . ?
C2 C7 1.398(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(4) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C45 H45 0.9300 . ?
C34 H34 0.9800 . ?
C34 C36 1.518(4) . ?
C34 C35 1.521(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C3 C4 1.392(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.383(5) . ?
C8 H8 0.9800 . ?
C8 C10 1.498(5) . ?
C8 C9 1.524(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.373(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.489(5) . ?
C11 C13 1.521(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C31 H31 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.398(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5 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
Co4 Co3 Co2 60.452(14) . . ?
Co4 Co3 Co1 60.169(13) . . ?
Co1 Co3 Co2 60.137(13) . . ?
S3 Co3 Co2 102.25(2) . . ?
S3 Co3 Co4 54.31(2) . . ?
S3 Co3 Co1 53.66(2) . . ?
S3 Co3 S1 104.90(3) . . ?
S3 Co3 S4 105.60(3) . . ?
S1 Co3 Co2 53.18(2) . . ?
S1 Co3 Co4 101.62(2) . . ?
S1 Co3 Co1 53.74(2) . . ?
S1 Co3 S4 104.19(3) . . ?
S4 Co3 Co2 53.31(2) . . ?
S4 Co3 Co4 53.48(2) . . ?
S4 Co3 Co1 101.20(2) . . ?
C27 Co3 Co2 145.80(8) . . ?
C27 Co3 Co4 147.72(8) . . ?
C27 Co3 Co1 139.69(8) . . ?
C27 Co3 S3 111.49(8) . . ?
C27 Co3 S1 110.43(9) . . ?
C27 Co3 S4 119.09(8) . . ?
Co3 Co2 Co4 59.296(13) . . ?
Co1 Co2 Co3 59.491(13) . . ?
Co1 Co2 Co4 59.566(13) . . ?
S1 Co2 Co3 53.66(2) . . ?
S1 Co2 Co4 101.05(2) . . ?
S1 Co2 Co1 53.58(2) . . ?
S1 Co2 S2 104.58(3) . . ?
S1 Co2 S4 105.12(3) . . ?
S2 Co2 Co3 100.98(2) . . ?
S2 Co2 Co4 53.79(2) . . ?
S2 Co2 Co1 53.45(2) . . ?
S4 Co2 Co3 53.81(2) . . ?
S4 Co2 Co4 53.11(2) . . ?
S4 Co2 Co1 101.06(2) . . ?
S4 Co2 S2 104.40(3) . . ?
C14 Co2 Co3 138.74(8) . . ?
C14 Co2 Co4 151.32(8) . . ?
C14 Co2 Co1 144.14(8) . . ?
C14 Co2 S1 107.39(8) . . ?
C14 Co2 S2 120.06(8) . . ?
C14 Co2 S4 114.00(8) . . ?
Co3 Co4 Co2 60.253(13) . . ?
Co3 Co4 Co1 59.956(13) . . ?
Co1 Co4 Co2 60.000(13) . . ?
S3 Co4 Co3 53.77(2) . . ?
S3 Co4 Co2 101.66(2) . . ?
S3 Co4 Co1 53.45(2) . . ?
S2 Co4 Co3 101.35(2) . . ?
S2 Co4 Co2 53.27(2) . . ?
S2 Co4 Co1 53.52(2) . . ?
S2 Co4 S3 104.56(3) . . ?
S4 Co4 Co3 54.30(2) . . ?
S4 Co4 Co2 53.41(2) . . ?
S4 Co4 Co1 101.66(2) . . ?
S4 Co4 S3 105.87(3) . . ?
S4 Co4 S2 104.19(3) . . ?
C40 Co4 Co3 136.92(8) . . ?
C40 Co4 Co2 137.52(7) . . ?
C40 Co4 Co1 157.28(8) . . ?
C40 Co4 S3 119.13(8) . . ?
C40 Co4 S2 120.09(8) . . ?
C40 Co4 S4 101.06(8) . . ?
Co3 Co1 Co2 60.373(13) . . ?
Co3 Co1 Co4 59.875(13) . . ?
Co4 Co1 Co2 60.434(13) . . ?
S3 Co1 Co3 53.92(2) . . ?
S3 Co1 Co2 102.65(2) . . ?
S3 Co1 Co4 54.24(2) . . ?
S3 Co1 S1 105.37(3) . . ?
S3 Co1 S2 105.98(3) . . ?
S1 Co1 Co3 53.98(2) . . ?
S1 Co1 Co2 53.33(2) . . ?
S1 Co1 Co4 101.56(2) . . ?
S2 Co1 Co3 101.82(2) . . ?
S2 Co1 Co2 53.61(2) . . ?
S2 Co1 Co4 54.20(2) . . ?
S2 Co1 S1 104.49(3) . . ?
C1 Co1 Co3 150.34(8) . . ?
C1 Co1 Co2 147.39(8) . . ?
C1 Co1 Co4 133.16(8) . . ?
C1 Co1 S3 108.09(8) . . ?
C1 Co1 S1 125.25(9) . . ?
C1 Co1 S2 106.28(8) . . ?
Co3 S3 Co4 71.93(2) . . ?
Co1 S3 Co3 72.42(2) . . ?
Co1 S3 Co4 72.31(2) . . ?
Co2 S1 Co3 73.17(2) . . ?
Co2 S1 Co1 73.10(2) . . ?
Co1 S1 Co3 72.28(2) . . ?
Co2 S2 Co4 72.94(2) . . ?
Co1 S2 Co2 72.94(2) . . ?
Co1 S2 Co4 72.28(2) . . ?
Co2 S4 Co3 72.87(2) . . ?
Co4 S4 Co3 72.22(2) . . ?
Co4 S4 Co2 73.48(2) . . ?
C40 N7 C41 111.2(2) . . ?
C40 N7 C47 122.3(2) . . ?
C41 N7 C47 126.5(2) . . ?
C14 N3 C15 110.8(2) . . ?
C14 N3 C21 122.9(2) . . ?
C15 N3 C21 126.2(2) . . ?
C14 N4 C24 123.4(2) . . ?
C14 N4 C16 111.0(2) . . ?
C16 N4 C24 125.5(2) . . ?
C40 N8 C42 111.0(2) . . ?
C40 N8 C50 123.1(2) . . ?
C42 N8 C50 125.9(2) . . ?
C27 N6 C37 123.6(2) . . ?
C27 N6 C29 110.7(2) . . ?
C29 N6 C37 125.6(2) . . ?
C27 N5 C28 110.7(2) . . ?
C27 N5 C34 123.2(2) . . ?
C28 N5 C34 126.0(2) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C8 123.0(2) . . ?
C2 N1 C8 126.1(2) . . ?
N3 C14 Co2 128.99(19) . . ?
N4 C14 Co2 125.31(19) . . ?
N4 C14 N3 105.5(2) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C11 123.6(2) . . ?
C3 N2 C11 125.7(3) . . ?
N7 C40 Co4 126.16(19) . . ?
N7 C40 N8 105.4(2) . . ?
N8 C40 Co4 126.3(2) . . ?
N1 C1 Co1 125.2(2) . . ?
N2 C1 Co1 128.8(2) . . ?
N2 C1 N1 106.0(2) . . ?
N4 C24 H24 106.8 . . ?
N4 C24 C26 111.9(2) . . ?
N4 C24 C25 110.4(2) . . ?
C26 C24 H24 106.8 . . ?
C26 C24 C25 113.5(2) . . ?
C25 C24 H24 106.8 . . ?
N3 C15 C16 106.5(2) . . ?
N3 C15 C20 132.8(3) . . ?
C16 C15 C20 120.6(3) . . ?
N3 C21 H21 106.5 . . ?
N3 C21 C22 112.2(2) . . ?
N3 C21 C23 111.1(2) . . ?
C22 C21 H21 106.5 . . ?
C22 C21 C23 113.4(3) . . ?
C23 C21 H21 106.5 . . ?
C15 C16 N4 106.2(2) . . ?
C17 C16 N4 132.5(3) . . ?
C17 C16 C15 121.4(2) . . ?
N6 C27 Co3 124.99(19) . . ?
N5 C27 Co3 129.3(2) . . ?
N5 C27 N6 105.6(2) . . ?
N8 C42 C41 106.1(2) . . ?
C43 C42 N8 132.9(3) . . ?
C43 C42 C41 121.0(3) . . ?
N7 C41 C42 106.3(2) . . ?
N7 C41 C46 133.0(3) . . ?
C46 C41 C42 120.7(3) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 H43 121.1 . . ?
N7 C47 H47 106.6 . . ?
N7 C47 C48 109.3(2) . . ?
N7 C47 C49 112.3(2) . . ?
C48 C47 H47 106.6 . . ?
C49 C47 H47 106.6 . . ?
C49 C47 C48 114.9(2) . . ?
N8 C50 H50 106.8 . . ?
N8 C50 C52 111.0(2) . . ?
N8 C50 C51 111.1(2) . . ?
C52 C50 H50 106.8 . . ?
C52 C50 C51 113.9(2) . . ?
C51 C50 H50 106.8 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
N5 C28 C29 106.6(2) . . ?
N5 C28 C33 132.4(3) . . ?
C29 C28 C33 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
N6 C37 H37 106.8 . . ?
N6 C37 C38 110.9(3) . . ?
N6 C37 C39 111.3(2) . . ?
C38 C37 H37 106.8 . . ?
C38 C37 C39 113.8(3) . . ?
C39 C37 H37 106.8 . . ?
N6 C29 C28 106.3(3) . . ?
N6 C29 C30 132.3(3) . . ?
C28 C29 C30 121.4(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C46 H46 121.0 . . ?
C45 C46 C41 118.0(3) . . ?
C45 C46 H46 121.0 . . ?
N1 C2 C3 106.0(2) . . ?
N1 C2 C7 132.5(3) . . ?
C3 C2 C7 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C15 C20 H20 121.1 . . ?
C19 C20 C15 117.8(3) . . ?
C19 C20 H20 121.1 . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 H17 121.2 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
N5 C34 H34 107.0 . . ?
N5 C34 C36 112.5(2) . . ?
N5 C34 C35 110.4(3) . . ?
C36 C34 H34 107.0 . . ?
C36 C34 C35 112.6(3) . . ?
C35 C34 H34 107.0 . . ?
C28 C33 H33 121.6 . . ?
C32 C33 C28 116.9(3) . . ?
C32 C33 H33 121.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C3 C2 106.6(3) . . ?
N2 C3 C4 131.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C29 C30 H30 121.6 . . ?
C31 C30 C29 116.8(3) . . ?
C31 C30 H30 121.6 . . ?
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 . . ?
C2 C7 H7 121.7 . . ?
C6 C7 C2 116.7(3) . . ?
C6 C7 H7 121.7 . . ?
N1 C8 H8 106.8 . . ?
N1 C8 C10 109.9(3) . . ?
N1 C8 C9 112.0(3) . . ?
C10 C8 H8 106.8 . . ?
C10 C8 C9 114.1(3) . . ?
C9 C8 H8 106.8 . . ?
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 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.9(3) . . ?
C31 C32 H32 119.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C11 H11 107.0 . . ?
N2 C11 C12 111.8(3) . . ?
N2 C11 C13 110.9(3) . . ?
C12 C11 H11 107.0 . . ?
C12 C11 C13 112.7(3) . . ?
C13 C11 H11 107.0 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 H4 121.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 C41 C46 C45 177.6(3) . . . . ?
N3 C15 C16 N4 -0.8(3) . . . . ?
N3 C15 C16 C17 179.2(2) . . . . ?
N3 C15 C20 C19 -179.5(3) . . . . ?
N4 C16 C17 C18 179.9(3) . . . . ?
N8 C42 C41 N7 1.0(3) . . . . ?
N8 C42 C41 C46 -179.3(2) . . . . ?
N8 C42 C43 C44 -178.7(3) . . . . ?
N6 C29 C30 C31 179.2(3) . . . . ?
N5 C28 C29 N6 0.4(3) . . . . ?
N5 C28 C29 C30 179.7(3) . . . . ?
N5 C28 C33 C32 -179.8(3) . . . . ?
N1 C2 C3 N2 -1.2(3) . . . . ?
N1 C2 C3 C4 176.8(3) . . . . ?
N1 C2 C7 C6 179.0(3) . . . . ?
C14 N3 C15 C16 0.2(3) . . . . ?
C14 N3 C15 C20 178.9(3) . . . . ?
C14 N3 C21 C22 -117.4(3) . . . . ?
C14 N3 C21 C23 114.4(3) . . . . ?
C14 N4 C24 C26 117.6(3) . . . . ?
C14 N4 C24 C25 -114.9(3) . . . . ?
C14 N4 C16 C15 1.1(3) . . . . ?
C14 N4 C16 C17 -178.9(3) . . . . ?
N2 C3 C4 C5 -178.6(4) . . . . ?
C40 N7 C41 C42 -2.7(3) . . . . ?
C40 N7 C41 C46 177.7(3) . . . . ?
C40 N7 C47 C48 -104.8(3) . . . . ?
C40 N7 C47 C49 126.5(3) . . . . ?
C40 N8 C42 C41 0.9(3) . . . . ?
C40 N8 C42 C43 178.7(3) . . . . ?
C40 N8 C50 C52 115.3(3) . . . . ?
C40 N8 C50 C51 -116.9(3) . . . . ?
C1 N1 C2 C3 2.2(3) . . . . ?
C1 N1 C2 C7 -178.5(3) . . . . ?
C1 N1 C8 C10 -111.4(3) . . . . ?
C1 N1 C8 C9 120.7(3) . . . . ?
C1 N2 C3 C2 -0.1(4) . . . . ?
C1 N2 C3 C4 -177.9(4) . . . . ?
C1 N2 C11 C12 -121.6(3) . . . . ?
C1 N2 C11 C13 111.8(3) . . . . ?
C24 N4 C14 Co2 -8.7(4) . . . . ?
C24 N4 C14 N3 175.7(2) . . . . ?
C24 N4 C16 C15 -175.5(2) . . . . ?
C24 N4 C16 C17 4.6(5) . . . . ?
C15 N3 C14 Co2 -174.9(2) . . . . ?
C15 N3 C14 N4 0.4(3) . . . . ?
C15 N3 C21 C22 66.8(4) . . . . ?
C15 N3 C21 C23 -61.3(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C21 N3 C14 Co2 8.7(4) . . . . ?
C21 N3 C14 N4 -175.9(2) . . . . ?
C21 N3 C15 C16 176.4(2) . . . . ?
C21 N3 C15 C20 -4.9(5) . . . . ?
C16 N4 C14 Co2 174.65(19) . . . . ?
C16 N4 C14 N3 -0.9(3) . . . . ?
C16 N4 C24 C26 -66.2(3) . . . . ?
C16 N4 C24 C25 61.3(3) . . . . ?
C16 C15 C20 C19 -0.9(4) . . . . ?
C27 N6 C37 C38 112.9(3) . . . . ?
C27 N6 C37 C39 -119.4(3) . . . . ?
C27 N6 C29 C28 1.1(3) . . . . ?
C27 N6 C29 C30 -178.1(3) . . . . ?
C27 N5 C28 C29 -1.7(3) . . . . ?
C27 N5 C28 C33 178.4(3) . . . . ?
C27 N5 C34 C36 126.9(3) . . . . ?
C27 N5 C34 C35 -106.3(3) . . . . ?
C42 N8 C40 Co4 161.56(18) . . . . ?
C42 N8 C40 N7 -2.5(3) . . . . ?
C42 N8 C50 C52 -63.3(3) . . . . ?
C42 N8 C50 C51 64.5(3) . . . . ?
C42 C41 C46 C45 -2.0(4) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C41 N7 C40 Co4 -160.90(19) . . . . ?
C41 N7 C40 N8 3.2(3) . . . . ?
C41 N7 C47 C48 72.9(3) . . . . ?
C41 N7 C47 C49 -55.8(3) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C41 C46 C45 C44 0.1(4) . . . . ?
C43 C42 C41 N7 -177.1(2) . . . . ?
C43 C42 C41 C46 2.6(4) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C47 N7 C40 Co4 17.1(4) . . . . ?
C47 N7 C40 N8 -178.8(2) . . . . ?
C47 N7 C41 C42 179.4(2) . . . . ?
C47 N7 C41 C46 -0.2(5) . . . . ?
C50 N8 C40 Co4 -17.3(3) . . . . ?
C50 N8 C40 N7 178.6(2) . . . . ?
C50 N8 C42 C41 179.7(2) . . . . ?
C50 N8 C42 C43 -2.5(5) . . . . ?
C28 N5 C27 Co3 -174.4(2) . . . . ?
C28 N5 C27 N6 2.4(3) . . . . ?
C28 N5 C34 C36 -56.7(4) . . . . ?
C28 N5 C34 C35 70.1(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C28 C33 C32 C31 0.0(5) . . . . ?
C19 C18 C17 C16 0.4(4) . . . . ?
C37 N6 C27 Co3 -3.5(4) . . . . ?
C37 N6 C27 N5 179.5(2) . . . . ?
C37 N6 C29 C28 179.4(2) . . . . ?
C37 N6 C29 C30 0.3(5) . . . . ?
C29 N6 C27 Co3 174.9(2) . . . . ?
C29 N6 C27 N5 -2.1(3) . . . . ?
C29 N6 C37 C38 -65.3(4) . . . . ?
C29 N6 C37 C39 62.4(4) . . . . ?
C29 C28 C33 C32 0.4(4) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C2 N1 C1 Co1 177.27(19) . . . . ?
C2 N1 C1 N2 -2.3(3) . . . . ?
C2 N1 C8 C10 65.1(4) . . . . ?
C2 N1 C8 C9 -62.8(4) . . . . ?
C2 C3 C4 C5 3.9(6) . . . . ?
C2 C7 C6 C5 4.6(5) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C20 C15 C16 N4 -179.7(2) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C20 C19 C18 C17 -1.1(5) . . . . ?
C34 N5 C27 Co3 2.4(4) . . . . ?
C34 N5 C27 N6 179.2(2) . . . . ?
C34 N5 C28 C29 -178.5(2) . . . . ?
C34 N5 C28 C33 1.7(5) . . . . ?
C33 C28 C29 N6 -179.8(3) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C33 C32 C31 C30 -0.4(5) . . . . ?
C3 N2 C1 Co1 -178.0(2) . . . . ?
C3 N2 C1 N1 1.4(3) . . . . ?
C3 N2 C11 C12 64.8(4) . . . . ?
C3 N2 C11 C13 -61.8(4) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C7 C2 C3 N2 179.4(3) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
C7 C6 C5 C4 -3.3(7) . . . . ?
C8 N1 C1 Co1 -5.8(4) . . . . ?
C8 N1 C1 N2 174.7(3) . . . . ?
C8 N1 C2 C3 -174.7(3) . . . . ?
C8 N1 C2 C7 4.6(5) . . . . ?
C11 N2 C1 Co1 7.5(4) . . . . ?
C11 N2 C1 N1 -173.0(3) . . . . ?
C11 N2 C3 C2 174.2(3) . . . . ?
C11 N2 C3 C4 -3.6(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 45 electrons were 
found in a volume of 445Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C4H10O] per Asymmetric Unit 
which account for 42 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 299.2 44.5 '1 Et2O'
2 0.253 -0.049 0.568 72.5 0.0 ?
3 0.747 0.049 0.432 72.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-12-17
_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# 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_ac_cb_c20h30n4_cu
_audit_block_doi                 10.5517/ccdc.csd.cc29hh1c
_database_code_depnum_ccdc_archive 'CCDC 2130042'
loop_
_audit_author_name
_audit_author_address
'Mitchell Anstey'
;Davidson College
United States of America
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 N4'
_chemical_formula_sum            'C20 H30 N4'
_chemical_formula_weight         326.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 N4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7820(3)
_cell_length_b                   9.2791(3)
_cell_length_c                   11.5020(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.287(3)
_cell_angle_gamma                90
_cell_volume                     934.66(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2227
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      66.7120
_cell_measurement_theta_min      5.0360
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8721
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.861
_diffrn_reflns_theta_max         66.861
_diffrn_reflns_theta_min         5.050
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1366199000
_diffrn_orient_matrix_UB_12      0.1038656000
_diffrn_orient_matrix_UB_13      -0.0029040000
_diffrn_orient_matrix_UB_21      0.0349886000
_diffrn_orient_matrix_UB_22      -0.0601553000
_diffrn_orient_matrix_UB_23      -0.1199312000
_diffrn_orient_matrix_UB_31      -0.1049027000
_diffrn_orient_matrix_UB_32      0.1147596000
_diffrn_orient_matrix_UB_33      -0.0605864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1302
_reflns_number_total             1655
_reflns_odcompleteness_completeness 97.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.052
_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)+(0.0439P)²+0.2319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_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
N1 N 0.36058(13) 0.53093(13) 0.70329(11) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.26844(14) 0.35693(14) 0.59715(12) 0.0300(3) Uani 1 1 d . . . . .
C2 C 0.44204(16) 0.53227(16) 0.60335(13) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.56225(16) 0.61821(16) 0.57222(13) 0.0271(3) Uani 1 1 d . . . . .
H4 H 0.602025 0.693589 0.618329 0.033 Uiso 1 1 calc R U . . .
C3 C 0.61771(16) 0.58140(15) 0.46600(14) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.38138(17) 0.64146(16) 0.79500(14) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.490509 0.664183 0.805716 0.036 Uiso 1 1 calc R U . . .
C6 C 0.29697(19) 0.77849(17) 0.75719(15) 0.0346(4) Uani 1 1 d . . . . .
H6A H 0.335179 0.813694 0.686481 0.052 Uiso 1 1 calc R U . . .
H6B H 0.312532 0.850078 0.817165 0.052 Uiso 1 1 calc R U . . .
H6C H 0.189854 0.758312 0.744046 0.052 Uiso 1 1 calc R U . . .
C8 C 0.16788(18) 0.23926(17) 0.55096(15) 0.0354(4) Uani 1 1 d . . . . .
H8 H 0.220650 0.188550 0.490959 0.042 Uiso 1 1 calc R U . . .
C1 C 0.25242(17) 0.42517(17) 0.70063(15) 0.0325(4) Uani 1 1 d . . . . .
C7 C 0.33174(19) 0.58574(18) 0.90941(14) 0.0360(4) Uani 1 1 d . . . . .
H7A H 0.224548 0.564186 0.901433 0.054 Uiso 1 1 calc R U . . .
H7B H 0.351116 0.657699 0.968647 0.054 Uiso 1 1 calc R U . . .
H7C H 0.387943 0.499886 0.930979 0.054 Uiso 1 1 calc R U . . .
C10 C 0.13905(19) 0.13249(18) 0.64556(17) 0.0415(4) Uani 1 1 d . . . . .
H10A H 0.234528 0.093450 0.677269 0.062 Uiso 1 1 calc R U . . .
H10B H 0.075457 0.055947 0.613487 0.062 Uiso 1 1 calc R U . . .
H10C H 0.088802 0.180043 0.706175 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0210(2) 0.3003(2) 0.49384(17) 0.0447(5) Uani 1 1 d . . . . .
H9A H -0.034849 0.347433 0.551572 0.067 Uiso 1 1 calc R U . . .
H9B H -0.039574 0.223642 0.458619 0.067 Uiso 1 1 calc R U . . .
H9C H 0.044366 0.368671 0.435076 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.399(2) . ?
N1 C5 1.473(2) . ?
N1 C1 1.364(2) . ?
N2 C3 1.4012(19) 3_666 ?
N2 C8 1.478(2) . ?
N2 C1 1.365(2) . ?
C2 C4 1.391(2) . ?
C2 C3 1.401(2) 3_666 ?
C4 H4 0.9300 . ?
C4 C3 1.391(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.519(2) . ?
C5 C7 1.508(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C10 1.507(2) . ?
C8 C9 1.513(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C2 N1 C5 122.60(12) . . ?
C1 N1 C2 112.70(12) . . ?
C1 N1 C5 124.46(12) . . ?
C3 N2 C8 123.08(13) 3_666 . ?
C1 N2 C3 112.75(12) . 3_666 ?
C1 N2 C8 123.95(13) . . ?
N1 C2 C3 105.58(12) . 3_666 ?
C4 C2 N1 131.40(14) . . ?
C4 C2 C3 122.97(14) . 3_666 ?
C2 C4 H4 123.0 . . ?
C2 C4 C3 114.06(14) . . ?
C3 C4 H4 123.0 . . ?
C2 C3 N2 105.29(13) 3_666 3_666 ?
C4 C3 N2 131.70(14) . 3_666 ?
C4 C3 C2 122.97(13) . 3_666 ?
N1 C5 H5 107.9 . . ?
N1 C5 C6 110.26(13) . . ?
N1 C5 C7 110.96(12) . . ?
C6 C5 H5 107.9 . . ?
C7 C5 H5 107.9 . . ?
C7 C5 C6 111.71(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C8 H8 107.9 . . ?
N2 C8 C10 110.76(14) . . ?
N2 C8 C9 110.27(13) . . ?
C10 C8 H8 107.9 . . ?
C10 C8 C9 112.09(14) . . ?
C9 C8 H8 107.9 . . ?
N1 C1 N2 103.67(13) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C4 C3 177.21(15) . . . . ?
C2 N1 C5 C6 78.28(17) . . . . ?
C2 N1 C5 C7 -157.41(14) . . . . ?
C2 N1 C1 N2 1.04(17) . . . . ?
C2 C4 C3 N2 177.34(15) . . . 3_666 ?
C2 C4 C3 C2 -0.1(2) . . . 3_666 ?
C3 N2 C8 C10 141.63(15) 3_666 . . . ?
C3 N2 C8 C9 -93.71(17) 3_666 . . . ?
C3 N2 C1 N1 -0.93(17) 3_666 . . . ?
C3 C2 C4 C3 0.1(2) 3_666 . . . ?
C5 N1 C2 C4 7.2(2) . . . . ?
C5 N1 C2 C3 -175.32(13) . . . 3_666 ?
C5 N1 C1 N2 175.46(13) . . . . ?
C8 N2 C1 N1 -175.67(14) . . . . ?
C1 N1 C2 C4 -178.25(15) . . . . ?
C1 N1 C2 C3 -0.77(17) . . . 3_666 ?
C1 N1 C5 C6 -95.62(17) . . . . ?
C1 N1 C5 C7 28.7(2) . . . . ?
C1 N2 C8 C10 -44.2(2) . . . . ?
C1 N2 C8 C9 80.49(19) . . . . ?

_olex2_date_sample_data_collection 2021-02-22
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details ?
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.839
