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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_co_mst_oh2
_database_code_depnum_ccdc_archive 'CCDC 1851168'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
kelsey.schulte@chem.tamu.edu
dunbar@chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H47 Co N4 O7 S3, C H2 Cl2, H2 O, C4 H12 N'
_chemical_formula_sum            'C38 H63 Cl2 Co N5 O8 S3'
_chemical_formula_weight         943.94
_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'
Cl Cl 0.3639 0.7018 '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      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                   8.8767(7)
_cell_length_b                   14.5893(11)
_cell_length_c                   19.0022(14)
_cell_angle_alpha                107.139(2)
_cell_angle_beta                 97.232(2)
_cell_angle_gamma                101.356(2)
_cell_volume                     2260.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.79
_cell_measurement_theta_min      4.71
_shelx_estimated_absorpt_T_max   0.292
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1305 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.6746. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.282
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26923
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.031
_diffrn_reflns_theta_min         2.481
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7577
_reflns_number_total             7962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.078
_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)+(0.0470P)²+4.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1250
_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, All O(H,H) groups
2. Restrained distances
 Cl2A-C38A \\sim Cl1-C38 \\sim Cl2-C38 \\sim Cl1A-C38A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl1A \\sim Cl1 \\sim C38A \\sim C38 \\sim Cl2: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl2A)=Sof(Cl1A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(1)
5.a Free rotating group:
 O8(H8D,H8E)
5.b Rotating group:
 O7(H7A,H7B)
5.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C1(H1A,H1B), C2(H2A,H2B), C12(H12A,H12B),
 C13(H13A,H13B), C38(H38A,H38B), C38A(H38C,H38D)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C17(H17), C31(H31), C28(H28), C20(H20)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C33(H33A,H33B,H33C), C16(H16A,H16B,H16C), C11(H11A,H11B,
 H11C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C35(H35A,
 H35B,H35C), C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84133(5) 0.73667(3) 0.31255(3) 0.01644(13) Uani 1 1 d . . . . .
S2 S 0.87397(9) 0.53802(5) 0.19649(4) 0.02115(17) Uani 1 1 d . . . . .
S3 S 0.94179(8) 0.87453(5) 0.20878(4) 0.02027(17) Uani 1 1 d . . . . .
N4 N 0.9776(3) 0.83134(18) 0.27358(14) 0.0191(5) Uani 1 1 d . . . . .
S1 S 0.61494(8) 0.82262(5) 0.42676(4) 0.02049(17) Uani 1 1 d . . . . .
Cl1 Cl 0.62014(17) 0.90831(12) -0.01278(7) 0.0630(4) Uani 0.851(3) 1 d D U P A
1
Cl2 Cl 0.9147(2) 0.85539(12) -0.03866(8) 0.0721(5) Uani 0.851(3) 1 d D U P A 1
O6 O 0.7720(2) 0.85407(16) 0.18487(12) 0.0239(5) Uani 1 1 d . . . . .
O7 O 0.6278(2) 0.71833(16) 0.24040(12) 0.0250(5) Uani 1 1 d . . . . .
H7A H 0.5582 0.7389 0.2661 0.037 Uiso 1 1 d GR . . . .
H7B H 0.6645 0.7630 0.2203 0.037 Uiso 1 1 d GR . . . .
O2 O 0.5003(2) 0.78424(18) 0.35653(13) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.6413(3) 0.92677(16) 0.46570(13) 0.0279(5) Uani 1 1 d . . . . .
O3 O 1.0276(3) 0.55805(16) 0.17765(13) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.7510(3) 0.55380(16) 0.14658(12) 0.0255(5) Uani 1 1 d . . . . .
O8 O 0.7992(3) 0.65283(18) 0.04260(14) 0.0337(5) Uani 1 1 d . . . . .
H8D H 0.8649 0.7106 0.0627 0.051 Uiso 1 1 d G . . . .
H8E H 0.7831 0.6262 0.0772 0.051 Uiso 1 1 d G . . . .
O5 O 1.0207(3) 0.84189(16) 0.14713(12) 0.0262(5) Uani 1 1 d . . . . .
N1 N 1.0613(3) 0.76441(18) 0.38992(14) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.7716(3) 0.79131(18) 0.41104(14) 0.0193(5) Uani 1 1 d . . . . .
N3 N 0.8694(3) 0.59626(18) 0.27992(14) 0.0205(5) Uani 1 1 d . . . . .
N5 N 0.3117(3) 0.6526(2) 0.05643(15) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.6651(4) 0.3687(2) 0.19135(17) 0.0217(6) Uani 1 1 d . . . . .
C10 C 0.4793(3) 0.6533(2) 0.45536(18) 0.0228(6) Uani 1 1 d . . . . .
C23 C 1.1677(3) 0.8528(2) 0.38396(17) 0.0194(6) Uani 1 1 d . . . . .
H23A H 1.2777 0.8550 0.4033 0.023 Uiso 1 1 calc R . . . .
H23B H 1.1427 0.9137 0.4144 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5308(3) 0.7579(2) 0.48564(17) 0.0196(6) Uani 1 1 d . . . . .
C4 C 0.5059(3) 0.8083(2) 0.55657(18) 0.0210(6) Uani 1 1 d . . . . .
C32 C 0.9364(4) 1.0569(2) 0.30284(17) 0.0227(6) Uani 1 1 d . . . . .
C24 C 1.1475(3) 0.8474(2) 0.30246(17) 0.0202(6) Uani 1 1 d . . . . .
H24A H 1.2071 0.9097 0.2981 0.024 Uiso 1 1 calc R . . . .
H24B H 1.1870 0.7921 0.2731 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3960(4) 0.6030(2) 0.49609(19) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.3627 0.5328 0.4767 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4185(3) 0.7530(2) 0.59358(18) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.3987 0.7867 0.6412 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6205(4) 0.2695(2) 0.18521(18) 0.0243(7) Uani 1 1 d . . . . .
H17 H 0.5150 0.2418 0.1864 0.029 Uiso 1 1 calc R . . . .
C1 C 1.0273(3) 0.7823(2) 0.46619(17) 0.0212(6) Uani 1 1 d . . . . .
H1A H 1.1241 0.8201 0.5038 0.025 Uiso 1 1 calc R . . . .
H1B H 0.9911 0.7182 0.4743 0.025 Uiso 1 1 calc R . . . .
C2 C 0.9022(3) 0.8396(2) 0.47652(17) 0.0230(6) Uani 1 1 d . . . . .
H2A H 0.8645 0.8396 0.5234 0.028 Uiso 1 1 calc R . . . .
H2B H 0.9457 0.9091 0.4800 0.028 Uiso 1 1 calc R . . . .
C21 C 0.9298(4) 0.3507(2) 0.18023(18) 0.0252(7) Uani 1 1 d . . . . .
C7 C 0.3602(4) 0.6518(2) 0.56366(19) 0.0260(7) Uani 1 1 d . . . . .
C26 C 1.1461(4) 1.0589(2) 0.23017(19) 0.0251(7) Uani 1 1 d . . . . .
C12 C 1.1242(3) 0.6758(2) 0.36671(17) 0.0201(6) Uani 1 1 d . . . . .
H12A H 1.1941 0.6720 0.4101 0.024 Uiso 1 1 calc R . . . .
H12B H 1.1857 0.6796 0.3272 0.024 Uiso 1 1 calc R . . . .
C13 C 0.9872(4) 0.5843(2) 0.33672(18) 0.0227(6) Uani 1 1 d . . . . .
H13A H 1.0258 0.5253 0.3139 0.027 Uiso 1 1 calc R . . . .
H13B H 0.9381 0.5740 0.3787 0.027 Uiso 1 1 calc R . . . .
C31 C 0.9911(4) 1.1589(2) 0.33583(18) 0.0261(7) Uani 1 1 d . . . . .
H31 H 0.9367 1.1935 0.3705 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5651(4) 0.9180(2) 0.59778(19) 0.0266(7) Uani 1 1 d . . . . .
H5A H 0.6770 0.9387 0.5976 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.5496 0.9325 0.6497 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.5072 0.9541 0.5728 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.7247(4) 0.2098(2) 0.17734(19) 0.0281(7) Uani 1 1 d . . . . .
C33 C 0.7969(4) 1.0066(2) 0.3282(2) 0.0287(7) Uani 1 1 d . . . . .
H33A H 0.7668 1.0559 0.3677 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.8250 0.9558 0.3477 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.7087 0.9757 0.2855 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.8213(4) 0.4093(2) 0.18820(17) 0.0211(6) Uani 1 1 d . . . . .
C29 C 1.1228(4) 1.2122(2) 0.31973(19) 0.0280(7) Uani 1 1 d . . . . .
C25 C 1.0134(3) 1.0065(2) 0.24864(17) 0.0213(6) Uani 1 1 d . . . . .
C28 C 1.1962(4) 1.1608(2) 0.2671(2) 0.0281(7) Uani 1 1 d . . . . .
H28 H 1.2856 1.1967 0.2553 0.034 Uiso 1 1 calc R . . . .
C16 C 0.5404(4) 0.4260(2) 0.20124(19) 0.0264(7) Uani 1 1 d . . . . .
H16A H 0.4945 0.4288 0.1525 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.5875 0.4934 0.2358 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.4584 0.3931 0.2219 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.5030(4) 0.5927(2) 0.3801(2) 0.0306(7) Uani 1 1 d . . . . .
H11A H 0.4405 0.6068 0.3401 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.4699 0.5221 0.3739 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.6141 0.6097 0.3774 0.046 Uiso 1 1 calc GR . . . .
C27 C 1.2399(4) 1.0139(3) 0.1743(2) 0.0339(8) Uani 1 1 d . . . . .
H27A H 1.2879 0.9674 0.1915 0.051 Uiso 1 1 calc GR . . . .
H27B H 1.3221 1.0664 0.1699 0.051 Uiso 1 1 calc GR . . . .
H27C H 1.1706 0.9788 0.1252 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.8772(4) 0.2516(2) 0.17542(19) 0.0287(7) Uani 1 1 d . . . . .
H20 H 0.9498 0.2113 0.1706 0.034 Uiso 1 1 calc R . . . .
C22 C 1.1013(4) 0.3844(3) 0.1769(2) 0.0335(8) Uani 1 1 d . . . . .
H22A H 1.1089 0.3978 0.1297 0.050 Uiso 1 1 calc GR . . . .
H22B H 1.1544 0.3322 0.1794 0.050 Uiso 1 1 calc GR . . . .
H22C H 1.1511 0.4447 0.2193 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.6731(4) 0.1028(3) 0.1728(2) 0.0385(9) Uani 1 1 d . . . . .
H19A H 0.6281 0.0992 0.2168 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.7637 0.0737 0.1719 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.5941 0.0662 0.1270 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.3446(5) 0.5795(3) 0.0943(2) 0.0423(9) Uani 1 1 d . . . . .
H35A H 0.3296 0.5145 0.0562 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.2726 0.5744 0.1288 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.4528 0.6019 0.1224 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.2583(4) 0.5959(3) 0.6032(2) 0.0375(9) Uani 1 1 d . . . . .
H8A H 0.1514 0.5702 0.5734 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.2568 0.6406 0.6528 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.3007 0.5408 0.6088 0.056 Uiso 1 1 calc GR . . . .
C30 C 1.1843(5) 1.3219(3) 0.3598(2) 0.0381(9) Uani 1 1 d . . . . .
H30A H 1.0976 1.3543 0.3588 0.057 Uiso 1 1 calc GR . . . .
H30B H 1.2628 1.3491 0.3346 0.057 Uiso 1 1 calc GR . . . .
H30C H 1.2323 1.3336 0.4120 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.4196(5) 0.6573(3) 0.0028(2) 0.0430(9) Uani 1 1 d . . . . .
H37A H 0.5283 0.6755 0.0298 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.4029 0.7071 -0.0205 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.3984 0.5925 -0.0362 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.3390(6) 0.7527(3) 0.1127(2) 0.0561(12) Uani 1 1 d . . . . .
H34A H 0.2671 0.7506 0.1477 0.084 Uiso 1 1 calc GR . . . .
H34B H 0.3205 0.7998 0.0870 0.084 Uiso 1 1 calc GR . . . .
H34C H 0.4474 0.7737 0.1406 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.1459(4) 0.6179(4) 0.0142(2) 0.0521(11) Uani 1 1 d . . . . .
H36A H 0.1308 0.5528 -0.0236 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.1233 0.6652 -0.0106 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.0750 0.6129 0.0493 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.8037(7) 0.9024(7) 0.0261(3) 0.0709(16) Uani 0.851(3) 1 d D U P A 1
H38A H 0.7905 0.8607 0.0587 0.085 Uiso 0.851(3) 1 calc R . P A 1
H38B H 0.8629 0.9699 0.0585 0.085 Uiso 0.851(3) 1 calc R . P A 1
Cl2A Cl 0.696(2) 0.8408(15) -0.0431(11) 0.146(5) Uiso 0.149(3) 1 d D U P A 2
Cl1A Cl 0.9556(19) 0.9983(14) 0.0105(11) 0.130(4) Uiso 0.149(3) 1 d D U P A 2
C38A C 0.828(5) 0.915(4) 0.0383(15) 0.092(5) Uiso 0.149(3) 1 d D U P A 2
H38C H 0.8852 0.8753 0.0602 0.110 Uiso 0.149(3) 1 calc R . P A 2
H38D H 0.7736 0.9507 0.0759 0.110 Uiso 0.149(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 2.022(2) . ?
Co1 O7 2.115(2) . ?
Co1 N1 2.180(2) . ?
Co1 N2 2.032(2) . ?
Co1 N3 2.033(3) . ?
S2 O3 1.450(2) . ?
S2 O4 1.453(2) . ?
S2 N3 1.573(3) . ?
S2 C14 1.797(3) . ?
S3 N4 1.566(3) . ?
S3 O6 1.462(2) . ?
S3 O5 1.449(2) . ?
S3 C25 1.795(3) . ?
N4 C24 1.486(4) . ?
S1 O2 1.457(2) . ?
S1 O1 1.437(2) . ?
S1 N2 1.583(2) . ?
S1 C3 1.804(3) . ?
Cl1 C38 1.732(6) . ?
Cl2 C38 1.741(6) . ?
O7 H7A 0.8792 . ?
O7 H7B 0.8788 . ?
O8 H8D 0.8698 . ?
O8 H8E 0.8693 . ?
N1 C23 1.483(4) . ?
N1 C1 1.476(4) . ?
N1 C12 1.479(4) . ?
N2 C2 1.479(4) . ?
N3 C13 1.479(4) . ?
N5 C35 1.504(5) . ?
N5 C37 1.490(4) . ?
N5 C34 1.486(5) . ?
N5 C36 1.495(5) . ?
C15 C17 1.389(4) . ?
C15 C14 1.412(4) . ?
C15 C16 1.512(4) . ?
C10 C3 1.419(4) . ?
C10 C9 1.396(4) . ?
C10 C11 1.508(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(4) . ?
C3 C4 1.400(4) . ?
C4 C6 1.404(4) . ?
C4 C5 1.510(4) . ?
C32 C31 1.391(4) . ?
C32 C33 1.518(4) . ?
C32 C25 1.413(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C14 1.402(5) . ?
C21 C20 1.401(5) . ?
C21 C22 1.520(4) . ?
C7 C8 1.512(4) . ?
C26 C25 1.415(4) . ?
C26 C28 1.395(5) . ?
C26 C27 1.510(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C29 1.391(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 C20 1.380(5) . ?
C18 C19 1.511(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 C28 1.379(5) . ?
C29 C30 1.507(5) . ?
C28 H28 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl2A C38A 1.733(9) . ?
Cl1A Cl1A 0.93(3) 2_775 ?
Cl1A C38A 1.736(9) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?

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
N4 Co1 O7 97.21(9) . . ?
N4 Co1 N1 81.48(9) . . ?
N4 Co1 N2 118.90(10) . . ?
N4 Co1 N3 114.81(10) . . ?
O7 Co1 N1 176.72(9) . . ?
N2 Co1 O7 97.10(9) . . ?
N2 Co1 N1 80.99(9) . . ?
N2 Co1 N3 120.04(10) . . ?
N3 Co1 O7 100.82(9) . . ?
N3 Co1 N1 82.46(10) . . ?
O3 S2 O4 114.14(14) . . ?
O3 S2 N3 113.83(13) . . ?
O3 S2 C14 107.37(14) . . ?
O4 S2 N3 108.80(13) . . ?
O4 S2 C14 106.60(13) . . ?
N3 S2 C14 105.47(13) . . ?
N4 S3 C25 106.68(14) . . ?
O6 S3 N4 108.95(13) . . ?
O6 S3 C25 106.92(13) . . ?
O5 S3 N4 113.64(13) . . ?
O5 S3 O6 113.07(13) . . ?
O5 S3 C25 107.16(14) . . ?
S3 N4 Co1 132.28(15) . . ?
C24 N4 Co1 112.71(18) . . ?
C24 N4 S3 113.88(19) . . ?
O2 S1 N2 108.52(13) . . ?
O2 S1 C3 104.18(13) . . ?
O1 S1 O2 115.23(14) . . ?
O1 S1 N2 112.53(14) . . ?
O1 S1 C3 107.35(14) . . ?
N2 S1 C3 108.51(13) . . ?
Co1 O7 H7A 111.1 . . ?
Co1 O7 H7B 95.9 . . ?
H7A O7 H7B 108.3 . . ?
H8D O8 H8E 109.5 . . ?
C23 N1 Co1 106.83(17) . . ?
C1 N1 Co1 107.80(17) . . ?
C1 N1 C23 111.5(2) . . ?
C1 N1 C12 111.0(2) . . ?
C12 N1 Co1 107.86(17) . . ?
C12 N1 C23 111.6(2) . . ?
S1 N2 Co1 130.46(15) . . ?
C2 N2 Co1 113.93(18) . . ?
C2 N2 S1 112.23(19) . . ?
S2 N3 Co1 122.80(14) . . ?
C13 N3 Co1 110.36(18) . . ?
C13 N3 S2 114.2(2) . . ?
C37 N5 C35 108.6(3) . . ?
C37 N5 C36 109.4(3) . . ?
C34 N5 C35 110.6(3) . . ?
C34 N5 C37 108.9(3) . . ?
C34 N5 C36 110.5(3) . . ?
C36 N5 C35 108.9(3) . . ?
C17 C15 C14 118.9(3) . . ?
C17 C15 C16 116.7(3) . . ?
C14 C15 C16 124.5(3) . . ?
C3 C10 C11 124.1(3) . . ?
C9 C10 C3 118.3(3) . . ?
C9 C10 C11 117.6(3) . . ?
N1 C23 H23A 109.9 . . ?
N1 C23 H23B 109.9 . . ?
N1 C23 C24 109.0(2) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C10 C3 S1 117.5(2) . . ?
C4 C3 S1 121.9(2) . . ?
C4 C3 C10 120.4(3) . . ?
C3 C4 C6 118.0(3) . . ?
C3 C4 C5 125.8(3) . . ?
C6 C4 C5 116.2(3) . . ?
C31 C32 C33 117.2(3) . . ?
C31 C32 C25 118.6(3) . . ?
C25 C32 C33 124.2(3) . . ?
N4 C24 C23 107.6(2) . . ?
N4 C24 H24A 110.2 . . ?
N4 C24 H24B 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C10 C9 H9 118.9 . . ?
C7 C9 C10 122.3(3) . . ?
C7 C9 H9 118.9 . . ?
C4 C6 H6 118.7 . . ?
C7 C6 C4 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C15 C17 H17 119.0 . . ?
C18 C17 C15 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.5(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N2 C2 C1 108.0(2) . . ?
N2 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C14 C21 C22 126.3(3) . . ?
C20 C21 C14 117.6(3) . . ?
C20 C21 C22 116.1(3) . . ?
C9 C7 C8 120.9(3) . . ?
C6 C7 C9 118.1(3) . . ?
C6 C7 C8 121.0(3) . . ?
C25 C26 C27 125.6(3) . . ?
C28 C26 C25 117.6(3) . . ?
C28 C26 C27 116.8(3) . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
N1 C12 C13 108.5(2) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
N3 C13 C12 110.4(2) . . ?
N3 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C32 C31 H31 118.9 . . ?
C32 C31 C29 122.3(3) . . ?
C29 C31 H31 118.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C18 C19 120.6(3) . . ?
C20 C18 C17 118.0(3) . . ?
C20 C18 C19 121.4(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C14 S2 117.3(2) . . ?
C21 C14 S2 122.2(2) . . ?
C21 C14 C15 120.4(3) . . ?
C31 C29 C30 120.8(3) . . ?
C28 C29 C31 117.7(3) . . ?
C28 C29 C30 121.4(3) . . ?
C32 C25 S3 117.3(2) . . ?
C32 C25 C26 120.4(3) . . ?
C26 C25 S3 122.3(2) . . ?
C26 C28 H28 118.3 . . ?
C29 C28 C26 123.4(3) . . ?
C29 C28 H28 118.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C20 H20 118.5 . . ?
C18 C20 C21 123.0(3) . . ?
C18 C20 H20 118.5 . . ?
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 . . ?
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 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C38 Cl2 114.9(3) . . ?
Cl1 C38 H38A 108.5 . . ?
Cl1 C38 H38B 108.5 . . ?
Cl2 C38 H38A 108.5 . . ?
Cl2 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
Cl1A Cl1A C38A 140(4) 2_775 . ?
Cl2A C38A Cl1A 105.1(15) . . ?
Cl2A C38A H38C 110.7 . . ?
Cl2A C38A H38D 110.7 . . ?
Cl1A C38A H38C 110.7 . . ?
Cl1A C38A H38D 110.7 . . ?
H38C C38A H38D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N4 C24 C23 -39.4(3) . . . . ?
Co1 N1 C23 C24 -39.8(3) . . . . ?
Co1 N1 C1 C2 -36.9(3) . . . . ?
Co1 N1 C12 C13 -35.0(3) . . . . ?
Co1 N2 C2 C1 -36.4(3) . . . . ?
Co1 N3 C13 C12 -40.5(3) . . . . ?
S2 N3 C13 C12 102.6(3) . . . . ?
S3 N4 C24 C23 151.2(2) . . . . ?
N4 S3 C25 C32 -67.0(3) . . . . ?
N4 S3 C25 C26 110.0(3) . . . . ?
S1 N2 C2 C1 162.1(2) . . . . ?
S1 C3 C4 C6 170.5(2) . . . . ?
S1 C3 C4 C5 -9.6(4) . . . . ?
O6 S3 N4 Co1 13.1(2) . . . . ?
O6 S3 N4 C24 179.8(2) . . . . ?
O6 S3 C25 C32 49.5(3) . . . . ?
O6 S3 C25 C26 -133.6(3) . . . . ?
O2 S1 N2 Co1 13.8(2) . . . . ?
O2 S1 N2 C2 171.4(2) . . . . ?
O2 S1 C3 C10 50.9(3) . . . . ?
O2 S1 C3 C4 -124.5(3) . . . . ?
O1 S1 N2 Co1 -114.90(19) . . . . ?
O1 S1 N2 C2 42.7(2) . . . . ?
O1 S1 C3 C10 173.6(2) . . . . ?
O1 S1 C3 C4 -1.8(3) . . . . ?
O3 S2 N3 Co1 85.16(19) . . . . ?
O3 S2 N3 C13 -52.8(2) . . . . ?
O3 S2 C14 C15 -169.4(2) . . . . ?
O3 S2 C14 C21 11.7(3) . . . . ?
O4 S2 N3 Co1 -43.36(19) . . . . ?
O4 S2 N3 C13 178.64(19) . . . . ?
O4 S2 C14 C15 -46.7(3) . . . . ?
O4 S2 C14 C21 134.4(3) . . . . ?
O5 S3 N4 Co1 -113.96(19) . . . . ?
O5 S3 N4 C24 52.7(2) . . . . ?
O5 S3 C25 C32 171.0(2) . . . . ?
O5 S3 C25 C26 -12.1(3) . . . . ?
N1 C23 C24 N4 52.4(3) . . . . ?
N1 C1 C2 N2 48.3(3) . . . . ?
N1 C12 C13 N3 50.7(3) . . . . ?
N2 S1 C3 C10 -64.5(3) . . . . ?
N2 S1 C3 C4 120.0(2) . . . . ?
N3 S2 C14 C15 68.9(3) . . . . ?
N3 S2 C14 C21 -110.0(3) . . . . ?
C15 C17 C18 C20 -0.2(5) . . . . ?
C15 C17 C18 C19 178.4(3) . . . . ?
C10 C3 C4 C6 -4.8(4) . . . . ?
C10 C3 C4 C5 175.1(3) . . . . ?
C10 C9 C7 C6 -4.3(5) . . . . ?
C10 C9 C7 C8 174.9(3) . . . . ?
C23 N1 C1 C2 80.1(3) . . . . ?
C23 N1 C12 C13 -152.1(2) . . . . ?
C3 S1 N2 Co1 126.45(19) . . . . ?
C3 S1 N2 C2 -76.0(2) . . . . ?
C3 C10 C9 C7 1.1(5) . . . . ?
C3 C4 C6 C7 1.5(5) . . . . ?
C4 C6 C7 C9 3.0(5) . . . . ?
C4 C6 C7 C8 -176.2(3) . . . . ?
C32 C31 C29 C28 2.4(5) . . . . ?
C32 C31 C29 C30 -176.5(3) . . . . ?
C9 C10 C3 S1 -171.9(2) . . . . ?
C9 C10 C3 C4 3.6(4) . . . . ?
C17 C15 C14 S2 -179.9(2) . . . . ?
C17 C15 C14 C21 -1.0(5) . . . . ?
C17 C18 C20 C21 -0.7(5) . . . . ?
C1 N1 C23 C24 -157.4(2) . . . . ?
C1 N1 C12 C13 82.9(3) . . . . ?
C12 N1 C23 C24 77.8(3) . . . . ?
C12 N1 C1 C2 -154.8(2) . . . . ?
C31 C32 C25 S3 178.8(2) . . . . ?
C31 C32 C25 C26 1.8(5) . . . . ?
C31 C29 C28 C26 -0.7(5) . . . . ?
C5 C4 C6 C7 -178.3(3) . . . . ?
C33 C32 C31 C29 176.8(3) . . . . ?
C33 C32 C25 S3 -0.9(4) . . . . ?
C33 C32 C25 C26 -177.9(3) . . . . ?
C14 S2 N3 Co1 -157.39(16) . . . . ?
C14 S2 N3 C13 64.6(2) . . . . ?
C14 C15 C17 C18 1.1(5) . . . . ?
C14 C21 C20 C18 0.7(5) . . . . ?
C25 S3 N4 Co1 128.18(19) . . . . ?
C25 S3 N4 C24 -65.1(2) . . . . ?
C25 C32 C31 C29 -2.9(5) . . . . ?
C25 C26 C28 C29 -0.4(5) . . . . ?
C28 C26 C25 S3 -177.0(2) . . . . ?
C28 C26 C25 C32 -0.2(5) . . . . ?
C16 C15 C17 C18 -178.8(3) . . . . ?
C16 C15 C14 S2 -0.1(4) . . . . ?
C16 C15 C14 C21 178.9(3) . . . . ?
C11 C10 C3 S1 5.5(4) . . . . ?
C11 C10 C3 C4 -179.0(3) . . . . ?
C11 C10 C9 C7 -176.4(3) . . . . ?
C27 C26 C25 S3 2.3(5) . . . . ?
C27 C26 C25 C32 179.1(3) . . . . ?
C27 C26 C28 C29 -179.7(3) . . . . ?
C20 C21 C14 S2 179.0(2) . . . . ?
C20 C21 C14 C15 0.2(5) . . . . ?
C22 C21 C14 S2 -0.4(5) . . . . ?
C22 C21 C14 C15 -179.3(3) . . . . ?
C22 C21 C20 C18 -179.8(3) . . . . ?
C19 C18 C20 C21 -179.3(3) . . . . ?
C30 C29 C28 C26 178.2(3) . . . . ?
Cl1A Cl1A C38A Cl2A -83(6) 2_775 . . . ?

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

data_co_mst
_database_code_depnum_ccdc_archive 'CCDC 1851169'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
kelsey.schulte@chem.tamu.edu
dunbar@chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H45 Co N4 O6 S3, C4 H12 N'
_chemical_formula_sum            'C37 H57 Co N5 O6 S3'
_chemical_formula_weight         822.98
_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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   21.1512(8)
_cell_length_b                   9.0244(4)
_cell_length_c                   21.2686(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.072(2)
_cell_angle_gamma                90
_cell_volume                     4043.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    5.180
_exptl_absorpt_correction_T_max  0.8639
_exptl_absorpt_correction_T_min  0.3578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1568 before and 0.0613 after correction. The Ratio of minimum to maximum transmission is 0.4142. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.693
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.083
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5640
_reflns_number_total             6898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008-2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.044
_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)+(0.0374P)²+5.4209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0984
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C23(H23A,H23B), C13(H13A,H13B), C1(H1A,H1B), C2(H2A,H2B),
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C6(H6), C17(H17), C20(H20), C9(H9)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C5(H5A,H5B,
 H5C), C16(H16A,H16B,H16C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C35(H35A,
 H35B,H35C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C22(H22A,H22B,H22C),
 C8(H8A,H8B,H8C), C19(H19A,H19B,H19C)
;
_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 0.30179(2) 0.50066(5) 0.52072(2) 0.01618(12) Uani 1 1 d . . . . .
S1 S 0.15200(3) 0.48101(7) 0.48768(3) 0.01956(16) Uani 1 1 d . . . . .
S2 S 0.34695(3) 0.58712(8) 0.66401(3) 0.02095(16) Uani 1 1 d . . . . .
S3 S 0.37029(3) 0.20524(7) 0.48155(3) 0.02132(16) Uani 1 1 d . . . . .
O2 O 0.16263(9) 0.3582(2) 0.53117(9) 0.0246(4) Uani 1 1 d . . . . .
O1 O 0.12569(9) 0.4430(2) 0.42511(9) 0.0240(4) Uani 1 1 d . . . . .
O3 O 0.31316(9) 0.6984(2) 0.69679(9) 0.0267(5) Uani 1 1 d . . . . .
O5 O 0.32483(10) 0.1421(2) 0.52104(9) 0.0282(5) Uani 1 1 d . . . . .
O6 O 0.43593(10) 0.1867(2) 0.50333(10) 0.0319(5) Uani 1 1 d . . . . .
O4 O 0.32622(10) 0.4366(2) 0.67353(9) 0.0290(5) Uani 1 1 d . . . . .
N5 N 0.19381(11) 0.0611(3) 0.63242(11) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.34543(11) 0.6145(3) 0.59067(11) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.21687(10) 0.5687(3) 0.48710(10) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.33486(10) 0.6726(2) 0.46429(10) 0.0177(5) Uani 1 1 d . . . . .
N4 N 0.35224(11) 0.3734(3) 0.46973(11) 0.0215(5) Uani 1 1 d . . . . .
C32 C 0.29614(13) 0.1154(3) 0.37537(13) 0.0202(6) Uani 1 1 d . . . . .
C25 C 0.35820(13) 0.1173(3) 0.40525(13) 0.0186(6) Uani 1 1 d . . . . .
C29 C 0.33324(14) -0.0235(3) 0.28785(13) 0.0231(6) Uani 1 1 d . . . . .
C12 C 0.38483(13) 0.7513(3) 0.50409(13) 0.0201(6) Uani 1 1 d . . . . .
H12A H 0.3906 0.8519 0.4870 0.024 Uiso 1 1 calc R . . . .
H12B H 0.4255 0.6972 0.5036 0.024 Uiso 1 1 calc R . . . .
C10 C 0.10418(13) 0.6298(3) 0.58704(14) 0.0244(7) Uani 1 1 d . . . . .
C23 C 0.35966(14) 0.5990(3) 0.40991(13) 0.0228(6) Uani 1 1 d . . . . .
H23A H 0.3892 0.6664 0.3904 0.027 Uiso 1 1 calc R . . . .
H23B H 0.3242 0.5758 0.3779 0.027 Uiso 1 1 calc R . . . .
C28 C 0.39394(13) -0.0199(3) 0.31812(13) 0.0217(6) Uani 1 1 d . . . . .
H28 H 0.4271 -0.0679 0.2987 0.026 Uiso 1 1 calc R . . . .
C13 C 0.36656(13) 0.7624(3) 0.57144(13) 0.0213(6) Uani 1 1 d . . . . .
H13A H 0.4035 0.7954 0.5999 0.026 Uiso 1 1 calc R . . . .
H13B H 0.3319 0.8354 0.5738 0.026 Uiso 1 1 calc R . . . .
C26 C 0.40855(13) 0.0515(3) 0.37597(13) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.27944(13) 0.7687(3) 0.44625(14) 0.0216(6) Uani 1 1 d . . . . .
H1A H 0.2865 0.8228 0.4070 0.026 Uiso 1 1 calc R . . . .
H1B H 0.2750 0.8427 0.4799 0.026 Uiso 1 1 calc R . . . .
C15 C 0.45205(13) 0.7352(3) 0.72428(13) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.04693(13) 0.6717(3) 0.48369(15) 0.0266(7) Uani 1 1 d . . . . .
C14 C 0.42833(13) 0.6036(3) 0.69495(12) 0.0204(6) Uani 1 1 d . . . . .
C33 C 0.23944(14) 0.1817(4) 0.40357(14) 0.0287(7) Uani 1 1 d . . . . .
H33A H 0.2361 0.1397 0.4456 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.2008 0.1589 0.3764 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.2447 0.2894 0.4069 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.21872(13) 0.6785(3) 0.43597(13) 0.0227(6) Uani 1 1 d . . . . .
H2A H 0.1814 0.7449 0.4356 0.027 Uiso 1 1 calc R . . . .
H2B H 0.2172 0.6272 0.3947 0.027 Uiso 1 1 calc R . . . .
C24 C 0.39418(14) 0.4566(3) 0.43045(15) 0.0261(7) Uani 1 1 d . . . . .
H24A H 0.4032 0.3973 0.3931 0.031 Uiso 1 1 calc R . . . .
H24B H 0.4349 0.4797 0.4550 0.031 Uiso 1 1 calc R . . . .
C3 C 0.09670(13) 0.6034(3) 0.52148(14) 0.0222(6) Uani 1 1 d . . . . .
C31 C 0.28565(14) 0.0465(3) 0.31715(13) 0.0226(6) Uani 1 1 d . . . . .
H31 H 0.2440 0.0475 0.2965 0.027 Uiso 1 1 calc R . . . .
C27 C 0.47726(13) 0.0511(3) 0.40119(14) 0.0274(7) Uani 1 1 d . . . . .
H27A H 0.4913 0.1530 0.4101 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.5029 0.0073 0.3698 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.4824 -0.0073 0.4401 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.15747(15) 0.5660(3) 0.63101(14) 0.0302(7) Uani 1 1 d . . . . .
H11A H 0.1519 0.4586 0.6344 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.1568 0.6113 0.6728 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.1982 0.5870 0.6143 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.46899(15) 0.4815(3) 0.68777(14) 0.0271(7) Uani 1 1 d . . . . .
C6 C 0.00479(14) 0.7623(4) 0.51353(16) 0.0328(8) Uani 1 1 d . . . . .
H6 H -0.0286 0.8100 0.4884 0.039 Uiso 1 1 calc R . . . .
C5 C 0.03384(15) 0.6545(4) 0.41299(15) 0.0340(8) Uani 1 1 d . . . . .
H5A H 0.0729 0.6726 0.3927 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.0013 0.7261 0.3973 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.0187 0.5538 0.4032 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.41533(14) 0.8774(3) 0.73188(15) 0.0284(7) Uani 1 1 d . . . . .
H16A H 0.3947 0.9077 0.6908 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.4445 0.9553 0.7483 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.3830 0.8609 0.7614 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.51532(14) 0.7376(4) 0.74816(14) 0.0298(7) Uani 1 1 d . . . . .
H17 H 0.5317 0.8253 0.7682 0.036 Uiso 1 1 calc R . . . .
C34 C 0.19301(15) 0.0109(4) 0.56556(14) 0.0312(7) Uani 1 1 d . . . . .
H34A H 0.1784 0.0920 0.5373 0.047 Uiso 1 1 calc GR . . . .
H34B H 0.1642 -0.0738 0.5587 0.047 Uiso 1 1 calc GR . . . .
H34C H 0.2359 -0.0186 0.5567 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.53138(15) 0.4922(4) 0.71374(15) 0.0342(8) Uani 1 1 d . . . . .
H20 H 0.5586 0.4094 0.7106 0.041 Uiso 1 1 calc R . . . .
C37 C 0.24137(14) 0.1838(3) 0.64481(15) 0.0287(7) Uani 1 1 d . . . . .
H37A H 0.2837 0.1477 0.6371 0.043 Uiso 1 1 calc GR . . . .
H37B H 0.2415 0.2164 0.6888 0.043 Uiso 1 1 calc GR . . . .
H37C H 0.2299 0.2673 0.6166 0.043 Uiso 1 1 calc GR . . . .
C35 C 0.12916(13) 0.1169(3) 0.64357(15) 0.0285(7) Uani 1 1 d . . . . .
H35A H 0.1191 0.2041 0.6171 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.1283 0.1441 0.6881 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.0977 0.0391 0.6329 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.55554(14) 0.6180(4) 0.74400(15) 0.0334(8) Uani 1 1 d . . . . .
C9 C 0.06019(14) 0.7195(3) 0.61365(15) 0.0300(7) Uani 1 1 d . . . . .
H9 H 0.0649 0.7364 0.6579 0.036 Uiso 1 1 calc R . . . .
C7 C 0.00988(14) 0.7851(4) 0.57801(16) 0.0330(8) Uani 1 1 d . . . . .
C30 C 0.32024(16) -0.1019(4) 0.22564(14) 0.0351(8) Uani 1 1 d . . . . .
H30A H 0.3456 -0.0567 0.1943 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.2751 -0.0934 0.2113 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.3316 -0.2068 0.2307 0.053 Uiso 1 1 calc GR . . . .
C36 C 0.21142(17) -0.0640(4) 0.67590(16) 0.0357(8) Uani 1 1 d . . . . .
H36A H 0.1786 -0.1409 0.6708 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.2151 -0.0282 0.7196 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.2522 -0.1055 0.6660 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.44948(17) 0.3405(4) 0.65262(16) 0.0411(9) Uani 1 1 d . . . . .
H22A H 0.4230 0.2805 0.6783 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.4875 0.2843 0.6442 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.4253 0.3656 0.6126 0.062 Uiso 1 1 calc GR . . . .
C8 C -0.03914(16) 0.8778(4) 0.60822(19) 0.0451(9) Uani 1 1 d . . . . .
H8A H -0.0513 0.9626 0.5810 0.068 Uiso 1 1 calc GR . . . .
H8B H -0.0211 0.9136 0.6495 0.068 Uiso 1 1 calc GR . . . .
H8C H -0.0767 0.8171 0.6137 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.62422(15) 0.6264(5) 0.77036(19) 0.0528(11) Uani 1 1 d . . . . .
H19A H 0.6358 0.7300 0.7789 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.6513 0.5853 0.7396 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.6300 0.5693 0.8096 0.079 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.969(2) . ?
Co1 N2 1.972(2) . ?
Co1 N1 2.118(2) . ?
Co1 N4 1.959(2) . ?
S1 O2 1.448(2) . ?
S1 O1 1.438(2) . ?
S1 N2 1.585(2) . ?
S1 C3 1.804(3) . ?
S2 O3 1.447(2) . ?
S2 O4 1.447(2) . ?
S2 N3 1.577(2) . ?
S2 C14 1.794(3) . ?
S3 O5 1.448(2) . ?
S3 O6 1.434(2) . ?
S3 N4 1.579(2) . ?
S3 C25 1.804(3) . ?
N5 C34 1.491(4) . ?
N5 C37 1.503(4) . ?
N5 C35 1.496(3) . ?
N5 C36 1.486(4) . ?
N3 C13 1.477(3) . ?
N2 C2 1.474(3) . ?
N1 C12 1.476(3) . ?
N1 C23 1.470(3) . ?
N1 C1 1.481(3) . ?
N4 C24 1.476(3) . ?
C32 C25 1.407(4) . ?
C32 C33 1.511(4) . ?
C32 C31 1.386(4) . ?
C25 C26 1.411(4) . ?
C29 C28 1.385(4) . ?
C29 C31 1.383(4) . ?
C29 C30 1.504(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.520(4) . ?
C10 C3 1.410(4) . ?
C10 C11 1.513(4) . ?
C10 C9 1.391(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(4) . ?
C28 H28 0.9500 . ?
C28 C26 1.399(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C26 C27 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(4) . ?
C15 C14 1.413(4) . ?
C15 C16 1.516(4) . ?
C15 C17 1.389(4) . ?
C4 C3 1.409(4) . ?
C4 C6 1.402(4) . ?
C4 C5 1.513(4) . ?
C14 C21 1.414(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C31 H31 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C20 1.388(5) . ?
C21 C22 1.514(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C18 1.381(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 C19 1.512(4) . ?
C9 H9 0.9500 . ?
C9 C7 1.384(5) . ?
C7 C8 1.518(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N2 117.56(10) . . ?
N3 Co1 N1 83.67(9) . . ?
N2 Co1 N1 84.39(9) . . ?
N4 Co1 N3 118.83(10) . . ?
N4 Co1 N2 120.34(10) . . ?
N4 Co1 N1 83.82(9) . . ?
O2 S1 N2 107.55(12) . . ?
O2 S1 C3 106.47(12) . . ?
O1 S1 O2 115.71(12) . . ?
O1 S1 N2 112.11(12) . . ?
O1 S1 C3 107.67(13) . . ?
N2 S1 C3 106.84(13) . . ?
O3 S2 N3 113.59(12) . . ?
O3 S2 C14 105.34(12) . . ?
O4 S2 O3 114.55(12) . . ?
O4 S2 N3 107.79(12) . . ?
O4 S2 C14 108.61(13) . . ?
N3 S2 C14 106.56(12) . . ?
O5 S3 N4 107.86(12) . . ?
O5 S3 C25 107.45(12) . . ?
O6 S3 O5 116.12(13) . . ?
O6 S3 N4 112.13(13) . . ?
O6 S3 C25 107.20(12) . . ?
N4 S3 C25 105.46(12) . . ?
C34 N5 C37 110.0(2) . . ?
C34 N5 C35 108.7(2) . . ?
C35 N5 C37 109.4(2) . . ?
C36 N5 C34 110.1(2) . . ?
C36 N5 C37 108.9(2) . . ?
C36 N5 C35 109.8(2) . . ?
S2 N3 Co1 129.27(13) . . ?
C13 N3 Co1 113.29(17) . . ?
C13 N3 S2 115.80(18) . . ?
S1 N2 Co1 127.09(14) . . ?
C2 N2 Co1 113.21(16) . . ?
C2 N2 S1 114.88(18) . . ?
C12 N1 Co1 106.44(16) . . ?
C12 N1 C1 112.1(2) . . ?
C23 N1 Co1 105.88(16) . . ?
C23 N1 C12 112.4(2) . . ?
C23 N1 C1 113.0(2) . . ?
C1 N1 Co1 106.41(15) . . ?
S3 N4 Co1 127.66(13) . . ?
C24 N4 Co1 113.51(17) . . ?
C24 N4 S3 115.46(18) . . ?
C25 C32 C33 123.9(3) . . ?
C31 C32 C25 118.6(3) . . ?
C31 C32 C33 117.5(3) . . ?
C32 C25 S3 117.6(2) . . ?
C32 C25 C26 120.4(3) . . ?
C26 C25 S3 122.0(2) . . ?
C28 C29 C30 120.7(3) . . ?
C31 C29 C28 117.5(3) . . ?
C31 C29 C30 121.9(3) . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.1(2) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C3 C10 C11 124.0(3) . . ?
C9 C10 C3 118.7(3) . . ?
C9 C10 C11 117.3(3) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 C24 110.5(2) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C29 C28 H28 118.5 . . ?
C29 C28 C26 122.9(3) . . ?
C26 C28 H28 118.5 . . ?
N3 C13 C12 108.0(2) . . ?
N3 C13 H13A 110.1 . . ?
N3 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C25 C26 C27 125.9(3) . . ?
C28 C26 C25 117.7(3) . . ?
C28 C26 C27 116.3(2) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.3(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C14 C15 C16 126.4(3) . . ?
C17 C15 C14 117.9(3) . . ?
C17 C15 C16 115.7(3) . . ?
C3 C4 C5 125.7(3) . . ?
C6 C4 C3 118.0(3) . . ?
C6 C4 C5 116.2(3) . . ?
C15 C14 S2 121.6(2) . . ?
C15 C14 C21 120.5(3) . . ?
C21 C14 S2 118.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C2 C1 109.3(2) . . ?
N2 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N4 C24 C23 107.1(2) . . ?
N4 C24 H24A 110.3 . . ?
N4 C24 H24B 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
C10 C3 S1 118.5(2) . . ?
C4 C3 S1 121.3(2) . . ?
C4 C3 C10 120.2(3) . . ?
C32 C31 H31 118.6 . . ?
C29 C31 C32 122.8(3) . . ?
C29 C31 H31 118.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C21 C22 124.5(3) . . ?
C20 C21 C14 118.0(3) . . ?
C20 C21 C22 117.6(3) . . ?
C4 C6 H6 118.7 . . ?
C7 C6 C4 122.6(3) . . ?
C7 C6 H6 118.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 118.5 . . ?
C18 C17 C15 122.9(3) . . ?
C18 C17 H17 118.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C20 H20 118.6 . . ?
C18 C20 C21 122.8(3) . . ?
C18 C20 H20 118.6 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C18 C19 120.9(3) . . ?
C20 C18 C17 117.9(3) . . ?
C20 C18 C19 121.2(3) . . ?
C10 C9 H9 118.8 . . ?
C7 C9 C10 122.4(3) . . ?
C7 C9 H9 118.8 . . ?
C6 C7 C9 117.9(3) . . ?
C6 C7 C8 120.4(3) . . ?
C9 C7 C8 121.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ni_mst
_database_code_depnum_ccdc_archive 'CCDC 1851171'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
kelsey.schulte@chem.tamu.edu
dunbar@chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H45 N4 Ni O6 S3, C4 H12 N'
_chemical_formula_sum            'C37 H57 N5 Ni O6 S3'
_chemical_formula_weight         822.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   21.0944(17)
_cell_length_b                   8.9422(8)
_cell_length_c                   21.3506(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.977(2)
_cell_angle_gamma                90
_cell_volume                     4012.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10724
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1278 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.8781. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65541
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.487
_diffrn_reflns_theta_max         25.487
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Quest
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             7409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008-2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.156
_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)+(0.0740P)²+46.1195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2430
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C24(H24A,H24B), C13(H13A,H13B),
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C28(H28), C31(H31), C20(H20)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C5(H5A,H5B,
 H5C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,
 H33B,H33C), C37(H37A,H37B,H37C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C),
 C30(H30A,H30B,H30C), 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
Ni1 Ni 0.30290(4) 0.50580(10) 0.51873(4) 0.0151(2) Uani 1 1 d . . . . .
S1 S 0.37143(9) 0.20416(19) 0.48087(8) 0.0196(4) Uani 1 1 d . . . . .
S2 S 0.15296(8) 0.4850(2) 0.48808(9) 0.0200(4) Uani 1 1 d . . . . .
S3 S 0.34723(9) 0.5892(2) 0.66365(8) 0.0214(4) Uani 1 1 d . . . . .
O3 O 0.1280(2) 0.4509(6) 0.4265(3) 0.0244(12) Uani 1 1 d . . . . .
O4 O 0.1641(2) 0.3612(6) 0.5310(3) 0.0263(12) Uani 1 1 d . . . . .
O1 O 0.4371(3) 0.1853(6) 0.5024(2) 0.0290(13) Uani 1 1 d . . . . .
O2 O 0.3261(3) 0.1405(6) 0.5200(2) 0.0274(12) Uani 1 1 d . . . . .
O6 O 0.3136(2) 0.7011(7) 0.6961(3) 0.0308(13) Uani 1 1 d . . . . .
N3 N 0.2165(3) 0.5767(7) 0.4885(3) 0.0192(13) Uani 1 1 d . . . . .
N2 N 0.3529(3) 0.3724(6) 0.4689(3) 0.0180(13) Uani 1 1 d . . . . .
N1 N 0.3354(3) 0.6722(6) 0.4649(3) 0.0162(12) Uani 1 1 d . . . . .
N4 N 0.3465(3) 0.6174(7) 0.5912(3) 0.0230(14) Uani 1 1 d . . . . .
O5 O 0.3257(3) 0.4389(6) 0.6730(2) 0.0307(13) Uani 1 1 d . . . . .
N5 N 0.1935(3) 0.0584(8) 0.6331(3) 0.0270(15) Uani 1 1 d . . . . .
C10 C 0.2965(3) 0.1154(8) 0.3752(3) 0.0180(15) Uani 1 1 d . . . . .
C12 C 0.2814(3) 0.7726(8) 0.4472(3) 0.0185(15) Uani 1 1 d . . . . .
H12A H 0.2893 0.8267 0.4081 0.022 Uiso 1 1 calc R . . . .
H12B H 0.2778 0.8475 0.4808 0.022 Uiso 1 1 calc R . . . .
C11 C 0.2395(3) 0.1809(9) 0.4035(4) 0.0257(17) Uani 1 1 d . . . . .
H11A H 0.2372 0.1407 0.4459 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.2007 0.1545 0.3773 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.2437 0.2899 0.4056 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.3598(4) 0.6003(8) 0.4100(3) 0.0220(16) Uani 1 1 d . . . . .
H1A H 0.3892 0.6691 0.3906 0.026 Uiso 1 1 calc R . . . .
H1B H 0.3241 0.5771 0.3784 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3947(4) 0.4566(8) 0.4304(4) 0.0226(16) Uani 1 1 d . . . . .
H2A H 0.4041 0.3973 0.3931 0.027 Uiso 1 1 calc R . . . .
H2B H 0.4354 0.4801 0.4551 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3676(3) 0.7648(8) 0.5717(3) 0.0205(15) Uani 1 1 d . . . . .
H24A H 0.4045 0.7990 0.5999 0.025 Uiso 1 1 calc R . . . .
H24B H 0.3329 0.8388 0.5733 0.025 Uiso 1 1 calc R . . . .
C6 C 0.3938(4) -0.0209(8) 0.3174(3) 0.0211(15) Uani 1 1 d . . . . .
H6 H 0.4269 -0.0695 0.2978 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3585(3) 0.1161(7) 0.4049(3) 0.0181(15) Uani 1 1 d . . . . .
C26 C 0.4523(4) 0.7366(8) 0.7251(3) 0.0205(15) Uani 1 1 d . . . . .
C9 C 0.2854(4) 0.0481(8) 0.3171(4) 0.0228(16) Uani 1 1 d . . . . .
H9 H 0.2436 0.0504 0.2968 0.027 Uiso 1 1 calc R . . . .
C13 C 0.2194(3) 0.6861(8) 0.4367(3) 0.0210(15) Uani 1 1 d . . . . .
H13A H 0.1829 0.7557 0.4362 0.025 Uiso 1 1 calc R . . . .
H13B H 0.2174 0.6334 0.3958 0.025 Uiso 1 1 calc R . . . .
C7 C 0.3328(4) -0.0227(8) 0.2872(3) 0.0248(17) Uani 1 1 d . . . . .
C4 C 0.4086(3) 0.0485(8) 0.3748(3) 0.0203(15) Uani 1 1 d . . . . .
C21 C 0.1030(4) 0.6282(9) 0.5871(4) 0.0252(17) Uani 1 1 d . . . . .
C15 C 0.0466(3) 0.6739(9) 0.4840(4) 0.0248(17) Uani 1 1 d . . . . .
C27 C 0.4157(4) 0.8801(8) 0.7324(4) 0.0266(17) Uani 1 1 d . . . . .
H27A H 0.3815 0.8624 0.7599 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.3973 0.9138 0.6911 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.4445 0.9571 0.7511 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.3862(3) 0.7489(8) 0.5048(4) 0.0214(16) Uani 1 1 d . . . . .
H23A H 0.3938 0.8491 0.4873 0.026 Uiso 1 1 calc R . . . .
H23B H 0.4262 0.6908 0.5051 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0958(3) 0.6051(8) 0.5221(3) 0.0191(15) Uani 1 1 d . . . . .
C17 C 0.0040(3) 0.7638(9) 0.5143(4) 0.0294(19) Uani 1 1 d . . . . .
H17 H -0.0291 0.8136 0.4895 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1571(4) 0.5644(10) 0.6313(4) 0.0331(19) Uani 1 1 d . . . . .
H22A H 0.1516 0.4561 0.6352 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.1566 0.6110 0.6728 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.1979 0.5852 0.6143 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.5148(4) 0.7374(9) 0.7492(3) 0.0264(17) Uani 1 1 d . . . . .
H28 H 0.5312 0.8251 0.7698 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4774(3) 0.0493(9) 0.4001(4) 0.0256(17) Uani 1 1 d . . . . .
H5A H 0.4824 -0.0074 0.4394 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.4914 0.1526 0.4079 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.5033 0.0033 0.3693 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.5552(4) 0.6153(11) 0.7446(4) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.4695(4) 0.4800(8) 0.6878(3) 0.0255(17) Uani 1 1 d . . . . .
C25 C 0.4278(3) 0.6035(8) 0.6954(3) 0.0187(15) Uani 1 1 d . . . . .
C16 C 0.0339(4) 0.6579(10) 0.4140(4) 0.0328(19) Uani 1 1 d . . . . .
H16A H 0.0725 0.6825 0.3938 0.049 Uiso 1 1 calc GR . . . .
H16B H -0.0004 0.7261 0.3987 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.0212 0.5547 0.4037 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.1294(4) 0.1187(9) 0.6428(4) 0.0282(18) Uani 1 1 d . . . . .
H35A H 0.1220 0.2102 0.6180 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.1271 0.1412 0.6874 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.0970 0.0442 0.6293 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.5316(4) 0.4922(10) 0.7141(4) 0.0320(19) Uani 1 1 d . . . . .
H31 H 0.5592 0.4093 0.7105 0.038 Uiso 1 1 calc R . . . .
C34 C 0.1936(4) 0.0091(11) 0.5669(4) 0.037(2) Uani 1 1 d . . . . .
H34A H 0.1689 -0.0835 0.5608 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.2374 -0.0089 0.5570 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.1744 0.0869 0.5390 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.0585(4) 0.7173(9) 0.6141(4) 0.0306(18) Uani 1 1 d . . . . .
H20 H 0.0628 0.7334 0.6583 0.037 Uiso 1 1 calc R . . . .
C33 C 0.4500(5) 0.3421(10) 0.6527(4) 0.040(2) Uani 1 1 d . . . . .
H33A H 0.4254 0.2782 0.6790 0.060 Uiso 1 1 calc GR . . . .
H33B H 0.4879 0.2881 0.6417 0.060 Uiso 1 1 calc GR . . . .
H33C H 0.4237 0.3688 0.6142 0.060 Uiso 1 1 calc GR . . . .
C18 C 0.0083(4) 0.7827(9) 0.5784(4) 0.0312(19) Uani 1 1 d . . . . .
C37 C 0.2424(4) 0.1837(10) 0.6451(4) 0.0321(19) Uani 1 1 d . . . . .
H37A H 0.2335 0.2634 0.6140 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.2852 0.1439 0.6414 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.2398 0.2240 0.6874 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.3189(5) -0.1004(10) 0.2249(4) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.3411 -0.0487 0.1927 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.2730 -0.0988 0.2131 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.3337 -0.2042 0.2284 0.056 Uiso 1 1 calc GR . . . .
C19 C -0.0416(4) 0.8757(11) 0.6083(5) 0.045(2) Uani 1 1 d . . . . .
H19A H -0.0533 0.9620 0.5814 0.067 Uiso 1 1 calc GR . . . .
H19B H -0.0242 0.9106 0.6498 0.067 Uiso 1 1 calc GR . . . .
H19C H -0.0794 0.8143 0.6128 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.6245(4) 0.6243(14) 0.7711(5) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.6521 0.6247 0.7365 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.6348 0.5377 0.7982 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.6312 0.7164 0.7957 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.2080(5) -0.0629(11) 0.6767(4) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.2146 -0.0232 0.7195 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.2468 -0.1139 0.6659 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.1725 -0.1340 0.6741 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.984(6) . ?
Ni1 N2 1.965(6) . ?
Ni1 N1 2.035(6) . ?
Ni1 N4 1.998(6) . ?
S1 O1 1.431(6) . ?
S1 O2 1.441(5) . ?
S1 N2 1.570(6) . ?
S1 C3 1.803(7) . ?
S2 O3 1.406(6) . ?
S2 O4 1.443(5) . ?
S2 N3 1.571(6) . ?
S2 C14 1.813(7) . ?
S3 O6 1.438(6) . ?
S3 N4 1.565(6) . ?
S3 O5 1.438(6) . ?
S3 C25 1.779(7) . ?
N3 C13 1.480(9) . ?
N2 C2 1.466(9) . ?
N1 C12 1.474(9) . ?
N1 C1 1.468(9) . ?
N1 C23 1.479(9) . ?
N4 C24 1.464(9) . ?
N5 C35 1.487(9) . ?
N5 C34 1.482(10) . ?
N5 C37 1.528(10) . ?
N5 C36 1.444(12) . ?
C10 C11 1.509(10) . ?
C10 C3 1.404(10) . ?
C10 C9 1.380(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.519(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(11) . ?
C6 C4 1.384(11) . ?
C3 C4 1.419(10) . ?
C26 C27 1.513(10) . ?
C26 C28 1.372(11) . ?
C26 C25 1.425(10) . ?
C9 H9 0.9500 . ?
C9 C7 1.384(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 C8 1.505(11) . ?
C4 C5 1.503(10) . ?
C21 C14 1.398(11) . ?
C21 C22 1.528(11) . ?
C21 C20 1.394(11) . ?
C15 C14 1.405(11) . ?
C15 C17 1.404(11) . ?
C15 C16 1.502(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.374(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.395(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C29 C31 1.351(13) . ?
C29 C30 1.522(12) . ?
C32 C25 1.428(10) . ?
C32 C31 1.384(12) . ?
C32 C33 1.483(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C18 1.380(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 C19 1.524(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N1 85.8(2) . . ?
N3 Ni1 N4 116.2(3) . . ?
N2 Ni1 N3 122.6(3) . . ?
N2 Ni1 N1 85.1(2) . . ?
N2 Ni1 N4 119.4(3) . . ?
N4 Ni1 N1 85.3(2) . . ?
O1 S1 O2 116.1(3) . . ?
O1 S1 N2 112.7(3) . . ?
O1 S1 C3 107.7(3) . . ?
O2 S1 N2 107.7(3) . . ?
O2 S1 C3 107.1(3) . . ?
N2 S1 C3 104.8(3) . . ?
O3 S2 O4 117.0(3) . . ?
O3 S2 N3 111.6(3) . . ?
O3 S2 C14 107.2(3) . . ?
O4 S2 N3 107.8(3) . . ?
O4 S2 C14 106.1(3) . . ?
N3 S2 C14 106.6(3) . . ?
O6 S3 N4 113.6(3) . . ?
O6 S3 C25 105.2(3) . . ?
N4 S3 C25 106.9(3) . . ?
O5 S3 O6 114.1(3) . . ?
O5 S3 N4 108.1(3) . . ?
O5 S3 C25 108.5(3) . . ?
S2 N3 Ni1 126.4(3) . . ?
C13 N3 Ni1 111.0(4) . . ?
C13 N3 S2 115.6(5) . . ?
S1 N2 Ni1 129.2(3) . . ?
C2 N2 Ni1 111.7(4) . . ?
C2 N2 S1 115.4(5) . . ?
C12 N1 Ni1 107.5(4) . . ?
C12 N1 C23 111.8(5) . . ?
C1 N1 Ni1 106.8(4) . . ?
C1 N1 C12 112.2(6) . . ?
C1 N1 C23 112.1(6) . . ?
C23 N1 Ni1 106.0(4) . . ?
S3 N4 Ni1 130.5(4) . . ?
C24 N4 Ni1 111.1(5) . . ?
C24 N4 S3 116.7(5) . . ?
C35 N5 C37 108.6(6) . . ?
C34 N5 C35 108.4(6) . . ?
C34 N5 C37 108.8(6) . . ?
C36 N5 C35 109.1(7) . . ?
C36 N5 C34 111.9(7) . . ?
C36 N5 C37 110.0(7) . . ?
C3 C10 C11 124.1(6) . . ?
C9 C10 C11 116.8(6) . . ?
C9 C10 C3 119.1(7) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
N1 C12 C13 111.3(6) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.6(6) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 C1 107.0(6) . . ?
N2 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
N4 C24 H24A 110.3 . . ?
N4 C24 H24B 110.3 . . ?
N4 C24 C23 107.0(6) . . ?
H24A C24 H24B 108.6 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C7 C6 H6 118.4 . . ?
C4 C6 H6 118.4 . . ?
C4 C6 C7 123.1(7) . . ?
C10 C3 S1 118.1(5) . . ?
C10 C3 C4 119.7(7) . . ?
C4 C3 S1 122.2(6) . . ?
C28 C26 C27 116.1(7) . . ?
C28 C26 C25 118.0(7) . . ?
C25 C26 C27 125.9(7) . . ?
C10 C9 H9 118.6 . . ?
C10 C9 C7 122.8(7) . . ?
C7 C9 H9 118.6 . . ?
N3 C13 C12 108.6(6) . . ?
N3 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C6 C7 C8 121.1(7) . . ?
C9 C7 C6 117.1(7) . . ?
C9 C7 C8 121.7(7) . . ?
C6 C4 C3 118.1(7) . . ?
C6 C4 C5 117.2(6) . . ?
C3 C4 C5 124.7(7) . . ?
C14 C21 C22 124.7(7) . . ?
C20 C21 C14 118.4(7) . . ?
C20 C21 C22 116.9(7) . . ?
C14 C15 C16 126.4(7) . . ?
C17 C15 C14 116.9(7) . . ?
C17 C15 C16 116.6(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C23 C24 110.6(6) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C21 C14 S2 117.8(6) . . ?
C21 C14 C15 121.5(7) . . ?
C15 C14 S2 120.7(6) . . ?
C15 C17 H17 118.6 . . ?
C18 C17 C15 122.8(8) . . ?
C18 C17 H17 118.6 . . ?
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 . . ?
C26 C28 H28 118.6 . . ?
C26 C28 C29 122.9(8) . . ?
C29 C28 H28 118.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C28 C29 C30 120.3(9) . . ?
C31 C29 C28 118.0(7) . . ?
C31 C29 C30 121.6(9) . . ?
C25 C32 C33 123.6(7) . . ?
C31 C32 C25 117.6(7) . . ?
C31 C32 C33 118.8(7) . . ?
C26 C25 S3 121.8(5) . . ?
C26 C25 C32 119.5(7) . . ?
C32 C25 S3 118.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C31 C32 123.8(8) . . ?
C29 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C20 H20 119.2 . . ?
C18 C20 C21 121.7(8) . . ?
C18 C20 H20 119.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C18 C20 118.6(7) . . ?
C17 C18 C19 119.7(8) . . ?
C20 C18 C19 121.7(8) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Ni1 N3 C13 C12 -31.7(7) . . . . ?
Ni1 N2 C2 C1 -34.3(7) . . . . ?
Ni1 N1 C12 C13 -35.1(6) . . . . ?
Ni1 N1 C1 C2 -39.5(7) . . . . ?
Ni1 N1 C23 C24 -40.3(6) . . . . ?
Ni1 N4 C24 C23 -33.8(7) . . . . ?
S1 N2 C2 C1 165.4(5) . . . . ?
S1 C3 C4 C6 177.8(5) . . . . ?
S1 C3 C4 C5 -3.6(10) . . . . ?
S2 N3 C13 C12 175.6(5) . . . . ?
S3 N4 C24 C23 159.5(5) . . . . ?
O3 S2 N3 Ni1 -111.6(4) . . . . ?
O3 S2 N3 C13 36.3(6) . . . . ?
O3 S2 C14 C21 166.5(5) . . . . ?
O3 S2 C14 C15 -14.3(7) . . . . ?
O4 S2 N3 Ni1 18.2(5) . . . . ?
O4 S2 N3 C13 166.1(5) . . . . ?
O4 S2 C14 C21 40.7(6) . . . . ?
O4 S2 C14 C15 -140.1(6) . . . . ?
O1 S1 N2 Ni1 -106.5(5) . . . . ?
O1 S1 N2 C2 49.7(6) . . . . ?
O1 S1 C3 C10 177.6(5) . . . . ?
O1 S1 C3 C4 -2.3(7) . . . . ?
O2 S1 N2 Ni1 22.9(5) . . . . ?
O2 S1 N2 C2 179.1(5) . . . . ?
O2 S1 C3 C10 52.1(6) . . . . ?
O2 S1 C3 C4 -127.8(6) . . . . ?
O6 S3 N4 Ni1 -110.8(5) . . . . ?
O6 S3 N4 C24 52.9(6) . . . . ?
O6 S3 C25 C26 -22.3(7) . . . . ?
O6 S3 C25 C32 160.8(6) . . . . ?
N3 S2 C14 C21 -74.0(6) . . . . ?
N3 S2 C14 C15 105.2(6) . . . . ?
N2 S1 C3 C10 -62.1(6) . . . . ?
N2 S1 C3 C4 118.0(6) . . . . ?
N1 C12 C13 N3 44.6(8) . . . . ?
N1 C1 C2 N2 49.0(8) . . . . ?
N4 S3 C25 C26 98.8(6) . . . . ?
N4 S3 C25 C32 -78.1(6) . . . . ?
N4 C24 C23 N1 49.6(7) . . . . ?
O5 S3 N4 Ni1 16.9(6) . . . . ?
O5 S3 N4 C24 -179.4(5) . . . . ?
O5 S3 C25 C26 -144.7(6) . . . . ?
O5 S3 C25 C32 38.3(6) . . . . ?
C10 C3 C4 C6 -2.1(10) . . . . ?
C10 C3 C4 C5 176.5(7) . . . . ?
C10 C9 C7 C6 -1.6(10) . . . . ?
C10 C9 C7 C8 177.6(7) . . . . ?
C12 N1 C1 C2 -157.0(6) . . . . ?
C12 N1 C23 C24 76.5(7) . . . . ?
C11 C10 C3 S1 -1.3(9) . . . . ?
C11 C10 C3 C4 178.6(6) . . . . ?
C11 C10 C9 C7 -176.8(7) . . . . ?
C1 N1 C12 C13 82.0(7) . . . . ?
C1 N1 C23 C24 -156.5(6) . . . . ?
C3 S1 N2 Ni1 136.6(4) . . . . ?
C3 S1 N2 C2 -67.1(6) . . . . ?
C3 C10 C9 C7 1.7(10) . . . . ?
C26 C28 C29 C31 1.1(12) . . . . ?
C26 C28 C29 C30 178.8(8) . . . . ?
C9 C10 C3 S1 -179.7(5) . . . . ?
C9 C10 C3 C4 0.2(10) . . . . ?
C7 C6 C4 C3 2.3(10) . . . . ?
C7 C6 C4 C5 -176.4(7) . . . . ?
C4 C6 C7 C9 -0.5(10) . . . . ?
C4 C6 C7 C8 -179.7(7) . . . . ?
C21 C20 C18 C17 -2.7(12) . . . . ?
C21 C20 C18 C19 177.9(8) . . . . ?
C15 C17 C18 C20 3.6(12) . . . . ?
C15 C17 C18 C19 -176.9(7) . . . . ?
C27 C26 C28 C29 -178.2(7) . . . . ?
C27 C26 C25 S3 -1.6(10) . . . . ?
C27 C26 C25 C32 175.3(7) . . . . ?
C23 N1 C12 C13 -151.1(6) . . . . ?
C23 N1 C1 C2 76.2(7) . . . . ?
C14 S2 N3 Ni1 131.7(4) . . . . ?
C14 S2 N3 C13 -80.4(6) . . . . ?
C14 C21 C20 C18 -0.3(11) . . . . ?
C14 C15 C17 C18 -1.5(11) . . . . ?
C17 C15 C14 S2 179.3(5) . . . . ?
C17 C15 C14 C21 -1.5(10) . . . . ?
C22 C21 C14 S2 2.5(10) . . . . ?
C22 C21 C14 C15 -176.6(7) . . . . ?
C22 C21 C20 C18 178.9(7) . . . . ?
C28 C26 C25 S3 179.1(5) . . . . ?
C28 C26 C25 C32 -4.0(10) . . . . ?
C28 C29 C31 C32 -0.7(12) . . . . ?
C25 S3 N4 Ni1 133.6(5) . . . . ?
C25 S3 N4 C24 -62.7(6) . . . . ?
C25 C26 C28 C29 1.2(11) . . . . ?
C25 C32 C31 C29 -2.1(12) . . . . ?
C16 C15 C14 S2 0.9(10) . . . . ?
C16 C15 C14 C21 -179.9(7) . . . . ?
C16 C15 C17 C18 177.0(8) . . . . ?
C31 C32 C25 S3 -178.6(6) . . . . ?
C31 C32 C25 C26 4.4(10) . . . . ?
C20 C21 C14 S2 -178.4(6) . . . . ?
C20 C21 C14 C15 2.4(11) . . . . ?
C33 C32 C25 S3 2.5(10) . . . . ?
C33 C32 C25 C26 -174.5(7) . . . . ?
C33 C32 C31 C29 176.9(8) . . . . ?
C30 C29 C31 C32 -178.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_ni_mst_oh2
_database_code_depnum_ccdc_archive 'CCDC 1851173'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
kelsey.schulte@chem.tamu.edu
dunbar@chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H47 N4 Ni O7 S3, C4 H12 N, H2 O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C39 H66 N5 Ni O8.50 S3'
_chemical_formula_weight         895.85
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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      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                   8.9571(7)
_cell_length_b                   14.5969(11)
_cell_length_c                   18.6587(14)
_cell_angle_alpha                107.6400(10)
_cell_angle_beta                 99.2520(10)
_cell_angle_gamma                103.1570(10)
_cell_volume                     2193.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27420
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.48
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1240 before and 0.0355 after correction. The Ratio of minimum to maximum transmission is 0.7477. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.163
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33212
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.478
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8191
_reflns_number_total             8549
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008-2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.084
_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)+(0.0396P)²+1.4536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0792
_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, All O(H,H) groups
2. Restrained distances
 N5-C35 \\sim N5-C35A \\sim N5-C36 \\sim N5-C36A \\sim N5-C37 \\sim N5-C37A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C35A \\sim C36 \\sim C36A \\sim C37A \\sim C37 \\sim N5: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Fixed Sof: O9(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5)
5.a Free rotating group:
 O8(H8D,H8E)
5.b Rotating group:
 O7(H7A,H7B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B), C12(H12A,H12B), C1(H1A,H1B), C24(H24A,H24B),
 C13(H13A,H13B), C39(H39A,H39B), C40(H40A,H40B)
5.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C31(H31), C20(H20), C28(H28), C6(H6), C9(H9)
5.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C5(H5A,H5B,
 H5C), C11(H11A,H11B,H11C), C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C8(H8A,
 H8B,H8C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.15344(3) 0.27396(2) 0.68572(2) 0.01284(7) Uani 1 1 d . . . . .
S1 S 0.06781(4) 0.14483(3) 0.79966(2) 0.01699(8) Uani 1 1 d . . . . .
S3 S 0.38801(4) 0.18384(2) 0.58042(2) 0.01481(8) Uani 1 1 d . . . . .
S2 S 0.10482(4) 0.46807(2) 0.80759(2) 0.01671(8) Uani 1 1 d . . . . .
O6 O 0.36186(12) 0.07816(8) 0.54057(6) 0.0210(2) Uani 1 1 d . . . . .
O5 O 0.50109(12) 0.22646(8) 0.65607(6) 0.0210(2) Uani 1 1 d . . . . .
O7 O 0.36627(12) 0.31261(9) 0.76385(6) 0.0227(2) Uani 1 1 d . . . . .
H7A H 0.3980 0.2784 0.7252 0.034 Uiso 1 1 d GR . . . .
H7B H 0.3569 0.2809 0.7966 0.034 Uiso 1 1 d GR . . . .
O2 O -0.01563(13) 0.17324(8) 0.85957(6) 0.0233(2) Uani 1 1 d . . . . .
O1 O 0.23954(12) 0.17776(8) 0.82906(6) 0.0222(2) Uani 1 1 d . . . . .
O3 O 0.22063(14) 0.45286(8) 0.86325(6) 0.0236(2) Uani 1 1 d . . . . .
O4 O -0.05422(13) 0.44720(8) 0.81873(7) 0.0254(2) Uani 1 1 d . . . . .
N2 N 0.02611(14) 0.18058(9) 0.73012(7) 0.0157(2) Uani 1 1 d . . . . .
N1 N -0.06041(13) 0.23391(8) 0.60362(6) 0.0124(2) Uani 1 1 d . . . . .
N4 N 0.22976(13) 0.21094(9) 0.59053(7) 0.0152(2) Uani 1 1 d . . . . .
N3 N 0.11568(14) 0.41026(9) 0.72339(7) 0.0164(2) Uani 1 1 d . . . . .
N5 N 0.69739(15) 0.31813(11) 0.93407(7) 0.0243(3) Uani 1 1 d D U . . .
O8 O 0.22875(18) 0.36814(11) 0.98085(8) 0.0401(3) Uani 1 1 d . . . . .
H8D H 0.2375 0.3964 0.9463 0.060 Uiso 1 1 d G . . . .
H8E H 0.1922 0.3032 0.9579 0.060 Uiso 1 1 d G . . . .
C2 C -0.14448(16) 0.15454(11) 0.69446(8) 0.0158(3) Uani 1 1 d . . . . .
H2A H -0.1880 0.2085 0.7208 0.019 Uiso 1 1 calc R . . . .
H2B H -0.2020 0.0911 0.6993 0.019 Uiso 1 1 calc R . . . .
C23 C -0.02574(16) 0.21428(11) 0.52654(8) 0.0165(3) Uani 1 1 d . . . . .
H23A H 0.0115 0.2788 0.5185 0.020 Uiso 1 1 calc R . . . .
H23B H -0.1237 0.1729 0.4857 0.020 Uiso 1 1 calc R . . . .
C12 C -0.13073(16) 0.31842(10) 0.62256(8) 0.0153(3) Uani 1 1 d . . . . .
H12A H -0.1994 0.3103 0.6582 0.018 Uiso 1 1 calc R . . . .
H12B H -0.1965 0.3184 0.5745 0.018 Uiso 1 1 calc R . . . .
C21 C 0.32968(17) 0.64065(11) 0.82203(8) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.16978(17) 0.59966(10) 0.82072(8) 0.0160(3) Uani 1 1 d . . . . .
C1 C -0.16349(16) 0.14252(10) 0.60941(8) 0.0144(3) Uani 1 1 d . . . . .
H1A H -0.1336 0.0826 0.5817 0.017 Uiso 1 1 calc R . . . .
H1B H -0.2753 0.1329 0.5851 0.017 Uiso 1 1 calc R . . . .
C15 C 0.06751(17) 0.66068(11) 0.82923(8) 0.0188(3) Uani 1 1 d . . . . .
C26 C 0.52620(16) 0.35631(11) 0.55436(9) 0.0192(3) Uani 1 1 d . . . . .
C25 C 0.47298(15) 0.24987(10) 0.52233(8) 0.0154(3) Uani 1 1 d . . . . .
C32 C 0.49440(16) 0.19875(11) 0.44923(8) 0.0173(3) Uani 1 1 d . . . . .
C24 C 0.09999(16) 0.15968(11) 0.51955(8) 0.0174(3) Uani 1 1 d . . . . .
H24A H 0.0544 0.0886 0.5138 0.021 Uiso 1 1 calc R . . . .
H24B H 0.1403 0.1612 0.4734 0.021 Uiso 1 1 calc R . . . .
C13 C 0.00021(17) 0.41701(10) 0.66058(8) 0.0174(3) Uani 1 1 d . . . . .
H13A H 0.0541 0.4324 0.6214 0.021 Uiso 1 1 calc R . . . .
H13B H -0.0453 0.4721 0.6821 0.021 Uiso 1 1 calc R . . . .
C4 C 0.09332(18) -0.03773(11) 0.71124(8) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.13045(18) 0.76258(12) 0.84067(9) 0.0227(3) Uani 1 1 d . . . . .
H17 H 0.0627 0.8044 0.8468 0.027 Uiso 1 1 calc R . . . .
C31 C 0.57659(17) 0.25590(12) 0.41178(9) 0.0220(3) Uani 1 1 d . . . . .
H31 H 0.5934 0.2219 0.3630 0.026 Uiso 1 1 calc R . . . .
C20 C 0.38395(18) 0.74236(11) 0.83308(9) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.4911 0.7701 0.8336 0.025 Uiso 1 1 calc R . . . .
C10 C -0.13140(19) -0.04866(12) 0.77105(9) 0.0219(3) Uani 1 1 d . . . . .
C3 C 0.00583(18) 0.00957(11) 0.75981(8) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.60412(17) 0.40833(12) 0.51310(10) 0.0234(3) Uani 1 1 d . . . . .
H28 H 0.6378 0.4798 0.5337 0.028 Uiso 1 1 calc R . . . .
C34 C 0.67700(19) 0.26829(13) 0.84936(9) 0.0248(3) Uani 1 1 d . . . . .
H34A H 0.6916 0.3192 0.8248 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.5704 0.2210 0.8264 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.7556 0.2317 0.8410 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.0423(2) -0.14207(12) 0.67652(9) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.1031 -0.1743 0.6457 0.028 Uiso 1 1 calc R . . . .
C29 C 0.63431(18) 0.35969(12) 0.44299(10) 0.0246(3) Uani 1 1 d . . . . .
C18 C 0.28688(19) 0.80496(11) 0.84340(9) 0.0232(3) Uani 1 1 d . . . . .
C16 C -0.10613(18) 0.62718(12) 0.82802(10) 0.0260(3) Uani 1 1 d . . . . .
H16A H -0.1611 0.5676 0.7816 0.039 Uiso 1 1 calc GR . . . .
H16B H -0.1528 0.6815 0.8273 0.039 Uiso 1 1 calc GR . . . .
H16C H -0.1169 0.6107 0.8744 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.44890(18) 0.58178(12) 0.81364(10) 0.0243(3) Uani 1 1 d . . . . .
H22A H 0.4898 0.5762 0.8636 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.5365 0.6167 0.7971 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.3976 0.5144 0.7747 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.2378(2) 0.01803(12) 0.69294(10) 0.0257(3) Uani 1 1 d . . . . .
H5A H 0.2138 0.0711 0.6753 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.2678 -0.0290 0.6520 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.3254 0.0482 0.7397 0.039 Uiso 1 1 calc GR . . . .
C11 C -0.2364(2) -0.00850(13) 0.82065(11) 0.0294(4) Uani 1 1 d . . . . .
H11A H -0.1755 0.0247 0.8748 0.044 Uiso 1 1 calc GR . . . .
H11B H -0.3261 -0.0642 0.8167 0.044 Uiso 1 1 calc GR . . . .
H11C H -0.2757 0.0400 0.8025 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.43547(19) 0.08664(11) 0.40663(9) 0.0227(3) Uani 1 1 d . . . . .
H33A H 0.4939 0.0534 0.4345 0.034 Uiso 1 1 calc GR . . . .
H33B H 0.4518 0.0712 0.3541 0.034 Uiso 1 1 calc GR . . . .
H33C H 0.3224 0.0623 0.4036 0.034 Uiso 1 1 calc GR . . . .
C27 C 0.51201(19) 0.41760(12) 0.63273(10) 0.0268(3) Uani 1 1 d . . . . .
H27A H 0.4028 0.3959 0.6368 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.5406 0.4889 0.6388 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.5834 0.4078 0.6736 0.040 Uiso 1 1 calc GR . . . .
C7 C -0.0943(2) -0.20079(12) 0.68537(9) 0.0259(3) Uani 1 1 d . . . . .
C9 C -0.17805(19) -0.15273(12) 0.73263(9) 0.0252(3) Uani 1 1 d . . . . .
H9 H -0.2713 -0.1922 0.7393 0.030 Uiso 1 1 calc R . . . .
C8 C -0.1515(3) -0.31287(13) 0.64289(11) 0.0373(4) Uani 1 1 d . . . . .
H8A H -0.2081 -0.3274 0.5893 0.056 Uiso 1 1 calc GR . . . .
H8B H -0.2229 -0.3444 0.6690 0.056 Uiso 1 1 calc GR . . . .
H8C H -0.0607 -0.3397 0.6427 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.3502(2) 0.91538(13) 0.85661(13) 0.0372(4) Uani 1 1 d . . . . .
H19A H 0.3823 0.9232 0.8105 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.4417 0.9466 0.9016 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.2675 0.9481 0.8664 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.7312(2) 0.41797(16) 0.40346(13) 0.0393(5) Uani 1 1 d . . . . .
H30A H 0.8417 0.4183 0.4175 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.7254 0.4872 0.4201 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.6896 0.3862 0.3471 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.8574(5) 0.3896(3) 0.9703(4) 0.0317(11) Uani 0.775(5) 1 d D U P A 1
H36A H 0.9367 0.3547 0.9584 0.048 Uiso 0.775(5) 1 calc GR . P A 1
H36B H 0.8719 0.4170 1.0267 0.048 Uiso 0.775(5) 1 calc GR . P A 1
H36C H 0.8698 0.4446 0.9498 0.048 Uiso 0.775(5) 1 calc GR . P A 1
C35 C 0.5746(3) 0.3662(2) 0.95237(14) 0.0352(7) Uani 0.775(5) 1 d D U P A 1
H35A H 0.5769 0.4179 0.9288 0.053 Uiso 0.775(5) 1 calc GR . P A 1
H35B H 0.5941 0.3974 1.0088 0.053 Uiso 0.775(5) 1 calc GR . P A 1
H35C H 0.4707 0.3156 0.9318 0.053 Uiso 0.775(5) 1 calc GR . P A 1
C37 C 0.6828(4) 0.23323(19) 0.96775(14) 0.0391(7) Uani 0.775(5) 1 d D U P A 1
H37A H 0.5775 0.1845 0.9445 0.059 Uiso 0.775(5) 1 calc GR . P A 1
H37B H 0.6981 0.2617 1.0241 0.059 Uiso 0.775(5) 1 calc GR . P A 1
H37C H 0.7635 0.1995 0.9561 0.059 Uiso 0.775(5) 1 calc GR . P A 1
O9 O -0.0413(4) -0.0055(3) 1.00632(18) 0.0289(11) Uani 0.5 1 d . . P B -1
C38 C 0.1674(7) 0.1399(5) 1.0286(3) 0.0363(12) Uani 0.5 1 d . . P B -1
H38A H 0.0889 0.1736 1.0165 0.054 Uiso 0.5 1 calc GR . P B -1
H38B H 0.2634 0.1662 1.0134 0.054 Uiso 0.5 1 calc GR . P B -1
H38C H 0.1933 0.1526 1.0845 0.054 Uiso 0.5 1 calc GR . P B -1
C39 C 0.1014(7) 0.0294(5) 0.9850(4) 0.0350(15) Uani 0.5 1 d . . P B -1
H39A H 0.0792 0.0156 0.9285 0.042 Uiso 0.5 1 calc R . P B -1
H39B H 0.1784 -0.0056 0.9983 0.042 Uiso 0.5 1 calc R . P B -1
C40 C -0.1092(7) -0.1099(4) 0.9692(3) 0.0302(11) Uani 0.5 1 d . . P B -1
H40A H -0.0360 -0.1456 0.9854 0.036 Uiso 0.5 1 calc R . P B -1
H40B H -0.1290 -0.1278 0.9122 0.036 Uiso 0.5 1 calc R . P B -1
C41 C -0.2639(5) -0.1412(3) 0.9911(2) 0.0324(8) Uani 0.5 1 d . . P B -1
H41A H -0.3135 -0.2137 0.9644 0.049 Uiso 0.5 1 calc GR . P B -1
H41B H -0.3350 -0.1047 0.9758 0.049 Uiso 0.5 1 calc GR . P B -1
H41C H -0.2430 -0.1254 1.0474 0.049 Uiso 0.5 1 calc GR . P B -1
C35A C 0.6442(12) 0.4172(7) 0.9295(6) 0.046(2) Uani 0.225(5) 1 d D U P A 2
H35D H 0.7242 0.4592 0.9133 0.069 Uiso 0.225(5) 1 calc GR . P A 2
H35E H 0.6349 0.4561 0.9807 0.069 Uiso 0.225(5) 1 calc GR . P A 2
H35F H 0.5420 0.3954 0.8917 0.069 Uiso 0.225(5) 1 calc GR . P A 2
C36A C 0.8726(16) 0.3631(12) 0.9699(15) 0.029(3) Uani 0.225(5) 1 d D U P A 2
H36D H 0.9192 0.3099 0.9745 0.044 Uiso 0.225(5) 1 calc GR . P A 2
H36E H 0.8906 0.4132 1.0216 0.044 Uiso 0.225(5) 1 calc GR . P A 2
H36F H 0.9220 0.3953 0.9371 0.044 Uiso 0.225(5) 1 calc GR . P A 2
C37A C 0.6018(12) 0.2776(10) 0.9747(6) 0.051(2) Uani 0.225(5) 1 d D U P A 2
H37D H 0.4932 0.2468 0.9423 0.077 Uiso 0.225(5) 1 calc GR . P A 2
H37E H 0.6031 0.3309 1.0220 0.077 Uiso 0.225(5) 1 calc GR . P A 2
H37F H 0.6411 0.2263 0.9887 0.077 Uiso 0.225(5) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O7 2.0484(10) . ?
Ni1 N2 2.0311(12) . ?
Ni1 N1 2.0885(11) . ?
Ni1 N4 2.0383(12) . ?
Ni1 N3 2.0254(12) . ?
S1 O2 1.4522(11) . ?
S1 O1 1.4596(11) . ?
S1 N2 1.5617(12) . ?
S1 C3 1.7993(15) . ?
S3 O6 1.4394(11) . ?
S3 O5 1.4582(11) . ?
S3 N4 1.5803(11) . ?
S3 C25 1.8021(14) . ?
S2 O3 1.4498(11) . ?
S2 O4 1.4496(11) . ?
S2 N3 1.5725(12) . ?
S2 C14 1.8024(14) . ?
O7 H7A 0.8738 . ?
O7 H7B 0.8749 . ?
N2 C2 1.4756(17) . ?
N1 C23 1.4769(17) . ?
N1 C12 1.4848(17) . ?
N1 C1 1.4841(17) . ?
N4 C24 1.4742(17) . ?
N3 C13 1.4764(18) . ?
N5 C34 1.4868(19) . ?
N5 C36 1.477(4) . ?
N5 C35 1.465(3) . ?
N5 C37 1.540(3) . ?
N5 C35A 1.644(9) . ?
N5 C36A 1.506(13) . ?
N5 C37A 1.382(8) . ?
O8 H8D 0.8691 . ?
O8 H8E 0.8699 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.5195(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5210(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5150(19) . ?
C21 C14 1.414(2) . ?
C21 C20 1.392(2) . ?
C21 C22 1.514(2) . ?
C14 C15 1.411(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C15 C17 1.401(2) . ?
C15 C16 1.515(2) . ?
C26 C25 1.417(2) . ?
C26 C28 1.394(2) . ?
C26 C27 1.508(2) . ?
C25 C32 1.409(2) . ?
C32 C31 1.402(2) . ?
C32 C33 1.507(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C4 C3 1.417(2) . ?
C4 C6 1.392(2) . ?
C4 C5 1.511(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(2) . ?
C31 H31 0.9500 . ?
C31 C29 1.383(2) . ?
C20 H20 0.9500 . ?
C20 C18 1.392(2) . ?
C10 C3 1.412(2) . ?
C10 C11 1.512(2) . ?
C10 C9 1.397(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C29 C30 1.507(2) . ?
C18 C19 1.509(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 C9 1.382(2) . ?
C7 C8 1.506(2) . ?
C9 H9 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O9 C39 1.428(7) . ?
O9 C40 1.406(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.494(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.518(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ni1 N1 178.44(4) . . ?
N2 Ni1 O7 97.23(5) . . ?
N2 Ni1 N1 83.85(5) . . ?
N2 Ni1 N4 118.00(5) . . ?
N4 Ni1 O7 95.49(5) . . ?
N4 Ni1 N1 83.00(5) . . ?
N3 Ni1 O7 96.26(5) . . ?
N3 Ni1 N2 109.42(5) . . ?
N3 Ni1 N1 84.41(5) . . ?
N3 Ni1 N4 128.98(5) . . ?
O2 S1 O1 113.43(7) . . ?
O2 S1 N2 114.30(6) . . ?
O2 S1 C3 106.59(7) . . ?
O1 S1 N2 108.44(6) . . ?
O1 S1 C3 107.50(7) . . ?
N2 S1 C3 106.10(7) . . ?
O6 S3 O5 114.89(6) . . ?
O6 S3 N4 112.76(6) . . ?
O6 S3 C25 107.50(6) . . ?
O5 S3 N4 108.41(6) . . ?
O5 S3 C25 105.31(6) . . ?
N4 S3 C25 107.47(6) . . ?
O3 S2 N3 108.77(7) . . ?
O3 S2 C14 105.96(7) . . ?
O4 S2 O3 114.79(7) . . ?
O4 S2 N3 114.08(7) . . ?
O4 S2 C14 106.95(7) . . ?
N3 S2 C14 105.55(6) . . ?
Ni1 O7 H7A 86.4 . . ?
Ni1 O7 H7B 110.0 . . ?
H7A O7 H7B 109.9 . . ?
S1 N2 Ni1 133.81(7) . . ?
C2 N2 Ni1 110.29(8) . . ?
C2 N2 S1 115.22(9) . . ?
C23 N1 Ni1 107.70(8) . . ?
C23 N1 C12 110.85(11) . . ?
C23 N1 C1 111.88(11) . . ?
C12 N1 Ni1 108.56(8) . . ?
C1 N1 Ni1 106.57(8) . . ?
C1 N1 C12 111.07(10) . . ?
S3 N4 Ni1 132.74(7) . . ?
C24 N4 Ni1 112.73(8) . . ?
C24 N4 S3 112.73(9) . . ?
S2 N3 Ni1 126.50(7) . . ?
C13 N3 Ni1 108.26(8) . . ?
C13 N3 S2 114.45(10) . . ?
C34 N5 C37 105.47(14) . . ?
C34 N5 C35A 97.0(4) . . ?
C34 N5 C36A 107.0(10) . . ?
C36 N5 C34 110.7(3) . . ?
C36 N5 C37 107.8(3) . . ?
C35 N5 C34 113.27(14) . . ?
C35 N5 C36 111.5(2) . . ?
C35 N5 C37 107.77(19) . . ?
C36A N5 C35A 101.8(7) . . ?
C37A N5 C34 122.0(5) . . ?
C37A N5 C35A 105.2(7) . . ?
C37A N5 C36A 119.2(11) . . ?
H8D O8 H8E 109.6 . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
N2 C2 C1 107.67(11) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
N1 C23 H23A 109.4 . . ?
N1 C23 H23B 109.4 . . ?
N1 C23 C24 110.97(11) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
N1 C12 C13 109.48(11) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C14 C21 C22 124.50(13) . . ?
C20 C21 C14 118.58(13) . . ?
C20 C21 C22 116.91(13) . . ?
C21 C14 S2 117.22(11) . . ?
C15 C14 S2 122.39(11) . . ?
C15 C14 C21 120.39(13) . . ?
N1 C1 C2 109.08(11) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C14 C15 C16 126.30(14) . . ?
C17 C15 C14 117.93(13) . . ?
C17 C15 C16 115.76(13) . . ?
C25 C26 C27 124.21(14) . . ?
C28 C26 C25 118.44(14) . . ?
C28 C26 C27 117.27(14) . . ?
C26 C25 S3 117.64(11) . . ?
C32 C25 S3 122.00(11) . . ?
C32 C25 C26 120.27(13) . . ?
C25 C32 C33 125.66(13) . . ?
C31 C32 C25 118.08(13) . . ?
C31 C32 C33 116.25(13) . . ?
N4 C24 C23 108.00(11) . . ?
N4 C24 H24A 110.1 . . ?
N4 C24 H24B 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N3 C13 C12 109.90(11) . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C3 C4 C5 124.19(14) . . ?
C6 C4 C3 118.52(14) . . ?
C6 C4 C5 117.28(14) . . ?
C15 C17 H17 118.6 . . ?
C18 C17 C15 122.88(14) . . ?
C18 C17 H17 118.6 . . ?
C32 C31 H31 118.6 . . ?
C29 C31 C32 122.73(15) . . ?
C29 C31 H31 118.6 . . ?
C21 C20 H20 118.8 . . ?
C21 C20 C18 122.35(14) . . ?
C18 C20 H20 118.8 . . ?
C3 C10 C11 125.83(15) . . ?
C9 C10 C3 118.24(14) . . ?
C9 C10 C11 115.92(14) . . ?
C4 C3 S1 117.62(11) . . ?
C10 C3 S1 122.12(12) . . ?
C10 C3 C4 120.10(14) . . ?
C26 C28 H28 118.8 . . ?
C29 C28 C26 122.46(14) . . ?
C29 C28 H28 118.8 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C6 H6 118.8 . . ?
C7 C6 C4 122.39(15) . . ?
C7 C6 H6 118.8 . . ?
C31 C29 C28 117.88(14) . . ?
C31 C29 C30 121.11(16) . . ?
C28 C29 C30 120.97(16) . . ?
C17 C18 C20 117.84(14) . . ?
C17 C18 C19 121.12(15) . . ?
C20 C18 C19 121.04(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C7 C8 120.95(16) . . ?
C9 C7 C6 117.90(15) . . ?
C9 C7 C8 121.13(16) . . ?
C10 C9 H9 118.6 . . ?
C7 C9 C10 122.80(15) . . ?
C7 C9 H9 118.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 O9 C39 111.5(4) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
O9 C39 C38 107.9(5) . . ?
O9 C39 H39A 110.1 . . ?
O9 C39 H39B 110.1 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O9 C40 H40A 109.9 . . ?
O9 C40 H40B 109.9 . . ?
O9 C40 C41 108.9(4) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C35A H35D 109.5 . . ?
N5 C35A H35E 109.5 . . ?
N5 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N5 C36A H36D 109.5 . . ?
N5 C36A H36E 109.5 . . ?
N5 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N5 C37A H37D 109.5 . . ?
N5 C37A H37E 109.5 . . ?
N5 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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
Ni1 N2 C2 C1 37.64(13) . . . . ?
Ni1 N1 C23 C24 39.17(13) . . . . ?
Ni1 N1 C12 C13 30.92(12) . . . . ?
Ni1 N1 C1 C2 41.19(12) . . . . ?
Ni1 N4 C24 C23 30.83(13) . . . . ?
Ni1 N3 C13 C12 41.76(13) . . . . ?
S1 N2 C2 C1 -150.52(10) . . . . ?
S3 N4 C24 C23 -162.47(9) . . . . ?
S3 C25 C32 C31 -173.31(11) . . . . ?
S3 C25 C32 C33 7.1(2) . . . . ?
S2 N3 C13 C12 -105.18(12) . . . . ?
S2 C14 C15 C17 178.76(11) . . . . ?
S2 C14 C15 C16 -0.6(2) . . . . ?
O6 S3 N4 Ni1 119.46(9) . . . . ?
O6 S3 N4 C24 -43.74(12) . . . . ?
O6 S3 C25 C26 -172.81(10) . . . . ?
O6 S3 C25 C32 3.90(13) . . . . ?
O5 S3 N4 Ni1 -8.90(11) . . . . ?
O5 S3 N4 C24 -172.10(10) . . . . ?
O5 S3 C25 C26 -49.87(12) . . . . ?
O5 S3 C25 C32 126.84(12) . . . . ?
O2 S1 N2 Ni1 118.00(10) . . . . ?
O2 S1 N2 C2 -51.37(12) . . . . ?
O2 S1 C3 C4 -167.55(11) . . . . ?
O2 S1 C3 C10 17.04(14) . . . . ?
O1 S1 N2 Ni1 -9.62(12) . . . . ?
O1 S1 N2 C2 -179.00(10) . . . . ?
O1 S1 C3 C4 -45.61(13) . . . . ?
O1 S1 C3 C10 138.97(12) . . . . ?
O3 S2 N3 Ni1 38.42(10) . . . . ?
O3 S2 N3 C13 178.30(9) . . . . ?
O3 S2 C14 C21 49.54(12) . . . . ?
O3 S2 C14 C15 -130.64(12) . . . . ?
O4 S2 N3 Ni1 -91.14(9) . . . . ?
O4 S2 N3 C13 48.74(12) . . . . ?
O4 S2 C14 C21 172.44(11) . . . . ?
O4 S2 C14 C15 -7.74(14) . . . . ?
N2 S1 C3 C4 70.25(13) . . . . ?
N2 S1 C3 C10 -105.16(13) . . . . ?
N2 C2 C1 N1 -52.86(14) . . . . ?
N1 C23 C24 N4 -46.45(15) . . . . ?
N1 C12 C13 N3 -48.80(15) . . . . ?
N4 S3 C25 C26 65.55(12) . . . . ?
N4 S3 C25 C32 -117.74(12) . . . . ?
N3 S2 C14 C21 -65.73(12) . . . . ?
N3 S2 C14 C15 114.09(12) . . . . ?
C23 N1 C12 C13 -87.19(13) . . . . ?
C23 N1 C1 C2 158.66(11) . . . . ?
C12 N1 C23 C24 157.80(11) . . . . ?
C12 N1 C1 C2 -76.88(13) . . . . ?
C21 C14 C15 C17 -1.4(2) . . . . ?
C21 C14 C15 C16 179.19(14) . . . . ?
C21 C20 C18 C17 -1.4(2) . . . . ?
C21 C20 C18 C19 178.95(15) . . . . ?
C14 S2 N3 Ni1 151.75(8) . . . . ?
C14 S2 N3 C13 -68.37(11) . . . . ?
C14 C21 C20 C18 0.5(2) . . . . ?
C14 C15 C17 C18 0.4(2) . . . . ?
C1 N1 C23 C24 -77.62(14) . . . . ?
C1 N1 C12 C13 147.78(11) . . . . ?
C15 C17 C18 C20 1.0(2) . . . . ?
C15 C17 C18 C19 -179.42(16) . . . . ?
C26 C25 C32 C31 3.3(2) . . . . ?
C26 C25 C32 C33 -176.32(13) . . . . ?
C26 C28 C29 C31 3.5(2) . . . . ?
C26 C28 C29 C30 -174.61(15) . . . . ?
C25 S3 N4 Ni1 -122.25(9) . . . . ?
C25 S3 N4 C24 74.55(11) . . . . ?
C25 C26 C28 C29 -1.5(2) . . . . ?
C25 C32 C31 C29 -1.2(2) . . . . ?
C32 C31 C29 C28 -2.1(2) . . . . ?
C32 C31 C29 C30 175.99(15) . . . . ?
C4 C6 C7 C9 -2.2(2) . . . . ?
C4 C6 C7 C8 176.09(15) . . . . ?
C20 C21 C14 S2 -179.18(11) . . . . ?
C20 C21 C14 C15 1.0(2) . . . . ?
C3 S1 N2 Ni1 -124.85(10) . . . . ?
C3 S1 N2 C2 65.78(11) . . . . ?
C3 C4 C6 C7 2.6(2) . . . . ?
C3 C10 C9 C7 1.1(2) . . . . ?
C28 C26 C25 S3 174.73(11) . . . . ?
C28 C26 C25 C32 -2.0(2) . . . . ?
C6 C4 C3 S1 -176.65(11) . . . . ?
C6 C4 C3 C10 -1.1(2) . . . . ?
C6 C7 C9 C10 0.3(2) . . . . ?
C16 C15 C17 C18 179.88(15) . . . . ?
C22 C21 C14 S2 -0.36(19) . . . . ?
C22 C21 C14 C15 179.82(14) . . . . ?
C22 C21 C20 C18 -178.44(14) . . . . ?
C5 C4 C3 S1 2.0(2) . . . . ?
C5 C4 C3 C10 177.48(14) . . . . ?
C5 C4 C6 C7 -176.12(14) . . . . ?
C11 C10 C3 S1 -4.3(2) . . . . ?
C11 C10 C3 C4 -179.62(14) . . . . ?
C11 C10 C9 C7 -179.82(15) . . . . ?
C33 C32 C31 C29 178.45(14) . . . . ?
C27 C26 C25 S3 -1.82(19) . . . . ?
C27 C26 C25 C32 -178.59(13) . . . . ?
C27 C26 C28 C29 175.32(14) . . . . ?
C9 C10 C3 S1 174.68(11) . . . . ?
C9 C10 C3 C4 -0.6(2) . . . . ?
C8 C7 C9 C10 -177.98(15) . . . . ?
C39 O9 C40 C41 -177.3(4) . . . . ?
C40 O9 C39 C38 -178.4(5) . . . . ?

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

data_fe_mst
_database_code_depnum_ccdc_archive 'CCDC 1851170'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
kelsey.schulte@chem.tamu.edu
dunbar@chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H45 Fe N4 O6 S3, C4 H12 N'
_chemical_formula_sum            'C37 H57 Fe N5 O6 S3'
_chemical_formula_weight         819.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   21.1950(6)
_cell_length_b                   9.0313(3)
_cell_length_c                   21.2797(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.9100(10)
_cell_angle_gamma                90
_cell_volume                     4058.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33077
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0774 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.9533. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86232
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Quest
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6523
_reflns_number_total             7855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008-2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.110
_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)+(0.0300P)²+6.8578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0977
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C13(H13A,H13B), C12(H12A,H12B), C23(H23A,H23B),
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C20(H20), C28(H28), C31(H31)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C30(H30A,H30B,
 H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_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
Fe1 Fe 0.30064(2) 0.50297(4) 0.52272(2) 0.01290(10) Uani 1 1 d . . . . .
O1 O 0.31415(8) 0.2996(2) 0.69938(8) 0.0216(4) Uani 1 1 d . . . . .
S1 S 0.34758(3) 0.41092(7) 0.66610(3) 0.01592(14) Uani 1 1 d . . . . .
N1 N 0.33510(10) 0.3277(2) 0.46529(9) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.38495(12) 0.2494(3) 0.50548(12) 0.0171(5) Uani 1 1 d . . . . .
H1A H 0.4254 0.3042 0.5054 0.021 Uiso 1 1 calc R . . . .
H1B H 0.3913 0.1492 0.4882 0.021 Uiso 1 1 calc R . . . .
S2 S 0.37179(3) 0.79649(7) 0.48104(3) 0.01687(15) Uani 1 1 d . . . . .
O2 O 0.32647(9) 0.5610(2) 0.67557(8) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.34560(10) 0.3836(2) 0.59311(10) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.36623(12) 0.2369(3) 0.57256(12) 0.0175(5) Uani 1 1 d . . . . .
H2A H 0.3314 0.1645 0.5743 0.021 Uiso 1 1 calc R . . . .
H2B H 0.4028 0.2021 0.6008 0.021 Uiso 1 1 calc R . . . .
N3 N 0.35277(10) 0.6289(2) 0.46956(10) 0.0175(5) Uani 1 1 d . . . . .
S3 S 0.15081(3) 0.51583(7) 0.48728(3) 0.01579(14) Uani 1 1 d . . . . .
O3 O 0.32672(9) 0.8600(2) 0.52089(8) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.42904(12) 0.3955(3) 0.69635(11) 0.0162(5) Uani 1 1 d . . . . .
N4 N 0.21529(10) 0.4276(2) 0.48716(10) 0.0169(5) Uani 1 1 d . . . . .
O4 O 0.43756(9) 0.8146(2) 0.50240(9) 0.0268(5) Uani 1 1 d . . . . .
C4 C 0.46921(13) 0.5180(3) 0.68879(12) 0.0219(6) Uani 1 1 d . . . . .
O5 O 0.12497(8) 0.5538(2) 0.42484(8) 0.0199(4) Uani 1 1 d . . . . .
N5 N 0.19425(10) 0.9369(2) 0.63162(10) 0.0186(5) Uani 1 1 d . . . . .
C5 C 0.44936(15) 0.6580(3) 0.65382(15) 0.0350(7) Uani 1 1 d . . . . .
H5A H 0.4260 0.6325 0.6135 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.4870 0.7158 0.6460 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.4221 0.7167 0.6793 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.53188(13) 0.5077(4) 0.71381(13) 0.0277(7) Uani 1 1 d . . . . .
H6 H 0.5590 0.5905 0.7101 0.033 Uiso 1 1 calc R . . . .
O6 O 0.16177(8) 0.6381(2) 0.53108(8) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.55625(13) 0.3823(4) 0.74381(13) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.62506(14) 0.3747(5) 0.76932(17) 0.0466(9) Uani 1 1 d . . . . .
H8A H 0.6358 0.2726 0.7816 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.6320 0.4395 0.8062 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.6520 0.4070 0.7367 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.51652(13) 0.2627(3) 0.74866(12) 0.0242(6) Uani 1 1 d . . . . .
H9 H 0.5332 0.1752 0.7685 0.029 Uiso 1 1 calc R . . . .
C10 C 0.45299(12) 0.2644(3) 0.72571(12) 0.0185(6) Uani 1 1 d . . . . .
C11 C 0.41670(13) 0.1224(3) 0.73365(13) 0.0246(6) Uani 1 1 d . . . . .
H11A H 0.3969 0.0904 0.6926 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.3839 0.1392 0.7626 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.4458 0.0454 0.7509 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.35918(12) 0.8842(3) 0.40487(11) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.39475(13) 0.5435(3) 0.43117(13) 0.0218(6) Uani 1 1 d . . . . .
H13A H 0.4350 0.5202 0.4563 0.026 Uiso 1 1 calc R . . . .
H13B H 0.4045 0.6016 0.3938 0.026 Uiso 1 1 calc R . . . .
C12 C 0.36030(13) 0.4013(3) 0.41073(12) 0.0199(6) Uani 1 1 d . . . . .
H12A H 0.3250 0.4245 0.3787 0.024 Uiso 1 1 calc R . . . .
H12B H 0.3899 0.3337 0.3913 0.024 Uiso 1 1 calc R . . . .
C15 C 0.29705(12) 0.8853(3) 0.37514(12) 0.0176(5) Uani 1 1 d . . . . .
C16 C 0.24064(12) 0.8181(3) 0.40347(13) 0.0258(6) Uani 1 1 d . . . . .
H16A H 0.2021 0.8389 0.3761 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.2368 0.8610 0.4453 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.2465 0.7107 0.4074 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.28618(13) 0.9540(3) 0.31704(12) 0.0202(6) Uani 1 1 d . . . . .
H17 H 0.2446 0.9526 0.2966 0.024 Uiso 1 1 calc R . . . .
C18 C 0.33366(13) 1.0250(3) 0.28754(12) 0.0219(6) Uani 1 1 d . . . . .
C19 C 0.32021(16) 1.1027(4) 0.22550(13) 0.0340(7) Uani 1 1 d . . . . .
H19A H 0.3448 1.0566 0.1938 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.3320 1.2073 0.2302 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.2750 1.0951 0.2119 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.39432(12) 1.0216(3) 0.31754(12) 0.0187(6) Uani 1 1 d . . . . .
H20 H 0.4274 1.0696 0.2979 0.022 Uiso 1 1 calc R . . . .
C21 C 0.40906(12) 0.9511(3) 0.37523(12) 0.0166(5) Uani 1 1 d . . . . .
C22 C 0.47780(12) 0.9515(3) 0.40011(13) 0.0243(6) Uani 1 1 d . . . . .
H22A H 0.5032 0.9967 0.3688 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.4920 0.8495 0.4083 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.4829 1.0085 0.4394 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.28013(12) 0.2309(3) 0.44674(12) 0.0178(5) Uani 1 1 d . . . . .
H23A H 0.2755 0.1570 0.4804 0.021 Uiso 1 1 calc R . . . .
H23B H 0.2880 0.1768 0.4077 0.021 Uiso 1 1 calc R . . . .
C24 C 0.21900(12) 0.3194(3) 0.43561(12) 0.0199(6) Uani 1 1 d . . . . .
H24A H 0.2181 0.3719 0.3947 0.024 Uiso 1 1 calc R . . . .
H24B H 0.1822 0.2518 0.4342 0.024 Uiso 1 1 calc R . . . .
C25 C 0.09514(12) 0.3941(3) 0.52103(12) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.10265(12) 0.3677(3) 0.58656(12) 0.0192(6) Uani 1 1 d . . . . .
C27 C 0.15589(14) 0.4314(3) 0.63055(13) 0.0246(6) Uani 1 1 d . . . . .
H27A H 0.1966 0.4090 0.6141 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.1547 0.3874 0.6725 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.1507 0.5389 0.6334 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.05861(13) 0.2777(3) 0.61294(13) 0.0246(6) Uani 1 1 d . . . . .
H28 H 0.0631 0.2606 0.6571 0.030 Uiso 1 1 calc R . . . .
C29 C 0.00830(13) 0.2118(3) 0.57727(14) 0.0264(6) Uani 1 1 d . . . . .
C30 C -0.04061(14) 0.1192(4) 0.60739(17) 0.0387(8) Uani 1 1 d . . . . .
H30A H -0.0525 0.0342 0.5803 0.058 Uiso 1 1 calc GR . . . .
H30B H -0.0782 0.1796 0.6126 0.058 Uiso 1 1 calc GR . . . .
H30C H -0.0228 0.0840 0.6487 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.00367(13) 0.2356(3) 0.51307(14) 0.0263(7) Uani 1 1 d . . . . .
H31 H -0.0296 0.1883 0.4879 0.032 Uiso 1 1 calc R . . . .
C32 C 0.04554(12) 0.3261(3) 0.48316(13) 0.0213(6) Uani 1 1 d . . . . .
C33 C 0.03246(13) 0.3437(3) 0.41264(13) 0.0286(7) Uani 1 1 d . . . . .
H33A H 0.0710 0.3219 0.3921 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.0190 0.4456 0.4029 0.043 Uiso 1 1 calc GR . . . .
H33C H -0.0012 0.2750 0.3972 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.19375(14) 0.9844(3) 0.56431(13) 0.0268(6) Uani 1 1 d . . . . .
H34A H 0.1788 0.9025 0.5367 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.2367 1.0123 0.5552 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.1654 1.0695 0.5569 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.21249(15) 1.0632(3) 0.67406(14) 0.0316(7) Uani 1 1 d . . . . .
H35A H 0.2536 1.1022 0.6640 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.2155 1.0294 0.7180 0.047 Uiso 1 1 calc GR . . . .
H35C H 0.1804 1.1412 0.6682 0.047 Uiso 1 1 calc GR . . . .
C36 C 0.12978(12) 0.8835(3) 0.64328(13) 0.0234(6) Uani 1 1 d . . . . .
H36A H 0.0989 0.9627 0.6335 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.1292 0.8549 0.6877 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.1188 0.7977 0.6163 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.24132(13) 0.8130(3) 0.64469(13) 0.0240(6) Uani 1 1 d . . . . .
H37A H 0.2292 0.7285 0.6174 0.036 Uiso 1 1 calc GR . . . .
H37B H 0.2417 0.7829 0.6890 0.036 Uiso 1 1 calc GR . . . .
H37C H 0.2836 0.8472 0.6362 0.036 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.165(2) . ?
Fe1 N2 2.017(2) . ?
Fe1 N3 2.002(2) . ?
Fe1 N4 2.018(2) . ?
O1 S1 1.4489(19) . ?
S1 O2 1.4465(19) . ?
S1 N2 1.570(2) . ?
S1 C3 1.796(3) . ?
N1 C1 1.481(3) . ?
N1 C12 1.477(3) . ?
N1 C23 1.483(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(4) . ?
S2 N3 1.580(2) . ?
S2 O3 1.4489(19) . ?
S2 O4 1.438(2) . ?
S2 C14 1.803(3) . ?
N2 C2 1.474(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C13 1.476(3) . ?
S3 N4 1.582(2) . ?
S3 O5 1.4347(19) . ?
S3 O6 1.4506(19) . ?
S3 C25 1.806(3) . ?
C3 C4 1.414(4) . ?
C3 C10 1.413(4) . ?
N4 C24 1.476(3) . ?
C4 C5 1.508(4) . ?
C4 C6 1.391(4) . ?
N5 C34 1.494(3) . ?
N5 C35 1.485(3) . ?
N5 C36 1.490(3) . ?
N5 C37 1.509(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 C8 1.513(4) . ?
C7 C9 1.379(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.513(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.411(4) . ?
C14 C21 1.412(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C16 1.512(4) . ?
C15 C17 1.385(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 C19 1.501(4) . ?
C18 C20 1.386(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 C22 1.507(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.410(4) . ?
C25 C32 1.409(4) . ?
C26 C27 1.516(4) . ?
C26 C28 1.392(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C29 C30 1.516(4) . ?
C29 C31 1.378(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.399(4) . ?
C32 C33 1.511(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 82.40(8) . . ?
N2 Fe1 N4 116.72(9) . . ?
N3 Fe1 N1 82.35(8) . . ?
N3 Fe1 N2 118.33(9) . . ?
N3 Fe1 N4 119.99(9) . . ?
N4 Fe1 N1 82.91(8) . . ?
O1 S1 N2 113.70(11) . . ?
O1 S1 C3 105.45(11) . . ?
O2 S1 O1 114.31(11) . . ?
O2 S1 N2 107.61(11) . . ?
O2 S1 C3 108.79(12) . . ?
N2 S1 C3 106.61(11) . . ?
C1 N1 Fe1 106.36(15) . . ?
C1 N1 C23 112.18(19) . . ?
C12 N1 Fe1 106.09(15) . . ?
C12 N1 C1 112.39(19) . . ?
C12 N1 C23 112.6(2) . . ?
C23 N1 Fe1 106.61(14) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.3(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N3 S2 C14 105.40(11) . . ?
O3 S2 N3 107.32(11) . . ?
O3 S2 C14 107.32(11) . . ?
O4 S2 N3 112.65(12) . . ?
O4 S2 O3 116.10(12) . . ?
O4 S2 C14 107.41(11) . . ?
S1 N2 Fe1 128.44(12) . . ?
C2 N2 Fe1 113.17(15) . . ?
C2 N2 S1 116.84(17) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
N2 C2 C1 108.7(2) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
S2 N3 Fe1 127.05(12) . . ?
C13 N3 Fe1 113.84(16) . . ?
C13 N3 S2 115.35(17) . . ?
N4 S3 C25 106.73(12) . . ?
O5 S3 N4 112.35(11) . . ?
O5 S3 O6 116.13(11) . . ?
O5 S3 C25 107.65(11) . . ?
O6 S3 N4 107.07(11) . . ?
O6 S3 C25 106.37(11) . . ?
C4 C3 S1 117.9(2) . . ?
C10 C3 S1 121.44(19) . . ?
C10 C3 C4 120.6(2) . . ?
S3 N4 Fe1 125.18(12) . . ?
C24 N4 Fe1 113.51(15) . . ?
C24 N4 S3 115.82(17) . . ?
C3 C4 C5 124.5(2) . . ?
C6 C4 C3 118.0(3) . . ?
C6 C4 C5 117.5(3) . . ?
C34 N5 C37 109.9(2) . . ?
C35 N5 C34 110.1(2) . . ?
C35 N5 C36 110.0(2) . . ?
C35 N5 C37 108.9(2) . . ?
C36 N5 C34 108.7(2) . . ?
C36 N5 C37 109.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 118.7 . . ?
C7 C6 C4 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 C9 118.1(3) . . ?
C9 C7 C8 120.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9 118.6 . . ?
C7 C9 C10 122.9(3) . . ?
C10 C9 H9 118.6 . . ?
C3 C10 C11 126.4(2) . . ?
C9 C10 C3 117.7(2) . . ?
C9 C10 C11 115.9(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C14 S2 117.83(19) . . ?
C15 C14 C21 120.1(2) . . ?
C21 C14 S2 122.03(19) . . ?
N3 C13 H13A 110.2 . . ?
N3 C13 H13B 110.2 . . ?
N3 C13 C12 107.6(2) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
N1 C12 C13 110.6(2) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C15 C16 123.9(2) . . ?
C17 C15 C14 118.7(2) . . ?
C17 C15 C16 117.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 118.7 . . ?
C15 C17 C18 122.6(2) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 121.6(3) . . ?
C20 C18 C17 117.5(2) . . ?
C20 C18 C19 120.9(3) . . ?
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 . . ?
C18 C20 H20 118.5 . . ?
C18 C20 C21 123.0(2) . . ?
C21 C20 H20 118.5 . . ?
C14 C21 C22 125.6(2) . . ?
C20 C21 C14 118.0(2) . . ?
C20 C21 C22 116.4(2) . . ?
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 . . ?
N1 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
N1 C23 C24 111.8(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N4 C24 C23 109.3(2) . . ?
N4 C24 H24A 109.8 . . ?
N4 C24 H24B 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 S3 118.3(2) . . ?
C32 C25 S3 121.2(2) . . ?
C32 C25 C26 120.5(2) . . ?
C25 C26 C27 124.1(2) . . ?
C28 C26 C25 118.3(2) . . ?
C28 C26 C27 117.5(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 118.7 . . ?
C29 C28 C26 122.7(3) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 121.7(3) . . ?
C31 C29 C28 117.5(3) . . ?
C31 C29 C30 120.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31 118.4 . . ?
C29 C31 C32 123.2(3) . . ?
C32 C31 H31 118.4 . . ?
C25 C32 C33 125.9(2) . . ?
C31 C32 C25 117.7(2) . . ?
C31 C32 C33 116.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Fe1 N1 C1 C2 38.7(2) . . . . ?
Fe1 N1 C12 C13 39.0(2) . . . . ?
Fe1 N1 C23 C24 35.4(2) . . . . ?
Fe1 N2 C2 C1 34.4(2) . . . . ?
Fe1 N3 C13 C12 35.0(3) . . . . ?
Fe1 N4 C24 C23 31.7(3) . . . . ?
O1 S1 N2 Fe1 111.59(16) . . . . ?
O1 S1 N2 C2 -53.1(2) . . . . ?
O1 S1 C3 C4 -159.60(19) . . . . ?
O1 S1 C3 C10 21.7(2) . . . . ?
S1 N2 C2 C1 -158.63(17) . . . . ?
S1 C3 C4 C5 -3.6(4) . . . . ?
S1 C3 C4 C6 178.2(2) . . . . ?
S1 C3 C10 C9 -179.08(19) . . . . ?
S1 C3 C10 C11 2.4(4) . . . . ?
N1 C1 C2 N2 -48.9(3) . . . . ?
N1 C23 C24 N4 -45.0(3) . . . . ?
C1 N1 C12 C13 -76.8(3) . . . . ?
C1 N1 C23 C24 151.5(2) . . . . ?
S2 N3 C13 C12 -165.19(18) . . . . ?
S2 C14 C15 C16 0.3(3) . . . . ?
S2 C14 C15 C17 179.05(19) . . . . ?
S2 C14 C21 C20 -177.36(18) . . . . ?
S2 C14 C21 C22 3.5(4) . . . . ?
O2 S1 N2 Fe1 -16.08(19) . . . . ?
O2 S1 N2 C2 179.22(18) . . . . ?
O2 S1 C3 C4 -36.6(2) . . . . ?
O2 S1 C3 C10 144.7(2) . . . . ?
N2 S1 C3 C4 79.2(2) . . . . ?
N2 S1 C3 C10 -99.5(2) . . . . ?
N3 S2 C14 C15 61.8(2) . . . . ?
N3 S2 C14 C21 -118.6(2) . . . . ?
N3 C13 C12 N1 -49.3(3) . . . . ?
S3 N4 C24 C23 -172.99(17) . . . . ?
S3 C25 C26 C27 -2.0(3) . . . . ?
S3 C25 C26 C28 177.99(19) . . . . ?
S3 C25 C32 C31 -178.8(2) . . . . ?
S3 C25 C32 C33 0.2(4) . . . . ?
O3 S2 N3 Fe1 -21.57(19) . . . . ?
O3 S2 N3 C13 -178.22(19) . . . . ?
O3 S2 C14 C15 -52.3(2) . . . . ?
O3 S2 C14 C21 127.3(2) . . . . ?
C3 S1 N2 Fe1 -132.65(15) . . . . ?
C3 S1 N2 C2 62.6(2) . . . . ?
C3 C4 C6 C7 1.8(4) . . . . ?
N4 S3 C25 C26 73.2(2) . . . . ?
N4 S3 C25 C32 -106.5(2) . . . . ?
O4 S2 N3 Fe1 107.44(16) . . . . ?
O4 S2 N3 C13 -49.2(2) . . . . ?
O4 S2 C14 C15 -177.81(19) . . . . ?
O4 S2 C14 C21 1.8(2) . . . . ?
C4 C3 C10 C9 2.2(4) . . . . ?
C4 C3 C10 C11 -176.3(2) . . . . ?
C4 C6 C7 C8 178.9(3) . . . . ?
C4 C6 C7 C9 0.3(4) . . . . ?
O5 S3 N4 Fe1 113.91(14) . . . . ?
O5 S3 N4 C24 -38.1(2) . . . . ?
O5 S3 C25 C26 -166.03(19) . . . . ?
O5 S3 C25 C32 14.3(2) . . . . ?
C5 C4 C6 C7 -176.5(3) . . . . ?
C6 C7 C9 C10 -1.2(4) . . . . ?
O6 S3 N4 Fe1 -14.73(17) . . . . ?
O6 S3 N4 C24 -166.74(18) . . . . ?
O6 S3 C25 C26 -40.9(2) . . . . ?
O6 S3 C25 C32 139.4(2) . . . . ?
C7 C9 C10 C3 0.0(4) . . . . ?
C7 C9 C10 C11 178.6(2) . . . . ?
C8 C7 C9 C10 -179.8(3) . . . . ?
C10 C3 C4 C5 175.1(3) . . . . ?
C10 C3 C4 C6 -3.1(4) . . . . ?
C14 S2 N3 Fe1 -135.73(15) . . . . ?
C14 S2 N3 C13 67.6(2) . . . . ?
C14 C15 C17 C18 -1.6(4) . . . . ?
C12 N1 C1 C2 154.3(2) . . . . ?
C12 N1 C23 C24 -80.5(3) . . . . ?
C15 C14 C21 C20 2.2(4) . . . . ?
C15 C14 C21 C22 -176.9(2) . . . . ?
C15 C17 C18 C19 -178.1(3) . . . . ?
C15 C17 C18 C20 1.9(4) . . . . ?
C16 C15 C17 C18 177.3(2) . . . . ?
C17 C18 C20 C21 -0.1(4) . . . . ?
C18 C20 C21 C14 -1.9(4) . . . . ?
C18 C20 C21 C22 177.2(2) . . . . ?
C19 C18 C20 C21 179.9(2) . . . . ?
C21 C14 C15 C16 -179.3(2) . . . . ?
C21 C14 C15 C17 -0.6(4) . . . . ?
C23 N1 C1 C2 -77.5(2) . . . . ?
C23 N1 C12 C13 155.3(2) . . . . ?
C25 S3 N4 Fe1 -128.32(15) . . . . ?
C25 S3 N4 C24 79.7(2) . . . . ?
C25 C26 C28 C29 0.8(4) . . . . ?
C26 C25 C32 C31 1.6(4) . . . . ?
C26 C25 C32 C33 -179.4(3) . . . . ?
C26 C28 C29 C30 -177.5(3) . . . . ?
C26 C28 C29 C31 1.5(4) . . . . ?
C27 C26 C28 C29 -179.2(3) . . . . ?
C28 C29 C31 C32 -2.3(4) . . . . ?
C29 C31 C32 C25 0.8(4) . . . . ?
C29 C31 C32 C33 -178.3(3) . . . . ?
C30 C29 C31 C32 176.6(3) . . . . ?
C32 C25 C26 C27 177.7(2) . . . . ?
C32 C25 C26 C28 -2.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Hygroscopic
####################################################################### 
# 
# 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_fe_mst_oh2
_database_code_depnum_ccdc_archive 'CCDC 1851172'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
kelsey.schulte@chem.tamu.edu
dunbar@chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H47 Fe N4 O7 S3, C4 H12 N'
_chemical_formula_sum            'C37 H59 Fe N5 O7 S3'
_chemical_formula_weight         837.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.6560(8)
_cell_length_b                   9.6645(3)
_cell_length_c                   31.5226(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.4400(10)
_cell_angle_gamma                90
_cell_volume                     8120.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.7890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1489 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.8213. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            132790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Quest
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8192
_reflns_number_total             9983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.055
_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)+(0.0355P)²+15.5110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0906
_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, All O(H,H) groups
2. Others
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
3.a Rotating group:
 O7(H7A,H7B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C23(H23A,H23B), C1(H1A,H1B), C13(H13A,H13B),
 C24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C20(H20), C31(H31), C17(H17), C28(H28)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C33(H33A,H33B,
 H33C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C27(H27A,
 H27B,H27C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37A(H37D,H37E,H37F), C35A(H35D,H35E,
 H35F), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41634(2) 0.30906(3) 0.36287(2) 0.01211(7) Uani 1 1 d . . . . .
N5 N 0.50869(7) 0.7522(2) 0.44812(5) 0.0333(4) Uani 1 1 d . . . . .
S1 S 0.36921(2) 0.12935(5) 0.44209(2) 0.01571(10) Uani 1 1 d . . . . .
S2 S 0.34386(2) 0.57018(5) 0.33229(2) 0.01545(10) Uani 1 1 d . . . . .
S3 S 0.52937(2) 0.21831(5) 0.38512(2) 0.01773(10) Uani 1 1 d . . . . .
O1 O 0.39857(5) 0.01699(14) 0.45976(4) 0.0212(3) Uani 1 1 d . . . . .
O7 O 0.41671(5) 0.45678(13) 0.41393(4) 0.0194(3) Uani 1 1 d . . . . .
H7A H 0.4030 0.4208 0.4373 0.029 Uiso 1 1 d GR . . . .
H7B H 0.3992 0.5325 0.4069 0.029 Uiso 1 1 d GR . . . .
O4 O 0.37164(5) 0.64621(13) 0.36483(4) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.29199(5) 0.54520(15) 0.34222(4) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.37685(5) 0.26122(14) 0.46375(4) 0.0227(3) Uani 1 1 d . . . . .
O6 O 0.51460(5) 0.27959(17) 0.42475(4) 0.0282(3) Uani 1 1 d . . . . .
O5 O 0.53724(5) 0.06973(15) 0.38522(5) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.40409(5) 0.16148(15) 0.30859(4) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.37795(5) 0.15211(15) 0.39327(5) 0.0145(3) Uani 1 1 d . . . . .
N4 N 0.48994(5) 0.26174(17) 0.35025(5) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.37440(6) 0.43446(15) 0.32144(5) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.28988(7) -0.05431(19) 0.45604(5) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.37214(6) 0.02397(18) 0.36824(5) 0.0141(3) Uani 1 1 d . . . . .
H2A H 0.3428 -0.0291 0.3783 0.017 Uiso 1 1 calc R . . . .
H2B H 0.4024 -0.0346 0.3715 0.017 Uiso 1 1 calc R . . . .
C21 C 0.39225(7) 0.72334(18) 0.27125(6) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.38755(7) 0.24508(19) 0.27194(5) 0.0178(4) Uani 1 1 d . . . . .
H12A H 0.3710 0.1846 0.2507 0.021 Uiso 1 1 calc R . . . .
H12B H 0.4170 0.2887 0.2585 0.021 Uiso 1 1 calc R . . . .
C14 C 0.34538(7) 0.67355(17) 0.28486(5) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.32435(7) -0.17886(19) 0.45833(6) 0.0189(4) Uani 1 1 d . . . . .
H5A H 0.3447 -0.1832 0.4326 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.3042 -0.2633 0.4607 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.3464 -0.1705 0.4832 0.028 Uiso 1 1 calc GR . . . .
C23 C 0.45271(7) 0.0926(2) 0.30117(6) 0.0181(4) Uani 1 1 d . . . . .
H23A H 0.4539 0.0579 0.2716 0.022 Uiso 1 1 calc R . . . .
H23B H 0.4563 0.0126 0.3206 0.022 Uiso 1 1 calc R . . . .
C1 C 0.36476(6) 0.06362(18) 0.32203(5) 0.0139(3) Uani 1 1 d . . . . .
H1A H 0.3660 -0.0205 0.3041 0.017 Uiso 1 1 calc R . . . .
H1B H 0.3314 0.1068 0.3182 0.017 Uiso 1 1 calc R . . . .
C32 C 0.63295(7) 0.22609(19) 0.38859(5) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.30444(7) 0.08350(19) 0.44816(5) 0.0159(4) Uani 1 1 d . . . . .
C7 C 0.20239(7) 0.0208(2) 0.45862(6) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.35120(7) 0.35625(19) 0.28610(6) 0.0195(4) Uani 1 1 d . . . . .
H13A H 0.3435 0.4194 0.2622 0.023 Uiso 1 1 calc R . . . .
H13B H 0.3195 0.3134 0.2955 0.023 Uiso 1 1 calc R . . . .
C6 C 0.23870(7) -0.0811(2) 0.46138(5) 0.0172(4) Uani 1 1 d . . . . .
H6 H 0.2285 -0.1734 0.4671 0.021 Uiso 1 1 calc R . . . .
C15 C 0.30154(7) 0.69838(18) 0.26062(6) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.21784(7) 0.1541(2) 0.44912(6) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.1932 0.2246 0.4465 0.027 Uiso 1 1 calc R . . . .
C29 C 0.68519(7) 0.3902(2) 0.35041(6) 0.0201(4) Uani 1 1 d . . . . .
C25 C 0.58949(6) 0.29073(18) 0.37184(5) 0.0146(3) Uani 1 1 d . . . . .
C22 C 0.44107(7) 0.6974(2) 0.29454(7) 0.0244(4) Uani 1 1 d . . . . .
H22A H 0.4408 0.7462 0.3218 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.4690 0.7312 0.2774 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.4451 0.5979 0.2995 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.39399(7) 0.80150(19) 0.23426(6) 0.0197(4) Uani 1 1 d . . . . .
H20 H 0.4254 0.8362 0.2251 0.024 Uiso 1 1 calc R . . . .
C18 C 0.35149(8) 0.83071(19) 0.21021(6) 0.0219(4) Uani 1 1 d . . . . .
C31 C 0.67976(7) 0.2756(2) 0.37637(6) 0.0197(4) Uani 1 1 d . . . . .
H31 H 0.7090 0.2291 0.3862 0.024 Uiso 1 1 calc R . . . .
C17 C 0.30618(7) 0.77784(19) 0.22393(6) 0.0202(4) Uani 1 1 d . . . . .
H17 H 0.2769 0.7966 0.2076 0.024 Uiso 1 1 calc R . . . .
C26 C 0.59399(7) 0.41071(19) 0.34684(6) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.64209(7) 0.4573(2) 0.33664(6) 0.0198(4) Uani 1 1 d . . . . .
H28 H 0.6453 0.5379 0.3196 0.024 Uiso 1 1 calc R . . . .
C10 C 0.26803(7) 0.1890(2) 0.44324(6) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.24990(7) 0.6420(2) 0.26999(6) 0.0240(4) Uani 1 1 d . . . . .
H16A H 0.2516 0.5410 0.2723 0.036 Uiso 1 1 calc GR . . . .
H16B H 0.2268 0.6675 0.2470 0.036 Uiso 1 1 calc GR . . . .
H16C H 0.2379 0.6810 0.2968 0.036 Uiso 1 1 calc GR . . . .
C33 C 0.63249(7) 0.1113(2) 0.42118(6) 0.0207(4) Uani 1 1 d . . . . .
H33A H 0.6073 0.1319 0.4428 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.6657 0.1042 0.4346 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.6242 0.0236 0.4072 0.031 Uiso 1 1 calc GR . . . .
C24 C 0.49544(7) 0.1939(2) 0.30875(6) 0.0230(4) Uani 1 1 d . . . . .
H24A H 0.5279 0.1441 0.3078 0.028 Uiso 1 1 calc R . . . .
H24B H 0.4954 0.2647 0.2861 0.028 Uiso 1 1 calc R . . . .
C11 C 0.27977(8) 0.3368(2) 0.43114(7) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.2955 0.3841 0.4553 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.2487 0.3847 0.4233 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.3027 0.3374 0.4070 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.14764(7) -0.0126(2) 0.46450(7) 0.0269(4) Uani 1 1 d . . . . .
H8A H 0.1309 -0.0169 0.4367 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.1320 0.0595 0.4818 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.1444 -0.1021 0.4788 0.040 Uiso 1 1 calc GR . . . .
C30 C 0.73658(7) 0.4457(3) 0.33990(7) 0.0305(5) Uani 1 1 d . . . . .
H30A H 0.7444 0.5243 0.3584 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.7370 0.4760 0.3102 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.7617 0.3728 0.3442 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.55075(7) 0.4990(2) 0.33099(7) 0.0292(5) Uani 1 1 d . . . . .
H27A H 0.5369 0.4585 0.3049 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.5628 0.5928 0.3251 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.5246 0.5028 0.3527 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.35427(10) 0.9129(3) 0.16979(7) 0.0366(5) Uani 1 1 d . . . . .
H19A H 0.3871 0.9583 0.1681 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.3278 0.9832 0.1695 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.3498 0.8509 0.1455 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.47982(10) 0.7745(3) 0.40894(8) 0.0447(7) Uani 1 1 d . . . . .
H34A H 0.4819 0.6918 0.3910 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.4936 0.8540 0.3937 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.4447 0.7926 0.4159 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.50496(16) 0.6385(5) 0.47448(13) 0.0278(11) Uani 0.514(4) 1 d . . P A 1
H37A H 0.4714 0.6358 0.4870 0.042 Uiso 0.514(4) 1 calc GR . P A 1
H37B H 0.5303 0.6451 0.4971 0.042 Uiso 0.514(4) 1 calc GR . P A 1
H37C H 0.5105 0.5539 0.4580 0.042 Uiso 0.514(4) 1 calc GR . P A 1
C35 C 0.50628(17) 0.8930(4) 0.47635(14) 0.0311(11) Uani 0.514(4) 1 d . . P A 1
H35A H 0.5135 0.9730 0.4583 0.047 Uiso 0.514(4) 1 calc GR . P A 1
H35B H 0.5312 0.8880 0.4993 0.047 Uiso 0.514(4) 1 calc GR . P A 1
H35C H 0.4727 0.9028 0.4884 0.047 Uiso 0.514(4) 1 calc GR . P A 1
C36 C 0.56416(15) 0.7686(5) 0.43168(15) 0.0328(11) Uani 0.514(4) 1 d . . P A 1
H36A H 0.5723 0.6910 0.4129 0.049 Uiso 0.514(4) 1 calc GR . P A 1
H36B H 0.5874 0.7693 0.4559 0.049 Uiso 0.514(4) 1 calc GR . P A 1
H36C H 0.5672 0.8557 0.4160 0.049 Uiso 0.514(4) 1 calc GR . P A 1
C37A C 0.46169(19) 0.7379(5) 0.47723(15) 0.0355(12) Uani 0.486(4) 1 d . . P A 2
H37D H 0.4425 0.8244 0.4766 0.053 Uiso 0.486(4) 1 calc GR . P A 2
H37E H 0.4726 0.7184 0.5064 0.053 Uiso 0.486(4) 1 calc GR . P A 2
H37F H 0.4405 0.6620 0.4669 0.053 Uiso 0.486(4) 1 calc GR . P A 2
C35A C 0.5450(2) 0.8331(6) 0.46124(19) 0.0481(17) Uani 0.486(4) 1 d . . P A 2
H35D H 0.5743 0.8208 0.4430 0.072 Uiso 0.486(4) 1 calc GR . P A 2
H35E H 0.5540 0.8093 0.4906 0.072 Uiso 0.486(4) 1 calc GR . P A 2
H35F H 0.5339 0.9297 0.4600 0.072 Uiso 0.486(4) 1 calc GR . P A 2
C36A C 0.52542(19) 0.5917(5) 0.44611(19) 0.0416(14) Uani 0.486(4) 1 d . . P A 2
H36D H 0.4963 0.5345 0.4386 0.062 Uiso 0.486(4) 1 calc GR . P A 2
H36E H 0.5385 0.5630 0.4739 0.062 Uiso 0.486(4) 1 calc GR . P A 2
H36F H 0.5515 0.5803 0.4247 0.062 Uiso 0.486(4) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O7 2.1514(13) . ?
Fe1 N1 2.2495(14) . ?
Fe1 N2 2.0692(15) . ?
Fe1 N4 2.0564(15) . ?
Fe1 N3 2.0981(15) . ?
N5 C34 1.466(3) . ?
N5 C37 1.382(4) . ?
N5 C35 1.627(4) . ?
N5 C36 1.578(4) . ?
N5 C37A 1.565(5) . ?
N5 C35A 1.308(5) . ?
N5 C36A 1.615(5) . ?
S1 O1 1.4475(14) . ?
S1 O2 1.4594(14) . ?
S1 N2 1.5736(15) . ?
S1 C3 1.7939(18) . ?
S2 O4 1.4591(14) . ?
S2 O3 1.4404(14) . ?
S2 N3 1.5825(15) . ?
S2 C14 1.7988(17) . ?
S3 O6 1.4403(15) . ?
S3 O5 1.4511(15) . ?
S3 N4 1.5720(15) . ?
S3 C25 1.8010(17) . ?
O7 H7A 0.8957 . ?
O7 H7B 0.8947 . ?
N1 C12 1.474(2) . ?
N1 C23 1.477(2) . ?
N1 C1 1.477(2) . ?
N2 C2 1.476(2) . ?
N4 C24 1.471(2) . ?
N3 C13 1.478(2) . ?
C4 C5 1.516(3) . ?
C4 C3 1.410(3) . ?
C4 C6 1.400(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.518(2) . ?
C21 C14 1.409(2) . ?
C21 C22 1.510(3) . ?
C21 C20 1.391(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(3) . ?
C14 C15 1.412(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C32 C25 1.415(2) . ?
C32 C31 1.393(3) . ?
C32 C33 1.512(3) . ?
C3 C10 1.416(3) . ?
C7 C6 1.383(3) . ?
C7 C9 1.386(3) . ?
C7 C8 1.508(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 H6 0.9500 . ?
C15 C17 1.395(3) . ?
C15 C16 1.512(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C29 C31 1.385(3) . ?
C29 C28 1.386(3) . ?
C29 C30 1.510(3) . ?
C25 C26 1.407(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C18 1.387(3) . ?
C18 C17 1.384(3) . ?
C18 C19 1.504(3) . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C26 C28 1.399(3) . ?
C26 C27 1.516(3) . ?
C28 H28 0.9500 . ?
C10 C11 1.512(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Fe1 N1 171.74(5) . . ?
N2 Fe1 O7 98.01(5) . . ?
N2 Fe1 N1 79.52(5) . . ?
N2 Fe1 N3 116.66(6) . . ?
N4 Fe1 O7 107.06(6) . . ?
N4 Fe1 N1 81.08(6) . . ?
N4 Fe1 N2 113.74(6) . . ?
N4 Fe1 N3 120.84(6) . . ?
N3 Fe1 O7 94.69(5) . . ?
N3 Fe1 N1 79.58(5) . . ?
C34 N5 C35 108.4(2) . . ?
C34 N5 C36 101.3(2) . . ?
C34 N5 C37A 95.1(2) . . ?
C34 N5 C36A 104.6(3) . . ?
C37 N5 C34 125.7(3) . . ?
C37 N5 C35 109.4(3) . . ?
C37 N5 C36 110.4(3) . . ?
C36 N5 C35 97.9(3) . . ?
C37A N5 C36A 99.2(3) . . ?
C35A N5 C34 124.1(3) . . ?
C35A N5 C37A 117.4(4) . . ?
C35A N5 C36A 112.5(4) . . ?
O1 S1 O2 113.70(8) . . ?
O1 S1 N2 113.42(8) . . ?
O1 S1 C3 106.95(8) . . ?
O2 S1 N2 108.31(8) . . ?
O2 S1 C3 107.27(8) . . ?
N2 S1 C3 106.78(8) . . ?
O4 S2 N3 108.07(8) . . ?
O4 S2 C14 106.86(8) . . ?
O3 S2 O4 114.49(8) . . ?
O3 S2 N3 113.84(9) . . ?
O3 S2 C14 107.55(8) . . ?
N3 S2 C14 105.42(8) . . ?
O6 S3 O5 116.45(10) . . ?
O6 S3 N4 108.12(8) . . ?
O6 S3 C25 106.95(8) . . ?
O5 S3 N4 111.20(9) . . ?
O5 S3 C25 104.85(8) . . ?
N4 S3 C25 108.96(8) . . ?
Fe1 O7 H7A 111.0 . . ?
Fe1 O7 H7B 110.9 . . ?
H7A O7 H7B 107.9 . . ?
C12 N1 Fe1 106.82(10) . . ?
C12 N1 C23 112.36(14) . . ?
C12 N1 C1 111.54(14) . . ?
C23 N1 Fe1 106.49(10) . . ?
C1 N1 Fe1 106.68(10) . . ?
C1 N1 C23 112.49(14) . . ?
S1 N2 Fe1 129.27(9) . . ?
C2 N2 Fe1 114.69(10) . . ?
C2 N2 S1 112.94(11) . . ?
S3 N4 Fe1 123.91(8) . . ?
C24 N4 Fe1 111.88(11) . . ?
C24 N4 S3 115.60(13) . . ?
S2 N3 Fe1 128.08(8) . . ?
C13 N3 Fe1 113.06(11) . . ?
C13 N3 S2 111.95(12) . . ?
C3 C4 C5 126.22(16) . . ?
C6 C4 C5 115.98(16) . . ?
C6 C4 C3 117.78(16) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
N2 C2 C1 108.27(14) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C14 C21 C22 123.93(16) . . ?
C20 C21 C14 118.44(17) . . ?
C20 C21 C22 117.63(17) . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.21(14) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C21 C14 S2 117.93(13) . . ?
C21 C14 C15 120.63(16) . . ?
C15 C14 S2 121.35(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
N1 C23 C24 110.00(15) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N1 C1 C2 110.50(13) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C25 C32 C33 124.51(16) . . ?
C31 C32 C25 118.53(17) . . ?
C31 C32 C33 116.86(16) . . ?
C4 C3 S1 121.24(14) . . ?
C4 C3 C10 120.68(17) . . ?
C10 C3 S1 118.04(14) . . ?
C6 C7 C9 117.83(17) . . ?
C6 C7 C8 121.15(18) . . ?
C9 C7 C8 121.00(18) . . ?
N3 C13 C12 108.64(15) . . ?
N3 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C4 C6 H6 118.6 . . ?
C7 C6 C4 122.85(18) . . ?
C7 C6 H6 118.6 . . ?
C14 C15 C16 125.74(16) . . ?
C17 C15 C14 117.65(17) . . ?
C17 C15 C16 116.58(16) . . ?
C7 C9 H9 118.6 . . ?
C7 C9 C10 122.74(18) . . ?
C10 C9 H9 118.6 . . ?
C31 C29 C28 117.95(17) . . ?
C31 C29 C30 120.83(18) . . ?
C28 C29 C30 121.10(18) . . ?
C32 C25 S3 117.98(13) . . ?
C26 C25 S3 122.01(13) . . ?
C26 C25 C32 119.98(16) . . ?
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 . . ?
C21 C20 H20 118.8 . . ?
C18 C20 C21 122.45(18) . . ?
C18 C20 H20 118.8 . . ?
C20 C18 C19 121.68(19) . . ?
C17 C18 C20 117.72(17) . . ?
C17 C18 C19 120.57(19) . . ?
C32 C31 H31 118.8 . . ?
C29 C31 C32 122.39(17) . . ?
C29 C31 H31 118.8 . . ?
C15 C17 H17 118.5 . . ?
C18 C17 C15 123.08(18) . . ?
C18 C17 H17 118.5 . . ?
C25 C26 C27 125.49(16) . . ?
C28 C26 C25 118.42(17) . . ?
C28 C26 C27 116.05(17) . . ?
C29 C28 C26 122.46(18) . . ?
C29 C28 H28 118.8 . . ?
C26 C28 H28 118.8 . . ?
C3 C10 C11 124.41(18) . . ?
C9 C10 C3 117.99(18) . . ?
C9 C10 C11 117.59(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C24 C23 110.32(15) . . ?
N4 C24 H24A 109.6 . . ?
N4 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37A H37D 109.5 . . ?
N5 C37A H37E 109.5 . . ?
N5 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
N5 C35A H35D 109.5 . . ?
N5 C35A H35E 109.5 . . ?
N5 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N5 C36A H36D 109.5 . . ?
N5 C36A H36E 109.5 . . ?
N5 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C12 C13 -40.42(16) . . . . ?
Fe1 N1 C23 C24 -35.94(16) . . . . ?
Fe1 N1 C1 C2 -39.98(15) . . . . ?
Fe1 N2 C2 C1 -35.80(16) . . . . ?
Fe1 N4 C24 C23 -39.58(19) . . . . ?
Fe1 N3 C13 C12 -37.69(18) . . . . ?
S1 N2 C2 C1 162.21(11) . . . . ?
S1 C3 C10 C9 -178.25(14) . . . . ?
S1 C3 C10 C11 3.0(2) . . . . ?
S2 N3 C13 C12 168.88(12) . . . . ?
S2 C14 C15 C17 -179.01(13) . . . . ?
S2 C14 C15 C16 -1.4(3) . . . . ?
S3 N4 C24 C23 109.63(16) . . . . ?
S3 C25 C26 C28 -177.62(14) . . . . ?
S3 C25 C26 C27 4.8(3) . . . . ?
O1 S1 N2 Fe1 -107.09(11) . . . . ?
O1 S1 N2 C2 51.64(14) . . . . ?
O1 S1 C3 C4 -17.75(17) . . . . ?
O1 S1 C3 C10 164.56(14) . . . . ?
O4 S2 N3 Fe1 36.28(13) . . . . ?
O4 S2 N3 C13 -175.25(12) . . . . ?
O4 S2 C14 C21 50.27(15) . . . . ?
O4 S2 C14 C15 -133.01(14) . . . . ?
O3 S2 N3 Fe1 -92.10(12) . . . . ?
O3 S2 N3 C13 56.37(15) . . . . ?
O3 S2 C14 C21 173.65(13) . . . . ?
O3 S2 C14 C15 -9.63(17) . . . . ?
O2 S1 N2 Fe1 20.13(13) . . . . ?
O2 S1 N2 C2 178.85(12) . . . . ?
O2 S1 C3 C4 -140.08(14) . . . . ?
O2 S1 C3 C10 42.23(16) . . . . ?
O6 S3 N4 Fe1 -27.39(13) . . . . ?
O6 S3 N4 C24 -172.48(13) . . . . ?
O6 S3 C25 C32 86.57(15) . . . . ?
O6 S3 C25 C26 -91.22(16) . . . . ?
O5 S3 N4 Fe1 101.63(12) . . . . ?
O5 S3 N4 C24 -43.46(16) . . . . ?
O5 S3 C25 C32 -37.66(16) . . . . ?
O5 S3 C25 C26 144.55(15) . . . . ?
N1 C12 C13 N3 52.47(19) . . . . ?
N1 C23 C24 N4 51.1(2) . . . . ?
N2 S1 C3 C4 103.98(15) . . . . ?
N2 S1 C3 C10 -73.71(15) . . . . ?
N2 C2 C1 N1 50.51(18) . . . . ?
N4 S3 C25 C32 -156.78(13) . . . . ?
N4 S3 C25 C26 25.42(17) . . . . ?
N3 S2 C14 C21 -64.55(15) . . . . ?
N3 S2 C14 C15 112.17(15) . . . . ?
C4 C3 C10 C9 4.0(3) . . . . ?
C4 C3 C10 C11 -174.68(17) . . . . ?
C21 C14 C15 C17 -2.4(3) . . . . ?
C21 C14 C15 C16 175.24(17) . . . . ?
C21 C20 C18 C17 -0.7(3) . . . . ?
C21 C20 C18 C19 -178.69(19) . . . . ?
C12 N1 C23 C24 80.68(18) . . . . ?
C12 N1 C1 C2 -156.28(14) . . . . ?
C14 S2 N3 Fe1 150.26(10) . . . . ?
C14 S2 N3 C13 -61.26(14) . . . . ?
C14 C21 C20 C18 -0.7(3) . . . . ?
C14 C15 C17 C18 1.0(3) . . . . ?
C5 C4 C3 S1 -3.1(3) . . . . ?
C5 C4 C3 C10 174.58(17) . . . . ?
C5 C4 C6 C7 -177.61(17) . . . . ?
C23 N1 C12 C13 -156.84(15) . . . . ?
C23 N1 C1 C2 76.42(17) . . . . ?
C1 N1 C12 C13 75.79(18) . . . . ?
C1 N1 C23 C24 -152.45(15) . . . . ?
C32 C25 C26 C28 4.6(3) . . . . ?
C32 C25 C26 C27 -172.91(18) . . . . ?
C3 S1 N2 Fe1 135.37(11) . . . . ?
C3 S1 N2 C2 -65.91(13) . . . . ?
C3 C4 C6 C7 1.0(3) . . . . ?
C7 C9 C10 C3 -1.4(3) . . . . ?
C7 C9 C10 C11 177.43(18) . . . . ?
C6 C4 C3 S1 178.53(13) . . . . ?
C6 C4 C3 C10 -3.8(3) . . . . ?
C6 C7 C9 C10 -1.4(3) . . . . ?
C9 C7 C6 C4 1.6(3) . . . . ?
C25 S3 N4 Fe1 -143.29(10) . . . . ?
C25 S3 N4 C24 71.62(15) . . . . ?
C25 C32 C31 C29 3.7(3) . . . . ?
C25 C26 C28 C29 -0.4(3) . . . . ?
C22 C21 C14 S2 -1.2(2) . . . . ?
C22 C21 C14 C15 -177.94(17) . . . . ?
C22 C21 C20 C18 179.48(17) . . . . ?
C20 C21 C14 S2 178.99(13) . . . . ?
C20 C21 C14 C15 2.2(3) . . . . ?
C20 C18 C17 C15 0.5(3) . . . . ?
C31 C32 C25 S3 175.93(13) . . . . ?
C31 C32 C25 C26 -6.2(3) . . . . ?
C31 C29 C28 C26 -2.2(3) . . . . ?
C28 C29 C31 C32 0.4(3) . . . . ?
C16 C15 C17 C18 -176.83(18) . . . . ?
C33 C32 C25 S3 -7.9(2) . . . . ?
C33 C32 C25 C26 169.93(17) . . . . ?
C33 C32 C31 C29 -172.75(17) . . . . ?
C8 C7 C6 C4 179.87(17) . . . . ?
C8 C7 C9 C10 -179.66(18) . . . . ?
C30 C29 C31 C32 176.46(17) . . . . ?
C30 C29 C28 C26 -178.16(18) . . . . ?
C27 C26 C28 C29 177.38(18) . . . . ?
C19 C18 C17 C15 178.55(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
