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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_eric496
_database_code_depnum_ccdc_archive 'CCDC 2181532'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C210 H170 Co8 N4 O42 S8, 14[C3H7NO]'
_chemical_formula_sum            'C210 H170 Co8 N4 O42 S8'
_chemical_formula_weight         4149.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.571(3)
_cell_length_b                   22.245(3)
_cell_length_c                   23.653(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.993(6)
_cell_angle_gamma                90
_cell_volume                     12131(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      40.08
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1420 before and 0.1046 after correction.
The Ratio of minimum to maximum transmission is 0.6640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0760
0.00 1.00 -1.00 0.0630
0.00 0.00 -1.00 0.0220
-1.00 3.00 4.00 0.0430
-3.00 -1.00 0.00 0.0280
-4.00 0.00 1.00 0.0140
4.00 0.00 -1.00 0.0250

_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60088
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        40.144
_diffrn_reflns_theta_max         40.144
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5983
_reflns_number_total             7155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     2560
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1129
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+276.8382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2567
_refine_ls_wR_factor_ref         0.2667
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C36
 1.504 with sigma of 0.014
 C71-C72B \\sim C71-C73B \\sim C71-C74B
 with sigma of 0.02
 C68-C72B \\sim C68-C73B \\sim C68-C74B
 with sigma of 0.02
 C72B-C73B \\sim C73B-C74B \\sim C74B-C72B
 with sigma of 0.02
 C81-C82B \\sim C81-C83B \\sim C81-C84B
 with sigma of 0.02
 C82B-C83B \\sim C83B-C84B \\sim C84B-C82B
 with sigma of 0.02
 C101-C102 \\sim C101-C103 \\sim C101-C104
 with sigma of 0.02
 C102-C103 \\sim C103-C104 \\sim C104-C102
 with sigma of 0.02
 C91-C92A \\sim C91-C93A \\sim C91-C93A \\sim C91-C92B \\sim C91-C93B \\sim
C91-C93B
 with sigma of 0.02
 C92A-C93A \\sim C93A-C94A \\sim C94A-C92A \\sim C92B-C93B \\sim C93B-C94B
\\sim C94B-C92B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C71) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C74A)
\\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(C73B) \\sim Ueq, Uanis(C74B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74A) = Uanis(C74B)
Uanis(C72A) = Uanis(C72B)
Uanis(C73A) = Uanis(C73B)
Uanis(C82A) = Uanis(C82B)
Uanis(C83A) = Uanis(C83B)
Uanis(C84A) = Uanis(C84B)
Uanis(C92A) = Uanis(C92B)
Uanis(C93A) = Uanis(C93B)
Uanis(C94A) = Uanis(C94B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C92B)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C93B)=Sof(H93D)=Sof(H93E)=
 Sof(H93F)=Sof(C94B)=Sof(H94D)=Sof(H94E)=Sof(H94F)=1-FVAR(1)
 Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C93A)=Sof(H93A)=Sof(H93B)=
 Sof(H93C)=Sof(C94A)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
 Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83B)=Sof(H83D)=Sof(H83E)=
 Sof(H83F)=Sof(C84B)=Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(2)
 Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83A)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C84A)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2)
 Sof(C72B)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C73B)=Sof(H73D)=Sof(H73E)=
 Sof(H73F)=Sof(C74B)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(3)
 Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73A)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(3)
6.a Me refined with riding coordinates:
 C1O(H1OA,H1OB,H1OC), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C104(H10G,
 H10H,H10I), C72A(H72A,H72B,H72C), C73A(H73A,H73B,H73C), C74A(H74A,H74B,H74C),
 C82A(H82A,H82B,H82C), C83A(H83A,H83B,H83C), C84A(H84A,H84B,H84C), C92A(H92A,
 H92B,H92C), C93A(H93A,H93B,H93C), C94A(H94A,H94B,H94C), C72B(H72D,H72E,H72F),
 C73B(H73D,H73E,H73F), C74B(H74D,H74E,H74F), C82B(H82D,H82E,H82F), C83B(H83D,
 H83E,H83F), C84B(H84D,H84E,H84F), C92B(H92D,H92E,H92F), C93B(H93D,H93E,H93F),
 C94B(H94D,H94E,H94F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C35(H35), C38(H38), C41(H41), C44(H44),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
  C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
 C67(H67), C69(H69), C77(H77), C79(H79), C87(H87), C89(H89), C97(H97), C99(H99)
6.c Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.67955(12) 0.49554(13) 0.71186(13) 0.0540(10) Uani 1 1 d . . . . .
Co2 Co 0.66175(12) 0.62935(13) 0.69960(13) 0.0534(10) Uani 1 1 d . . . . .
Co3 Co 0.72683(12) 0.62301(13) 0.60205(13) 0.0552(10) Uani 1 1 d . . . . .
Co4 Co 0.75267(12) 0.49018(13) 0.62154(13) 0.0545(10) Uani 1 1 d . . . . .
S1 S 0.7180(2) 0.7074(2) 0.8024(2) 0.0632(16) Uani 1 1 d . U . . .
S2 S 0.8380(2) 0.7010(2) 0.6215(2) 0.0575(15) Uani 1 1 d . U . . .
S3 S 0.8802(2) 0.4554(2) 0.6655(2) 0.0573(15) Uani 1 1 d . U . . .
S4 S 0.7448(2) 0.4576(2) 0.8343(2) 0.0632(16) Uani 1 1 d . U . . .
O1 O 0.5945(5) 0.5014(5) 0.7188(5) 0.053(3) Uani 1 1 d . U . . .
O2 O 0.5850(5) 0.6016(6) 0.7156(5) 0.056(3) Uani 1 1 d . U . . .
O3 O 0.2879(5) 0.4098(6) 0.4791(5) 0.055(4) Uani 1 1 d . U . . .
O4 O 0.2576(5) 0.5050(6) 0.4647(6) 0.064(4) Uani 1 1 d . U . . .
O5 O 0.6143(4) 0.6869(5) 0.6422(5) 0.047(3) Uani 1 1 d . U . . .
O6 O 0.6601(5) 0.6779(5) 0.5680(5) 0.054(3) Uani 1 1 d . U . . .
O7 O 0.2900(5) 0.5880(5) 0.3930(5) 0.047(3) Uani 1 1 d . U . . .
O8 O 0.3502(5) 0.5844(5) 0.3295(5) 0.050(3) Uani 1 1 d . U . . .
O9 O 0.7070(5) 0.5727(5) 0.7605(5) 0.050(3) Uani 1 1 d . U . . .
O10 O 0.7394(5) 0.6619(5) 0.6846(5) 0.055(3) Uani 1 1 d . U . . .
O11 O 0.7995(5) 0.5685(5) 0.6321(5) 0.053(3) Uani 1 1 d . U . . .
O12 O 0.7654(5) 0.4793(5) 0.7102(5) 0.055(3) Uani 1 1 d . U . . .
O13 O 0.6631(5) 0.6962(5) 0.7625(5) 0.059(3) Uani 1 1 d . U . . .
O14 O 0.7170(5) 0.7513(6) 0.8453(6) 0.074(4) Uani 1 1 d . U . . .
O15 O 0.7861(5) 0.6857(5) 0.5807(5) 0.062(3) Uani 1 1 d . U . . .
O16 O 0.8753(5) 0.7428(6) 0.6028(6) 0.069(4) Uani 1 1 d . U . . .
O17 O 0.8297(5) 0.4420(5) 0.6227(5) 0.059(3) Uani 1 1 d . U . . .
O18 O 0.9315(5) 0.4214(5) 0.6638(5) 0.062(4) Uani 1 1 d . U . . .
O19 O 0.6924(5) 0.4485(5) 0.7881(5) 0.062(3) Uani 1 1 d . U . . .
O20 O 0.7474(5) 0.4244(6) 0.8864(6) 0.073(4) Uani 1 1 d . U . . .
O21 O 0.6775(5) 0.5532(5) 0.6392(5) 0.049(3) Uani 1 1 d . U . . .
N1 N 0.3285(6) 0.5407(7) 0.7259(7) 0.051(4) Uani 1 1 d . U . . .
N2 N 0.4255(7) 0.8248(6) 0.4728(7) 0.060(4) Uani 1 1 d . U . . .
C1 C 0.5669(9) 0.5504(10) 0.7209(8) 0.051(5) Uani 1 1 d . U . . .
C1O C 0.6210(9) 0.5395(10) 0.5946(10) 0.097(7) Uani 1 1 d . U . . .
H1OA H 0.618767 0.565276 0.560656 0.146 Uiso 1 1 calc R U . . .
H1OB H 0.620922 0.497198 0.582872 0.146 Uiso 1 1 calc R U . . .
H1OC H 0.587471 0.547145 0.612110 0.146 Uiso 1 1 calc R U . . .
C2 C 0.4077(8) 0.5202(8) 0.6884(8) 0.046(4) Uani 1 1 d . U . . .
C3 C 0.4658(7) 0.5178(8) 0.6856(8) 0.051(5) Uani 1 1 d . U . . .
H3 H 0.477902 0.498171 0.654427 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5055(8) 0.5447(8) 0.7294(8) 0.050(4) Uani 1 1 d . U . . .
C5 C 0.4871(7) 0.5704(7) 0.7790(8) 0.043(4) Uani 1 1 d . U . . .
C6 C 0.4284(7) 0.5697(7) 0.7804(8) 0.046(5) Uani 1 1 d . U . . .
H6 H 0.415921 0.587134 0.812429 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3874(7) 0.5439(7) 0.7356(8) 0.040(4) Uani 1 1 d . U . . .
C8 C 0.3533(8) 0.5017(8) 0.6463(9) 0.048(4) Uani 1 1 d . U . . .
C9 C 0.3448(8) 0.4802(8) 0.5890(8) 0.055(5) Uani 1 1 d . U . . .
H9 H 0.376488 0.472192 0.570989 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2872(8) 0.4712(8) 0.5600(9) 0.053(5) Uani 1 1 d . U . . .
C11 C 0.2425(8) 0.4815(9) 0.5874(8) 0.052(5) Uani 1 1 d . U . . .
C12 C 0.2497(8) 0.5028(8) 0.6437(8) 0.055(5) Uani 1 1 d . U . . .
H12 H 0.218054 0.508058 0.662372 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3079(8) 0.5163(8) 0.6714(9) 0.048(5) Uani 1 1 d . U . . .
C14 C 0.2760(8) 0.4618(11) 0.4948(10) 0.054(5) Uani 1 1 d . U . . .
C15 C 0.5804(9) 0.5730(9) 0.8516(9) 0.075(6) Uani 1 1 d . U . . .
H15 H 0.589975 0.535620 0.836413 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6201(9) 0.5968(10) 0.8960(9) 0.079(6) Uani 1 1 d . U . . .
H16 H 0.656149 0.577459 0.910448 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6057(9) 0.6501(11) 0.9192(9) 0.079(6) Uani 1 1 d . U . . .
H17 H 0.631138 0.667818 0.951344 0.095 Uiso 1 1 calc R U . . .
C18 C 0.5545(9) 0.6771(10) 0.8954(9) 0.070(6) Uani 1 1 d . U . . .
H18 H 0.545119 0.714407 0.910704 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5160(8) 0.6521(9) 0.8501(8) 0.065(6) Uani 1 1 d . U . . .
H19 H 0.480562 0.672066 0.834460 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5287(8) 0.5974(9) 0.8270(8) 0.058(5) Uani 1 1 d . U . . .
C21 C 0.1346(7) 0.5074(7) 0.5566(8) 0.137(9) Uani 1 1 d G U . . .
H21 H 0.141682 0.545133 0.575529 0.164 Uiso 1 1 calc R U . . .
C22 C 0.0786(6) 0.4918(9) 0.5288(9) 0.178(11) Uani 1 1 d G U . . .
H22 H 0.047419 0.518931 0.528861 0.213 Uiso 1 1 calc R U . . .
C23 C 0.0682(5) 0.4366(10) 0.5011(8) 0.166(11) Uani 1 1 d G U . . .
H23 H 0.029885 0.425991 0.482161 0.199 Uiso 1 1 calc R U . . .
C24 C 0.1137(7) 0.3970(7) 0.5011(7) 0.117(8) Uani 1 1 d G U . . .
H24 H 0.106615 0.359254 0.482131 0.140 Uiso 1 1 calc R U . . .
C25 C 0.1697(6) 0.4125(7) 0.5288(7) 0.106(7) Uani 1 1 d G U . . .
H25 H 0.200878 0.385455 0.528799 0.127 Uiso 1 1 calc R U . . .
C26 C 0.1801(5) 0.4678(8) 0.5566(7) 0.089(6) Uani 1 1 d G U . . .
C27 C 0.2939(9) 0.5453(10) 0.8175(9) 0.075(6) Uani 1 1 d . U . . .
H27 H 0.319862 0.514021 0.833406 0.090 Uiso 1 1 calc R U . . .
C28 C 0.2578(11) 0.5680(12) 0.8527(12) 0.106(7) Uani 1 1 d . U . . .
H28 H 0.257289 0.551421 0.889629 0.127 Uiso 1 1 calc R U . . .
C29 C 0.2230(10) 0.6160(12) 0.8305(12) 0.094(7) Uani 1 1 d . U . . .
H29 H 0.197127 0.633769 0.851535 0.113 Uiso 1 1 calc R U . . .
C30 C 0.2269(10) 0.6364(12) 0.7785(12) 0.101(7) Uani 1 1 d . U . . .
H30 H 0.204133 0.670477 0.763997 0.121 Uiso 1 1 calc R U . . .
C31 C 0.2604(9) 0.6126(11) 0.7455(11) 0.089(7) Uani 1 1 d . U . . .
H31 H 0.260259 0.629825 0.708768 0.107 Uiso 1 1 calc R U . . .
C32 C 0.2956(8) 0.5631(10) 0.7635(9) 0.056(5) Uani 1 1 d . U . . .
C33 C 0.6227(7) 0.6969(7) 0.5907(9) 0.039(4) Uani 1 1 d D U . . .
C34 C 0.4831(8) 0.7408(8) 0.4916(8) 0.050(5) Uani 1 1 d . U . . .
C35 C 0.5302(7) 0.7104(8) 0.5182(7) 0.046(5) Uani 1 1 d . U . . .
H35 H 0.533851 0.669110 0.509285 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5750(7) 0.7386(8) 0.5596(8) 0.053(5) Uani 1 1 d D U . . .
C37 C 0.5683(8) 0.7988(8) 0.5704(8) 0.050(5) Uani 1 1 d . U . . .
C38 C 0.5207(8) 0.8314(8) 0.5432(8) 0.056(5) Uani 1 1 d . U . . .
H38 H 0.516478 0.872699 0.551656 0.067 Uiso 1 1 calc R U . . .
C39 C 0.4793(8) 0.8012(8) 0.5032(9) 0.058(5) Uani 1 1 d . U . . .
C40 C 0.4293(8) 0.7259(8) 0.4524(8) 0.050(5) Uani 1 1 d . U . . .
C41 C 0.4080(8) 0.6718(8) 0.4240(8) 0.056(5) Uani 1 1 d . U . . .
H41 H 0.431946 0.637062 0.427971 0.067 Uiso 1 1 calc R U . . .
C42 C 0.3535(8) 0.6696(8) 0.3913(8) 0.050(5) Uani 1 1 d . U . . .
C43 C 0.3154(8) 0.7203(9) 0.3847(8) 0.062(5) Uani 1 1 d . U . . .
C44 C 0.3375(8) 0.7735(8) 0.4119(9) 0.072(6) Uani 1 1 d . U . . .
H44 H 0.313497 0.808136 0.409302 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3948(8) 0.7763(8) 0.4431(8) 0.052(5) Uani 1 1 d . U . . .
C46 C 0.3278(8) 0.6082(9) 0.3692(9) 0.039(4) Uani 1 1 d . U . . .
C47 C 0.6727(8) 0.8220(8) 0.6178(9) 0.069(6) Uani 1 1 d . U . . .
H47 H 0.685639 0.798693 0.589301 0.083 Uiso 1 1 calc R U . . .
C48 C 0.7135(10) 0.8504(9) 0.6636(10) 0.076(6) Uani 1 1 d . U . . .
H48 H 0.754045 0.845566 0.666736 0.092 Uiso 1 1 calc R U . . .
C49 C 0.6925(11) 0.8843(10) 0.7021(11) 0.086(7) Uani 1 1 d . U . . .
H49 H 0.719647 0.902216 0.732756 0.103 Uiso 1 1 calc R U . . .
C50 C 0.6353(10) 0.8943(9) 0.6999(10) 0.081(6) Uani 1 1 d . U . . .
H50 H 0.622810 0.919786 0.727217 0.097 Uiso 1 1 calc R U . . .
C51 C 0.5968(10) 0.8668(9) 0.6575(9) 0.073(6) Uani 1 1 d . U . . .
H51 H 0.556425 0.872587 0.655170 0.087 Uiso 1 1 calc R U . . .
C52 C 0.6154(8) 0.8293(8) 0.6163(8) 0.052(5) Uani 1 1 d . U . . .
C53 C 0.2088(10) 0.7372(10) 0.3781(12) 0.097(7) Uani 1 1 d . U . . .
H53 H 0.218041 0.751606 0.416697 0.117 Uiso 1 1 calc R U . . .
C54 C 0.1502(11) 0.7373(11) 0.3488(13) 0.110(8) Uani 1 1 d . U . . .
H54 H 0.119788 0.751058 0.366271 0.132 Uiso 1 1 calc R U . . .
C55 C 0.1407(12) 0.7162(11) 0.2939(14) 0.117(9) Uani 1 1 d . U . . .
H55 H 0.101774 0.715762 0.272664 0.141 Uiso 1 1 calc R U . . .
C56 C 0.1811(11) 0.6962(10) 0.2678(12) 0.111(8) Uani 1 1 d . U . . .
H56 H 0.170726 0.681173 0.229406 0.133 Uiso 1 1 calc R U . . .
C57 C 0.2421(10) 0.6971(9) 0.2979(10) 0.093(7) Uani 1 1 d . U . . .
H57 H 0.272241 0.684215 0.279552 0.111 Uiso 1 1 calc R U . . .
C58 C 0.2535(10) 0.7171(8) 0.3531(10) 0.072(6) Uani 1 1 d . U . . .
C59 C 0.4362(10) 0.9294(9) 0.4506(10) 0.085(6) Uani 1 1 d . U . . .
H59 H 0.468299 0.917806 0.434530 0.102 Uiso 1 1 calc R U . . .
C60 C 0.4201(13) 0.9877(11) 0.4495(12) 0.111(8) Uani 1 1 d . U . . .
H60 H 0.441021 1.017357 0.433335 0.133 Uiso 1 1 calc R U . . .
C61 C 0.3742(14) 1.0032(13) 0.4716(14) 0.130(9) Uani 1 1 d . U . . .
H61 H 0.363125 1.044344 0.470624 0.155 Uiso 1 1 calc R U . . .
C62 C 0.3425(14) 0.9620(12) 0.4958(13) 0.130(8) Uani 1 1 d . U . . .
H62 H 0.310484 0.973951 0.511898 0.156 Uiso 1 1 calc R U . . .
C63 C 0.3592(12) 0.9037(11) 0.4955(11) 0.110(7) Uani 1 1 d . U . . .
H63 H 0.337172 0.873977 0.510144 0.132 Uiso 1 1 calc R U . . .
C64 C 0.4062(10) 0.8865(10) 0.4749(10) 0.074(6) Uani 1 1 d . U . . .
C65 C 0.7770(8) 0.7048(8) 0.7102(9) 0.050(4) Uani 1 1 d . U . . .
C66 C 0.7704(8) 0.7273(9) 0.7624(9) 0.062(5) Uani 1 1 d . U . . .
C67 C 0.8098(9) 0.7732(10) 0.7922(10) 0.082(6) Uani 1 1 d . U . . .
H67 H 0.806892 0.788057 0.829199 0.098 Uiso 1 1 calc R U . . .
C68 C 0.8519(10) 0.7941(11) 0.7635(11) 0.096(6) Uani 1 1 d D U . . .
C69 C 0.8593(9) 0.7712(9) 0.7120(10) 0.078(6) Uani 1 1 d . U . . .
H69 H 0.890350 0.784964 0.695425 0.094 Uiso 1 1 calc R U . . .
C70 C 0.8203(8) 0.7267(8) 0.6833(8) 0.053(4) Uani 1 1 d . U . . .
C71 C 0.8916(10) 0.8498(11) 0.7969(10) 0.111(6) Uani 1 1 d D U . . .
C75 C 0.8558(8) 0.5775(8) 0.6440(8) 0.045(4) Uani 1 1 d . U . . .
C76 C 0.8801(8) 0.6368(8) 0.6428(8) 0.054(4) Uani 1 1 d . U . . .
C77 C 0.9403(8) 0.6463(9) 0.6555(9) 0.067(6) Uani 1 1 d . U . . .
H77 H 0.954070 0.685856 0.651370 0.080 Uiso 1 1 calc R U . . .
C78 C 0.9804(9) 0.6018(10) 0.6738(10) 0.084(6) Uani 1 1 d . U . . .
C79 C 0.9574(8) 0.5430(9) 0.6735(9) 0.071(6) Uani 1 1 d . U . . .
H79 H 0.983169 0.510072 0.683825 0.085 Uiso 1 1 calc R U . . .
C80 C 0.8981(8) 0.5321(8) 0.6586(8) 0.052(4) Uani 1 1 d . U . . .
C81 C 1.0440(10) 0.6117(11) 0.6929(11) 0.100(7) Uani 1 1 d D U . . .
C85 C 0.8112(8) 0.4585(8) 0.7458(9) 0.051(4) Uani 1 1 d . U . . .
C86 C 0.8659(7) 0.4437(8) 0.7328(8) 0.055(4) Uani 1 1 d . U . . .
C87 C 0.9122(9) 0.4234(10) 0.7757(10) 0.077(6) Uani 1 1 d . U . . .
H87 H 0.948351 0.416384 0.765150 0.092 Uiso 1 1 calc R U . . .
C88 C 0.9085(10) 0.4133(12) 0.8310(11) 0.093(6) Uani 1 1 d . U . . .
C89 C 0.8574(9) 0.4249(10) 0.8463(9) 0.085(6) Uani 1 1 d . U . . .
H89 H 0.854188 0.419738 0.885425 0.102 Uiso 1 1 calc R U . . .
C90 C 0.8071(8) 0.4454(9) 0.8037(10) 0.071(5) Uani 1 1 d . U . . .
C91 C 0.9592(10) 0.3890(11) 0.8753(10) 0.115(7) Uani 1 1 d D U . . .
C95 C 0.7302(8) 0.5822(9) 0.8174(9) 0.058(5) Uani 1 1 d . U . . .
C96 C 0.7487(8) 0.5353(9) 0.8540(9) 0.059(5) Uani 1 1 d . U . . .
C97 C 0.7756(8) 0.5436(10) 0.9128(9) 0.073(6) Uani 1 1 d . U . . .
H97 H 0.787262 0.510029 0.937330 0.088 Uiso 1 1 calc R U . . .
C98 C 0.7849(8) 0.6035(10) 0.9346(9) 0.073(5) Uani 1 1 d . U . . .
C99 C 0.7663(8) 0.6484(10) 0.8963(9) 0.071(6) Uani 1 1 d . U . . .
H99 H 0.770607 0.688397 0.910575 0.085 Uiso 1 1 calc R U . . .
C100 C 0.7422(8) 0.6410(9) 0.8397(9) 0.062(5) Uani 1 1 d . U . . .
C101 C 0.8158(9) 0.6146(9) 0.9959(10) 0.103(7) Uani 1 1 d D U . . .
C102 C 0.8316(12) 0.5592(11) 1.0298(11) 0.183(13) Uani 1 1 d D U . . .
H10A H 0.797194 0.533638 1.026774 0.275 Uiso 1 1 calc R U . . .
H10B H 0.861409 0.537443 1.014639 0.275 Uiso 1 1 calc R U . . .
H10C H 0.846630 0.569576 1.070375 0.275 Uiso 1 1 calc R U . . .
C103 C 0.8691(9) 0.6512(11) 1.0020(12) 0.150(10) Uani 1 1 d D U . . .
H10D H 0.860264 0.688562 0.980004 0.226 Uiso 1 1 calc R U . . .
H10E H 0.883778 0.660699 1.042889 0.226 Uiso 1 1 calc R U . . .
H10F H 0.898556 0.628566 0.987153 0.226 Uiso 1 1 calc R U . . .
C104 C 0.7762(11) 0.6485(12) 1.0256(11) 0.152(10) Uani 1 1 d D U . . .
H10G H 0.764389 0.685986 1.004595 0.228 Uiso 1 1 calc R U . . .
H10H H 0.741768 0.624137 1.026519 0.228 Uiso 1 1 calc R U . . .
H10I H 0.796247 0.657891 1.065185 0.228 Uiso 1 1 calc R U . . .
C72A C 0.870(2) 0.878(2) 0.846(2) 0.114(8) Uani 0.553(17) 1 d . U P A 1
H72A H 0.872457 0.848580 0.877392 0.171 Uiso 0.553(17) 1 calc R U P A 1
H72B H 0.894179 0.912930 0.860287 0.171 Uiso 0.553(17) 1 calc R U P A 1
H72C H 0.829785 0.890694 0.832795 0.171 Uiso 0.553(17) 1 calc R U P A 1
C73A C 0.887(2) 0.897(2) 0.750(2) 0.113(8) Uani 0.553(17) 1 d . U P A 1
H73A H 0.900823 0.880182 0.716763 0.170 Uiso 0.553(17) 1 calc R U P A 1
H73B H 0.846572 0.909688 0.737328 0.170 Uiso 0.553(17) 1 calc R U P A 1
H73C H 0.910966 0.931924 0.764820 0.170 Uiso 0.553(17) 1 calc R U P A 1
C74A C 0.9567(18) 0.820(2) 0.801(2) 0.107(7) Uani 0.553(17) 1 d . U P A 1
H74A H 0.959900 0.804401 0.762959 0.160 Uiso 0.553(17) 1 calc R U P A 1
H74B H 0.986490 0.850312 0.813649 0.160 Uiso 0.553(17) 1 calc R U P A 1
H74C H 0.962079 0.786527 0.828914 0.160 Uiso 0.553(17) 1 calc R U P A 1
C82A C 1.0528(16) 0.656(2) 0.745(2) 0.112(10) Uani 0.579(18) 1 d . U P B 1
H82A H 1.025839 0.690117 0.734964 0.169 Uiso 0.579(18) 1 calc R U P B 1
H82B H 1.045464 0.635656 0.778881 0.169 Uiso 0.579(18) 1 calc R U P B 1
H82C H 1.092765 0.671413 0.752332 0.169 Uiso 0.579(18) 1 calc R U P B 1
C83A C 1.0623(15) 0.641(2) 0.642(2) 0.102(8) Uani 0.579(18) 1 d . U P B 1
H83A H 1.038862 0.677373 0.631184 0.153 Uiso 0.579(18) 1 calc R U P B 1
H83B H 1.103330 0.652336 0.653145 0.153 Uiso 0.579(18) 1 calc R U P B 1
H83C H 1.056553 0.613165 0.609673 0.153 Uiso 0.579(18) 1 calc R U P B 1
C84A C 1.0820(16) 0.5604(19) 0.703(2) 0.104(9) Uani 0.579(18) 1 d . U P B 1
H84A H 1.122223 0.574177 0.715454 0.155 Uiso 0.579(18) 1 calc R U P B 1
H84B H 1.071692 0.535424 0.733681 0.155 Uiso 0.579(18) 1 calc R U P B 1
H84C H 1.078094 0.536852 0.667649 0.155 Uiso 0.579(18) 1 calc R U P B 1
C92A C 1.0078(16) 0.4382(17) 0.8678(19) 0.111(9) Uani 0.495(18) 1 d D U P C 1
H92A H 1.011655 0.439192 0.827349 0.166 Uiso 0.495(18) 1 calc R U P C 1
H92B H 0.996089 0.477937 0.879079 0.166 Uiso 0.495(18) 1 calc R U P C 1
H92C H 1.045151 0.427164 0.892456 0.166 Uiso 0.495(18) 1 calc R U P C 1
C93A C 0.985(2) 0.3291(16) 0.855(2) 0.114(10) Uani 0.495(18) 1 d D U P C 1
H93A H 0.987784 0.332948 0.814481 0.171 Uiso 0.495(18) 1 calc R U P C 1
H93B H 1.023419 0.321716 0.878954 0.171 Uiso 0.495(18) 1 calc R U P C 1
H93C H 0.959171 0.295403 0.859083 0.171 Uiso 0.495(18) 1 calc R U P C 1
C94A C 0.953(2) 0.387(2) 0.9336(19) 0.120(10) Uani 0.495(18) 1 d D U P C 1
H94A H 0.988971 0.370771 0.957614 0.180 Uiso 0.495(18) 1 calc R U P C 1
H94B H 0.947106 0.428095 0.946554 0.180 Uiso 0.495(18) 1 calc R U P C 1
H94C H 0.920426 0.361828 0.936899 0.180 Uiso 0.495(18) 1 calc R U P C 1
C72B C 0.856(2) 0.9022(16) 0.798(2) 0.114(8) Uani 0.447(17) 1 d D U P A 2
H72D H 0.823402 0.892157 0.816300 0.171 Uiso 0.447(17) 1 calc R U P A 2
H72E H 0.878803 0.934535 0.819236 0.171 Uiso 0.447(17) 1 calc R U P A 2
H72F H 0.840211 0.915527 0.757924 0.171 Uiso 0.447(17) 1 calc R U P A 2
C73B C 0.9380(18) 0.865(2) 0.770(2) 0.113(8) Uani 0.447(17) 1 d D U P A 2
H73D H 0.922518 0.875777 0.729534 0.170 Uiso 0.447(17) 1 calc R U P A 2
H73E H 0.959654 0.898648 0.790185 0.170 Uiso 0.447(17) 1 calc R U P A 2
H73F H 0.963812 0.829979 0.771286 0.170 Uiso 0.447(17) 1 calc R U P A 2
C74B C 0.9148(19) 0.834(2) 0.8562(16) 0.107(7) Uani 0.447(17) 1 d D U P A 2
H74D H 0.882859 0.823151 0.875162 0.160 Uiso 0.447(17) 1 calc R U P A 2
H74E H 0.940664 0.798891 0.857430 0.160 Uiso 0.447(17) 1 calc R U P A 2
H74F H 0.936505 0.867559 0.876328 0.160 Uiso 0.447(17) 1 calc R U P A 2
C82B C 1.075(2) 0.579(2) 0.653(2) 0.112(10) Uani 0.421(18) 1 d D U P B 2
H82D H 1.116867 0.585808 0.665864 0.169 Uiso 0.421(18) 1 calc R U P B 2
H82E H 1.066605 0.536215 0.654098 0.169 Uiso 0.421(18) 1 calc R U P B 2
H82F H 1.062024 0.594595 0.613867 0.169 Uiso 0.421(18) 1 calc R U P B 2
C83B C 1.063(2) 0.6759(19) 0.697(2) 0.102(8) Uani 0.421(18) 1 d D U P B 2
H83D H 1.042492 0.697677 0.722607 0.153 Uiso 0.421(18) 1 calc R U P B 2
H83E H 1.104653 0.678132 0.711641 0.153 Uiso 0.421(18) 1 calc R U P B 2
H83F H 1.053264 0.694136 0.658081 0.153 Uiso 0.421(18) 1 calc R U P B 2
C84B C 1.061(2) 0.584(2) 0.752(2) 0.104(9) Uani 0.421(18) 1 d D U P B 2
H84D H 1.041418 0.605200 0.778637 0.155 Uiso 0.421(18) 1 calc R U P B 2
H84E H 1.050939 0.541743 0.750117 0.155 Uiso 0.421(18) 1 calc R U P B 2
H84F H 1.103481 0.588498 0.765584 0.155 Uiso 0.421(18) 1 calc R U P B 2
C92B C 0.9328(16) 0.3278(16) 0.8965(18) 0.111(9) Uani 0.505(18) 1 d D U P C 2
H92D H 0.896370 0.336864 0.908593 0.166 Uiso 0.505(18) 1 calc R U P C 2
H92E H 0.925390 0.298789 0.864650 0.166 Uiso 0.505(18) 1 calc R U P C 2
H92F H 0.960573 0.310651 0.929183 0.166 Uiso 0.505(18) 1 calc R U P C 2
C93B C 0.971(2) 0.4282(19) 0.9322(18) 0.114(10) Uani 0.505(18) 1 d D U P C 2
H93D H 0.934446 0.438289 0.942862 0.171 Uiso 0.505(18) 1 calc R U P C 2
H93E H 0.995605 0.405372 0.963606 0.171 Uiso 0.505(18) 1 calc R U P C 2
H93F H 0.991397 0.465238 0.925439 0.171 Uiso 0.505(18) 1 calc R U P C 2
C94B C 1.0130(17) 0.373(2) 0.8580(18) 0.120(10) Uani 0.505(18) 1 d D U P C 2
H94D H 1.041083 0.358153 0.891642 0.180 Uiso 0.505(18) 1 calc R U P C 2
H94E H 1.005355 0.341534 0.828381 0.180 Uiso 0.505(18) 1 calc R U P C 2
H94F H 1.028926 0.408515 0.842286 0.180 Uiso 0.505(18) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.049(12) . ?
Co1 O8 2.080(11) 3_666 ?
Co1 O9 2.092(11) . ?
Co1 O12 2.063(12) . ?
Co1 O19 2.054(13) . ?
Co1 O21 2.138(12) . ?
Co2 O2 2.020(13) . ?
Co2 O5 2.025(12) . ?
Co2 O9 2.041(11) . ?
Co2 O10 2.066(12) . ?
Co2 O13 2.099(12) . ?
Co2 O21 2.295(11) . ?
Co3 O3 2.015(13) 3_666 ?
Co3 O6 2.021(12) . ?
Co3 O10 2.099(12) . ?
Co3 O11 2.098(11) . ?
Co3 O15 2.109(12) . ?
Co3 O21 2.226(12) . ?
Co4 O4 2.008(14) 3_666 ?
Co4 O7 2.003(12) 3_666 ?
Co4 O11 2.049(11) . ?
Co4 O12 2.071(13) . ?
Co4 O17 2.104(11) . ?
Co4 O21 2.364(11) . ?
S1 O13 1.457(12) . ?
S1 O14 1.411(13) . ?
S1 C66 1.76(2) . ?
S1 C100 1.75(2) . ?
S2 O15 1.433(12) . ?
S2 O16 1.412(13) . ?
S2 C70 1.70(2) . ?
S2 C76 1.752(19) . ?
S3 O17 1.425(12) . ?
S3 O18 1.433(12) . ?
S3 C80 1.77(2) . ?
S3 C86 1.72(2) . ?
S4 O19 1.483(12) . ?
S4 O20 1.428(13) . ?
S4 C90 1.79(2) . ?
S4 C96 1.79(2) . ?
O1 C1 1.28(2) . ?
O2 C1 1.23(2) . ?
O3 C14 1.26(2) . ?
O4 C14 1.22(2) . ?
O5 C33 1.29(2) . ?
O6 C33 1.200(19) . ?
O7 C46 1.23(2) . ?
O8 C46 1.28(2) . ?
O9 C95 1.36(2) . ?
O10 C65 1.36(2) . ?
O11 C75 1.315(18) . ?
O12 C85 1.309(19) . ?
O21 C1O 1.55(2) . ?
N1 C7 1.36(2) . ?
N1 C13 1.39(2) . ?
N1 C32 1.39(2) . ?
N2 C39 1.42(2) . ?
N2 C45 1.40(2) . ?
N2 C64 1.45(2) . ?
C1 C4 1.51(3) . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
C2 C3 1.39(2) . ?
C2 C7 1.40(2) . ?
C2 C8 1.51(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 C5 1.45(2) . ?
C5 C6 1.39(2) . ?
C5 C20 1.46(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.40(2) . ?
C8 C9 1.41(2) . ?
C8 C13 1.37(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(2) . ?
C10 C11 1.37(2) . ?
C10 C14 1.52(3) . ?
C11 C12 1.39(2) . ?
C11 C26 1.53(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C15 C20 1.35(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.38(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.39(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.40(3) . ?
C27 C32 1.35(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.38(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.33(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.33(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.39(3) . ?
C33 C36 1.524(13) . ?
C34 C35 1.34(2) . ?
C34 C39 1.38(2) . ?
C34 C40 1.45(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.43(2) . ?
C36 C37 1.38(2) . ?
C37 C38 1.38(2) . ?
C37 C52 1.54(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(2) . ?
C40 C41 1.42(2) . ?
C40 C45 1.38(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.36(2) . ?
C42 C43 1.43(2) . ?
C42 C46 1.54(3) . ?
C43 C44 1.40(2) . ?
C43 C58 1.50(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.40(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.44(3) . ?
C47 C52 1.35(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.35(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.35(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.42(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(3) . ?
C53 C58 1.38(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.35(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.32(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.47(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.35(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.35(3) . ?
C59 C64 1.38(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.34(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.38(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.36(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.36(3) . ?
C65 C66 1.37(2) . ?
C65 C70 1.40(2) . ?
C66 C67 1.46(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.39(3) . ?
C68 C69 1.36(3) . ?
C68 C71 1.65(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.42(2) . ?
C71 C72A 1.50(5) . ?
C71 C73A 1.52(5) . ?
C71 C74A 1.66(4) . ?
C71 C72B 1.44(3) . ?
C71 C73B 1.41(3) . ?
C71 C74B 1.44(3) . ?
C75 C76 1.44(2) . ?
C75 C80 1.41(2) . ?
C76 C77 1.40(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.37(2) . ?
C78 C79 1.42(3) . ?
C78 C81 1.49(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.39(2) . ?
C81 C82A 1.55(4) . ?
C81 C83A 1.50(4) . ?
C81 C84A 1.44(4) . ?
C81 C82B 1.49(4) . ?
C81 C83B 1.49(4) . ?
C81 C84B 1.50(4) . ?
C85 C86 1.42(2) . ?
C85 C90 1.42(3) . ?
C86 C87 1.40(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.35(3) . ?
C88 C89 1.35(3) . ?
C88 C91 1.52(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.46(3) . ?
C91 C92A 1.62(2) . ?
C91 C93A 1.58(2) . ?
C91 C94A 1.41(4) . ?
C91 C92B 1.62(2) . ?
C91 C93B 1.58(2) . ?
C91 C94B 1.46(4) . ?
C95 C96 1.37(2) . ?
C95 C100 1.42(3) . ?
C96 C97 1.42(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.43(3) . ?
C98 C99 1.36(3) . ?
C98 C101 1.50(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.35(2) . ?
C101 C102 1.474(19) . ?
C101 C103 1.479(19) . ?
C101 C104 1.49(2) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 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
O1 Co1 O8 81.5(5) . 3_666 ?
O1 Co1 O9 95.7(5) . . ?
O1 Co1 O12 172.7(5) . . ?
O1 Co1 O19 86.0(5) . . ?
O1 Co1 O21 99.6(4) . . ?
O8 Co1 O9 174.4(5) 3_666 . ?
O8 Co1 O21 100.7(5) 3_666 . ?
O9 Co1 O21 84.4(4) . . ?
O12 Co1 O8 94.5(4) . 3_666 ?
O12 Co1 O9 87.8(4) . . ?
O12 Co1 O21 87.1(5) . . ?
O19 Co1 O8 87.2(5) . 3_666 ?
O19 Co1 O9 87.9(5) . . ?
O19 Co1 O12 87.8(5) . . ?
O19 Co1 O21 170.9(5) . . ?
O2 Co2 O5 85.8(5) . . ?
O2 Co2 O9 92.1(5) . . ?
O2 Co2 O10 177.2(5) . . ?
O2 Co2 O13 88.0(5) . . ?
O2 Co2 O21 99.1(4) . . ?
O5 Co2 O9 176.9(5) . . ?
O5 Co2 O10 92.8(5) . . ?
O5 Co2 O13 87.2(5) . . ?
O5 Co2 O21 100.8(4) . . ?
O9 Co2 O10 89.2(5) . . ?
O9 Co2 O13 90.5(5) . . ?
O9 Co2 O21 81.7(4) . . ?
O10 Co2 O13 89.5(5) . . ?
O10 Co2 O21 83.5(4) . . ?
O13 Co2 O21 169.6(4) . . ?
O3 Co3 O6 82.7(5) 3_666 . ?
O3 Co3 O10 176.5(5) 3_666 . ?
O3 Co3 O11 94.6(5) 3_666 . ?
O3 Co3 O15 90.2(5) 3_666 . ?
O3 Co3 O21 97.0(5) 3_666 . ?
O6 Co3 O10 94.0(5) . . ?
O6 Co3 O11 175.3(5) . . ?
O6 Co3 O15 90.2(5) . . ?
O6 Co3 O21 98.7(5) . . ?
O10 Co3 O15 88.7(5) . . ?
O10 Co3 O21 84.5(4) . . ?
O11 Co3 O10 88.6(4) . . ?
O11 Co3 O15 85.9(5) . . ?
O11 Co3 O21 85.4(4) . . ?
O15 Co3 O21 169.1(5) . . ?
O4 Co4 O11 91.5(5) 3_666 . ?
O4 Co4 O12 176.1(5) 3_666 . ?
O4 Co4 O17 87.8(5) 3_666 . ?
O4 Co4 O21 102.2(5) 3_666 . ?
O7 Co4 O4 85.5(5) 3_666 3_666 ?
O7 Co4 O11 176.0(5) 3_666 . ?
O7 Co4 O12 91.9(5) 3_666 . ?
O7 Co4 O17 87.7(5) 3_666 . ?
O7 Co4 O21 100.2(4) 3_666 . ?
O11 Co4 O12 90.9(5) . . ?
O11 Co4 O17 89.5(5) . . ?
O11 Co4 O21 83.0(4) . . ?
O12 Co4 O17 89.1(5) . . ?
O12 Co4 O21 81.2(4) . . ?
O17 Co4 O21 167.6(4) . . ?
O13 S1 C66 108.8(9) . . ?
O13 S1 C100 109.6(8) . . ?
O14 S1 O13 115.9(8) . . ?
O14 S1 C66 109.3(9) . . ?
O14 S1 C100 105.9(9) . . ?
C100 S1 C66 107.0(9) . . ?
O15 S2 C70 109.3(8) . . ?
O15 S2 C76 110.7(8) . . ?
O16 S2 O15 116.5(8) . . ?
O16 S2 C70 109.1(9) . . ?
O16 S2 C76 106.0(8) . . ?
C70 S2 C76 104.7(9) . . ?
O17 S3 O18 117.1(7) . . ?
O17 S3 C80 108.4(8) . . ?
O17 S3 C86 109.3(8) . . ?
O18 S3 C80 106.7(8) . . ?
O18 S3 C86 106.0(8) . . ?
C86 S3 C80 109.0(9) . . ?
O19 S4 C90 108.1(9) . . ?
O19 S4 C96 108.3(8) . . ?
O20 S4 O19 116.4(8) . . ?
O20 S4 C90 112.2(9) . . ?
O20 S4 C96 106.5(9) . . ?
C90 S4 C96 104.5(9) . . ?
C1 O1 Co1 124.9(13) . . ?
C1 O2 Co2 130.1(13) . . ?
C14 O3 Co3 127.2(13) . 3_666 ?
C14 O4 Co4 126.0(15) . 3_666 ?
C33 O5 Co2 124.6(10) . . ?
C33 O6 Co3 128.1(13) . . ?
C46 O7 Co4 128.5(13) . 3_666 ?
C46 O8 Co1 123.1(12) . 3_666 ?
Co2 O9 Co1 93.5(5) . . ?
C95 O9 Co1 133.4(11) . . ?
C95 O9 Co2 130.3(11) . . ?
Co2 O10 Co3 93.3(5) . . ?
C65 O10 Co2 133.6(12) . . ?
C65 O10 Co3 131.1(12) . . ?
Co4 O11 Co3 94.0(4) . . ?
C75 O11 Co3 134.5(11) . . ?
C75 O11 Co4 130.6(11) . . ?
Co1 O12 Co4 93.6(5) . . ?
C85 O12 Co1 137.1(13) . . ?
C85 O12 Co4 128.2(12) . . ?
S1 O13 Co2 117.4(7) . . ?
S2 O15 Co3 120.7(8) . . ?
S3 O17 Co4 119.6(7) . . ?
S4 O19 Co1 121.7(7) . . ?
Co1 O21 Co2 85.5(4) . . ?
Co1 O21 Co3 144.0(5) . . ?
Co1 O21 Co4 83.9(4) . . ?
Co2 O21 Co4 140.5(5) . . ?
Co3 O21 Co2 84.1(4) . . ?
Co3 O21 Co4 82.7(4) . . ?
C1O O21 Co1 107.5(10) . . ?
C1O O21 Co2 110.0(10) . . ?
C1O O21 Co3 108.4(10) . . ?
C1O O21 Co4 109.5(10) . . ?
C7 N1 C13 109.0(16) . . ?
C7 N1 C32 123.9(16) . . ?
C32 N1 C13 126.9(16) . . ?
C39 N2 C64 125.7(16) . . ?
C45 N2 C39 106.5(15) . . ?
C45 N2 C64 127.7(15) . . ?
O1 C1 C4 116.4(18) . . ?
O2 C1 O1 126.5(19) . . ?
O2 C1 C4 117.1(19) . . ?
O21 C1O H1OA 109.5 . . ?
O21 C1O H1OB 109.5 . . ?
O21 C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
C3 C2 C7 123.8(18) . . ?
C3 C2 C8 132.0(18) . . ?
C7 C2 C8 104.2(16) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(18) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C1 117.3(17) . . ?
C3 C4 C5 120.5(17) . . ?
C5 C4 C1 122.1(16) . . ?
C4 C5 C20 121.6(16) . . ?
C6 C5 C4 118.8(16) . . ?
C6 C5 C20 119.7(17) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(18) . . ?
C7 C6 H6 119.3 . . ?
N1 C7 C2 110.4(17) . . ?
N1 C7 C6 132.1(18) . . ?
C6 C7 C2 117.3(17) . . ?
C9 C8 C2 131.2(17) . . ?
C13 C8 C2 106.5(18) . . ?
C13 C8 C9 121.9(18) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.6(18) . . ?
C10 C9 H9 121.7 . . ?
C9 C10 C14 117.4(17) . . ?
C11 C10 C9 120.5(19) . . ?
C11 C10 C14 121.0(17) . . ?
C10 C11 C12 123.9(18) . . ?
C10 C11 C26 119.9(17) . . ?
C12 C11 C26 116.1(16) . . ?
C11 C12 H12 122.4 . . ?
C11 C12 C13 115.3(17) . . ?
C13 C12 H12 122.4 . . ?
N1 C13 C12 128.8(17) . . ?
C8 C13 N1 109.9(18) . . ?
C8 C13 C12 121.2(19) . . ?
O3 C14 C10 115(2) . . ?
O4 C14 O3 129(2) . . ?
O4 C14 C10 117(2) . . ?
C16 C15 H15 116.9 . . ?
C20 C15 H15 116.9 . . ?
C20 C15 C16 126(2) . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117(2) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C5 124.5(19) . . ?
C15 C20 C19 115.6(19) . . ?
C19 C20 C5 119.9(18) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C26 120.0 . . ?
C26 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C11 122.6(13) . . ?
C25 C26 C11 117.4(13) . . ?
C25 C26 C21 120.0 . . ?
C28 C27 H27 116.6 . . ?
C32 C27 H27 116.6 . . ?
C32 C27 C28 127(2) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 C27 116(3) . . ?
C29 C28 H28 122.0 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 118(3) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 117.7 . . ?
C31 C30 C29 125(3) . . ?
C31 C30 H30 117.7 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 122(3) . . ?
C32 C31 H31 119.1 . . ?
N1 C32 C31 118(2) . . ?
C27 C32 N1 129(2) . . ?
C27 C32 C31 113(2) . . ?
O5 C33 C36 108.4(16) . . ?
O6 C33 O5 129.2(16) . . ?
O6 C33 C36 122.4(19) . . ?
C35 C34 C39 118.7(18) . . ?
C35 C34 C40 135.8(17) . . ?
C39 C34 C40 105.5(16) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.5(17) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C33 115.5(15) . . ?
C37 C36 C33 127.1(16) . . ?
C37 C36 C35 117.2(14) . . ?
C36 C37 C38 122.6(17) . . ?
C36 C37 C52 117.8(16) . . ?
C38 C37 C52 119.6(17) . . ?
C37 C38 H38 121.5 . . ?
C37 C38 C39 117.0(18) . . ?
C39 C38 H38 121.5 . . ?
C34 C39 N2 110.3(17) . . ?
C34 C39 C38 122.9(18) . . ?
C38 C39 N2 126.6(17) . . ?
C41 C40 C34 132.5(17) . . ?
C45 C40 C34 109.0(17) . . ?
C45 C40 C41 118.5(17) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(17) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 122.2(17) . . ?
C41 C42 C46 119.0(16) . . ?
C43 C42 C46 117.9(16) . . ?
C42 C43 C58 122.8(17) . . ?
C44 C43 C42 116.9(17) . . ?
C44 C43 C58 120.2(17) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(18) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 N2 108.7(16) . . ?
C40 C45 C44 121.4(18) . . ?
C44 C45 N2 129.7(17) . . ?
O7 C46 O8 129.1(19) . . ?
O7 C46 C42 116.0(18) . . ?
O8 C46 C42 114.9(17) . . ?
C48 C47 H47 120.8 . . ?
C52 C47 H47 120.8 . . ?
C52 C47 C48 118(2) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118(2) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 H49 117.8 . . ?
C48 C49 C50 124(2) . . ?
C50 C49 H49 117.8 . . ?
C49 C50 H50 121.3 . . ?
C51 C50 C49 117(2) . . ?
C51 C50 H50 121.3 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121(2) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C37 122.3(19) . . ?
C47 C52 C51 120.2(19) . . ?
C51 C52 C37 117.5(18) . . ?
C54 C53 H53 118.5 . . ?
C58 C53 H53 118.5 . . ?
C58 C53 C54 123(3) . . ?
C53 C54 H54 122.6 . . ?
C55 C54 C53 115(3) . . ?
C55 C54 H54 122.6 . . ?
C54 C55 H55 117.4 . . ?
C56 C55 C54 125(3) . . ?
C56 C55 H55 117.4 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 121.6 . . ?
C58 C57 C56 117(2) . . ?
C58 C57 H57 121.6 . . ?
C53 C58 C43 121(2) . . ?
C57 C58 C43 118(2) . . ?
C57 C58 C53 120(2) . . ?
C60 C59 H59 119.8 . . ?
C60 C59 C64 120(3) . . ?
C64 C59 H59 119.8 . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119(3) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 118.6 . . ?
C60 C61 C62 123(3) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 H62 121.6 . . ?
C63 C62 C61 117(3) . . ?
C63 C62 H62 121.6 . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122(3) . . ?
C64 C63 H63 118.9 . . ?
C59 C64 N2 117(2) . . ?
C63 C64 N2 124(2) . . ?
C63 C64 C59 119(2) . . ?
O10 C65 C66 118.2(18) . . ?
O10 C65 C70 120.9(18) . . ?
C66 C65 C70 120.8(19) . . ?
C65 C66 S1 128.0(16) . . ?
C65 C66 C67 120.8(19) . . ?
C67 C66 S1 111.2(16) . . ?
C66 C67 H67 121.9 . . ?
C68 C67 C66 116(2) . . ?
C68 C67 H67 121.9 . . ?
C67 C68 C71 114.0(19) . . ?
C69 C68 C67 123(2) . . ?
C69 C68 C71 122.8(19) . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 120(2) . . ?
C70 C69 H69 120.1 . . ?
C65 C70 S2 127.3(15) . . ?
C65 C70 C69 119.0(19) . . ?
C69 C70 S2 113.3(15) . . ?
C68 C71 C74A 99(2) . . ?
C72A C71 C68 116(2) . . ?
C72A C71 C73A 107(3) . . ?
C72A C71 C74A 125(3) . . ?
C73A C71 C68 103(2) . . ?
C73A C71 C74A 104(3) . . ?
C72B C71 C68 109.6(19) . . ?
C73B C71 C68 112(2) . . ?
C73B C71 C72B 109(2) . . ?
C73B C71 C74B 109(2) . . ?
C74B C71 C68 109.9(19) . . ?
C74B C71 C72B 107(2) . . ?
O11 C75 C76 121.6(16) . . ?
O11 C75 C80 125.0(17) . . ?
C80 C75 C76 113.4(16) . . ?
C75 C76 S2 123.3(13) . . ?
C77 C76 S2 115.1(15) . . ?
C77 C76 C75 121.5(17) . . ?
C76 C77 H77 118.1 . . ?
C78 C77 C76 123.8(19) . . ?
C78 C77 H77 118.1 . . ?
C77 C78 C79 115.3(19) . . ?
C77 C78 C81 125(2) . . ?
C79 C78 C81 119.8(19) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 C78 121.7(18) . . ?
C80 C79 H79 119.2 . . ?
C75 C80 S3 122.9(14) . . ?
C79 C80 S3 112.9(14) . . ?
C79 C80 C75 124.0(18) . . ?
C78 C81 C82A 107(2) . . ?
C78 C81 C83A 105(2) . . ?
C78 C81 C83B 115(3) . . ?
C78 C81 C84B 107(3) . . ?
C83A C81 C82A 109(3) . . ?
C84A C81 C78 119(2) . . ?
C84A C81 C82A 113(3) . . ?
C84A C81 C83A 102(3) . . ?
C82B C81 C78 109(3) . . ?
C82B C81 C83B 108.8(18) . . ?
C82B C81 C84B 108.3(18) . . ?
C83B C81 C84B 108.1(18) . . ?
O12 C85 C86 127.3(19) . . ?
O12 C85 C90 118.6(18) . . ?
C86 C85 C90 114.0(18) . . ?
C85 C86 S3 121.9(15) . . ?
C87 C86 S3 116.5(15) . . ?
C87 C86 C85 121.5(19) . . ?
C86 C87 H87 118.0 . . ?
C88 C87 C86 124(2) . . ?
C88 C87 H87 118.0 . . ?
C87 C88 C89 118(2) . . ?
C87 C88 C91 122(2) . . ?
C89 C88 C91 120(2) . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121(2) . . ?
C90 C89 H89 119.5 . . ?
C85 C90 S4 125.7(15) . . ?
C85 C90 C89 121.3(19) . . ?
C89 C90 S4 112.7(17) . . ?
C88 C91 C92A 99(2) . . ?
C88 C91 C93A 113(2) . . ?
C88 C91 C92B 102(2) . . ?
C88 C91 C93B 112(2) . . ?
C93A C91 C92A 102.3(18) . . ?
C94A C91 C88 117(3) . . ?
C94A C91 C92A 110(2) . . ?
C94A C91 C93A 113(2) . . ?
C93B C91 C92B 102.3(18) . . ?
C94B C91 C88 120(3) . . ?
C94B C91 C92B 107.2(19) . . ?
C94B C91 C93B 111(2) . . ?
O9 C95 C96 121.2(18) . . ?
O9 C95 C100 121.3(18) . . ?
C96 C95 C100 117.0(18) . . ?
C95 C96 S4 125.4(16) . . ?
C95 C96 C97 122.8(19) . . ?
C97 C96 S4 111.8(15) . . ?
C96 C97 H97 120.7 . . ?
C96 C97 C98 119(2) . . ?
C98 C97 H97 120.7 . . ?
C97 C98 C101 120.5(19) . . ?
C99 C98 C97 116(2) . . ?
C99 C98 C101 123(2) . . ?
C98 C99 H99 117.2 . . ?
C100 C99 C98 126(2) . . ?
C100 C99 H99 117.2 . . ?
C95 C100 S1 124.8(15) . . ?
C99 C100 S1 115.0(16) . . ?
C99 C100 C95 119(2) . . ?
C102 C101 C98 113.8(19) . . ?
C102 C101 C103 107.1(15) . . ?
C102 C101 C104 106.4(16) . . ?
C103 C101 C98 114.5(19) . . ?
C103 C101 C104 106.2(15) . . ?
C104 C101 C98 108.3(19) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72B 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C73A H73A 109.5 . . ?
C71 C73A H73B 109.5 . . ?
C71 C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71 C74A H74A 109.5 . . ?
C71 C74A H74B 109.5 . . ?
C71 C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C81 C82A H82A 109.5 . . ?
C81 C82A H82B 109.5 . . ?
C81 C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C81 C83A H83A 109.5 . . ?
C81 C83A H83B 109.5 . . ?
C81 C83A H83C 109.5 . . ?
H83A C83A H83B 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C81 C84A H84A 109.5 . . ?
C81 C84A H84B 109.5 . . ?
C81 C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C91 C92A H92A 109.5 . . ?
C91 C92A H92B 109.5 . . ?
C91 C92A H92C 109.5 . . ?
H92A C92A H92B 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C91 C93A H93A 109.5 . . ?
C91 C93A H93B 109.5 . . ?
C91 C93A H93C 109.5 . . ?
H93A C93A H93B 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C91 C94A H94A 109.5 . . ?
C91 C94A H94B 109.5 . . ?
C91 C94A H94C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72E 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73B H73D 109.5 . . ?
C71 C73B H73E 109.5 . . ?
C71 C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71 C74B H74D 109.5 . . ?
C71 C74B H74E 109.5 . . ?
C71 C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C81 C82B H82D 109.5 . . ?
C81 C82B H82E 109.5 . . ?
C81 C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C81 C83B H83D 109.5 . . ?
C81 C83B H83E 109.5 . . ?
C81 C83B H83F 109.5 . . ?
H83D C83B H83E 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C81 C84B H84D 109.5 . . ?
C81 C84B H84E 109.5 . . ?
C81 C84B H84F 109.5 . . ?
H84D C84B H84E 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C91 C92B H92D 109.5 . . ?
C91 C92B H92E 109.5 . . ?
C91 C92B H92F 109.5 . . ?
H92D C92B H92E 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
C91 C93B H93D 109.5 . . ?
C91 C93B H93E 109.5 . . ?
C91 C93B H93F 109.5 . . ?
H93D C93B H93E 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C91 C94B H94D 109.5 . . ?
C91 C94B H94E 109.5 . . ?
C91 C94B H94F 109.5 . . ?
H94D C94B H94E 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 5(3) . . . . ?
Co1 O1 C1 C4 -176.7(11) . . . . ?
Co1 O8 C46 O7 6(3) 3_666 . . . ?
Co1 O8 C46 C42 -176.0(10) 3_666 . . . ?
Co1 O9 C95 C96 11(3) . . . . ?
Co1 O9 C95 C100 -176.5(13) . . . . ?
Co1 O12 C85 C86 171.2(13) . . . . ?
Co1 O12 C85 C90 -5(3) . . . . ?
Co2 O2 C1 O1 2(3) . . . . ?
Co2 O2 C1 C4 -176.5(11) . . . . ?
Co2 O5 C33 O6 -4(3) . . . . ?
Co2 O5 C33 C36 175.1(10) . . . . ?
Co2 O9 C95 C96 166.5(13) . . . . ?
Co2 O9 C95 C100 -21(3) . . . . ?
Co2 O10 C65 C66 12(2) . . . . ?
Co2 O10 C65 C70 -165.9(12) . . . . ?
Co3 O3 C14 O4 -7(3) 3_666 . . . ?
Co3 O3 C14 C10 174.4(11) 3_666 . . . ?
Co3 O6 C33 O5 -1(3) . . . . ?
Co3 O6 C33 C36 179.6(11) . . . . ?
Co3 O10 C65 C66 171.6(12) . . . . ?
Co3 O10 C65 C70 -6(2) . . . . ?
Co3 O11 C75 C76 7(3) . . . . ?
Co3 O11 C75 C80 -173.3(13) . . . . ?
Co4 O4 C14 O3 -6(3) 3_666 . . . ?
Co4 O4 C14 C10 172.6(11) 3_666 . . . ?
Co4 O7 C46 O8 -1(3) 3_666 . . . ?
Co4 O7 C46 C42 -178.5(10) 3_666 . . . ?
Co4 O11 C75 C76 172.4(12) . . . . ?
Co4 O11 C75 C80 -7(3) . . . . ?
Co4 O12 C85 C86 7(3) . . . . ?
Co4 O12 C85 C90 -169.6(13) . . . . ?
S1 C66 C67 C68 -177.8(17) . . . . ?
S2 C76 C77 C78 179.0(18) . . . . ?
S3 C86 C87 C88 179(2) . . . . ?
S4 C96 C97 C98 176.7(15) . . . . ?
O1 C1 C4 C3 -65(2) . . . . ?
O1 C1 C4 C5 119.5(19) . . . . ?
O2 C1 C4 C3 113(2) . . . . ?
O2 C1 C4 C5 -62(2) . . . . ?
O5 C33 C36 C35 -103.4(18) . . . . ?
O5 C33 C36 C37 71(2) . . . . ?
O6 C33 C36 C35 76(2) . . . . ?
O6 C33 C36 C37 -109(2) . . . . ?
O9 C95 C96 S4 -1(3) . . . . ?
O9 C95 C96 C97 176.9(17) . . . . ?
O9 C95 C100 S1 12(3) . . . . ?
O9 C95 C100 C99 -178.7(17) . . . . ?
O10 C65 C66 S1 0(3) . . . . ?
O10 C65 C66 C67 179.6(16) . . . . ?
O10 C65 C70 S2 -7(3) . . . . ?
O10 C65 C70 C69 -179.3(16) . . . . ?
O11 C75 C76 S2 -4(3) . . . . ?
O11 C75 C76 C77 179.8(17) . . . . ?
O11 C75 C80 S3 -2(3) . . . . ?
O11 C75 C80 C79 -177.0(18) . . . . ?
O12 C85 C86 S3 3(3) . . . . ?
O12 C85 C86 C87 178.0(18) . . . . ?
O12 C85 C90 S4 -3(3) . . . . ?
O12 C85 C90 C89 -176.8(17) . . . . ?
O13 S1 C66 C65 -38(2) . . . . ?
O13 S1 C66 C67 143.2(14) . . . . ?
O13 S1 C100 C95 30(2) . . . . ?
O13 S1 C100 C99 -140.2(15) . . . . ?
O14 S1 O13 Co2 -178.1(8) . . . . ?
O14 S1 C66 C65 -165.0(17) . . . . ?
O14 S1 C66 C67 15.7(17) . . . . ?
O14 S1 C100 C95 155.5(17) . . . . ?
O14 S1 C100 C99 -14.4(18) . . . . ?
O15 S2 C70 C65 39.6(18) . . . . ?
O15 S2 C70 C69 -147.6(14) . . . . ?
O15 S2 C76 C75 -28.9(19) . . . . ?
O15 S2 C76 C77 147.5(14) . . . . ?
O16 S2 O15 Co3 179.1(7) . . . . ?
O16 S2 C70 C65 167.9(15) . . . . ?
O16 S2 C70 C69 -19.2(16) . . . . ?
O16 S2 C76 C75 -156.0(15) . . . . ?
O16 S2 C76 C77 20.4(17) . . . . ?
O17 S3 C80 C75 36.6(17) . . . . ?
O17 S3 C80 C79 -148.0(14) . . . . ?
O17 S3 C86 C85 -37.8(17) . . . . ?
O17 S3 C86 C87 147.1(14) . . . . ?
O18 S3 O17 Co4 -179.5(7) . . . . ?
O18 S3 C80 C75 163.6(15) . . . . ?
O18 S3 C80 C79 -21.1(16) . . . . ?
O18 S3 C86 C85 -164.9(14) . . . . ?
O18 S3 C86 C87 20.0(17) . . . . ?
O19 S4 C90 C85 33(2) . . . . ?
O19 S4 C90 C89 -152.6(14) . . . . ?
O19 S4 C96 C95 -33(2) . . . . ?
O19 S4 C96 C97 149.4(14) . . . . ?
O20 S4 O19 Co1 177.0(8) . . . . ?
O20 S4 C90 C85 162.5(16) . . . . ?
O20 S4 C90 C89 -22.9(18) . . . . ?
O20 S4 C96 C95 -158.5(17) . . . . ?
O20 S4 C96 C97 23.4(16) . . . . ?
C1 C4 C5 C6 172.2(17) . . . . ?
C1 C4 C5 C20 -7(3) . . . . ?
C2 C3 C4 C1 -170.3(17) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C2 C8 C9 C10 -175.3(17) . . . . ?
C2 C8 C13 N1 -2(2) . . . . ?
C2 C8 C13 C12 -177.8(16) . . . . ?
C3 C2 C7 N1 179.6(16) . . . . ?
C3 C2 C7 C6 4(3) . . . . ?
C3 C2 C8 C9 -5(3) . . . . ?
C3 C2 C8 C13 -178.2(19) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C3 C4 C5 C20 178.0(17) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C20 C15 -44(3) . . . . ?
C4 C5 C20 C19 135.5(19) . . . . ?
C5 C6 C7 N1 -176.1(17) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C6 C5 C20 C15 136(2) . . . . ?
C6 C5 C20 C19 -44(3) . . . . ?
C7 N1 C13 C8 2(2) . . . . ?
C7 N1 C13 C12 177.8(18) . . . . ?
C7 N1 C32 C27 -65(3) . . . . ?
C7 N1 C32 C31 112(2) . . . . ?
C7 C2 C3 C4 -6(3) . . . . ?
C7 C2 C8 C9 173.4(19) . . . . ?
C7 C2 C8 C13 0.7(19) . . . . ?
C8 C2 C3 C4 173.0(18) . . . . ?
C8 C2 C7 N1 0.6(19) . . . . ?
C8 C2 C7 C6 -174.9(15) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C8 C9 C10 C14 166.5(18) . . . . ?
C9 C8 C13 N1 -175.2(16) . . . . ?
C9 C8 C13 C12 9(3) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C9 C10 C11 C26 -176.2(16) . . . . ?
C9 C10 C14 O3 78(2) . . . . ?
C9 C10 C14 O4 -101(2) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C10 C11 C26 C21 -134.3(16) . . . . ?
C10 C11 C26 C25 47(2) . . . . ?
C11 C10 C14 O3 -114(2) . . . . ?
C11 C10 C14 O4 67(2) . . . . ?
C11 C12 C13 N1 176.7(18) . . . . ?
C11 C12 C13 C8 -8(3) . . . . ?
C12 C11 C26 C21 47(2) . . . . ?
C12 C11 C26 C25 -131.3(16) . . . . ?
C13 N1 C7 C2 -2(2) . . . . ?
C13 N1 C7 C6 173.0(18) . . . . ?
C13 N1 C32 C27 120(2) . . . . ?
C13 N1 C32 C31 -63(3) . . . . ?
C13 C8 C9 C10 -4(3) . . . . ?
C14 C10 C11 C12 -165.7(19) . . . . ?
C14 C10 C11 C26 16(3) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C16 C15 C20 C5 180(2) . . . . ?
C16 C15 C20 C19 0(3) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C19 C20 C5 179.2(18) . . . . ?
C18 C19 C20 C15 -1(3) . . . . ?
C20 C5 C6 C7 -179.6(16) . . . . ?
C20 C15 C16 C17 2(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C11 -178.5(16) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C11 178.6(15) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C11 C12 C13 -179.0(15) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 C28 C29 C30 0(4) . . . . ?
C28 C27 C32 N1 -177(2) . . . . ?
C28 C27 C32 C31 6(3) . . . . ?
C28 C29 C30 C31 3(4) . . . . ?
C29 C30 C31 C32 -1(4) . . . . ?
C30 C31 C32 N1 179(2) . . . . ?
C30 C31 C32 C27 -3(3) . . . . ?
C32 N1 C7 C2 -176.9(17) . . . . ?
C32 N1 C7 C6 -2(3) . . . . ?
C32 N1 C13 C8 177.1(18) . . . . ?
C32 N1 C13 C12 -7(3) . . . . ?
C32 C27 C28 C29 -4(4) . . . . ?
C33 C36 C37 C38 -174.1(19) . . . . ?
C33 C36 C37 C52 4(3) . . . . ?
C34 C35 C36 C33 174.0(17) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C34 C40 C41 C42 176.4(19) . . . . ?
C34 C40 C45 N2 3(2) . . . . ?
C34 C40 C45 C44 -172.8(18) . . . . ?
C35 C34 C39 N2 -177.6(16) . . . . ?
C35 C34 C39 C38 -3(3) . . . . ?
C35 C34 C40 C41 -5(4) . . . . ?
C35 C34 C40 C45 175(2) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C35 C36 C37 C52 178.2(16) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C36 C37 C52 C47 47(3) . . . . ?
C36 C37 C52 C51 -134.1(19) . . . . ?
C37 C38 C39 N2 175.9(18) . . . . ?
C37 C38 C39 C34 3(3) . . . . ?
C38 C37 C52 C47 -135(2) . . . . ?
C38 C37 C52 C51 44(2) . . . . ?
C39 N2 C45 C40 -3(2) . . . . ?
C39 N2 C45 C44 172(2) . . . . ?
C39 N2 C64 C59 68(3) . . . . ?
C39 N2 C64 C63 -117(2) . . . . ?
C39 C34 C35 C36 3(3) . . . . ?
C39 C34 C40 C41 178(2) . . . . ?
C39 C34 C40 C45 -2(2) . . . . ?
C40 C34 C35 C36 -174(2) . . . . ?
C40 C34 C39 N2 0(2) . . . . ?
C40 C34 C39 C38 174.2(19) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C40 C41 C42 C46 -170.0(18) . . . . ?
C41 C40 C45 N2 -177.0(17) . . . . ?
C41 C40 C45 C44 7(3) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C41 C42 C43 C58 -174(2) . . . . ?
C41 C42 C46 O7 107(2) . . . . ?
C41 C42 C46 O8 -71(2) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C42 C43 C58 C53 128(2) . . . . ?
C42 C43 C58 C57 -56(3) . . . . ?
C43 C42 C46 O7 -63(2) . . . . ?
C43 C42 C46 O8 119.3(18) . . . . ?
C43 C44 C45 N2 179.3(19) . . . . ?
C43 C44 C45 C40 -6(3) . . . . ?
C44 C43 C58 C53 -49(3) . . . . ?
C44 C43 C58 C57 128(2) . . . . ?
C45 N2 C39 C34 2(2) . . . . ?
C45 N2 C39 C38 -172.3(19) . . . . ?
C45 N2 C64 C59 -115(2) . . . . ?
C45 N2 C64 C63 60(3) . . . . ?
C45 C40 C41 C42 -4(3) . . . . ?
C46 C42 C43 C44 171.4(19) . . . . ?
C46 C42 C43 C58 -5(3) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C48 C47 C52 C37 -177.6(17) . . . . ?
C48 C47 C52 C51 3(3) . . . . ?
C48 C49 C50 C51 2(4) . . . . ?
C49 C50 C51 C52 -1(3) . . . . ?
C50 C51 C52 C37 178.7(18) . . . . ?
C50 C51 C52 C47 -2(3) . . . . ?
C52 C37 C38 C39 -178.9(17) . . . . ?
C52 C47 C48 C49 -2(3) . . . . ?
C53 C54 C55 C56 0(4) . . . . ?
C54 C53 C58 C43 177(2) . . . . ?
C54 C53 C58 C57 1(4) . . . . ?
C54 C55 C56 C57 -2(4) . . . . ?
C55 C56 C57 C58 2(4) . . . . ?
C56 C57 C58 C43 -178.3(18) . . . . ?
C56 C57 C58 C53 -2(3) . . . . ?
C58 C43 C44 C45 178.0(19) . . . . ?
C58 C53 C54 C55 0(4) . . . . ?
C59 C60 C61 C62 0(5) . . . . ?
C60 C59 C64 N2 178.4(19) . . . . ?
C60 C59 C64 C63 3(3) . . . . ?
C60 C61 C62 C63 -1(5) . . . . ?
C61 C62 C63 C64 3(4) . . . . ?
C62 C63 C64 N2 -179(2) . . . . ?
C62 C63 C64 C59 -4(4) . . . . ?
C64 N2 C39 C34 179.4(19) . . . . ?
C64 N2 C39 C38 5(3) . . . . ?
C64 N2 C45 C40 179.6(19) . . . . ?
C64 N2 C45 C44 -5(3) . . . . ?
C64 C59 C60 C61 -1(4) . . . . ?
C65 C66 C67 C68 3(3) . . . . ?
C66 S1 O13 Co2 58.3(10) . . . . ?
C66 S1 C100 C95 -88.0(19) . . . . ?
C66 S1 C100 C99 102.1(17) . . . . ?
C66 C65 C70 S2 175.2(15) . . . . ?
C66 C65 C70 C69 3(3) . . . . ?
C66 C67 C68 C69 -4(3) . . . . ?
C66 C67 C68 C71 175.3(17) . . . . ?
C67 C68 C69 C70 5(4) . . . . ?
C67 C68 C71 C72A -11(3) . . . . ?
C67 C68 C71 C73A -128(3) . . . . ?
C67 C68 C71 C74A 125(3) . . . . ?
C67 C68 C71 C72B -66(3) . . . . ?
C67 C68 C71 C73B 173(3) . . . . ?
C67 C68 C71 C74B 52(3) . . . . ?
C68 C69 C70 S2 -177.2(18) . . . . ?
C68 C69 C70 C65 -4(3) . . . . ?
C69 C68 C71 C72A 168(3) . . . . ?
C69 C68 C71 C73A 51(3) . . . . ?
C69 C68 C71 C74A -56(3) . . . . ?
C69 C68 C71 C72B 113(3) . . . . ?
C69 C68 C71 C73B -8(3) . . . . ?
C69 C68 C71 C74B -129(3) . . . . ?
C70 S2 O15 Co3 -56.7(10) . . . . ?
C70 S2 C76 C75 88.8(17) . . . . ?
C70 S2 C76 C77 -94.8(16) . . . . ?
C70 C65 C66 S1 178.4(14) . . . . ?
C70 C65 C66 C67 -2(3) . . . . ?
C71 C68 C69 C70 -174.7(17) . . . . ?
C75 C76 C77 C78 -5(3) . . . . ?
C76 S2 O15 Co3 58.0(11) . . . . ?
C76 S2 C70 C65 -79.0(17) . . . . ?
C76 S2 C70 C69 93.8(15) . . . . ?
C76 C75 C80 S3 178.0(13) . . . . ?
C76 C75 C80 C79 3(3) . . . . ?
C76 C77 C78 C79 6(3) . . . . ?
C76 C77 C78 C81 -174(2) . . . . ?
C77 C78 C79 C80 -3(3) . . . . ?
C77 C78 C81 C82A 58(4) . . . . ?
C77 C78 C81 C83A -58(3) . . . . ?
C77 C78 C81 C84A -171(3) . . . . ?
C77 C78 C81 C82B -117(3) . . . . ?
C77 C78 C81 C83B 6(4) . . . . ?
C77 C78 C81 C84B 126(3) . . . . ?
C78 C79 C80 S3 -176.8(17) . . . . ?
C78 C79 C80 C75 -2(3) . . . . ?
C79 C78 C81 C82A -122(3) . . . . ?
C79 C78 C81 C83A 122(3) . . . . ?
C79 C78 C81 C84A 8(4) . . . . ?
C79 C78 C81 C82B 62(3) . . . . ?
C79 C78 C81 C83B -175(3) . . . . ?
C79 C78 C81 C84B -55(3) . . . . ?
C80 S3 O17 Co4 -58.8(10) . . . . ?
C80 S3 C86 C85 80.6(16) . . . . ?
C80 S3 C86 C87 -94.5(16) . . . . ?
C80 C75 C76 S2 175.8(13) . . . . ?
C80 C75 C76 C77 0(3) . . . . ?
C81 C78 C79 C80 177(2) . . . . ?
C85 C86 C87 C88 3(3) . . . . ?
C86 S3 O17 Co4 60.0(10) . . . . ?
C86 S3 C80 C75 -82.3(17) . . . . ?
C86 S3 C80 C79 93.0(15) . . . . ?
C86 C85 C90 S4 -179.5(14) . . . . ?
C86 C85 C90 C89 6(3) . . . . ?
C86 C87 C88 C89 -2(4) . . . . ?
C86 C87 C88 C91 178(2) . . . . ?
C87 C88 C89 C90 3(4) . . . . ?
C87 C88 C91 C92A 54(3) . . . . ?
C87 C88 C91 C93A -53(3) . . . . ?
C87 C88 C91 C94A 172(3) . . . . ?
C87 C88 C91 C92B -122(3) . . . . ?
C87 C88 C91 C93B 130(3) . . . . ?
C87 C88 C91 C94B -3(4) . . . . ?
C88 C89 C90 S4 179.9(19) . . . . ?
C88 C89 C90 C85 -5(3) . . . . ?
C89 C88 C91 C92A -127(3) . . . . ?
C89 C88 C91 C93A 126(3) . . . . ?
C89 C88 C91 C94A -9(3) . . . . ?
C89 C88 C91 C92B 58(3) . . . . ?
C89 C88 C91 C93B -51(3) . . . . ?
C89 C88 C91 C94B 176(3) . . . . ?
C90 S4 O19 Co1 -55.6(11) . . . . ?
C90 S4 C96 C95 82.5(19) . . . . ?
C90 S4 C96 C97 -95.5(16) . . . . ?
C90 C85 C86 S3 179.7(14) . . . . ?
C90 C85 C86 C87 -6(3) . . . . ?
C91 C88 C89 C90 -177(2) . . . . ?
C95 C96 C97 C98 -1(3) . . . . ?
C96 S4 O19 Co1 57.1(11) . . . . ?
C96 S4 C90 C85 -82.5(19) . . . . ?
C96 S4 C90 C89 92.1(16) . . . . ?
C96 C95 C100 S1 -175.2(15) . . . . ?
C96 C95 C100 C99 -6(3) . . . . ?
C96 C97 C98 C99 1(3) . . . . ?
C96 C97 C98 C101 -177.1(18) . . . . ?
C97 C98 C99 C100 -3(3) . . . . ?
C97 C98 C101 C102 -3(3) . . . . ?
C97 C98 C101 C103 121(2) . . . . ?
C97 C98 C101 C104 -121(2) . . . . ?
C98 C99 C100 S1 175.9(18) . . . . ?
C98 C99 C100 C95 5(3) . . . . ?
C99 C98 C101 C102 180(2) . . . . ?
C99 C98 C101 C103 -57(3) . . . . ?
C99 C98 C101 C104 62(3) . . . . ?
C100 S1 O13 Co2 -58.4(11) . . . . ?
C100 S1 C66 C65 81(2) . . . . ?
C100 S1 C66 C67 -98.5(15) . . . . ?
C100 C95 C96 S4 -173.9(15) . . . . ?
C100 C95 C96 C97 4(3) . . . . ?
C101 C98 C99 C100 174.9(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1052 electrons were 
found in a volume of 3853Å³ in 1 void per unit cell. 
This is consistent with the presence of 
14[C3H7NO] per Asymmetric Unit 
which account for 1120 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.103 0.760 -0.899 3853.1 1052.4 '28 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT088_eric496             
;
PROBLEM: Poor Data / Parameter Ratio ....................
5.76 Note
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals. The use of rigid group refinement 
did not make a significant reduction in parameters.
;
_vrf_PLAT341_eric496             
;
PROBLEM: Low Bond Precision on C-C Bonds ...............
0.0302 Ang.
RESPONSE: Low resolution data yields low precision bond metrics.
;
_vrf_THETM01_eric496             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;
####################################################################### 
# 
# 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_eric497
_database_code_depnum_ccdc_archive 'CCDC 2181533'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C142 H157 N6 Ni6 O38 S8, 16[C3H7NO]'
_chemical_formula_sum            'C190 H269 N22 Ni6 O54 S8'
_chemical_formula_weight         4334.00
_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      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                   46.824(10)
_cell_length_b                   23.576(5)
_cell_length_c                   40.269(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.204(12)
_cell_angle_gamma                90
_cell_volume                     43450(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      58.89
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1819 before and 0.1052 after correction.
The Ratio of minimum to maximum transmission is 0.6742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             18328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -3.00 -3.00 0.0510
0.00 1.00 3.00 0.1150
-1.00 -2.00 1.00 0.0610
-1.00 -2.00 2.00 0.0760
1.00 2.00 -2.00 0.1260
0.00 0.00 -1.00 0.1230
-1.00 -3.00 -2.00 0.0560
0.00 -1.00 -3.00 0.1000
-1.00 0.00 0.00 0.0160
1.00 0.00 0.00 0.0230

_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            95491
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        59.120
_diffrn_reflns_theta_max         59.120
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16834
_reflns_number_total             30269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         30269
_refine_ls_number_restraints     3177
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1039
_refine_ls_restrained_S_all      1.062
_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)+(0.1925P)²+75.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3000
_refine_ls_wR_factor_ref         0.3344
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C102-C104 = C102-C105 = C102-C103 = C67-C70
 1.534 with sigma of 0.02
 C104-C105 = C104-C103 = C105-C103
 -2.5 with sigma of 0.02
 C77-C78 \\sim C77-C79 \\sim C77-C80
 with sigma of 0.02
 C78-C79 \\sim C79-C80 \\sim C80-C78
 with sigma of 0.02
 C140-O18 \\sim C140-O38 \\sim C140-O28 \\sim C140-O19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O30 \\sim C140 \\sim N6 \\sim C141 \\sim C142: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, C140, N6, C141, C142
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 O30(C140,N6,C141,C142)
5.b Secondary CH2 refined with riding coordinates:
 C120(H12A,H12B)
5.c Me refined with riding coordinates:
 C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,
 H10K,H10L)
5.d Aromatic/amide H refined with riding coordinates:
 C140(H140), C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32),
 C34(H34), C42(H42), C44(H44), C52(H52), C54(H54), C62(H62), C64(H64), C72(H72),
  C74(H74), C83(H83), C85(H85), C86(H86), C89(H89), C90(H90), C92(H92),
 C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C108(H108), C110(H110),
 C111(H111), C114(H114), C115(H115), C117(H117), C121(H121), C122(H122),
 C124(H124), C125(H125), C131(H131), C134(H134), C137(H137)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C128(H12C,H12D,
 H12E), C129(H12F,H12G,H12H), C130(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C133(H13G,H13H,H13I), C135(H13J,H13K,H13L), C136(H13M,H13N,H13O), C138(H13P,
 H13Q,H13R), C139(H13S,H13T,H13U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.69552(3) 0.79712(5) 0.32834(3) 0.0520(4) Uani 1 1 d . . . . .
Ni2 Ni 0.66937(3) 0.89457(5) 0.28722(4) 0.0561(4) Uani 1 1 d . U . . .
Ni3 Ni 0.73986(3) 0.88365(5) 0.35398(3) 0.0545(4) Uani 1 1 d . U . . .
Ni4 Ni 0.61556(3) 0.48104(5) 0.43611(4) 0.0590(4) Uani 1 1 d . U . . .
Ni5 Ni 0.62594(3) 0.43616(5) 0.50629(4) 0.0591(4) Uani 1 1 d . U . . .
Ni6 Ni 0.55649(3) 0.44116(6) 0.43896(4) 0.0699(5) Uani 1 1 d . . . . .
S1 S 0.74408(5) 1.03755(8) 0.27854(6) 0.0614(6) Uani 1 1 d . U . . .
S2 S 0.66372(5) 0.88485(8) 0.20844(6) 0.0600(6) Uani 1 1 d . U . . .
S3 S 0.71692(5) 0.70254(7) 0.28725(5) 0.0516(5) Uani 1 1 d . U . . .
S4 S 0.80338(5) 0.85803(8) 0.34648(6) 0.0586(6) Uani 1 1 d . U . . .
S5 S 0.55973(6) 0.27580(10) 0.51859(9) 0.0876(8) Uani 1 1 d . U . . .
S6 S 0.67323(5) 0.34298(8) 0.52365(6) 0.0565(5) Uani 1 1 d . U . . .
S7 S 0.64546(6) 0.41311(10) 0.38786(6) 0.0729(7) Uani 1 1 d . U . . .
S8 S 0.52983(7) 0.35143(11) 0.38534(9) 0.0959(9) Uani 1 1 d . U . . .
O1 O 0.75330(14) 1.09234(19) 0.26828(14) 0.0661(16) Uani 1 1 d . U . . .
O2 O 0.72622(14) 1.0355(2) 0.30407(15) 0.0661(16) Uani 1 1 d . U . . .
O3 O 0.70419(13) 0.9325(2) 0.27129(14) 0.0577(14) Uani 1 1 d . U . . .
O4 O 0.64847(14) 0.8976(2) 0.23570(15) 0.0671(15) Uani 1 1 d . U . . .
O5 O 0.64645(14) 0.8853(2) 0.17438(15) 0.0683(16) Uani 1 1 d . U . . .
O6 O 0.68598(12) 0.81863(19) 0.27744(13) 0.0530(13) Uani 1 1 d . U . . .
O7 O 0.70071(12) 0.71594(19) 0.31307(13) 0.0542(13) Uani 1 1 d . U . . .
O8 O 0.71905(13) 0.64325(18) 0.27938(14) 0.0588(15) Uani 1 1 d . U . . .
O9 O 0.73982(12) 0.80792(18) 0.33060(13) 0.0496(13) Uani 1 1 d . U . . .
O10 O 0.78487(13) 0.8705(2) 0.37084(14) 0.0626(15) Uani 1 1 d . U . . .
O11 O 0.83288(14) 0.8467(2) 0.36046(16) 0.0680(16) Uani 1 1 d . U . . .
O12 O 0.74993(12) 0.92033(19) 0.31125(13) 0.0551(13) Uani 1 1 d . U . . .
O13 O 0.69584(13) 0.88405(19) 0.33345(14) 0.0621(16) Uani 1 1 d . . . . .
O14 O 0.65406(15) 0.9715(2) 0.29715(17) 0.0728(17) Uani 1 1 d . U . . .
O15 O 0.74426(14) 0.9623(2) 0.37577(15) 0.0623(15) Uani 1 1 d . U . . .
O16 O 0.55528(15) 0.3329(3) 0.5288(2) 0.092(2) Uani 1 1 d . U . . .
O17 O 0.54900(16) 0.2293(3) 0.5358(2) 0.098(2) Uani 1 1 d . U . . .
O18 O 0.60682(13) 0.3571(2) 0.50440(16) 0.0700(16) Uani 1 1 d D U . . .
O19 O 0.66338(12) 0.39840(19) 0.53332(14) 0.0566(14) Uani 1 1 d D U . . .
O20 O 0.70045(13) 0.3229(2) 0.54295(14) 0.0605(15) Uani 1 1 d . U . . .
O21 O 0.64078(12) 0.4175(2) 0.46352(15) 0.0608(14) Uani 1 1 d . U . . .
O22 O 0.63948(14) 0.4698(2) 0.39876(15) 0.0692(16) Uani 1 1 d . U . . .
O23 O 0.66195(16) 0.4093(3) 0.36169(16) 0.090(2) Uani 1 1 d . U . . .
O24 O 0.58665(14) 0.4227(2) 0.41140(16) 0.0705(16) Uani 1 1 d . U . . .
O25 O 0.52596(15) 0.4069(2) 0.40063(19) 0.0871(19) Uani 1 1 d . U . . .
O26 O 0.50757(19) 0.3352(3) 0.3556(2) 0.121(3) Uani 1 1 d . U . . .
O27 O 0.56326(14) 0.3569(2) 0.45830(17) 0.0742(17) Uani 1 1 d . U . . .
O28 O 0.59185(13) 0.4707(2) 0.47274(14) 0.0630(16) Uani 1 1 d D . . . .
O29 O 0.52676(16) 0.4465(3) 0.4682(2) 0.088(2) Uani 1 1 d . U . . .
O30 O 0.60958(18) 0.4413(3) 0.54754(18) 0.130(2) Uani 1 1 d G U . . .
C140 C 0.60491(14) 0.4809(3) 0.56502(19) 0.144(2) Uani 1 1 d DG U . . .
H140 H 0.585465 0.494909 0.561138 0.173 Uiso 1 1 calc R U . . .
N6 N 0.62504(18) 0.5070(3) 0.58964(18) 0.153(2) Uani 1 1 d G U . . .
C141 C 0.65531(17) 0.4882(5) 0.5972(3) 0.152(3) Uani 1 1 d G U . . .
H14A H 0.666604 0.511587 0.615495 0.228 Uiso 1 1 calc R U . . .
H14B H 0.656228 0.448412 0.604446 0.228 Uiso 1 1 calc R U . . .
H14C H 0.663502 0.491903 0.576864 0.228 Uiso 1 1 calc R U . . .
C142 C 0.6173(3) 0.5541(4) 0.6092(3) 0.168(3) Uani 1 1 d G U . . .
H14D H 0.634659 0.566924 0.625524 0.252 Uiso 1 1 calc R U . . .
H14E H 0.609610 0.585318 0.593814 0.252 Uiso 1 1 calc R U . . .
H14F H 0.602346 0.541811 0.621394 0.252 Uiso 1 1 calc R U . . .
O31 O 0.65320(12) 0.7825(2) 0.32715(14) 0.0553(14) Uani 1 1 d . U . . .
O32 O 0.63392(13) 0.8587(2) 0.29702(15) 0.0663(15) Uani 1 1 d . U . . .
O33 O 0.59147(13) 0.5428(2) 0.41008(15) 0.0632(14) Uani 1 1 d . U . . .
O34 O 0.54700(13) 0.5177(2) 0.41667(17) 0.0721(16) Uani 1 1 d . U . . .
O35 O 0.70376(13) 0.7791(2) 0.37852(14) 0.0600(14) Uani 1 1 d . U . . .
O36 O 0.73419(14) 0.8513(2) 0.39750(14) 0.0640(14) Uani 1 1 d . U . . .
O37 O 0.64317(12) 0.5402(2) 0.46000(15) 0.0562(14) Uani 1 1 d . U . . .
O38 O 0.64813(13) 0.5103(2) 0.51268(14) 0.0629(15) Uani 1 1 d D U . . .
N1 N 0.51961(16) 0.7299(3) 0.3165(2) 0.0740(18) Uani 1 1 d . U . . .
N2 N 0.71196(18) 0.7476(3) 0.53503(17) 0.0698(18) Uani 1 1 d . U . . .
N3 N 0.6596(3) 1.0542(4) 0.3270(3) 0.107(3) Uani 1 1 d . U . . .
N4 N 0.76392(17) 1.0142(3) 0.42194(19) 0.0648(18) Uani 1 1 d . U . . .
N5 N 0.5151(2) 0.4390(4) 0.5199(3) 0.115(3) Uani 1 1 d . U . . .
C1 C 0.7260(2) 1.0031(3) 0.2405(2) 0.0635(19) Uani 1 1 d . U . . .
C2 C 0.7304(2) 1.0218(3) 0.2104(2) 0.074(2) Uani 1 1 d . U . . .
H2 H 0.743168 1.053279 0.210692 0.089 Uiso 1 1 calc R U . . .
C3 C 0.7182(3) 0.9994(4) 0.1798(3) 0.083(2) Uani 1 1 d . U . . .
C4 C 0.6983(2) 0.9577(4) 0.1804(2) 0.077(2) Uani 1 1 d . U . . .
H4 H 0.688498 0.941471 0.159521 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6916(2) 0.9377(3) 0.2109(2) 0.0609(19) Uani 1 1 d . U . . .
C6 C 0.7062(2) 0.9570(3) 0.2414(2) 0.0560(18) Uani 1 1 d . U . . .
C7 C 0.7293(3) 1.0208(5) 0.1466(3) 0.103(3) Uani 1 1 d . U . . .
C8 C 0.7629(3) 1.0122(6) 0.1517(3) 0.126(4) Uani 1 1 d . U . . .
H8A H 0.769601 1.028100 0.132160 0.189 Uiso 1 1 calc R U . . .
H8B H 0.767412 0.971632 0.153534 0.189 Uiso 1 1 calc R U . . .
H8C H 0.772752 1.031589 0.172461 0.189 Uiso 1 1 calc R U . . .
C9 C 0.7207(3) 1.0851(4) 0.1436(3) 0.122(4) Uani 1 1 d . U . . .
H9A H 0.731950 1.105652 0.163276 0.183 Uiso 1 1 calc R U . . .
H9B H 0.699811 1.089068 0.143089 0.183 Uiso 1 1 calc R U . . .
H9C H 0.725106 1.100717 0.122729 0.183 Uiso 1 1 calc R U . . .
C10 C 0.7120(3) 0.9902(5) 0.1157(3) 0.119(4) Uani 1 1 d . U . . .
H10A H 0.718162 1.003585 0.095270 0.178 Uiso 1 1 calc R U . . .
H10B H 0.691087 0.997996 0.113551 0.178 Uiso 1 1 calc R U . . .
H10C H 0.715412 0.949283 0.118234 0.178 Uiso 1 1 calc R U . . .
C11 C 0.68133(19) 0.8193(3) 0.2163(2) 0.0518(17) Uani 1 1 d . U . . .
C12 C 0.68577(19) 0.7912(3) 0.1867(2) 0.0567(19) Uani 1 1 d . U . . .
H12 H 0.680057 0.809668 0.165334 0.068 Uiso 1 1 calc R U . . .
C13 C 0.69829(19) 0.7371(3) 0.1878(2) 0.0562(18) Uani 1 1 d . U . . .
C14 C 0.70603(18) 0.7122(3) 0.2199(2) 0.0533(18) Uani 1 1 d . U . . .
H14 H 0.714445 0.675413 0.221691 0.064 Uiso 1 1 calc R U . . .
C15 C 0.70198(17) 0.7389(3) 0.24910(19) 0.0469(16) Uani 1 1 d . U . . .
C16 C 0.68892(18) 0.7939(3) 0.2486(2) 0.0512(17) Uani 1 1 d . U . . .
C17 C 0.7037(2) 0.7079(3) 0.1562(2) 0.066(2) Uani 1 1 d . U . . .
C18 C 0.6945(2) 0.7445(4) 0.1240(2) 0.078(3) Uani 1 1 d . U . . .
H18A H 0.673417 0.751177 0.119546 0.117 Uiso 1 1 calc R U . . .
H18B H 0.699571 0.724746 0.104613 0.117 Uiso 1 1 calc R U . . .
H18C H 0.704844 0.780942 0.127378 0.117 Uiso 1 1 calc R U . . .
C19 C 0.6862(2) 0.6507(4) 0.1518(3) 0.080(3) Uani 1 1 d . U . . .
H19A H 0.694266 0.625240 0.170642 0.120 Uiso 1 1 calc R U . . .
H19B H 0.687792 0.632903 0.130256 0.120 Uiso 1 1 calc R U . . .
H19C H 0.665589 0.658303 0.151658 0.120 Uiso 1 1 calc R U . . .
C20 C 0.7371(2) 0.6947(4) 0.1606(2) 0.072(3) Uani 1 1 d . U . . .
H20A H 0.748453 0.729332 0.167266 0.108 Uiso 1 1 calc R U . . .
H20B H 0.740998 0.680739 0.139011 0.108 Uiso 1 1 calc R U . . .
H20C H 0.742848 0.665694 0.178161 0.108 Uiso 1 1 calc R U . . .
C21 C 0.75288(19) 0.7303(3) 0.2975(2) 0.0557(18) Uani 1 1 d . U . . .
C22 C 0.77394(19) 0.7046(3) 0.2836(2) 0.0603(19) Uani 1 1 d . U . . .
H22 H 0.768037 0.672929 0.269286 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8018(2) 0.7199(4) 0.2884(2) 0.0656(19) Uani 1 1 d . U . . .
C24 C 0.8098(2) 0.7699(3) 0.3076(2) 0.063(2) Uani 1 1 d . U . . .
H24 H 0.829298 0.783442 0.311147 0.076 Uiso 1 1 calc R U . . .
C25 C 0.78855(19) 0.8004(3) 0.3218(2) 0.0547(17) Uani 1 1 d . U . . .
C26 C 0.75933(18) 0.7818(3) 0.3178(2) 0.0499(17) Uani 1 1 d . U . . .
C27 C 0.8253(3) 0.6904(5) 0.2731(3) 0.097(3) Uani 1 1 d . U . . .
C28 C 0.8129(3) 0.6890(7) 0.2338(3) 0.139(5) Uani 1 1 d . U . . .
H28A H 0.792741 0.675058 0.229250 0.208 Uiso 1 1 calc R U . . .
H28B H 0.824922 0.663709 0.223105 0.208 Uiso 1 1 calc R U . . .
H28C H 0.813323 0.727327 0.224526 0.208 Uiso 1 1 calc R U . . .
C29 C 0.8254(3) 0.6263(5) 0.2858(4) 0.128(4) Uani 1 1 d . U . . .
H29A H 0.828149 0.625583 0.310575 0.191 Uiso 1 1 calc R U . . .
H29B H 0.841324 0.605517 0.278927 0.191 Uiso 1 1 calc R U . . .
H29C H 0.806686 0.608332 0.275595 0.191 Uiso 1 1 calc R U . . .
C30 C 0.8529(3) 0.7116(6) 0.2805(3) 0.110(4) Uani 1 1 d . U . . .
H30A H 0.852801 0.750566 0.271888 0.166 Uiso 1 1 calc R U . . .
H30B H 0.865640 0.688091 0.269704 0.166 Uiso 1 1 calc R U . . .
H30C H 0.860211 0.711593 0.305138 0.166 Uiso 1 1 calc R U . . .
C31 C 0.8018(2) 0.9192(3) 0.3199(2) 0.0603(18) Uani 1 1 d . U . . .
C32 C 0.8276(2) 0.9389(4) 0.3144(2) 0.073(2) Uani 1 1 d . U . . .
H32 H 0.845154 0.918917 0.323343 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8284(2) 0.9887(4) 0.2957(3) 0.083(2) Uani 1 1 d . U . . .
C34 C 0.8021(2) 1.0177(4) 0.2853(3) 0.077(2) Uani 1 1 d . U . . .
H34 H 0.802169 1.052795 0.273790 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7754(2) 0.9971(3) 0.2912(2) 0.0635(19) Uani 1 1 d . U . . .
C36 C 0.7746(2) 0.9439(3) 0.3074(2) 0.0608(18) Uani 1 1 d . U . . .
C37 C 0.8571(3) 1.0131(5) 0.2892(4) 0.114(3) Uani 1 1 d . U . . .
C38 C 0.8812(3) 0.9703(7) 0.2969(5) 0.159(5) Uani 1 1 d . U . . .
H38A H 0.890940 0.972886 0.320911 0.239 Uiso 1 1 calc R U . . .
H38B H 0.895447 0.977831 0.282716 0.239 Uiso 1 1 calc R U . . .
H38C H 0.873092 0.932177 0.292032 0.239 Uiso 1 1 calc R U . . .
C39 C 0.8629(3) 1.0724(6) 0.3031(4) 0.141(5) Uani 1 1 d . U . . .
H39A H 0.844833 1.094539 0.297799 0.212 Uiso 1 1 calc R U . . .
H39B H 0.877770 1.090470 0.292765 0.212 Uiso 1 1 calc R U . . .
H39C H 0.869968 1.070679 0.327813 0.212 Uiso 1 1 calc R U . . .
C40 C 0.8499(4) 1.0168(7) 0.2465(4) 0.155(5) Uani 1 1 d . U . . .
H40A H 0.850474 0.978617 0.237004 0.232 Uiso 1 1 calc R U . . .
H40B H 0.864478 1.040774 0.239136 0.232 Uiso 1 1 calc R U . . .
H40C H 0.830382 1.033124 0.238354 0.232 Uiso 1 1 calc R U . . .
C41 C 0.5974(2) 0.2623(3) 0.5231(3) 0.076(2) Uani 1 1 d . U . . .
C42 C 0.6081(2) 0.2088(4) 0.5338(3) 0.078(2) Uani 1 1 d . U . . .
H42 H 0.594799 0.180637 0.537963 0.094 Uiso 1 1 calc R U . . .
C43 C 0.6365(2) 0.1956(3) 0.5384(3) 0.074(2) Uani 1 1 d . U . . .
C44 C 0.6562(2) 0.2382(3) 0.5360(2) 0.062(2) Uani 1 1 d . U . . .
H44 H 0.676571 0.230334 0.540711 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6460(2) 0.2933(3) 0.5265(2) 0.0604(18) Uani 1 1 d . U . . .
C46 C 0.6167(2) 0.3068(3) 0.5181(3) 0.0673(19) Uani 1 1 d . U . . .
C47 C 0.6477(3) 0.1337(4) 0.5492(3) 0.089(3) Uani 1 1 d . U . . .
C48 C 0.6280(3) 0.0921(4) 0.5257(4) 0.115(4) Uani 1 1 d . U . . .
H48A H 0.607840 0.096347 0.528446 0.173 Uiso 1 1 calc R U . . .
H48B H 0.634647 0.053177 0.531523 0.173 Uiso 1 1 calc R U . . .
H48C H 0.628981 0.099947 0.502057 0.173 Uiso 1 1 calc R U . . .
C49 C 0.6439(3) 0.1200(5) 0.5850(4) 0.122(4) Uani 1 1 d . U . . .
H49A H 0.655020 0.147303 0.601087 0.183 Uiso 1 1 calc R U . . .
H49B H 0.651187 0.081585 0.591203 0.183 Uiso 1 1 calc R U . . .
H49C H 0.623201 0.122201 0.585809 0.183 Uiso 1 1 calc R U . . .
C50 C 0.6800(3) 0.1254(4) 0.5466(4) 0.114(4) Uani 1 1 d . U . . .
H50A H 0.682485 0.137304 0.524035 0.171 Uiso 1 1 calc R U . . .
H50B H 0.685307 0.085236 0.550022 0.171 Uiso 1 1 calc R U . . .
H50C H 0.692724 0.148232 0.564008 0.171 Uiso 1 1 calc R U . . .
C51 C 0.67608(19) 0.3440(3) 0.4811(2) 0.0574(18) Uani 1 1 d . U . . .
C52 C 0.69496(19) 0.3024(3) 0.4727(2) 0.0559(18) Uani 1 1 d . U . . .
H52 H 0.705807 0.279279 0.490243 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6983(2) 0.2942(3) 0.4388(2) 0.0637(19) Uani 1 1 d . U . . .
C54 C 0.6833(2) 0.3317(3) 0.4152(2) 0.063(2) Uani 1 1 d . U . . .
H54 H 0.686300 0.329675 0.392634 0.075 Uiso 1 1 calc R U . . .
C55 C 0.6641(2) 0.3724(3) 0.4225(2) 0.0636(19) Uani 1 1 d . U . . .
C56 C 0.6588(2) 0.3809(3) 0.4567(2) 0.0624(19) Uani 1 1 d . U . . .
C57 C 0.7186(2) 0.2492(4) 0.4301(2) 0.071(2) Uani 1 1 d . U . . .
C58 C 0.7246(3) 0.2023(4) 0.4575(3) 0.086(3) Uani 1 1 d . U . . .
H58A H 0.734466 0.218864 0.479244 0.130 Uiso 1 1 calc R U . . .
H58B H 0.737117 0.173039 0.450732 0.130 Uiso 1 1 calc R U . . .
H58C H 0.706086 0.185221 0.459977 0.130 Uiso 1 1 calc R U . . .
C59 C 0.7473(2) 0.2768(4) 0.4292(3) 0.085(3) Uani 1 1 d . U . . .
H59A H 0.744268 0.306964 0.412122 0.127 Uiso 1 1 calc R U . . .
H59B H 0.760742 0.248386 0.423425 0.127 Uiso 1 1 calc R U . . .
H59C H 0.755651 0.292945 0.451589 0.127 Uiso 1 1 calc R U . . .
C60 C 0.7055(3) 0.2251(5) 0.3960(3) 0.104(4) Uani 1 1 d . U . . .
H60A H 0.687603 0.204335 0.397270 0.156 Uiso 1 1 calc R U . . .
H60B H 0.719463 0.199193 0.389001 0.156 Uiso 1 1 calc R U . . .
H60C H 0.700772 0.255936 0.379467 0.156 Uiso 1 1 calc R U . . .
C61 C 0.6127(2) 0.3758(4) 0.3740(3) 0.082(2) Uani 1 1 d . U . . .
C62 C 0.6148(3) 0.3349(5) 0.3492(3) 0.105(3) Uani 1 1 d . U . . .
H62 H 0.632185 0.331357 0.340775 0.126 Uiso 1 1 calc R U . . .
C63 C 0.5903(4) 0.2986(6) 0.3370(4) 0.122(3) Uani 1 1 d . U . . .
C64 C 0.5657(3) 0.3088(5) 0.3492(3) 0.109(3) Uani 1 1 d . U . . .
H64 H 0.549005 0.286218 0.340302 0.131 Uiso 1 1 calc R U . . .
C65 C 0.5627(3) 0.3492(4) 0.3735(3) 0.088(2) Uani 1 1 d . U . . .
C66 C 0.5873(2) 0.3847(4) 0.3868(3) 0.080(2) Uani 1 1 d . U . . .
C67 C 0.5891(4) 0.2484(6) 0.3125(5) 0.151(4) Uani 1 1 d D U . . .
C68 C 0.6200(4) 0.2386(7) 0.3099(5) 0.170(6) Uani 1 1 d . U . . .
H68A H 0.632621 0.239604 0.332628 0.255 Uiso 1 1 calc R U . . .
H68B H 0.621636 0.201376 0.299555 0.255 Uiso 1 1 calc R U . . .
H68C H 0.626049 0.268192 0.295751 0.255 Uiso 1 1 calc R U . . .
C69 C 0.5662(5) 0.2496(8) 0.2859(5) 0.200(7) Uani 1 1 d . U . . .
H69A H 0.548223 0.256791 0.293985 0.300 Uiso 1 1 calc R U . . .
H69B H 0.569079 0.279913 0.270228 0.300 Uiso 1 1 calc R U . . .
H69C H 0.564665 0.213097 0.274032 0.300 Uiso 1 1 calc R U . . .
C70 C 0.5805(4) 0.1894(7) 0.3289(5) 0.181(6) Uani 1 1 d D U . . .
H70A H 0.595164 0.180752 0.349474 0.271 Uiso 1 1 calc R U . . .
H70B H 0.561279 0.193353 0.334672 0.271 Uiso 1 1 calc R U . . .
H70C H 0.579862 0.158617 0.312412 0.271 Uiso 1 1 calc R U . . .
C71 C 0.5324(3) 0.2994(4) 0.4186(4) 0.097(3) Uani 1 1 d . U . . .
C72 C 0.5160(3) 0.2495(5) 0.4090(4) 0.119(3) Uani 1 1 d . U . . .
H72 H 0.505308 0.244958 0.386336 0.142 Uiso 1 1 calc R U . . .
C73 C 0.5158(3) 0.2063(5) 0.4334(5) 0.129(3) Uani 1 1 d . U . . .
C74 C 0.5288(3) 0.2176(4) 0.4666(4) 0.109(3) Uani 1 1 d . U . . .
H74 H 0.526792 0.191268 0.483855 0.130 Uiso 1 1 calc R U . . .
C75 C 0.5446(2) 0.2665(4) 0.4754(3) 0.090(2) Uani 1 1 d . U . . .
C76 C 0.5470(2) 0.3103(4) 0.4509(3) 0.087(2) Uani 1 1 d . U . . .
C77 C 0.5016(3) 0.1460(6) 0.4193(4) 0.161(4) Uani 1 1 d D U . . .
C78 C 0.4765(4) 0.1496(7) 0.3901(5) 0.226(8) Uani 1 1 d D U . . .
H78A H 0.461475 0.174240 0.395938 0.339 Uiso 1 1 calc R U . . .
H78B H 0.483066 0.165227 0.370433 0.339 Uiso 1 1 calc R U . . .
H78C H 0.468420 0.111564 0.384586 0.339 Uiso 1 1 calc R U . . .
C79 C 0.5245(4) 0.1085(7) 0.4105(5) 0.215(7) Uani 1 1 d D U . . .
H79A H 0.541163 0.106135 0.429872 0.322 Uiso 1 1 calc R U . . .
H79B H 0.516450 0.070456 0.404979 0.322 Uiso 1 1 calc R U . . .
H79C H 0.531096 0.124119 0.390825 0.322 Uiso 1 1 calc R U . . .
C80 C 0.4919(4) 0.1211(6) 0.4494(4) 0.204(7) Uani 1 1 d D U . . .
H80A H 0.508567 0.118890 0.468730 0.306 Uiso 1 1 calc R U . . .
H80B H 0.476706 0.145284 0.455479 0.306 Uiso 1 1 calc R U . . .
H80C H 0.483988 0.083033 0.443758 0.306 Uiso 1 1 calc R U . . .
C81 C 0.6319(2) 0.8112(3) 0.3128(2) 0.0613(18) Uani 1 1 d . U . . .
C82 C 0.56968(19) 0.7252(3) 0.3317(2) 0.0642(19) Uani 1 1 d . U . . .
C83 C 0.5976(2) 0.7434(3) 0.3320(2) 0.063(2) Uani 1 1 d . U . . .
H83 H 0.613988 0.724358 0.345358 0.076 Uiso 1 1 calc R U . . .
C84 C 0.6017(2) 0.7907(3) 0.3120(2) 0.0620(19) Uani 1 1 d . U . . .
C85 C 0.5776(2) 0.8194(4) 0.2939(2) 0.072(2) Uani 1 1 d . U . . .
H85 H 0.580845 0.852357 0.281703 0.086 Uiso 1 1 calc R U . . .
C86 C 0.5488(2) 0.8025(4) 0.2927(3) 0.075(2) Uani 1 1 d . U . . .
H86 H 0.532670 0.821987 0.279209 0.090 Uiso 1 1 calc R U . . .
C87 C 0.5450(2) 0.7546(4) 0.3125(3) 0.073(2) Uani 1 1 d . U . . .
C88 C 0.5272(2) 0.6846(4) 0.3390(3) 0.071(2) Uani 1 1 d . U . . .
C89 C 0.5087(2) 0.6472(4) 0.3511(3) 0.073(2) Uani 1 1 d . U . . .
H89 H 0.488021 0.650546 0.344525 0.088 Uiso 1 1 calc R U . . .
C90 C 0.5218(2) 0.6047(4) 0.3731(3) 0.076(2) Uani 1 1 d . U . . .
H90 H 0.509559 0.579151 0.381903 0.091 Uiso 1 1 calc R U . . .
C91 C 0.5514(2) 0.5978(4) 0.3828(3) 0.070(2) Uani 1 1 d . U . . .
C92 C 0.5700(2) 0.6357(3) 0.3711(2) 0.067(2) Uani 1 1 d . U . . .
H92 H 0.590611 0.631905 0.377677 0.080 Uiso 1 1 calc R U . . .
C93 C 0.5571(2) 0.6801(3) 0.3491(2) 0.0655(19) Uani 1 1 d . U . . .
C94 C 0.5646(2) 0.5491(3) 0.4049(2) 0.0650(19) Uani 1 1 d . U . . .
C95 C 0.4902(2) 0.7540(4) 0.3039(3) 0.090(3) Uani 1 1 d . U . . .
H95 H 0.478092 0.742990 0.282896 0.108 Uiso 1 1 calc R U . . .
C96 C 0.4999(3) 0.8127(5) 0.3569(4) 0.123(3) Uani 1 1 d . U . . .
H96 H 0.518629 0.795651 0.363462 0.147 Uiso 1 1 calc R U . . .
C97 C 0.4921(3) 0.8534(5) 0.3783(5) 0.135(3) Uani 1 1 d . U . . .
H97 H 0.505513 0.864707 0.398311 0.161 Uiso 1 1 calc R U . . .
C98 C 0.4650(4) 0.8768(5) 0.3700(5) 0.137(3) Uani 1 1 d . U . . .
C99 C 0.4460(4) 0.8607(5) 0.3389(5) 0.130(3) Uani 1 1 d . U . . .
H99 H 0.427146 0.877460 0.332860 0.156 Uiso 1 1 calc R U . . .
C100 C 0.4548(3) 0.8189(5) 0.3160(4) 0.114(3) Uani 1 1 d . U . . .
H100 H 0.442142 0.809122 0.295118 0.137 Uiso 1 1 calc R U . . .
C101 C 0.4814(3) 0.7948(5) 0.3256(4) 0.097(3) Uani 1 1 d . U . . .
C102 C 0.4561(4) 0.9213(6) 0.3953(5) 0.171(4) Uani 1 1 d D U . . .
C103 C 0.4757(4) 0.9160(9) 0.4323(5) 0.245(8) Uani 1 1 d D U . . .
H10D H 0.496259 0.921120 0.431396 0.367 Uiso 1 1 calc R U . . .
H10E H 0.469939 0.945186 0.446972 0.367 Uiso 1 1 calc R U . . .
H10F H 0.472978 0.878382 0.441584 0.367 Uiso 1 1 calc R U . . .
C104 C 0.4604(4) 0.9797(5) 0.3823(5) 0.183(6) Uani 1 1 d D U . . .
H10G H 0.480747 0.983921 0.379917 0.275 Uiso 1 1 calc R U . . .
H10H H 0.447312 0.985153 0.360087 0.275 Uiso 1 1 calc R U . . .
H10I H 0.456132 1.008089 0.398290 0.275 Uiso 1 1 calc R U . . .
C105 C 0.4252(3) 0.9128(7) 0.3993(5) 0.212(7) Uani 1 1 d D U . . .
H10J H 0.422993 0.874496 0.407855 0.318 Uiso 1 1 calc R U . . .
H10K H 0.420599 0.940745 0.415483 0.318 Uiso 1 1 calc R U . . .
H10L H 0.411778 0.917809 0.377280 0.318 Uiso 1 1 calc R U . . .
C106 C 0.7176(2) 0.8094(4) 0.4012(2) 0.0638(19) Uani 1 1 d . U . . .
C107 C 0.7026(2) 0.7326(3) 0.4780(2) 0.0651(19) Uani 1 1 d . U . . .
C108 C 0.7030(2) 0.7453(3) 0.4443(2) 0.063(2) Uani 1 1 d . U . . .
H108 H 0.693492 0.721285 0.426380 0.076 Uiso 1 1 calc R U . . .
C109 C 0.7177(2) 0.7944(3) 0.4373(2) 0.066(2) Uani 1 1 d . U . . .
C110 C 0.7295(2) 0.8329(4) 0.4641(2) 0.075(2) Uani 1 1 d . U . . .
H110 H 0.737829 0.867709 0.458822 0.090 Uiso 1 1 calc R U . . .
C111 C 0.7290(2) 0.8204(4) 0.4969(2) 0.076(2) Uani 1 1 d . U . . .
H111 H 0.737992 0.845143 0.514730 0.091 Uiso 1 1 calc R U . . .
C112 C 0.7150(2) 0.7698(4) 0.5043(2) 0.073(2) Uani 1 1 d . U . . .
C113 C 0.6976(2) 0.6959(4) 0.5298(2) 0.068(2) Uani 1 1 d . U . . .
C114 C 0.6899(2) 0.6579(3) 0.5507(2) 0.063(2) Uani 1 1 d . U . . .
H114 H 0.694228 0.665410 0.574427 0.076 Uiso 1 1 calc R U . . .
C115 C 0.6761(2) 0.6095(3) 0.5395(2) 0.066(2) Uani 1 1 d . U . . .
H115 H 0.671805 0.582647 0.555344 0.080 Uiso 1 1 calc R U . . .
C116 C 0.6679(2) 0.5979(3) 0.5044(2) 0.0581(18) Uani 1 1 d . U . . .
C117 C 0.6751(2) 0.6359(3) 0.4814(2) 0.061(2) Uani 1 1 d . U . . .
H117 H 0.669354 0.629602 0.457617 0.074 Uiso 1 1 calc R U . . .
C118 C 0.6913(2) 0.6842(4) 0.4942(2) 0.0647(19) Uani 1 1 d . U . . .
C119 C 0.65207(19) 0.5455(3) 0.4913(2) 0.0538(17) Uani 1 1 d . U . . .
C120 C 0.7192(2) 0.7759(4) 0.5681(2) 0.071(2) Uani 1 1 d . U . . .
H12A H 0.735649 0.802498 0.568497 0.085 Uiso 1 1 calc R U . . .
H12B H 0.725438 0.747338 0.586169 0.085 Uiso 1 1 calc R U . . .
C121 C 0.6784(3) 0.7877(4) 0.5978(3) 0.098(3) Uani 1 1 d . U . . .
H121 H 0.684056 0.752460 0.608579 0.118 Uiso 1 1 calc R U . . .
C122 C 0.6549(3) 0.8183(5) 0.6060(4) 0.116(3) Uani 1 1 d . U . . .
H122 H 0.645890 0.804576 0.623417 0.139 Uiso 1 1 calc R U . . .
C123 C 0.6444(3) 0.8694(6) 0.5885(4) 0.130(3) Uani 1 1 d . U . . .
C124 C 0.6606(3) 0.8892(5) 0.5645(4) 0.122(3) Uani 1 1 d . U . . .
H124 H 0.654280 0.922395 0.551665 0.146 Uiso 1 1 calc R U . . .
C125 C 0.6859(3) 0.8602(4) 0.5595(3) 0.099(3) Uani 1 1 d . U . . .
H125 H 0.697908 0.876547 0.545814 0.118 Uiso 1 1 calc R U . . .
C126 C 0.6928(3) 0.8083(4) 0.5747(3) 0.082(2) Uani 1 1 d . U . . .
C127 C 0.6174(4) 0.9019(7) 0.5999(5) 0.151(4) Uani 1 1 d . U . . .
C128 C 0.6054(4) 0.8746(7) 0.6259(5) 0.164(6) Uani 1 1 d . U . . .
H12C H 0.601322 0.834700 0.619823 0.247 Uiso 1 1 calc R U . . .
H12D H 0.587205 0.893637 0.627813 0.247 Uiso 1 1 calc R U . . .
H12E H 0.619427 0.876873 0.647647 0.247 Uiso 1 1 calc R U . . .
C129 C 0.6316(4) 0.9645(7) 0.6168(5) 0.190(6) Uani 1 1 d . U . . .
H12F H 0.648954 0.957216 0.634603 0.285 Uiso 1 1 calc R U . . .
H12G H 0.616960 0.984606 0.626493 0.285 Uiso 1 1 calc R U . . .
H12H H 0.636993 0.987819 0.598899 0.285 Uiso 1 1 calc R U . . .
C130 C 0.6001(4) 0.9136(9) 0.5649(5) 0.195(7) Uani 1 1 d . U . . .
H13A H 0.607026 0.948950 0.556406 0.292 Uiso 1 1 calc R U . . .
H13B H 0.579418 0.917373 0.565529 0.292 Uiso 1 1 calc R U . . .
H13C H 0.602643 0.882277 0.549779 0.292 Uiso 1 1 calc R U . . .
C131 C 0.6693(3) 1.0008(4) 0.3184(3) 0.085(2) Uani 1 1 d . U . . .
H131 H 0.688032 0.987626 0.329391 0.102 Uiso 1 1 calc R U . . .
C132 C 0.6322(4) 1.0771(5) 0.3121(4) 0.140(5) Uani 1 1 d . U . . .
H13D H 0.626659 1.065207 0.288331 0.210 Uiso 1 1 calc R U . . .
H13E H 0.633153 1.118626 0.313310 0.210 Uiso 1 1 calc R U . . .
H13F H 0.617521 1.063549 0.324432 0.210 Uiso 1 1 calc R U . . .
C133 C 0.6810(4) 1.0873(5) 0.3519(4) 0.136(5) Uani 1 1 d . U . . .
H13G H 0.681233 1.073335 0.374918 0.204 Uiso 1 1 calc R U . . .
H13H H 0.675499 1.127431 0.350405 0.204 Uiso 1 1 calc R U . . .
H13I H 0.700528 1.082929 0.346997 0.204 Uiso 1 1 calc R U . . .
C134 C 0.7550(2) 0.9664(3) 0.4061(2) 0.0584(19) Uani 1 1 d . U . . .
H134 H 0.757095 0.932666 0.419249 0.070 Uiso 1 1 calc R U . . .
C135 C 0.7649(3) 1.0650(4) 0.4031(3) 0.104(4) Uani 1 1 d . U . . .
H13J H 0.762683 1.055768 0.378970 0.156 Uiso 1 1 calc R U . . .
H13K H 0.783766 1.083873 0.411254 0.156 Uiso 1 1 calc R U . . .
H13L H 0.749085 1.090265 0.406166 0.156 Uiso 1 1 calc R U . . .
C136 C 0.7771(2) 1.0154(4) 0.4596(2) 0.079(3) Uani 1 1 d . U . . .
H13M H 0.765398 1.040210 0.471043 0.119 Uiso 1 1 calc R U . . .
H13N H 0.797134 1.029855 0.463297 0.119 Uiso 1 1 calc R U . . .
H13O H 0.777251 0.976947 0.468857 0.119 Uiso 1 1 calc R U . . .
C137 C 0.5332(3) 0.4496(5) 0.4990(4) 0.102(3) Uani 1 1 d . U . . .
H137 H 0.552642 0.460427 0.509003 0.122 Uiso 1 1 calc R U . . .
C138 C 0.4863(4) 0.4163(6) 0.5046(5) 0.155(5) Uani 1 1 d . U . . .
H13P H 0.478245 0.436943 0.483600 0.233 Uiso 1 1 calc R U . . .
H13Q H 0.473265 0.420668 0.520540 0.233 Uiso 1 1 calc R U . . .
H13R H 0.488053 0.375961 0.499441 0.233 Uiso 1 1 calc R U . . .
C139 C 0.5254(3) 0.4448(6) 0.5570(4) 0.149(5) Uani 1 1 d . U . . .
H13S H 0.521406 0.409637 0.568216 0.224 Uiso 1 1 calc R U . . .
H13T H 0.515064 0.476345 0.565220 0.224 Uiso 1 1 calc R U . . .
H13U H 0.546417 0.452374 0.562311 0.224 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.067(5) . ?
Ni1 O7 2.041(5) . ?
Ni1 O9 2.073(5) . ?
Ni1 O13 2.060(5) . ?
Ni1 O31 2.002(5) . ?
Ni1 O35 2.020(6) . ?
Ni2 O3 2.077(5) . ?
Ni2 O4 2.100(6) . ?
Ni2 O6 2.023(5) . ?
Ni2 O13 2.022(6) . ?
Ni2 O14 2.022(5) . ?
Ni2 O32 1.976(6) . ?
Ni3 O9 2.018(5) . ?
Ni3 O10 2.096(6) . ?
Ni3 O12 2.067(5) . ?
Ni3 O13 2.052(7) . ?
Ni3 O15 2.043(5) . ?
Ni3 O36 1.980(5) . ?
Ni4 O21 2.075(6) . ?
Ni4 O22 2.073(6) . ?
Ni4 O24 2.036(6) . ?
Ni4 O28 2.040(5) . ?
Ni4 O33 1.998(6) . ?
Ni4 O37 2.004(6) . ?
Ni5 O18 2.063(5) . ?
Ni5 O19 2.060(6) . ?
Ni5 O21 2.037(5) . ?
Ni5 O28 2.031(6) . ?
Ni5 O30 1.975(7) . ?
Ni5 O38 2.021(6) . ?
Ni6 O24 2.020(6) . ?
Ni6 O25 2.036(7) . ?
Ni6 O27 2.132(6) . ?
Ni6 O28 2.031(6) . ?
Ni6 O29 2.007(7) . ?
Ni6 O34 2.023(6) . ?
S1 O1 1.450(5) . ?
S1 O2 1.457(5) . ?
S1 C1 1.782(9) . ?
S1 C35 1.734(10) . ?
S2 O4 1.462(6) . ?
S2 O5 1.438(6) . ?
S2 C5 1.792(9) . ?
S2 C11 1.747(8) . ?
S3 O7 1.446(5) . ?
S3 O8 1.441(5) . ?
S3 C15 1.769(8) . ?
S3 C21 1.772(9) . ?
S4 O10 1.469(6) . ?
S4 O11 1.403(7) . ?
S4 C25 1.739(8) . ?
S4 C31 1.789(8) . ?
S5 O16 1.436(7) . ?
S5 O17 1.442(6) . ?
S5 C41 1.764(10) . ?
S5 C75 1.748(13) . ?
S6 O19 1.465(5) . ?
S6 O20 1.426(6) . ?
S6 C45 1.753(8) . ?
S6 C51 1.746(8) . ?
S7 O22 1.452(6) . ?
S7 O23 1.435(6) . ?
S7 C55 1.763(9) . ?
S7 C61 1.755(12) . ?
S8 O25 1.472(7) . ?
S8 O26 1.462(8) . ?
S8 C65 1.705(12) . ?
S8 C71 1.804(12) . ?
O3 C6 1.356(9) . ?
O6 C16 1.334(9) . ?
O9 C26 1.296(9) . ?
O12 C36 1.319(10) . ?
O14 C131 1.207(12) . ?
O15 C134 1.223(10) . ?
O18 C46 1.347(10) . ?
O21 C56 1.276(9) . ?
O24 C66 1.339(11) . ?
O27 C76 1.334(11) . ?
O29 C137 1.214(14) . ?
O30 C140 1.2167 . ?
C140 H140 0.9500 . ?
C140 N6 1.3617 . ?
N6 C141 1.4546 . ?
N6 C142 1.4507 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
O31 C81 1.243(10) . ?
O32 C81 1.300(9) . ?
O33 C94 1.238(10) . ?
O34 C94 1.273(10) . ?
O35 C106 1.229(10) . ?
O36 C106 1.284(10) . ?
O37 C119 1.248(10) . ?
O38 C119 1.238(8) . ?
N1 C87 1.362(11) . ?
N1 C88 1.400(11) . ?
N1 C95 1.477(12) . ?
N2 C112 1.377(10) . ?
N2 C113 1.387(11) . ?
N2 C120 1.462(11) . ?
N3 C131 1.405(12) . ?
N3 C132 1.406(17) . ?
N3 C133 1.482(16) . ?
N4 C134 1.318(10) . ?
N4 C135 1.423(11) . ?
N4 C136 1.512(12) . ?
N5 C137 1.339(13) . ?
N5 C138 1.460(19) . ?
N5 C139 1.479(19) . ?
C1 C2 1.346(11) . ?
C1 C6 1.434(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(13) . ?
C3 C4 1.358(13) . ?
C3 C7 1.615(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(12) . ?
C5 C6 1.355(12) . ?
C7 C8 1.555(19) . ?
C7 C9 1.566(16) . ?
C7 C10 1.517(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.417(11) . ?
C11 C16 1.409(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(11) . ?
C13 C14 1.395(11) . ?
C13 C17 1.514(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(10) . ?
C15 C16 1.432(10) . ?
C17 C18 1.539(13) . ?
C17 C19 1.568(12) . ?
C17 C20 1.571(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.371(11) . ?
C21 C26 1.460(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.326(12) . ?
C23 C24 1.416(12) . ?
C23 C27 1.539(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.439(11) . ?
C25 C26 1.413(11) . ?
C27 C28 1.564(17) . ?
C27 C29 1.596(17) . ?
C27 C30 1.360(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.355(12) . ?
C31 C36 1.394(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(12) . ?
C33 C34 1.393(14) . ?
C33 C37 1.534(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(12) . ?
C35 C36 1.419(11) . ?
C37 C38 1.496(18) . ?
C37 C39 1.508(18) . ?
C37 C40 1.69(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.392(12) . ?
C41 C46 1.425(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.340(13) . ?
C43 C44 1.380(12) . ?
C43 C47 1.581(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.409(11) . ?
C45 C46 1.380(12) . ?
C47 C48 1.531(15) . ?
C47 C49 1.525(16) . ?
C47 C50 1.551(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.408(11) . ?
C51 C56 1.431(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.419(12) . ?
C53 C54 1.379(12) . ?
C53 C57 1.515(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(11) . ?
C55 C56 1.464(12) . ?
C57 C58 1.547(13) . ?
C57 C59 1.501(14) . ?
C57 C60 1.490(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.407(14) . ?
C61 C66 1.409(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.430(18) . ?
C63 C64 1.371(18) . ?
C63 C67 1.533(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(15) . ?
C65 C66 1.434(15) . ?
C67 C68 1.49(2) . ?
C67 C69 1.34(2) . ?
C67 C70 1.627(16) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.411(15) . ?
C71 C76 1.360(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.417(18) . ?
C73 C74 1.375(19) . ?
C73 C77 1.619(19) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(15) . ?
C75 C76 1.449(14) . ?
C77 C78 1.479(15) . ?
C77 C79 1.492(15) . ?
C77 C80 1.502(15) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C84 1.489(12) . ?
C82 C83 1.376(12) . ?
C82 C87 1.428(13) . ?
C82 C93 1.461(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.411(11) . ?
C84 C85 1.381(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.397(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.416(12) . ?
C88 C89 1.394(12) . ?
C88 C93 1.376(13) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.368(13) . ?
C91 C92 1.396(12) . ?
C91 C94 1.504(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.422(12) . ?
C95 H95 0.9500 . ?
C95 C101 1.417(16) . ?
C96 H96 0.9500 . ?
C96 C97 1.386(18) . ?
C96 C101 1.437(18) . ?
C97 H97 0.9500 . ?
C97 C98 1.36(2) . ?
C98 C99 1.43(2) . ?
C98 C102 1.58(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.466(18) . ?
C100 H100 0.9500 . ?
C100 C101 1.348(16) . ?
C102 C103 1.581(16) . ?
C102 C104 1.504(14) . ?
C102 C105 1.503(14) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C109 1.497(12) . ?
C107 C108 1.395(11) . ?
C107 C112 1.403(12) . ?
C107 C118 1.466(11) . ?
C108 H108 0.9500 . ?
C108 C109 1.404(11) . ?
C109 C110 1.428(12) . ?
C110 H110 0.9500 . ?
C110 C111 1.361(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.426(12) . ?
C113 C114 1.330(11) . ?
C113 C118 1.428(12) . ?
C114 H114 0.9500 . ?
C114 C115 1.343(12) . ?
C115 H115 0.9500 . ?
C115 C116 1.411(12) . ?
C116 C117 1.381(10) . ?
C116 C119 1.479(12) . ?
C117 H117 0.9500 . ?
C117 C118 1.403(12) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C126 1.524(14) . ?
C121 H121 0.9500 . ?
C121 C122 1.410(15) . ?
C121 C126 1.350(13) . ?
C122 H122 0.9500 . ?
C122 C123 1.430(17) . ?
C123 C124 1.427(18) . ?
C123 C127 1.62(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.418(17) . ?
C125 H125 0.9500 . ?
C125 C126 1.376(14) . ?
C127 C128 1.44(2) . ?
C127 C129 1.70(2) . ?
C127 C130 1.50(2) . ?
C128 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H131 0.9500 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H134 0.9500 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H137 0.9500 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 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
O6 Ni1 O9 91.0(2) . . ?
O7 Ni1 O6 86.9(2) . . ?
O7 Ni1 O9 86.9(2) . . ?
O7 Ni1 O13 164.7(2) . . ?
O13 Ni1 O6 81.4(2) . . ?
O13 Ni1 O9 83.5(2) . . ?
O31 Ni1 O6 90.7(2) . . ?
O31 Ni1 O7 90.7(2) . . ?
O31 Ni1 O9 177.0(2) . . ?
O31 Ni1 O13 99.2(2) . . ?
O31 Ni1 O35 88.1(2) . . ?
O35 Ni1 O6 177.4(2) . . ?
O35 Ni1 O7 95.4(2) . . ?
O35 Ni1 O9 90.2(2) . . ?
O35 Ni1 O13 96.5(2) . . ?
O3 Ni2 O4 85.0(2) . . ?
O6 Ni2 O3 87.8(2) . . ?
O6 Ni2 O4 87.5(2) . . ?
O13 Ni2 O3 88.2(2) . . ?
O13 Ni2 O4 168.8(2) . . ?
O13 Ni2 O6 83.4(2) . . ?
O14 Ni2 O3 90.5(2) . . ?
O14 Ni2 O4 93.1(3) . . ?
O14 Ni2 O6 178.2(2) . . ?
O14 Ni2 O13 95.8(3) . . ?
O32 Ni2 O3 173.6(3) . . ?
O32 Ni2 O4 88.7(3) . . ?
O32 Ni2 O6 91.9(2) . . ?
O32 Ni2 O13 98.1(2) . . ?
O32 Ni2 O14 89.8(2) . . ?
O9 Ni3 O10 85.5(2) . . ?
O9 Ni3 O12 87.69(19) . . ?
O9 Ni3 O13 85.1(2) . . ?
O9 Ni3 O15 173.4(2) . . ?
O12 Ni3 O10 86.6(2) . . ?
O13 Ni3 O10 170.6(2) . . ?
O13 Ni3 O12 92.8(2) . . ?
O15 Ni3 O10 89.6(2) . . ?
O15 Ni3 O12 87.6(2) . . ?
O15 Ni3 O13 99.8(2) . . ?
O36 Ni3 O9 94.9(2) . . ?
O36 Ni3 O10 88.3(2) . . ?
O36 Ni3 O12 174.1(3) . . ?
O36 Ni3 O13 92.7(2) . . ?
O36 Ni3 O15 89.4(2) . . ?
O22 Ni4 O21 87.7(2) . . ?
O24 Ni4 O21 91.0(2) . . ?
O24 Ni4 O22 88.0(3) . . ?
O24 Ni4 O28 82.3(2) . . ?
O28 Ni4 O21 82.2(2) . . ?
O28 Ni4 O22 165.8(2) . . ?
O33 Ni4 O21 179.4(3) . . ?
O33 Ni4 O22 92.6(2) . . ?
O33 Ni4 O24 89.6(3) . . ?
O33 Ni4 O28 97.7(2) . . ?
O33 Ni4 O37 88.9(2) . . ?
O37 Ni4 O21 90.6(2) . . ?
O37 Ni4 O22 92.6(2) . . ?
O37 Ni4 O24 178.4(2) . . ?
O37 Ni4 O28 97.5(2) . . ?
O19 Ni5 O18 86.7(2) . . ?
O21 Ni5 O18 89.8(2) . . ?
O21 Ni5 O19 87.1(2) . . ?
O28 Ni5 O18 93.7(2) . . ?
O28 Ni5 O19 170.5(2) . . ?
O28 Ni5 O21 83.4(2) . . ?
O30 Ni5 O18 81.0(3) . . ?
O30 Ni5 O19 91.1(3) . . ?
O30 Ni5 O21 170.7(3) . . ?
O30 Ni5 O28 98.3(3) . . ?
O30 Ni5 O38 96.9(2) . . ?
O38 Ni5 O18 173.4(3) . . ?
O38 Ni5 O19 87.1(2) . . ?
O38 Ni5 O21 92.1(2) . . ?
O38 Ni5 O28 92.8(2) . . ?
O24 Ni6 O25 87.6(3) . . ?
O24 Ni6 O27 86.1(2) . . ?
O24 Ni6 O28 82.9(2) . . ?
O24 Ni6 O34 93.6(2) . . ?
O25 Ni6 O27 86.2(3) . . ?
O28 Ni6 O25 170.4(3) . . ?
O28 Ni6 O27 92.1(2) . . ?
O29 Ni6 O24 171.0(2) . . ?
O29 Ni6 O25 90.4(3) . . ?
O29 Ni6 O27 85.0(2) . . ?
O29 Ni6 O28 98.9(3) . . ?
O29 Ni6 O34 95.2(2) . . ?
O34 Ni6 O25 88.0(3) . . ?
O34 Ni6 O27 174.2(3) . . ?
O34 Ni6 O28 93.6(2) . . ?
O1 S1 O2 118.7(3) . . ?
O1 S1 C1 106.1(4) . . ?
O1 S1 C35 106.8(4) . . ?
O2 S1 C1 110.7(4) . . ?
O2 S1 C35 110.5(4) . . ?
C35 S1 C1 102.8(4) . . ?
O4 S2 C5 106.4(4) . . ?
O4 S2 C11 109.5(3) . . ?
O5 S2 O4 116.7(4) . . ?
O5 S2 C5 107.7(4) . . ?
O5 S2 C11 109.1(4) . . ?
C11 S2 C5 107.1(4) . . ?
O7 S3 C15 110.3(3) . . ?
O7 S3 C21 111.7(4) . . ?
O8 S3 O7 116.2(3) . . ?
O8 S3 C15 108.1(3) . . ?
O8 S3 C21 107.6(4) . . ?
C15 S3 C21 101.8(4) . . ?
O10 S4 C25 108.5(4) . . ?
O10 S4 C31 106.5(4) . . ?
O11 S4 O10 116.1(4) . . ?
O11 S4 C25 108.7(4) . . ?
O11 S4 C31 107.8(4) . . ?
C25 S4 C31 109.1(4) . . ?
O16 S5 O17 119.3(4) . . ?
O16 S5 C41 110.0(4) . . ?
O16 S5 C75 110.4(5) . . ?
O17 S5 C41 104.8(4) . . ?
O17 S5 C75 105.9(5) . . ?
C75 S5 C41 105.4(5) . . ?
O19 S6 C45 107.7(4) . . ?
O19 S6 C51 110.0(3) . . ?
O20 S6 O19 116.5(4) . . ?
O20 S6 C45 108.8(4) . . ?
O20 S6 C51 107.1(4) . . ?
C51 S6 C45 106.3(4) . . ?
O22 S7 C55 110.9(4) . . ?
O22 S7 C61 110.3(4) . . ?
O23 S7 O22 116.5(4) . . ?
O23 S7 C55 107.1(4) . . ?
O23 S7 C61 107.8(5) . . ?
C61 S7 C55 103.4(5) . . ?
O25 S8 C65 110.0(5) . . ?
O25 S8 C71 106.7(5) . . ?
O26 S8 O25 116.4(5) . . ?
O26 S8 C65 107.0(6) . . ?
O26 S8 C71 110.7(5) . . ?
C65 S8 C71 105.4(5) . . ?
C6 O3 Ni2 131.7(6) . . ?
S2 O4 Ni2 122.3(4) . . ?
Ni2 O6 Ni1 92.0(2) . . ?
C16 O6 Ni1 135.7(5) . . ?
C16 O6 Ni2 132.2(5) . . ?
S3 O7 Ni1 122.4(3) . . ?
Ni3 O9 Ni1 91.79(19) . . ?
C26 O9 Ni1 135.0(5) . . ?
C26 O9 Ni3 132.4(5) . . ?
S4 O10 Ni3 120.5(4) . . ?
C36 O12 Ni3 129.2(6) . . ?
Ni2 O13 Ni1 92.3(2) . . ?
Ni2 O13 Ni3 137.7(3) . . ?
Ni3 O13 Ni1 91.2(2) . . ?
C131 O14 Ni2 118.2(7) . . ?
C134 O15 Ni3 119.0(5) . . ?
C46 O18 Ni5 132.2(6) . . ?
S6 O19 Ni5 121.7(3) . . ?
Ni5 O21 Ni4 92.1(2) . . ?
C56 O21 Ni4 134.5(6) . . ?
C56 O21 Ni5 133.4(6) . . ?
S7 O22 Ni4 120.4(3) . . ?
Ni6 O24 Ni4 93.2(2) . . ?
C66 O24 Ni4 134.1(6) . . ?
C66 O24 Ni6 132.6(6) . . ?
S8 O25 Ni6 122.7(4) . . ?
C76 O27 Ni6 130.8(7) . . ?
Ni5 O28 Ni4 93.3(2) . . ?
Ni6 O28 Ni4 92.8(2) . . ?
Ni6 O28 Ni5 136.3(3) . . ?
C137 O29 Ni6 123.3(8) . . ?
C140 O30 Ni5 133.0(5) . . ?
O30 C140 H140 117.0 . . ?
O30 C140 N6 125.9 . . ?
N6 C140 H140 117.0 . . ?
C140 N6 C141 120.6 . . ?
C140 N6 C142 121.8 . . ?
C142 N6 C141 117.6 . . ?
N6 C141 H14A 109.5 . . ?
N6 C141 H14B 109.5 . . ?
N6 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
N6 C142 H14D 109.5 . . ?
N6 C142 H14E 109.5 . . ?
N6 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C81 O31 Ni1 127.7(5) . . ?
C81 O32 Ni2 128.1(6) . . ?
C94 O33 Ni4 128.0(5) . . ?
C94 O34 Ni6 125.8(6) . . ?
C106 O35 Ni1 125.5(5) . . ?
C106 O36 Ni3 126.6(6) . . ?
C119 O37 Ni4 126.8(5) . . ?
C119 O38 Ni5 129.8(6) . . ?
C87 N1 C88 107.1(8) . . ?
C87 N1 C95 124.7(7) . . ?
C88 N1 C95 127.3(7) . . ?
C112 N2 C113 109.6(7) . . ?
C112 N2 C120 126.6(7) . . ?
C113 N2 C120 123.5(7) . . ?
C131 N3 C132 123.5(12) . . ?
C131 N3 C133 115.6(12) . . ?
C132 N3 C133 120.9(10) . . ?
C134 N4 C135 120.3(8) . . ?
C134 N4 C136 121.4(7) . . ?
C135 N4 C136 117.8(7) . . ?
C137 N5 C138 117.1(14) . . ?
C137 N5 C139 120.4(13) . . ?
C138 N5 C139 122.3(11) . . ?
C2 C1 S1 119.3(7) . . ?
C2 C1 C6 119.7(9) . . ?
C6 C1 S1 121.0(6) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.2(9) . . ?
C3 C2 H2 117.4 . . ?
C2 C3 C4 115.3(9) . . ?
C2 C3 C7 119.0(9) . . ?
C4 C3 C7 125.6(9) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(9) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 S2 118.6(7) . . ?
C6 C5 S2 120.4(6) . . ?
C6 C5 C4 120.9(8) . . ?
O3 C6 C1 120.9(8) . . ?
C5 C6 O3 123.0(7) . . ?
C5 C6 C1 115.9(7) . . ?
C8 C7 C3 110.2(10) . . ?
C8 C7 C9 111.7(10) . . ?
C9 C7 C3 104.0(9) . . ?
C10 C7 C3 108.8(9) . . ?
C10 C7 C8 113.4(11) . . ?
C10 C7 C9 108.3(11) . . ?
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 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 114.2(6) . . ?
C16 C11 S2 124.1(6) . . ?
C16 C11 C12 121.6(7) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(8) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C17 122.0(8) . . ?
C14 C13 C12 116.0(7) . . ?
C14 C13 C17 122.1(7) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.8(7) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 S3 114.8(6) . . ?
C14 C15 C16 122.3(7) . . ?
C16 C15 S3 122.7(6) . . ?
O6 C16 C11 124.4(7) . . ?
O6 C16 C15 120.4(7) . . ?
C11 C16 C15 115.0(7) . . ?
C13 C17 C18 112.8(7) . . ?
C13 C17 C19 108.1(7) . . ?
C13 C17 C20 109.6(8) . . ?
C18 C17 C19 110.0(8) . . ?
C18 C17 C20 107.4(7) . . ?
C19 C17 C20 109.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S3 118.2(6) . . ?
C22 C21 C26 120.9(8) . . ?
C26 C21 S3 120.8(6) . . ?
C21 C22 H22 116.9 . . ?
C23 C22 C21 126.2(8) . . ?
C23 C22 H22 116.9 . . ?
C22 C23 C24 116.4(8) . . ?
C22 C23 C27 125.7(9) . . ?
C24 C23 C27 117.8(9) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 S4 113.0(7) . . ?
C26 C25 S4 124.6(6) . . ?
C26 C25 C24 122.2(7) . . ?
O9 C26 C21 122.6(7) . . ?
O9 C26 C25 123.7(7) . . ?
C25 C26 C21 113.7(7) . . ?
C23 C27 C28 105.8(10) . . ?
C23 C27 C29 104.6(9) . . ?
C28 C27 C29 106.2(11) . . ?
C30 C27 C23 118.3(11) . . ?
C30 C27 C28 111.2(11) . . ?
C30 C27 C29 109.9(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S4 116.6(7) . . ?
C32 C31 C36 125.3(8) . . ?
C36 C31 S4 118.1(6) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C37 122.0(10) . . ?
C34 C33 C32 116.6(8) . . ?
C34 C33 C37 121.2(9) . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(8) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 S1 119.2(6) . . ?
C34 C35 C36 119.7(9) . . ?
C36 C35 S1 121.1(7) . . ?
O12 C36 C31 122.6(7) . . ?
O12 C36 C35 122.5(9) . . ?
C31 C36 C35 114.9(8) . . ?
C33 C37 C40 101.3(11) . . ?
C38 C37 C33 111.2(9) . . ?
C38 C37 C39 118.7(14) . . ?
C38 C37 C40 103.0(12) . . ?
C39 C37 C33 112.3(11) . . ?
C39 C37 C40 108.2(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 S5 118.8(7) . . ?
C42 C41 C46 120.9(9) . . ?
C46 C41 S5 120.2(7) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.3(9) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C44 118.7(8) . . ?
C42 C43 C47 121.0(8) . . ?
C44 C43 C47 120.1(9) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(9) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 S6 115.1(7) . . ?
C46 C45 S6 122.0(6) . . ?
C46 C45 C44 122.8(8) . . ?
O18 C46 C41 122.2(9) . . ?
O18 C46 C45 122.7(7) . . ?
C45 C46 C41 115.0(8) . . ?
C48 C47 C43 107.4(9) . . ?
C48 C47 C50 110.2(10) . . ?
C49 C47 C43 111.1(9) . . ?
C49 C47 C48 105.8(9) . . ?
C49 C47 C50 110.3(11) . . ?
C50 C47 C43 111.8(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S6 114.1(6) . . ?
C52 C51 C56 123.4(8) . . ?
C56 C51 S6 122.3(6) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 121.9(8) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C57 121.5(8) . . ?
C54 C53 C52 115.6(8) . . ?
C54 C53 C57 122.8(8) . . ?
C53 C54 H54 118.1 . . ?
C53 C54 C55 123.8(8) . . ?
C55 C54 H54 118.1 . . ?
C54 C55 S7 116.4(7) . . ?
C54 C55 C56 122.6(8) . . ?
C56 C55 S7 121.0(6) . . ?
O21 C56 C51 124.5(8) . . ?
O21 C56 C55 123.2(8) . . ?
C51 C56 C55 112.4(7) . . ?
C53 C57 C58 111.3(7) . . ?
C59 C57 C53 108.1(8) . . ?
C59 C57 C58 107.2(9) . . ?
C60 C57 C53 108.9(9) . . ?
C60 C57 C58 111.3(8) . . ?
C60 C57 C59 109.9(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 S7 112.4(9) . . ?
C62 C61 C66 123.7(11) . . ?
C66 C61 S7 123.9(8) . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 118.9(12) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C67 127.1(15) . . ?
C64 C63 C62 116.4(12) . . ?
C64 C63 C67 116.4(15) . . ?
C63 C64 H64 116.9 . . ?
C63 C64 C65 126.1(13) . . ?
C65 C64 H64 116.9 . . ?
C64 C65 S8 116.6(9) . . ?
C64 C65 C66 118.1(11) . . ?
C66 C65 S8 125.3(8) . . ?
O24 C66 C61 121.5(10) . . ?
O24 C66 C65 121.7(10) . . ?
C61 C66 C65 116.7(9) . . ?
C63 C67 C70 112.2(14) . . ?
C68 C67 C63 105.0(15) . . ?
C68 C67 C70 102.8(14) . . ?
C69 C67 C63 114.4(15) . . ?
C69 C67 C68 124.6(18) . . ?
C69 C67 C70 96.8(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 S8 114.5(10) . . ?
C76 C71 S8 121.5(8) . . ?
C76 C71 C72 123.8(11) . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(14) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C77 116.9(14) . . ?
C74 C73 C72 118.0(12) . . ?
C74 C73 C77 125.1(12) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(13) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 S5 116.3(9) . . ?
C74 C75 C76 122.6(13) . . ?
C76 C75 S5 121.0(8) . . ?
O27 C76 C71 121.2(10) . . ?
O27 C76 C75 124.0(11) . . ?
C71 C76 C75 114.8(10) . . ?
C78 C77 C73 115.2(13) . . ?
C78 C77 C79 109.5(12) . . ?
C78 C77 C80 109.8(11) . . ?
C79 C77 C73 110.0(13) . . ?
C79 C77 C80 108.5(10) . . ?
C80 C77 C73 103.5(12) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O31 C81 O32 124.1(8) . . ?
O31 C81 C84 119.9(7) . . ?
O32 C81 C84 115.9(8) . . ?
C83 C82 C87 120.8(8) . . ?
C83 C82 C93 134.6(9) . . ?
C87 C82 C93 104.5(8) . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C84 119.0(8) . . ?
C84 C83 H83 120.5 . . ?
C83 C84 C81 119.0(8) . . ?
C85 C84 C81 121.2(8) . . ?
C85 C84 C83 119.7(8) . . ?
C84 C85 H85 118.2 . . ?
C84 C85 C86 123.6(8) . . ?
C86 C85 H85 118.2 . . ?
C85 C86 H86 121.9 . . ?
C85 C86 C87 116.2(9) . . ?
C87 C86 H86 121.9 . . ?
N1 C87 C82 110.8(8) . . ?
N1 C87 C86 128.5(9) . . ?
C86 C87 C82 120.6(9) . . ?
C89 C88 N1 128.1(9) . . ?
C93 C88 N1 110.6(8) . . ?
C93 C88 C89 121.3(8) . . ?
C88 C89 H89 121.5 . . ?
C90 C89 C88 116.9(9) . . ?
C90 C89 H89 121.5 . . ?
C89 C90 H90 118.3 . . ?
C91 C90 C89 123.5(9) . . ?
C91 C90 H90 118.3 . . ?
C90 C91 C92 119.6(9) . . ?
C90 C91 C94 121.7(8) . . ?
C92 C91 C94 118.7(9) . . ?
C91 C92 H92 121.0 . . ?
C91 C92 C93 118.0(9) . . ?
C93 C92 H92 121.0 . . ?
C88 C93 C82 107.0(8) . . ?
C88 C93 C92 120.7(8) . . ?
C92 C93 C82 132.3(9) . . ?
O33 C94 O34 125.7(8) . . ?
O33 C94 C91 117.9(8) . . ?
O34 C94 C91 116.5(8) . . ?
N1 C95 H95 122.5 . . ?
C101 C95 N1 115.0(11) . . ?
C101 C95 H95 122.5 . . ?
C97 C96 H96 118.0 . . ?
C97 C96 C101 124.0(14) . . ?
C101 C96 H96 118.0 . . ?
C96 C97 H97 120.6 . . ?
C98 C97 C96 118.9(17) . . ?
C98 C97 H97 120.6 . . ?
C97 C98 C99 119.0(15) . . ?
C97 C98 C102 118.2(18) . . ?
C99 C98 C102 122.9(15) . . ?
C98 C99 H99 119.2 . . ?
C98 C99 C100 121.6(14) . . ?
C100 C99 H99 119.2 . . ?
C99 C100 H100 121.0 . . ?
C101 C100 C99 118.0(15) . . ?
C101 C100 H100 121.0 . . ?
C95 C101 C96 122.7(11) . . ?
C100 C101 C95 118.9(14) . . ?
C100 C101 C96 118.4(13) . . ?
C98 C102 C103 112.1(15) . . ?
C104 C102 C98 108.0(13) . . ?
C104 C102 C103 107.9(12) . . ?
C105 C102 C98 111.9(13) . . ?
C105 C102 C103 105.6(13) . . ?
C105 C102 C104 111.3(12) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O35 C106 O36 126.6(8) . . ?
O35 C106 C109 118.5(7) . . ?
O36 C106 C109 114.7(8) . . ?
C108 C107 C112 120.8(7) . . ?
C108 C107 C118 132.9(8) . . ?
C112 C107 C118 106.3(7) . . ?
C107 C108 H108 120.7 . . ?
C107 C108 C109 118.6(8) . . ?
C109 C108 H108 120.7 . . ?
C108 C109 C106 119.2(8) . . ?
C108 C109 C110 120.2(8) . . ?
C110 C109 C106 120.2(7) . . ?
C109 C110 H110 119.6 . . ?
C111 C110 C109 120.7(8) . . ?
C111 C110 H110 119.6 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.2(9) . . ?
C112 C111 H111 120.4 . . ?
N2 C112 C107 109.7(7) . . ?
N2 C112 C111 130.2(9) . . ?
C107 C112 C111 120.1(8) . . ?
N2 C113 C118 108.2(7) . . ?
C114 C113 N2 133.1(9) . . ?
C114 C113 C118 118.7(8) . . ?
C113 C114 H114 118.8 . . ?
C113 C114 C115 122.3(9) . . ?
C115 C114 H114 118.8 . . ?
C114 C115 H115 119.6 . . ?
C114 C115 C116 120.8(8) . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C119 121.8(7) . . ?
C117 C116 C115 119.5(8) . . ?
C117 C116 C119 118.7(8) . . ?
C116 C117 H117 121.0 . . ?
C116 C117 C118 118.0(8) . . ?
C118 C117 H117 121.0 . . ?
C113 C118 C107 106.2(7) . . ?
C117 C118 C107 133.2(8) . . ?
C117 C118 C113 120.4(7) . . ?
O37 C119 C116 118.6(6) . . ?
O38 C119 O37 124.6(8) . . ?
O38 C119 C116 116.8(8) . . ?
N2 C120 H12A 109.6 . . ?
N2 C120 H12B 109.6 . . ?
N2 C120 C126 110.3(9) . . ?
H12A C120 H12B 108.1 . . ?
C126 C120 H12A 109.6 . . ?
C126 C120 H12B 109.6 . . ?
C122 C121 H121 119.8 . . ?
C126 C121 H121 119.8 . . ?
C126 C121 C122 120.4(10) . . ?
C121 C122 H122 119.3 . . ?
C121 C122 C123 121.5(12) . . ?
C123 C122 H122 119.3 . . ?
C122 C123 C127 117.9(13) . . ?
C124 C123 C122 115.5(13) . . ?
C124 C123 C127 126.4(13) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 C123 121.2(12) . . ?
C125 C124 H124 119.4 . . ?
C124 C125 H125 120.3 . . ?
C126 C125 C124 119.5(11) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C120 118.9(9) . . ?
C121 C126 C125 121.3(11) . . ?
C125 C126 C120 119.5(9) . . ?
C123 C127 C129 105.2(14) . . ?
C128 C127 C123 116.2(14) . . ?
C128 C127 C129 106.1(16) . . ?
C128 C127 C130 123.4(18) . . ?
C130 C127 C123 96.9(15) . . ?
C130 C127 C129 107.6(15) . . ?
C127 C128 H12C 109.5 . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12C C128 H12D 109.5 . . ?
H12C C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12F C129 H12G 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O14 C131 N3 121.0(12) . . ?
O14 C131 H131 119.5 . . ?
N3 C131 H131 119.5 . . ?
N3 C132 H13D 109.5 . . ?
N3 C132 H13E 109.5 . . ?
N3 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N3 C133 H13G 109.5 . . ?
N3 C133 H13H 109.5 . . ?
N3 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
O15 C134 N4 125.0(8) . . ?
O15 C134 H134 117.5 . . ?
N4 C134 H134 117.5 . . ?
N4 C135 H13J 109.5 . . ?
N4 C135 H13K 109.5 . . ?
N4 C135 H13L 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
N4 C136 H13M 109.5 . . ?
N4 C136 H13N 109.5 . . ?
N4 C136 H13O 109.5 . . ?
H13M C136 H13N 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
O29 C137 N5 125.2(14) . . ?
O29 C137 H137 117.4 . . ?
N5 C137 H137 117.4 . . ?
N5 C138 H13P 109.5 . . ?
N5 C138 H13Q 109.5 . . ?
N5 C138 H13R 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
N5 C139 H13S 109.5 . . ?
N5 C139 H13T 109.5 . . ?
N5 C139 H13U 109.5 . . ?
H13S C139 H13T 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 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 O6 C16 C11 -177.6(6) . . . . ?
Ni1 O6 C16 C15 -1.1(11) . . . . ?
Ni1 O9 C26 C21 -3.4(11) . . . . ?
Ni1 O9 C26 C25 176.1(5) . . . . ?
Ni1 O31 C81 O32 -3.7(12) . . . . ?
Ni1 O31 C81 C84 174.4(5) . . . . ?
Ni1 O35 C106 O36 -15.3(14) . . . . ?
Ni1 O35 C106 C109 170.4(6) . . . . ?
Ni2 O3 C6 C1 148.6(6) . . . . ?
Ni2 O3 C6 C5 -35.9(11) . . . . ?
Ni2 O6 C16 C11 2.9(12) . . . . ?
Ni2 O6 C16 C15 179.4(5) . . . . ?
Ni2 O14 C131 N3 -178.5(7) . . . . ?
Ni2 O32 C81 O31 6.7(12) . . . . ?
Ni2 O32 C81 C84 -171.5(5) . . . . ?
Ni3 O9 C26 C21 -170.7(5) . . . . ?
Ni3 O9 C26 C25 8.8(11) . . . . ?
Ni3 O12 C36 C31 45.0(10) . . . . ?
Ni3 O12 C36 C35 -133.2(7) . . . . ?
Ni3 O15 C134 N4 167.0(7) . . . . ?
Ni3 O36 C106 O35 5.6(14) . . . . ?
Ni3 O36 C106 C109 -179.8(6) . . . . ?
Ni4 O21 C56 C51 173.6(6) . . . . ?
Ni4 O21 C56 C55 -5.9(13) . . . . ?
Ni4 O24 C66 C61 4.8(14) . . . . ?
Ni4 O24 C66 C65 -178.3(7) . . . . ?
Ni4 O33 C94 O34 3.0(14) . . . . ?
Ni4 O33 C94 C91 -176.8(6) . . . . ?
Ni4 O37 C119 O38 9.9(12) . . . . ?
Ni4 O37 C119 C116 -168.7(5) . . . . ?
Ni5 O18 C46 C41 158.8(7) . . . . ?
Ni5 O18 C46 C45 -24.9(13) . . . . ?
Ni5 O21 C56 C51 -6.0(13) . . . . ?
Ni5 O21 C56 C55 174.5(6) . . . . ?
Ni5 O30 C140 N6 -81.1(7) . . . . ?
Ni5 O38 C119 O37 -2.4(12) . . . . ?
Ni5 O38 C119 C116 176.2(5) . . . . ?
Ni6 O24 C66 C61 -172.7(7) . . . . ?
Ni6 O24 C66 C65 4.2(14) . . . . ?
Ni6 O27 C76 C71 37.1(15) . . . . ?
Ni6 O27 C76 C75 -145.9(8) . . . . ?
Ni6 O29 C137 N5 -162.2(8) . . . . ?
Ni6 O34 C94 O33 -12.8(14) . . . . ?
Ni6 O34 C94 C91 167.0(6) . . . . ?
S1 C1 C2 C3 179.8(9) . . . . ?
S1 C1 C6 O3 -10.5(11) . . . . ?
S1 C1 C6 C5 173.7(7) . . . . ?
S1 C35 C36 O12 5.7(12) . . . . ?
S1 C35 C36 C31 -172.7(7) . . . . ?
S2 C5 C6 O3 10.2(12) . . . . ?
S2 C5 C6 C1 -174.1(6) . . . . ?
S2 C11 C12 C13 -177.0(7) . . . . ?
S2 C11 C16 O6 -6.2(12) . . . . ?
S2 C11 C16 C15 177.2(6) . . . . ?
S3 C15 C16 O6 -4.1(10) . . . . ?
S3 C15 C16 C11 172.7(6) . . . . ?
S3 C21 C22 C23 179.7(8) . . . . ?
S3 C21 C26 O9 3.4(10) . . . . ?
S3 C21 C26 C25 -176.1(6) . . . . ?
S4 C25 C26 O9 4.1(11) . . . . ?
S4 C25 C26 C21 -176.3(6) . . . . ?
S4 C31 C32 C33 -175.9(8) . . . . ?
S4 C31 C36 O12 -8.0(11) . . . . ?
S4 C31 C36 C35 170.3(6) . . . . ?
S5 C41 C42 C43 -178.8(9) . . . . ?
S5 C41 C46 O18 -11.4(14) . . . . ?
S5 C41 C46 C45 172.1(7) . . . . ?
S5 C75 C76 O27 7.7(15) . . . . ?
S5 C75 C76 C71 -175.2(9) . . . . ?
S6 C45 C46 O18 6.0(13) . . . . ?
S6 C45 C46 C41 -177.5(7) . . . . ?
S6 C51 C52 C53 175.2(7) . . . . ?
S6 C51 C56 O21 2.9(12) . . . . ?
S6 C51 C56 C55 -177.6(6) . . . . ?
S7 C55 C56 O21 -0.2(13) . . . . ?
S7 C55 C56 C51 -179.8(6) . . . . ?
S7 C61 C62 C63 176.3(10) . . . . ?
S7 C61 C66 O24 -1.0(14) . . . . ?
S7 C61 C66 C65 -178.0(8) . . . . ?
S8 C65 C66 O24 2.2(15) . . . . ?
S8 C65 C66 C61 179.2(8) . . . . ?
S8 C71 C72 C73 -178.3(11) . . . . ?
S8 C71 C76 O27 -8.8(16) . . . . ?
S8 C71 C76 C75 174.0(8) . . . . ?
O1 S1 C1 C2 18.2(9) . . . . ?
O1 S1 C1 C6 -159.9(7) . . . . ?
O1 S1 C35 C34 -9.1(9) . . . . ?
O1 S1 C35 C36 170.7(7) . . . . ?
O2 S1 C1 C2 148.2(8) . . . . ?
O2 S1 C1 C6 -29.8(8) . . . . ?
O2 S1 C35 C34 -139.6(7) . . . . ?
O2 S1 C35 C36 40.2(8) . . . . ?
O4 S2 C5 C4 -144.1(7) . . . . ?
O4 S2 C5 C6 37.1(8) . . . . ?
O4 S2 C11 C12 154.0(6) . . . . ?
O4 S2 C11 C16 -21.8(8) . . . . ?
O5 S2 O4 Ni2 176.5(3) . . . . ?
O5 S2 C5 C4 -18.3(8) . . . . ?
O5 S2 C5 C6 162.9(7) . . . . ?
O5 S2 C11 C12 25.2(7) . . . . ?
O5 S2 C11 C16 -150.6(7) . . . . ?
O7 S3 C15 C14 -152.3(6) . . . . ?
O7 S3 C15 C16 32.9(7) . . . . ?
O7 S3 C21 C22 155.5(6) . . . . ?
O7 S3 C21 C26 -29.3(7) . . . . ?
O8 S3 O7 Ni1 179.3(4) . . . . ?
O8 S3 C15 C14 -24.2(7) . . . . ?
O8 S3 C15 C16 161.0(6) . . . . ?
O8 S3 C21 C22 26.9(8) . . . . ?
O8 S3 C21 C26 -158.0(6) . . . . ?
O10 S4 C25 C24 -155.6(6) . . . . ?
O10 S4 C25 C26 19.7(8) . . . . ?
O10 S4 C31 C32 133.0(7) . . . . ?
O10 S4 C31 C36 -44.8(8) . . . . ?
O11 S4 O10 Ni3 -176.5(3) . . . . ?
O11 S4 C25 C24 -28.6(7) . . . . ?
O11 S4 C25 C26 146.8(7) . . . . ?
O11 S4 C31 C32 7.8(8) . . . . ?
O11 S4 C31 C36 -170.0(7) . . . . ?
O16 S5 C41 C42 143.5(9) . . . . ?
O16 S5 C41 C46 -32.3(10) . . . . ?
O16 S5 C75 C74 -135.8(9) . . . . ?
O16 S5 C75 C76 40.0(10) . . . . ?
O17 S5 C41 C42 14.1(10) . . . . ?
O17 S5 C41 C46 -161.7(9) . . . . ?
O17 S5 C75 C74 -5.3(10) . . . . ?
O17 S5 C75 C76 170.4(8) . . . . ?
O19 S6 C45 C44 -147.6(7) . . . . ?
O19 S6 C45 C46 35.9(9) . . . . ?
O19 S6 C51 C52 157.7(6) . . . . ?
O19 S6 C51 C56 -27.2(8) . . . . ?
O20 S6 O19 Ni5 176.0(3) . . . . ?
O20 S6 C45 C44 -20.5(8) . . . . ?
O20 S6 C45 C46 163.0(8) . . . . ?
O20 S6 C51 C52 30.2(7) . . . . ?
O20 S6 C51 C56 -154.7(7) . . . . ?
O22 S7 C55 C54 -148.8(7) . . . . ?
O22 S7 C55 C56 32.5(9) . . . . ?
O22 S7 C61 C62 151.3(7) . . . . ?
O22 S7 C61 C66 -30.2(10) . . . . ?
O23 S7 O22 Ni4 179.5(4) . . . . ?
O23 S7 C55 C54 -20.7(9) . . . . ?
O23 S7 C55 C56 160.7(7) . . . . ?
O23 S7 C61 C62 23.0(9) . . . . ?
O23 S7 C61 C66 -158.4(8) . . . . ?
O25 S8 C65 C64 -159.5(9) . . . . ?
O25 S8 C65 C66 21.6(11) . . . . ?
O25 S8 C71 C72 136.1(10) . . . . ?
O25 S8 C71 C76 -38.8(12) . . . . ?
O26 S8 O25 Ni6 -173.5(5) . . . . ?
O26 S8 C65 C64 -32.1(10) . . . . ?
O26 S8 C65 C66 148.9(9) . . . . ?
O26 S8 C71 C72 8.4(12) . . . . ?
O26 S8 C71 C76 -166.4(10) . . . . ?
O30 C140 N6 C141 0.0 . . . . ?
O30 C140 N6 C142 -180.0 . . . . ?
O31 C81 C84 C83 9.4(12) . . . . ?
O31 C81 C84 C85 -174.7(8) . . . . ?
O32 C81 C84 C83 -172.3(7) . . . . ?
O32 C81 C84 C85 3.5(12) . . . . ?
O35 C106 C109 C108 2.3(14) . . . . ?
O35 C106 C109 C110 -170.2(9) . . . . ?
O36 C106 C109 C108 -172.6(8) . . . . ?
O36 C106 C109 C110 14.8(14) . . . . ?
N1 C88 C89 C90 179.0(10) . . . . ?
N1 C88 C93 C82 -0.4(11) . . . . ?
N1 C88 C93 C92 -177.7(8) . . . . ?
N1 C95 C101 C96 1.7(15) . . . . ?
N1 C95 C101 C100 -180.0(9) . . . . ?
N2 C113 C114 C115 -179.2(10) . . . . ?
N2 C113 C118 C107 -0.4(11) . . . . ?
N2 C113 C118 C117 -176.0(9) . . . . ?
N2 C120 C126 C121 107.1(11) . . . . ?
N2 C120 C126 C125 -79.0(12) . . . . ?
C1 S1 C35 C34 102.3(8) . . . . ?
C1 S1 C35 C36 -77.9(8) . . . . ?
C1 C2 C3 C4 5.3(17) . . . . ?
C1 C2 C3 C7 -171.1(10) . . . . ?
C2 C1 C6 O3 171.5(8) . . . . ?
C2 C1 C6 C5 -4.3(13) . . . . ?
C2 C3 C4 C5 -2.2(16) . . . . ?
C2 C3 C7 C8 56.1(14) . . . . ?
C2 C3 C7 C9 -63.8(15) . . . . ?
C2 C3 C7 C10 -179.1(11) . . . . ?
C3 C4 C5 S2 177.1(9) . . . . ?
C3 C4 C5 C6 -4.1(15) . . . . ?
C4 C3 C7 C8 -120.0(13) . . . . ?
C4 C3 C7 C9 120.1(12) . . . . ?
C4 C3 C7 C10 4.8(18) . . . . ?
C4 C5 C6 O3 -168.5(8) . . . . ?
C4 C5 C6 C1 7.2(13) . . . . ?
C5 S2 O4 Ni2 -63.4(5) . . . . ?
C5 S2 C11 C12 -91.1(7) . . . . ?
C5 S2 C11 C16 93.1(8) . . . . ?
C6 C1 C2 C3 -2.1(16) . . . . ?
C7 C3 C4 C5 174.0(10) . . . . ?
C11 S2 O4 Ni2 52.0(5) . . . . ?
C11 S2 C5 C4 98.9(8) . . . . ?
C11 S2 C5 C6 -79.9(8) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C11 C12 C13 C17 -178.4(8) . . . . ?
C12 C11 C16 O6 178.2(7) . . . . ?
C12 C11 C16 C15 1.6(12) . . . . ?
C12 C13 C14 C15 -0.5(12) . . . . ?
C12 C13 C17 C18 1.2(13) . . . . ?
C12 C13 C17 C19 -120.6(9) . . . . ?
C12 C13 C17 C20 120.7(9) . . . . ?
C13 C14 C15 S3 -173.6(7) . . . . ?
C13 C14 C15 C16 1.3(13) . . . . ?
C14 C13 C17 C18 -177.5(8) . . . . ?
C14 C13 C17 C19 60.7(11) . . . . ?
C14 C13 C17 C20 -58.0(11) . . . . ?
C14 C15 C16 O6 -178.5(7) . . . . ?
C14 C15 C16 C11 -1.7(11) . . . . ?
C15 S3 O7 Ni1 -57.2(5) . . . . ?
C15 S3 C21 C22 -86.7(7) . . . . ?
C15 S3 C21 C26 88.4(7) . . . . ?
C16 C11 C12 C13 -1.0(13) . . . . ?
C17 C13 C14 C15 178.3(8) . . . . ?
C21 S3 O7 Ni1 55.3(5) . . . . ?
C21 S3 C15 C14 89.0(6) . . . . ?
C21 S3 C15 C16 -85.8(7) . . . . ?
C21 C22 C23 C24 -4.9(14) . . . . ?
C21 C22 C23 C27 179.4(9) . . . . ?
C22 C21 C26 O9 178.4(8) . . . . ?
C22 C21 C26 C25 -1.1(11) . . . . ?
C22 C23 C24 C25 2.1(13) . . . . ?
C22 C23 C27 C28 54.4(15) . . . . ?
C22 C23 C27 C29 -57.5(14) . . . . ?
C22 C23 C27 C30 179.8(11) . . . . ?
C23 C24 C25 S4 176.4(7) . . . . ?
C23 C24 C25 C26 0.9(13) . . . . ?
C24 C23 C27 C28 -121.2(11) . . . . ?
C24 C23 C27 C29 126.9(10) . . . . ?
C24 C23 C27 C30 4.2(16) . . . . ?
C24 C25 C26 O9 179.1(7) . . . . ?
C24 C25 C26 C21 -1.4(11) . . . . ?
C25 S4 O10 Ni3 -53.8(4) . . . . ?
C25 S4 C31 C32 -110.2(8) . . . . ?
C25 S4 C31 C36 72.1(8) . . . . ?
C26 C21 C22 C23 4.6(14) . . . . ?
C27 C23 C24 C25 178.2(9) . . . . ?
C31 S4 O10 Ni3 63.5(5) . . . . ?
C31 S4 C25 C24 88.8(7) . . . . ?
C31 S4 C25 C26 -95.8(7) . . . . ?
C31 C32 C33 C34 4.0(16) . . . . ?
C31 C32 C33 C37 179.2(11) . . . . ?
C32 C31 C36 O12 174.4(8) . . . . ?
C32 C31 C36 C35 -7.3(13) . . . . ?
C32 C33 C34 C35 -3.8(16) . . . . ?
C32 C33 C37 C38 15.2(19) . . . . ?
C32 C33 C37 C39 -120.6(13) . . . . ?
C32 C33 C37 C40 124.1(12) . . . . ?
C33 C34 C35 S1 177.9(9) . . . . ?
C33 C34 C35 C36 -2.0(15) . . . . ?
C34 C33 C37 C38 -169.9(13) . . . . ?
C34 C33 C37 C39 54.4(18) . . . . ?
C34 C33 C37 C40 -60.9(15) . . . . ?
C34 C35 C36 O12 -174.5(8) . . . . ?
C34 C35 C36 C31 7.2(12) . . . . ?
C35 S1 C1 C2 -93.8(8) . . . . ?
C35 S1 C1 C6 88.2(8) . . . . ?
C36 C31 C32 C33 1.7(15) . . . . ?
C37 C33 C34 C35 -179.0(11) . . . . ?
C41 S5 C75 C74 105.4(9) . . . . ?
C41 S5 C75 C76 -78.8(9) . . . . ?
C41 C42 C43 C44 7.2(17) . . . . ?
C41 C42 C43 C47 -177.7(10) . . . . ?
C42 C41 C46 O18 172.9(9) . . . . ?
C42 C41 C46 C45 -3.6(15) . . . . ?
C42 C43 C44 C45 -4.5(15) . . . . ?
C42 C43 C47 C48 48.6(14) . . . . ?
C42 C43 C47 C49 -66.8(14) . . . . ?
C42 C43 C47 C50 169.6(11) . . . . ?
C43 C44 C45 S6 -178.9(7) . . . . ?
C43 C44 C45 C46 -2.4(14) . . . . ?
C44 C43 C47 C48 -136.4(10) . . . . ?
C44 C43 C47 C49 108.3(11) . . . . ?
C44 C43 C47 C50 -15.4(15) . . . . ?
C44 C45 C46 O18 -170.3(8) . . . . ?
C44 C45 C46 C41 6.2(14) . . . . ?
C45 S6 O19 Ni5 -61.5(5) . . . . ?
C45 S6 C51 C52 -86.0(7) . . . . ?
C45 S6 C51 C56 89.1(8) . . . . ?
C46 C41 C42 C43 -3.1(17) . . . . ?
C47 C43 C44 C45 -179.6(9) . . . . ?
C51 S6 O19 Ni5 53.9(5) . . . . ?
C51 S6 C45 C44 94.5(7) . . . . ?
C51 S6 C45 C46 -82.0(8) . . . . ?
C51 C52 C53 C54 4.0(13) . . . . ?
C51 C52 C53 C57 -179.8(8) . . . . ?
C52 C51 C56 O21 177.5(8) . . . . ?
C52 C51 C56 C55 -2.9(12) . . . . ?
C52 C53 C54 C55 -5.4(14) . . . . ?
C52 C53 C57 C58 21.9(13) . . . . ?
C52 C53 C57 C59 -95.7(10) . . . . ?
C52 C53 C57 C60 144.9(9) . . . . ?
C53 C54 C55 S7 -176.0(7) . . . . ?
C53 C54 C55 C56 2.6(15) . . . . ?
C54 C53 C57 C58 -162.2(9) . . . . ?
C54 C53 C57 C59 80.2(12) . . . . ?
C54 C53 C57 C60 -39.2(13) . . . . ?
C54 C55 C56 O21 -178.7(8) . . . . ?
C54 C55 C56 C51 1.7(13) . . . . ?
C55 S7 O22 Ni4 -57.7(6) . . . . ?
C55 S7 C61 C62 -90.1(8) . . . . ?
C55 S7 C61 C66 88.4(9) . . . . ?
C56 C51 C52 C53 0.1(13) . . . . ?
C57 C53 C54 C55 178.5(9) . . . . ?
C61 S7 O22 Ni4 56.2(6) . . . . ?
C61 S7 C55 C54 93.0(8) . . . . ?
C61 S7 C55 C56 -85.6(8) . . . . ?
C61 C62 C63 C64 3.5(19) . . . . ?
C61 C62 C63 C67 -174.4(13) . . . . ?
C62 C61 C66 O24 177.4(9) . . . . ?
C62 C61 C66 C65 0.3(16) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C62 C63 C67 C68 11(2) . . . . ?
C62 C63 C67 C69 -129(2) . . . . ?
C62 C63 C67 C70 121.9(18) . . . . ?
C63 C64 C65 S8 -177.8(11) . . . . ?
C63 C64 C65 C66 1.2(19) . . . . ?
C64 C63 C67 C68 -166.9(14) . . . . ?
C64 C63 C67 C69 53(2) . . . . ?
C64 C63 C67 C70 -56(2) . . . . ?
C64 C65 C66 O24 -176.8(10) . . . . ?
C64 C65 C66 C61 0.3(15) . . . . ?
C65 S8 O25 Ni6 -51.6(7) . . . . ?
C65 S8 C71 C72 -106.9(10) . . . . ?
C65 S8 C71 C76 78.2(11) . . . . ?
C66 C61 C62 C63 -2.3(18) . . . . ?
C67 C63 C64 C65 175.0(13) . . . . ?
C71 S8 O25 Ni6 62.3(6) . . . . ?
C71 S8 C65 C64 85.8(10) . . . . ?
C71 S8 C65 C66 -93.1(10) . . . . ?
C71 C72 C73 C74 8(2) . . . . ?
C71 C72 C73 C77 -169.3(12) . . . . ?
C72 C71 C76 O27 176.8(11) . . . . ?
C72 C71 C76 C75 -0.4(18) . . . . ?
C72 C73 C74 C75 -8(2) . . . . ?
C72 C73 C77 C78 -34.7(19) . . . . ?
C72 C73 C77 C79 89.7(16) . . . . ?
C72 C73 C77 C80 -154.5(13) . . . . ?
C73 C74 C75 S5 179.6(11) . . . . ?
C73 C74 C75 C76 4.0(19) . . . . ?
C74 C73 C77 C78 148.7(16) . . . . ?
C74 C73 C77 C79 -87.0(18) . . . . ?
C74 C73 C77 C80 28.8(19) . . . . ?
C74 C75 C76 O27 -176.9(10) . . . . ?
C74 C75 C76 C71 0.3(17) . . . . ?
C75 S5 C41 C42 -97.4(9) . . . . ?
C75 S5 C41 C46 86.8(9) . . . . ?
C76 C71 C72 C73 -4(2) . . . . ?
C77 C73 C74 C75 168.8(12) . . . . ?
C81 C84 C85 C86 -179.2(9) . . . . ?
C82 C83 C84 C81 178.8(8) . . . . ?
C82 C83 C84 C85 2.9(13) . . . . ?
C83 C82 C87 N1 -179.0(9) . . . . ?
C83 C82 C87 C86 1.6(15) . . . . ?
C83 C82 C93 C88 177.9(10) . . . . ?
C83 C82 C93 C92 -5.2(18) . . . . ?
C83 C84 C85 C86 -3.4(14) . . . . ?
C84 C85 C86 C87 2.8(15) . . . . ?
C85 C86 C87 N1 178.8(10) . . . . ?
C85 C86 C87 C82 -1.8(14) . . . . ?
C87 N1 C88 C89 179.2(10) . . . . ?
C87 N1 C88 C93 -0.6(12) . . . . ?
C87 N1 C95 C101 -83.5(13) . . . . ?
C87 C82 C83 C84 -2.0(13) . . . . ?
C87 C82 C93 C88 1.3(11) . . . . ?
C87 C82 C93 C92 178.1(10) . . . . ?
C88 N1 C87 C82 1.5(11) . . . . ?
C88 N1 C87 C86 -179.1(10) . . . . ?
C88 N1 C95 C101 84.4(12) . . . . ?
C88 C89 C90 C91 -1.0(15) . . . . ?
C89 C88 C93 C82 179.7(9) . . . . ?
C89 C88 C93 C92 2.5(15) . . . . ?
C89 C90 C91 C92 1.9(16) . . . . ?
C89 C90 C91 C94 -176.1(9) . . . . ?
C90 C91 C92 C93 -0.6(14) . . . . ?
C90 C91 C94 O33 173.6(9) . . . . ?
C90 C91 C94 O34 -6.2(14) . . . . ?
C91 C92 C93 C82 -178.0(10) . . . . ?
C91 C92 C93 C88 -1.5(14) . . . . ?
C92 C91 C94 O33 -4.3(14) . . . . ?
C92 C91 C94 O34 175.8(9) . . . . ?
C93 C82 C83 C84 -178.3(9) . . . . ?
C93 C82 C87 N1 -1.7(11) . . . . ?
C93 C82 C87 C86 178.8(9) . . . . ?
C93 C88 C89 C90 -1.2(15) . . . . ?
C94 C91 C92 C93 177.4(8) . . . . ?
C95 N1 C87 C82 171.4(9) . . . . ?
C95 N1 C87 C86 -9.2(17) . . . . ?
C95 N1 C88 C89 9.6(17) . . . . ?
C95 N1 C88 C93 -170.2(10) . . . . ?
C96 C97 C98 C99 -3(2) . . . . ?
C96 C97 C98 C102 177.6(13) . . . . ?
C97 C96 C101 C95 178.5(12) . . . . ?
C97 C96 C101 C100 0.2(19) . . . . ?
C97 C98 C99 C100 1(2) . . . . ?
C97 C98 C102 C103 -20.3(19) . . . . ?
C97 C98 C102 C104 98.4(17) . . . . ?
C97 C98 C102 C105 -138.7(15) . . . . ?
C98 C99 C100 C101 1.5(19) . . . . ?
C99 C98 C102 C103 160.3(15) . . . . ?
C99 C98 C102 C104 -81.0(17) . . . . ?
C99 C98 C102 C105 42(2) . . . . ?
C99 C100 C101 C95 179.6(10) . . . . ?
C99 C100 C101 C96 -2.1(17) . . . . ?
C101 C96 C97 C98 2(2) . . . . ?
C102 C98 C99 C100 -179.5(12) . . . . ?
C106 C109 C110 C111 178.3(10) . . . . ?
C107 C108 C109 C106 -178.4(9) . . . . ?
C107 C108 C109 C110 -5.8(15) . . . . ?
C108 C107 C112 N2 -179.6(9) . . . . ?
C108 C107 C112 C111 -2.1(16) . . . . ?
C108 C107 C118 C113 179.8(11) . . . . ?
C108 C107 C118 C117 -5(2) . . . . ?
C108 C109 C110 C111 5.8(16) . . . . ?
C109 C110 C111 C112 -3.8(16) . . . . ?
C110 C111 C112 N2 178.9(11) . . . . ?
C110 C111 C112 C107 2.0(16) . . . . ?
C112 N2 C113 C114 179.0(11) . . . . ?
C112 N2 C113 C118 0.4(11) . . . . ?
C112 N2 C120 C126 90.1(11) . . . . ?
C112 C107 C108 C109 4.0(15) . . . . ?
C112 C107 C118 C113 0.3(11) . . . . ?
C112 C107 C118 C117 175.1(11) . . . . ?
C113 N2 C112 C107 -0.2(12) . . . . ?
C113 N2 C112 C111 -177.3(11) . . . . ?
C113 N2 C120 C126 -82.0(11) . . . . ?
C113 C114 C115 C116 -3.1(15) . . . . ?
C114 C113 C118 C107 -179.3(9) . . . . ?
C114 C113 C118 C117 5.1(15) . . . . ?
C114 C115 C116 C117 2.4(14) . . . . ?
C114 C115 C116 C119 -178.4(8) . . . . ?
C115 C116 C117 C118 2.0(13) . . . . ?
C115 C116 C119 O37 173.6(8) . . . . ?
C115 C116 C119 O38 -5.1(12) . . . . ?
C116 C117 C118 C107 -179.9(10) . . . . ?
C116 C117 C118 C113 -5.7(14) . . . . ?
C117 C116 C119 O37 -7.1(12) . . . . ?
C117 C116 C119 O38 174.1(8) . . . . ?
C118 C107 C108 C109 -175.4(10) . . . . ?
C118 C107 C112 N2 -0.1(12) . . . . ?
C118 C107 C112 C111 177.4(9) . . . . ?
C118 C113 C114 C115 -0.7(15) . . . . ?
C119 C116 C117 C118 -177.3(8) . . . . ?
C120 N2 C112 C107 -173.2(9) . . . . ?
C120 N2 C112 C111 9.7(18) . . . . ?
C120 N2 C113 C114 -7.8(18) . . . . ?
C120 N2 C113 C118 173.6(9) . . . . ?
C121 C122 C123 C124 -5(2) . . . . ?
C121 C122 C123 C127 -179.5(14) . . . . ?
C122 C121 C126 C120 176.4(11) . . . . ?
C122 C121 C126 C125 2.5(19) . . . . ?
C122 C123 C124 C125 -2(2) . . . . ?
C122 C123 C127 C128 -3(3) . . . . ?
C122 C123 C127 C129 114.2(16) . . . . ?
C122 C123 C127 C130 -135.4(16) . . . . ?
C123 C124 C125 C126 9(2) . . . . ?
C124 C123 C127 C128 -177.1(17) . . . . ?
C124 C123 C127 C129 -60(2) . . . . ?
C124 C123 C127 C130 50(2) . . . . ?
C124 C125 C126 C120 177.3(11) . . . . ?
C124 C125 C126 C121 -8.9(19) . . . . ?
C126 C121 C122 C123 5(2) . . . . ?
C127 C123 C124 C125 172.6(16) . . . . ?
C132 N3 C131 O14 0.3(16) . . . . ?
C133 N3 C131 O14 -176.6(10) . . . . ?
C135 N4 C134 O15 -8.2(15) . . . . ?
C136 N4 C134 O15 -179.8(8) . . . . ?
C138 N5 C137 O29 6.7(17) . . . . ?
C139 N5 C137 O29 -179.3(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 5317 electrons were 
found in a volume of 19502Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[C3H7NO] per Asymmetric Unit 
which account for 5120 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.624 -0.854 -0.201 19501.9 5317.4 '128 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_eric523
_database_code_depnum_ccdc_archive 'CCDC 2181535'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 Fe N2 O15 S4, 1[C3H7NO], 2[C2H6O]'
_chemical_formula_sum            'C55 H83 Fe N3 O18 S4'
_chemical_formula_weight         1258.33
_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'
Fe Fe -1.1336 3.1974 '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'

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

_cell_length_a                   16.457(4)
_cell_length_b                   16.110(4)
_cell_length_c                   23.679(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.337(12)
_cell_angle_gamma                90
_cell_volume                     6211(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52371
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      44.998
_cell_measurement_theta_min      2.714
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.3980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1564 before and 0.1149 after correction.
The Ratio of minimum to maximum transmission is 0.5307.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0900
-1.00 1.00 0.00 0.1290
2.00 2.00 -1.00 0.0900
-2.00 -2.00 1.00 0.1130
0.00 0.00 -1.00 0.0170
0.00 0.00 1.00 0.0290

_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52371
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        44.998
_diffrn_reflns_theta_max         44.998
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4442
_reflns_number_total             4556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     680
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1494
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.5000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4642
_refine_ls_wR_factor_ref         0.4707
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(Fe1) = Uanis(Fe1A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(Fe1A)=1-FVAR(1)
 Sof(Fe1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32), C34(H34),
 C41(H41), C44(H44)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
5.d Idealised tetrahedral OH refined as rotating group:
 O15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06614(17) 0.69378(17) 0.17379(18) 0.0415(13) Uani 1 1 d . U . . .
S2 S 0.05461(17) 0.35014(18) 0.15583(17) 0.0438(13) Uani 1 1 d . U . . .
S3 S 0.39660(18) 0.33318(18) 0.17140(18) 0.0443(14) Uani 1 1 d . U . . .
S4 S 0.40044(19) 0.67647(19) 0.16129(17) 0.0479(14) Uani 1 1 d . U . . .
O1 O 0.0514(5) 0.6943(4) 0.1160(5) 0.048(2) Uani 1 1 d . U . . .
O2 O 0.0210(5) 0.7528(4) 0.2019(3) 0.048(2) Uani 1 1 d . U . . .
O3 O 0.1037(4) 0.5233(4) 0.1237(4) 0.050(2) Uani 1 1 d . U . . .
O4 O 0.0533(4) 0.3604(4) 0.0981(4) 0.047(2) Uani 1 1 d . U . . .
O5 O -0.0009(5) 0.2919(4) 0.1746(3) 0.044(2) Uani 1 1 d . U . . .
O6 O 0.2224(5) 0.3868(5) 0.1173(4) 0.059(2) Uani 1 1 d . U . . .
O7 O 0.3824(5) 0.3310(5) 0.1112(5) 0.050(2) Uani 1 1 d . U . . .
O8 O 0.4537(5) 0.2726(5) 0.2014(4) 0.055(2) Uani 1 1 d . U . . .
O9 O 0.3384(5) 0.5007(4) 0.1276(4) 0.051(2) Uani 1 1 d . U . . .
O10 O 0.3767(5) 0.6694(4) 0.1010(4) 0.045(2) Uani 1 1 d . U . . .
O11 O 0.4624(4) 0.7348(4) 0.1763(4) 0.050(2) Uani 1 1 d . U . . .
O12 O 0.2167(5) 0.6323(5) 0.1246(4) 0.051(2) Uani 1 1 d . U . . .
C1 C 0.0442(7) 0.5965(7) 0.1954(6) 0.043(3) Uani 1 1 d . U . . .
C2 C 0.0104(7) 0.5880(7) 0.2482(6) 0.049(3) Uani 1 1 d . U . . .
H2 H 0.005161 0.636908 0.269743 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0150(8) 0.5138(8) 0.2696(6) 0.056(3) Uani 1 1 d . U . . .
C4 C -0.0022(7) 0.4463(7) 0.2385(6) 0.044(3) Uani 1 1 d . U . . .
H4 H -0.021035 0.394604 0.251002 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0355(7) 0.4451(7) 0.1904(5) 0.040(2) Uani 1 1 d . U . . .
C6 C 0.0597(7) 0.5265(7) 0.1691(6) 0.043(3) Uani 1 1 d . U . . .
C7 C -0.0477(10) 0.5070(9) 0.3257(7) 0.069(4) Uiso 1 1 d . U . . .
C8 C -0.0742(11) 0.5904(10) 0.3460(8) 0.088(5) Uiso 1 1 d . U . . .
H8A H -0.112094 0.582024 0.373867 0.132 Uiso 1 1 calc R U . . .
H8B H -0.101818 0.621988 0.313433 0.132 Uiso 1 1 calc R U . . .
H8C H -0.025869 0.621104 0.363979 0.132 Uiso 1 1 calc R U . . .
C9 C 0.0145(13) 0.4576(14) 0.3672(9) 0.115(6) Uiso 1 1 d . U . . .
H9A H 0.068348 0.459533 0.354211 0.172 Uiso 1 1 calc R U . . .
H9B H -0.003750 0.399823 0.368378 0.172 Uiso 1 1 calc R U . . .
H9C H 0.018510 0.481969 0.405404 0.172 Uiso 1 1 calc R U . . .
C10 C -0.1211(10) 0.4485(10) 0.3175(7) 0.079(4) Uiso 1 1 d . U . . .
H10A H -0.134354 0.431454 0.354819 0.118 Uiso 1 1 calc R U . . .
H10B H -0.107761 0.399317 0.296218 0.118 Uiso 1 1 calc R U . . .
H10C H -0.168498 0.476922 0.296065 0.118 Uiso 1 1 calc R U . . .
C11 C 0.1579(8) 0.3252(7) 0.1909(6) 0.050(3) Uani 1 1 d . U . . .
C12 C 0.1610(8) 0.2839(8) 0.2444(6) 0.056(3) Uani 1 1 d . U . . .
H12 H 0.111619 0.268963 0.258152 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2318(7) 0.2666(7) 0.2745(5) 0.050(3) Uani 1 1 d . U . . .
C14 C 0.3042(8) 0.2835(7) 0.2492(6) 0.050(3) Uani 1 1 d . U . . .
H14 H 0.355950 0.267774 0.269473 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3024(7) 0.3204(6) 0.1983(6) 0.044(3) Uani 1 1 d . U . . .
C16 C 0.2276(7) 0.3467(7) 0.1677(6) 0.045(3) Uani 1 1 d . U . . .
C17 C 0.2370(8) 0.2216(8) 0.3343(6) 0.053(3) Uiso 1 1 d . U . . .
C18 C 0.1827(11) 0.2773(11) 0.3703(8) 0.093(5) Uiso 1 1 d . U . . .
H18A H 0.211221 0.283492 0.409426 0.139 Uiso 1 1 calc R U . . .
H18B H 0.129489 0.250402 0.371154 0.139 Uiso 1 1 calc R U . . .
H18C H 0.174149 0.332119 0.352555 0.139 Uiso 1 1 calc R U . . .
C19 C 0.1968(11) 0.1381(10) 0.3235(7) 0.083(5) Uiso 1 1 d . U . . .
H19A H 0.145338 0.144457 0.297323 0.125 Uiso 1 1 calc R U . . .
H19B H 0.185196 0.114663 0.359698 0.125 Uiso 1 1 calc R U . . .
H19C H 0.233678 0.100918 0.306542 0.125 Uiso 1 1 calc R U . . .
C20 C 0.3231(12) 0.2190(12) 0.3672(8) 0.103(6) Uiso 1 1 d . U . . .
H20A H 0.356653 0.180085 0.348726 0.155 Uiso 1 1 calc R U . . .
H20B H 0.320722 0.200648 0.406436 0.155 Uiso 1 1 calc R U . . .
H20C H 0.347541 0.274498 0.367869 0.155 Uiso 1 1 calc R U . . .
C21 C 0.4338(7) 0.4345(7) 0.1933(6) 0.046(3) Uani 1 1 d . U . . .
C22 C 0.4921(7) 0.4331(7) 0.2405(6) 0.049(3) Uani 1 1 d . U . . .
H22 H 0.508263 0.381684 0.258324 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5293(7) 0.5091(7) 0.2636(6) 0.048(3) Uani 1 1 d . U . . .
C24 C 0.4954(7) 0.5783(7) 0.2333(6) 0.046(3) Uani 1 1 d . U . . .
H24 H 0.519582 0.630240 0.244907 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4344(8) 0.5808(7) 0.1909(6) 0.049(3) Uani 1 1 d . U . . .
C26 C 0.3981(8) 0.4997(7) 0.1666(6) 0.050(3) Uani 1 1 d . U . . .
C27 C 0.5942(9) 0.5135(8) 0.3150(6) 0.062(3) Uiso 1 1 d . U . . .
C28 C 0.6324(10) 0.4341(10) 0.3324(7) 0.079(4) Uiso 1 1 d . U . . .
H28A H 0.589606 0.392364 0.334579 0.118 Uiso 1 1 calc R U . . .
H28B H 0.665860 0.440043 0.369940 0.118 Uiso 1 1 calc R U . . .
H28C H 0.667316 0.416512 0.304432 0.118 Uiso 1 1 calc R U . . .
C29 C 0.6644(8) 0.5693(8) 0.3005(6) 0.058(4) Uiso 1 1 d . U . . .
H29A H 0.686150 0.546667 0.267330 0.087 Uiso 1 1 calc R U . . .
H29B H 0.708319 0.571250 0.333248 0.087 Uiso 1 1 calc R U . . .
H29C H 0.643514 0.625537 0.291822 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5573(10) 0.5593(11) 0.3632(7) 0.081(4) Uiso 1 1 d . U . . .
H30A H 0.546618 0.617378 0.352232 0.121 Uiso 1 1 calc R U . . .
H30B H 0.596342 0.556963 0.398583 0.121 Uiso 1 1 calc R U . . .
H30C H 0.505824 0.532425 0.369100 0.121 Uiso 1 1 calc R U . . .
C31 C 0.3130(7) 0.7028(7) 0.1931(5) 0.041(3) Uani 1 1 d . U . . .
C32 C 0.3302(7) 0.7405(7) 0.2471(5) 0.047(3) Uani 1 1 d . U . . .
H32 H 0.385469 0.750429 0.263611 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2671(7) 0.7629(7) 0.2758(6) 0.049(3) Uani 1 1 d . U . . .
C34 C 0.1855(7) 0.7487(7) 0.2483(5) 0.047(3) Uani 1 1 d . U . . .
H34 H 0.140543 0.767354 0.265983 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1710(7) 0.7107(7) 0.1990(6) 0.047(3) Uani 1 1 d . U . . .
C36 C 0.2347(7) 0.6815(7) 0.1710(5) 0.044(3) Uani 1 1 d . U . . .
C37 C 0.2883(8) 0.7990(8) 0.3399(6) 0.057(3) Uiso 1 1 d . U . . .
C38 C 0.3747(12) 0.8040(12) 0.3628(9) 0.102(5) Uiso 1 1 d . U . . .
H38A H 0.400275 0.749516 0.360034 0.153 Uiso 1 1 calc R U . . .
H38B H 0.380624 0.821055 0.402955 0.153 Uiso 1 1 calc R U . . .
H38C H 0.401579 0.844784 0.341039 0.153 Uiso 1 1 calc R U . . .
C39 C 0.2415(11) 0.8810(11) 0.3436(7) 0.087(5) Uiso 1 1 d . U . . .
H39A H 0.275812 0.919894 0.368453 0.131 Uiso 1 1 calc R U . . .
H39B H 0.190631 0.870346 0.359308 0.131 Uiso 1 1 calc R U . . .
H39C H 0.228347 0.905097 0.305350 0.131 Uiso 1 1 calc R U . . .
C40 C 0.2518(11) 0.7397(12) 0.3792(8) 0.097(5) Uiso 1 1 d . U . . .
H40A H 0.205535 0.766508 0.393645 0.145 Uiso 1 1 calc R U . . .
H40B H 0.293762 0.724646 0.411241 0.145 Uiso 1 1 calc R U . . .
H40C H 0.232535 0.689505 0.357916 0.145 Uiso 1 1 calc R U . . .
Fe1 Fe 0.27972(12) 0.58231(12) 0.06322(9) 0.0534(13) Uani 0.962(5) 1 d . . P A
1
O13 O 0.3480(6) 0.5335(6) 0.0029(4) 0.068(3) Uiso 1 1 d . U . A 1
O14 O 0.2266(6) 0.6736(6) 0.0084(5) 0.083(3) Uiso 1 1 d . U . A 1
O15 O 0.1826(6) 0.4997(6) 0.0307(4) 0.065(3) Uiso 1 1 d . U . A 1
H15 H 0.176266 0.465105 0.056197 0.097 Uiso 1 1 calc R U . A 1
C47 C 0.1674(9) 0.4622(10) -0.0216(6) 0.071(3) Uiso 1 1 d . U . A 1
H47A H 0.190764 0.497314 -0.049605 0.086 Uiso 1 1 calc R U . A 1
H47B H 0.196808 0.408440 -0.019476 0.086 Uiso 1 1 calc R U . A 1
C48 C 0.0870(12) 0.4481(13) -0.0416(9) 0.106(6) Uiso 1 1 d . U . A 1
H48A H 0.082112 0.398124 -0.065451 0.158 Uiso 1 1 calc R U . A 1
H48B H 0.064449 0.495756 -0.064398 0.158 Uiso 1 1 calc R U . A 1
H48C H 0.056544 0.440260 -0.009403 0.158 Uiso 1 1 calc R U . A 1
N1 N 0.4267(7) 0.4312(7) -0.0327(5) 0.066(3) Uiso 1 1 d . U . A 1
N2 N 0.1345(10) 0.7737(10) 0.0070(7) 0.102(4) Uiso 1 1 d . U . A 1
C41 C 0.3861(9) 0.4627(10) 0.0117(7) 0.075(4) Uiso 1 1 d . U . A 1
H41 H 0.386713 0.433397 0.046580 0.090 Uiso 1 1 calc R U . A 1
C42 C 0.4365(10) 0.4754(10) -0.0845(7) 0.078(4) Uiso 1 1 d . U . A 1
H42A H 0.382550 0.492620 -0.104043 0.117 Uiso 1 1 calc R U . A 1
H42B H 0.462882 0.439043 -0.109642 0.117 Uiso 1 1 calc R U . A 1
H42C H 0.470838 0.524600 -0.074935 0.117 Uiso 1 1 calc R U . A 1
C43 C 0.4669(9) 0.3539(8) -0.0220(6) 0.063(4) Uiso 1 1 d . U . A 1
H43A H 0.524691 0.363319 -0.006551 0.094 Uiso 1 1 calc R U . A 1
H43B H 0.463585 0.322490 -0.057770 0.094 Uiso 1 1 calc R U . A 1
H43C H 0.440361 0.322265 0.005561 0.094 Uiso 1 1 calc R U . A 1
C44 C 0.1496(12) 0.6983(11) -0.0038(8) 0.090(4) Uiso 1 1 d . U . A 1
H44 H 0.107410 0.661520 -0.019865 0.108 Uiso 1 1 calc R U . A 1
C45 C 0.1922(18) 0.8325(19) 0.0421(13) 0.163(9) Uiso 1 1 d . U . A 1
H45A H 0.171073 0.845420 0.077663 0.244 Uiso 1 1 calc R U . A 1
H45B H 0.196821 0.883846 0.020502 0.244 Uiso 1 1 calc R U . A 1
H45C H 0.246501 0.806670 0.050879 0.244 Uiso 1 1 calc R U . A 1
C46 C 0.0486(14) 0.7984(14) -0.0054(9) 0.123(7) Uiso 1 1 d . U . A 1
H46A H 0.041941 0.838983 -0.036595 0.184 Uiso 1 1 calc R U . A 1
H46B H 0.031405 0.823283 0.028685 0.184 Uiso 1 1 calc R U . A 1
H46C H 0.014703 0.749491 -0.016762 0.184 Uiso 1 1 calc R U . A 1
Fe1A Fe 0.133(3) 0.443(3) 0.054(2) 0.0534(13) Uani 0.038(5) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.355(10) . ?
S1 O2 1.428(8) . ?
S1 C1 1.703(12) . ?
S1 C35 1.764(13) . ?
S2 O4 1.374(10) . ?
S2 O5 1.425(8) . ?
S2 C5 1.784(12) . ?
S2 C11 1.825(13) . ?
S3 O7 1.410(10) . ?
S3 O8 1.464(9) . ?
S3 C15 1.772(13) . ?
S3 C21 1.793(12) . ?
S4 O10 1.430(9) . ?
S4 O11 1.394(8) . ?
S4 C25 1.751(12) . ?
S4 C31 1.770(12) . ?
O3 C6 1.381(15) . ?
O3 Fe1A 2.21(5) . ?
O4 Fe1A 2.23(6) . ?
O6 C16 1.348(15) . ?
O6 Fe1A 2.13(5) . ?
O9 C26 1.247(15) . ?
O9 Fe1 2.135(9) . ?
O10 Fe1 2.213(8) . ?
O12 C36 1.353(15) . ?
O12 Fe1 2.067(8) . ?
C1 C2 1.446(18) . ?
C1 C6 1.331(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(17) . ?
C3 C4 1.348(18) . ?
C3 C7 1.51(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(17) . ?
C5 C6 1.481(17) . ?
C7 C8 1.51(2) . ?
C7 C9 1.53(3) . ?
C7 C10 1.52(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.425(19) . ?
C11 C16 1.387(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.305(18) . ?
C13 C14 1.435(19) . ?
C13 C17 1.58(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.339(18) . ?
C15 C16 1.401(17) . ?
C17 C18 1.60(2) . ?
C17 C19 1.50(2) . ?
C17 C20 1.51(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.364(18) . ?
C21 C26 1.319(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.441(18) . ?
C23 C24 1.397(17) . ?
C23 C27 1.50(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.314(18) . ?
C25 C26 1.514(18) . ?
C27 C28 1.46(2) . ?
C27 C29 1.54(2) . ?
C27 C30 1.55(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(17) . ?
C31 C36 1.362(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(17) . ?
C33 C34 1.424(18) . ?
C33 C37 1.62(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.308(17) . ?
C35 C36 1.401(17) . ?
C37 C38 1.45(2) . ?
C37 C39 1.54(2) . ?
C37 C40 1.52(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Fe1 O13 2.094(9) . ?
Fe1 O14 2.070(11) . ?
Fe1 O15 2.136(9) . ?
O13 C41 1.303(17) . ?
O14 C44 1.32(2) . ?
O15 H15 0.8400 . ?
O15 C47 1.368(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.36(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N1 C41 1.42(2) . ?
N1 C42 1.448(19) . ?
N1 C43 1.416(17) . ?
N2 C44 1.27(2) . ?
N2 C45 1.50(3) . ?
N2 C46 1.46(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O1 S1 O2 115.9(5) . . ?
O1 S1 C1 107.1(5) . . ?
O1 S1 C35 111.4(6) . . ?
O2 S1 C1 109.0(5) . . ?
O2 S1 C35 106.8(5) . . ?
C1 S1 C35 106.2(6) . . ?
O4 S2 O5 118.2(5) . . ?
O4 S2 C5 112.0(5) . . ?
O4 S2 C11 111.0(6) . . ?
O5 S2 C5 104.9(5) . . ?
O5 S2 C11 108.0(5) . . ?
C5 S2 C11 101.2(5) . . ?
O7 S3 O8 118.3(5) . . ?
O7 S3 C15 109.6(6) . . ?
O7 S3 C21 108.3(6) . . ?
O8 S3 C15 106.3(5) . . ?
O8 S3 C21 107.4(6) . . ?
C15 S3 C21 106.4(5) . . ?
O10 S4 C25 110.8(6) . . ?
O10 S4 C31 108.9(5) . . ?
O11 S4 O10 113.1(5) . . ?
O11 S4 C25 108.2(6) . . ?
O11 S4 C31 109.9(5) . . ?
C25 S4 C31 105.8(6) . . ?
C6 O3 Fe1A 143.1(16) . . ?
S2 O4 Fe1A 127.6(15) . . ?
C16 O6 Fe1A 140.4(16) . . ?
C26 O9 Fe1 139.7(7) . . ?
S4 O10 Fe1 122.1(5) . . ?
C36 O12 Fe1 136.5(7) . . ?
C2 C1 S1 118.1(9) . . ?
C6 C1 S1 125.2(10) . . ?
C6 C1 C2 116.6(11) . . ?
C1 C2 H2 117.5 . . ?
C3 C2 C1 124.9(11) . . ?
C3 C2 H2 117.5 . . ?
C2 C3 C7 123.4(11) . . ?
C4 C3 C2 114.6(12) . . ?
C4 C3 C7 121.9(12) . . ?
C3 C4 H4 116.9 . . ?
C3 C4 C5 126.2(12) . . ?
C5 C4 H4 116.9 . . ?
C4 C5 S2 121.6(9) . . ?
C4 C5 C6 116.5(10) . . ?
C6 C5 S2 121.9(9) . . ?
O3 C6 C5 115.5(10) . . ?
C1 C6 O3 123.5(10) . . ?
C1 C6 C5 120.8(12) . . ?
C3 C7 C8 111.9(12) . . ?
C3 C7 C9 108.1(14) . . ?
C3 C7 C10 108.1(12) . . ?
C8 C7 C9 117.0(15) . . ?
C8 C7 C10 109.3(13) . . ?
C10 C7 C9 101.8(14) . . ?
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 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 114.8(9) . . ?
C16 C11 S2 122.3(10) . . ?
C16 C11 C12 122.9(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(13) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 117.4(12) . . ?
C12 C13 C17 121.0(12) . . ?
C14 C13 C17 121.4(10) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.3(11) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 S3 118.0(9) . . ?
C14 C15 C16 120.2(12) . . ?
C16 C15 S3 121.8(10) . . ?
O6 C16 C11 121.4(11) . . ?
O6 C16 C15 122.8(11) . . ?
C11 C16 C15 115.7(12) . . ?
C13 C17 C18 105.1(11) . . ?
C19 C17 C13 107.0(11) . . ?
C19 C17 C18 109.0(12) . . ?
C19 C17 C20 114.7(13) . . ?
C20 C17 C13 113.5(12) . . ?
C20 C17 C18 107.1(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S3 113.1(9) . . ?
C26 C21 S3 118.5(10) . . ?
C26 C21 C22 128.1(12) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(11) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C27 124.2(11) . . ?
C24 C23 C22 111.5(11) . . ?
C24 C23 C27 124.3(11) . . ?
C23 C24 H24 115.8 . . ?
C25 C24 C23 128.4(11) . . ?
C25 C24 H24 115.8 . . ?
C24 C25 S4 119.8(9) . . ?
C24 C25 C26 118.7(11) . . ?
C26 C25 S4 121.5(10) . . ?
O9 C26 C21 127.8(11) . . ?
O9 C26 C25 119.7(10) . . ?
C21 C26 C25 112.4(12) . . ?
C23 C27 C29 108.4(11) . . ?
C23 C27 C30 108.1(12) . . ?
C28 C27 C23 114.5(12) . . ?
C28 C27 C29 105.5(12) . . ?
C28 C27 C30 114.0(13) . . ?
C29 C27 C30 105.8(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S4 114.9(9) . . ?
C36 C31 S4 123.9(10) . . ?
C36 C31 C32 120.9(10) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(11) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 117.6(11) . . ?
C32 C33 C37 119.0(11) . . ?
C34 C33 C37 123.3(10) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(11) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 S1 114.6(9) . . ?
C34 C35 C36 121.9(11) . . ?
C36 C35 S1 123.4(10) . . ?
O12 C36 C31 123.0(10) . . ?
O12 C36 C35 119.3(10) . . ?
C31 C36 C35 117.6(11) . . ?
C38 C37 C33 116.0(12) . . ?
C38 C37 C39 113.8(14) . . ?
C38 C37 C40 105.1(13) . . ?
C39 C37 C33 108.7(11) . . ?
C40 C37 C33 107.3(11) . . ?
C40 C37 C39 105.1(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 Fe1 O10 82.9(3) . . ?
O9 Fe1 O15 96.4(3) . . ?
O12 Fe1 O9 87.7(3) . . ?
O12 Fe1 O10 82.8(3) . . ?
O12 Fe1 O13 177.7(3) . . ?
O12 Fe1 O14 87.4(4) . . ?
O12 Fe1 O15 94.1(4) . . ?
O13 Fe1 O9 91.4(3) . . ?
O13 Fe1 O10 95.0(3) . . ?
O13 Fe1 O15 88.1(4) . . ?
O14 Fe1 O9 172.6(4) . . ?
O14 Fe1 O10 91.0(4) . . ?
O14 Fe1 O13 93.3(4) . . ?
O14 Fe1 O15 89.4(4) . . ?
O15 Fe1 O10 176.8(4) . . ?
C41 O13 Fe1 120.8(9) . . ?
C44 O14 Fe1 131.1(10) . . ?
Fe1 O15 H15 108.6 . . ?
C47 O15 Fe1 129.1(9) . . ?
C47 O15 H15 109.5 . . ?
O15 C47 H47A 108.4 . . ?
O15 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 O15 115.5(14) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 N1 C42 125.0(12) . . ?
C43 N1 C41 116.2(12) . . ?
C43 N1 C42 118.5(11) . . ?
C44 N2 C45 125.8(19) . . ?
C44 N2 C46 115.6(17) . . ?
C46 N2 C45 117.2(18) . . ?
O13 C41 N1 117.5(13) . . ?
O13 C41 H41 121.3 . . ?
N1 C41 H41 121.3 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 H44 121.5 . . ?
N2 C44 O14 117.1(17) . . ?
N2 C44 H44 121.5 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 Fe1A O4 78.0(18) . . ?
O6 Fe1A O3 86(2) . . ?
O6 Fe1A O4 79.3(19) . . ?

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
S1 C1 C2 C3 176.1(10) . . . . ?
S1 C1 C6 O3 7.0(17) . . . . ?
S1 C1 C6 C5 -177.8(8) . . . . ?
S1 C35 C36 O12 -5.5(16) . . . . ?
S1 C35 C36 C31 176.3(9) . . . . ?
S2 C5 C6 O3 -5.0(14) . . . . ?
S2 C5 C6 C1 179.5(9) . . . . ?
S2 C11 C12 C13 -176.8(10) . . . . ?
S2 C11 C16 O6 -0.7(16) . . . . ?
S2 C11 C16 C15 -177.5(8) . . . . ?
S3 C15 C16 O6 -3.2(16) . . . . ?
S3 C15 C16 C11 173.5(8) . . . . ?
S3 C21 C22 C23 179.3(9) . . . . ?
S3 C21 C26 O9 2(2) . . . . ?
S3 C21 C26 C25 178.4(9) . . . . ?
S4 C25 C26 O9 -5.5(18) . . . . ?
S4 C25 C26 C21 177.6(9) . . . . ?
S4 C31 C32 C33 -179.5(9) . . . . ?
S4 C31 C36 O12 5.5(17) . . . . ?
S4 C31 C36 C35 -176.4(9) . . . . ?
O1 S1 C1 C2 -146.1(9) . . . . ?
O1 S1 C1 C6 37.6(12) . . . . ?
O1 S1 C35 C34 149.3(9) . . . . ?
O1 S1 C35 C36 -34.5(12) . . . . ?
O2 S1 C1 C2 -20.0(11) . . . . ?
O2 S1 C1 C6 163.8(10) . . . . ?
O2 S1 C35 C34 21.9(11) . . . . ?
O2 S1 C35 C36 -161.9(10) . . . . ?
O4 S2 C5 C4 149.9(9) . . . . ?
O4 S2 C5 C6 -30.6(10) . . . . ?
O4 S2 C11 C12 -157.6(8) . . . . ?
O4 S2 C11 C16 23.9(11) . . . . ?
O5 S2 O4 Fe1A -178.1(16) . . . . ?
O5 S2 C5 C4 20.5(11) . . . . ?
O5 S2 C5 C6 -159.9(9) . . . . ?
O5 S2 C11 C12 -26.5(10) . . . . ?
O5 S2 C11 C16 154.9(9) . . . . ?
O7 S3 C15 C14 149.8(9) . . . . ?
O7 S3 C15 C16 -29.5(10) . . . . ?
O7 S3 C21 C22 -143.1(9) . . . . ?
O7 S3 C21 C26 43.0(12) . . . . ?
O8 S3 C15 C14 20.9(11) . . . . ?
O8 S3 C15 C16 -158.4(9) . . . . ?
O8 S3 C21 C22 -14.3(11) . . . . ?
O8 S3 C21 C26 171.8(10) . . . . ?
O10 S4 C25 C24 143.7(11) . . . . ?
O10 S4 C25 C26 -33.1(12) . . . . ?
O10 S4 C31 C32 -158.1(8) . . . . ?
O10 S4 C31 C36 28.3(11) . . . . ?
O11 S4 O10 Fe1 -180.0(4) . . . . ?
O11 S4 C25 C24 19.2(13) . . . . ?
O11 S4 C25 C26 -157.6(10) . . . . ?
O11 S4 C31 C32 -33.7(10) . . . . ?
O11 S4 C31 C36 152.7(9) . . . . ?
C1 S1 C35 C34 -94.4(10) . . . . ?
C1 S1 C35 C36 81.8(11) . . . . ?
C1 C2 C3 C4 3.1(19) . . . . ?
C1 C2 C3 C7 178.2(12) . . . . ?
C2 C1 C6 O3 -169.3(10) . . . . ?
C2 C1 C6 C5 5.8(16) . . . . ?
C2 C3 C4 C5 2.7(19) . . . . ?
C2 C3 C7 C8 18(2) . . . . ?
C2 C3 C7 C9 -112.4(16) . . . . ?
C2 C3 C7 C10 138.2(14) . . . . ?
C3 C4 C5 S2 175.7(10) . . . . ?
C3 C4 C5 C6 -3.9(19) . . . . ?
C4 C3 C7 C8 -167.5(13) . . . . ?
C4 C3 C7 C9 62.3(18) . . . . ?
C4 C3 C7 C10 -47.1(18) . . . . ?
C4 C5 C6 O3 174.6(10) . . . . ?
C4 C5 C6 C1 -0.9(16) . . . . ?
C5 S2 O4 Fe1A 59.9(17) . . . . ?
C5 S2 C11 C12 83.4(10) . . . . ?
C5 S2 C11 C16 -95.2(11) . . . . ?
C6 C1 C2 C3 -7.3(18) . . . . ?
C7 C3 C4 C5 -172.5(12) . . . . ?
C11 S2 O4 Fe1A -52.5(17) . . . . ?
C11 S2 C5 C4 -91.8(11) . . . . ?
C11 S2 C5 C6 87.8(10) . . . . ?
C11 C12 C13 C14 -5.7(17) . . . . ?
C11 C12 C13 C17 179.3(11) . . . . ?
C12 C11 C16 O6 -179.1(11) . . . . ?
C12 C11 C16 C15 4.1(17) . . . . ?
C12 C13 C14 C15 4.2(18) . . . . ?
C12 C13 C17 C18 -54.0(15) . . . . ?
C12 C13 C17 C19 61.8(16) . . . . ?
C12 C13 C17 C20 -170.7(14) . . . . ?
C13 C14 C15 S3 -177.4(9) . . . . ?
C13 C14 C15 C16 1.8(18) . . . . ?
C14 C13 C17 C18 131.3(12) . . . . ?
C14 C13 C17 C19 -113.0(13) . . . . ?
C14 C13 C17 C20 14.5(17) . . . . ?
C14 C15 C16 O6 177.6(11) . . . . ?
C14 C15 C16 C11 -5.7(16) . . . . ?
C15 S3 C21 C22 99.2(10) . . . . ?
C15 S3 C21 C26 -74.7(12) . . . . ?
C16 C11 C12 C13 1.7(19) . . . . ?
C17 C13 C14 C15 179.1(11) . . . . ?
C21 S3 C15 C14 -93.4(10) . . . . ?
C21 S3 C15 C16 87.4(11) . . . . ?
C21 C22 C23 C24 2.5(17) . . . . ?
C21 C22 C23 C27 -179.5(13) . . . . ?
C22 C21 C26 O9 -171.1(13) . . . . ?
C22 C21 C26 C25 6(2) . . . . ?
C22 C23 C24 C25 3.7(19) . . . . ?
C22 C23 C27 C28 14(2) . . . . ?
C22 C23 C27 C29 132.0(12) . . . . ?
C22 C23 C27 C30 -113.8(14) . . . . ?
C23 C24 C25 S4 177.7(10) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C24 C23 C27 C28 -167.9(12) . . . . ?
C24 C23 C27 C29 -50.3(17) . . . . ?
C24 C23 C27 C30 63.9(17) . . . . ?
C24 C25 C26 O9 177.7(12) . . . . ?
C24 C25 C26 C21 0.7(18) . . . . ?
C25 S4 O10 Fe1 58.4(6) . . . . ?
C25 S4 C31 C32 82.9(10) . . . . ?
C25 S4 C31 C36 -90.7(11) . . . . ?
C26 C21 C22 C23 -8(2) . . . . ?
C27 C23 C24 C25 -174.3(13) . . . . ?
C31 S4 O10 Fe1 -57.5(6) . . . . ?
C31 S4 C25 C24 -98.5(12) . . . . ?
C31 S4 C25 C26 84.7(12) . . . . ?
C31 C32 C33 C34 -1.9(17) . . . . ?
C31 C32 C33 C37 174.9(10) . . . . ?
C32 C31 C36 O12 -167.8(10) . . . . ?
C32 C31 C36 C35 10.4(17) . . . . ?
C32 C33 C34 C35 4.6(18) . . . . ?
C32 C33 C37 C38 -0.9(17) . . . . ?
C32 C33 C37 C39 128.9(13) . . . . ?
C32 C33 C37 C40 -117.9(13) . . . . ?
C33 C34 C35 S1 176.5(9) . . . . ?
C33 C34 C35 C36 0.3(19) . . . . ?
C34 C33 C37 C38 175.8(14) . . . . ?
C34 C33 C37 C39 -54.5(15) . . . . ?
C34 C33 C37 C40 58.7(15) . . . . ?
C34 C35 C36 O12 170.5(11) . . . . ?
C34 C35 C36 C31 -7.7(18) . . . . ?
C35 S1 C1 C2 94.8(10) . . . . ?
C35 S1 C1 C6 -81.5(12) . . . . ?
C36 C31 C32 C33 -5.7(17) . . . . ?
C37 C33 C34 C35 -172.1(11) . . . . ?
Fe1 O9 C26 C21 -163.0(10) . . . . ?
Fe1 O9 C26 C25 21(2) . . . . ?
Fe1 O12 C36 C31 -9.5(18) . . . . ?
Fe1 O12 C36 C35 172.4(8) . . . . ?
Fe1 O13 C41 N1 176.1(9) . . . . ?
Fe1 O14 C44 N2 119.5(15) . . . . ?
Fe1 O15 C47 C48 -148.7(13) . . . . ?
C42 N1 C41 O13 7(2) . . . . ?
C43 N1 C41 O13 -179.5(12) . . . . ?
C45 N2 C44 O14 -12(3) . . . . ?
C46 N2 C44 O14 -178.3(16) . . . . ?
Fe1A O3 C6 C1 -165(2) . . . . ?
Fe1A O3 C6 C5 19(3) . . . . ?
Fe1A O6 C16 C11 6(3) . . . . ?
Fe1A O6 C16 C15 -178(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 388 electrons were 
found in a volume of 1508Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 2[C2H6O] per Asymmetric Unit 
which account for 368 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.706 0.000 0.000 753.6 194.0 '2 C3H7NO,4 C2H6O'
2 -0.437 0.500 0.500 753.6 194.0 '2 C3H7NO,4 C2H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_eric523             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.908 Why?  
RESPONSE: Compound consistently deposits as multiple, weakly 
diffracting crystals. The data herein represent the best of 
several trials.
;
_vrf_PLAT084_eric523             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Compound consistently deposits as multiple, weakly 
diffracting crystals. The data herein represent the best of 
several trials.
;
_vrf_PLAT201_eric523             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         29 Report
RESPONSE: Solvent molecules and t-butyl atoms were refined with 
isotropic parameters to conserve a reasonable data/parameter ratio.
;
_vrf_THETM01_eric523             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Compound consistently deposits as multiple, weakly 
diffracting crystals. The data herein represent the best of 
several trials.
;
####################################################################### 
# 
# 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_eric506
_database_code_depnum_ccdc_archive 'CCDC 2181534'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C208 H164 N4 Ni8 O42 S8, 2(C3 H7 N O), 14[C3H7NO]'
_chemical_formula_sum            'C256 H276 N20 Ni8 O58 S8'
_chemical_formula_weight         5287.11
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.513(2)
_cell_length_b                   22.1099(18)
_cell_length_c                   24.667(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.983(4)
_cell_angle_gamma                90
_cell_volume                     12495.7(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      42.19
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1585 before and 0.0889 after correction.
The Ratio of minimum to maximum transmission is 0.7649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0330
1.00 -1.00 -1.00 0.0340
1.00 2.00 -3.00 0.0360
-1.00 -2.00 3.00 0.0340
-3.00 -1.00 -1.00 0.0140
3.00 0.00 1.00 0.0170

_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.849
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59549
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        42.294
_diffrn_reflns_theta_max         42.294
_diffrn_reflns_theta_min         2.715
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6229
_reflns_number_total             7396
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         7396
_refine_ls_number_restraints     1053
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1711
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+784.4781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3990
_refine_ls_wR_factor_ref         0.4068
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C8 \\sim C7-C9 \\sim C7-C10 \\sim C17-C18 \\sim C17-C19 \\sim C17-C20 \\sim
C37-C38 \\sim C37-C39
 with sigma of 0.02
 C29-C30 \\sim C29-C31 \\sim C29-C32
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8 \\sim C18-C19 \\sim C19-C20 \\sim C20-C18
\\sim C38-C39
 with sigma of 0.02
 C30-C31 \\sim C31-C32 \\sim C32-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C28(H28), C34(H34),
 C43(H43), C46(H46), C49(H49), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C78(H78), C81(H81), C84(H84),
  C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94),
 C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C105(H105)
5.b Fitted hexagon refined as free rotating group:
 C55(C56,C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72),
 C87(C88,C89,C90,C91,C92), C93(C94,C95,C96,C97,C98), C99(C100,C101,C102,C103,
 C104)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72808(17) 0.37518(18) 0.60039(17) 0.0361(13) Uani 1 1 d . U . . .
Ni2 Ni 0.66207(17) 0.36621(18) 0.69024(17) 0.0346(13) Uani 1 1 d . U . . .
Ni3 Ni 0.68052(17) 0.49694(19) 0.70820(18) 0.0382(13) Uani 1 1 d . . . . .
Ni4 Ni 0.75276(17) 0.50528(19) 0.62417(18) 0.0393(13) Uani 1 1 d . U . . .
S1 S 0.8375(3) 0.2968(3) 0.6180(3) 0.0437(18) Uani 1 1 d . U . . .
S2 S 0.7145(3) 0.2841(4) 0.7855(3) 0.0569(19) Uani 1 1 d . U . . .
S3 S 0.7449(3) 0.5309(4) 0.8270(3) 0.0579(19) Uani 1 1 d . U . . .
S4 S 0.8787(3) 0.5409(3) 0.6668(3) 0.0434(18) Uani 1 1 d . U . . .
O1 O 0.6939(8) 0.5440(8) 0.7831(7) 0.056(3) Uani 1 1 d . U . . .
O2 O 0.7483(8) 0.5665(9) 0.8768(8) 0.069(5) Uani 1 1 d . U . . .
O3 O 0.7053(7) 0.4196(8) 0.7514(7) 0.047(3) Uani 1 1 d . U . . .
O4 O 0.6606(8) 0.2970(9) 0.7443(8) 0.058(3) Uani 1 1 d . U . . .
O5 O 0.7102(8) 0.2345(9) 0.8216(8) 0.062(4) Uani 1 1 d . U . . .
O6 O 0.7396(7) 0.3338(8) 0.6753(7) 0.045(3) Uani 1 1 d . U . . .
O7 O 0.7831(7) 0.3126(8) 0.5795(7) 0.043(3) Uani 1 1 d . U . . .
O8 O 0.8726(8) 0.2530(8) 0.6001(7) 0.051(4) Uani 1 1 d . U . . .
O9 O 0.7992(7) 0.4273(7) 0.6326(6) 0.034(4) Uiso 1 1 d . U . . .
O10 O 0.8257(7) 0.5554(8) 0.6271(7) 0.043(3) Uani 1 1 d . U . . .
O11 O 0.9295(7) 0.5765(8) 0.6667(7) 0.048(4) Uani 1 1 d . U . . .
O12 O 0.7647(7) 0.5140(7) 0.7064(7) 0.043(2) Uani 1 1 d . U . . .
O13 O 0.6811(7) 0.4432(7) 0.6368(7) 0.041(4) Uani 1 1 d . . . . .
O14 O 0.6132(7) 0.3162(7) 0.6314(8) 0.041(2) Uani 1 1 d . U . . .
O15 O 0.6595(8) 0.3216(8) 0.5640(7) 0.042(3) Uani 1 1 d . U . . .
O16 O 0.2903(8) 0.4174(8) 0.3895(8) 0.055(4) Uani 1 1 d . U . . .
O17 O 0.3478(8) 0.4208(8) 0.3308(8) 0.054(4) Uani 1 1 d . U . . .
O18 O 0.7118(7) 0.4090(8) 0.5237(7) 0.041(2) Uani 1 1 d . U . . .
O19 O 0.7395(7) 0.5036(8) 0.5408(7) 0.045(3) Uani 1 1 d . U . . .
O20 O 0.4046(7) 0.5096(8) 0.2893(7) 0.046(3) Uani 1 1 d . U . . .
O21 O 0.4144(7) 0.6108(9) 0.2944(7) 0.047(3) Uani 1 1 d . U . . .
O22 O 0.5280(15) 0.3919(15) 0.3917(14) 0.146(9) Uiso 1 1 d . U . . .
N1 N 0.4262(10) 0.1765(11) 0.4588(10) 0.059(3) Uani 1 1 d . U . . .
N2 N 0.6725(10) 0.5399(11) 0.2866(10) 0.055(3) Uani 1 1 d . U . . .
N3 N 0.6121(19) 0.3399(19) 0.3918(18) 0.144(9) Uiso 1 1 d . U . . .
C1 C 0.7475(12) 0.4591(14) 0.8427(12) 0.053(3) Uiso 1 1 d . U . . .
C2 C 0.7748(13) 0.4457(15) 0.8997(13) 0.064(4) Uiso 1 1 d . U . . .
H2 H 0.787543 0.477514 0.925455 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7822(14) 0.3881(16) 0.9160(13) 0.072(4) Uiso 1 1 d . U . . .
C4 C 0.7646(13) 0.3356(15) 0.8819(12) 0.064(4) Uiso 1 1 d . U . . .
H4 H 0.770431 0.295500 0.895968 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7366(12) 0.3491(14) 0.8234(12) 0.056(3) Uiso 1 1 d . U . . .
C6 C 0.7292(12) 0.4098(13) 0.8057(12) 0.049(3) Uiso 1 1 d . U . . .
C7 C 0.8135(11) 0.3683(12) 0.9828(13) 0.090(5) Uiso 1 1 d D U . . .
C8 C 0.8300(15) 0.4223(13) 1.0136(16) 0.117(9) Uiso 1 1 d D U . . .
H8A H 0.795590 0.440499 1.023269 0.176 Uiso 1 1 calc R U . . .
H8B H 0.846693 0.450827 0.990966 0.176 Uiso 1 1 calc R U . . .
H8C H 0.859102 0.412887 1.047659 0.176 Uiso 1 1 calc R U . . .
C9 C 0.7728(13) 0.3346(14) 1.0054(15) 0.100(9) Uiso 1 1 d D U . . .
H9A H 0.790309 0.324357 1.044250 0.150 Uiso 1 1 calc R U . . .
H9B H 0.762623 0.297347 0.983900 0.150 Uiso 1 1 calc R U . . .
H9C H 0.737575 0.358808 1.003694 0.150 Uiso 1 1 calc R U . . .
C10 C 0.8637(13) 0.3329(14) 0.9821(16) 0.115(9) Uiso 1 1 d D U . . .
H10A H 0.891145 0.356765 0.966162 0.173 Uiso 1 1 calc R U . . .
H10B H 0.852174 0.296721 0.959347 0.173 Uiso 1 1 calc R U . . .
H10C H 0.882505 0.320931 1.020106 0.173 Uiso 1 1 calc R U . . .
C11 C 0.7672(12) 0.2654(14) 0.7512(12) 0.054(3) Uiso 1 1 d . U . . .
C12 C 0.8092(13) 0.2202(14) 0.7791(13) 0.063(4) Uiso 1 1 d . U . . .
H12 H 0.805578 0.202983 0.813450 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8546(14) 0.2027(15) 0.7547(14) 0.070(4) Uiso 1 1 d . U . . .
C14 C 0.8596(13) 0.2227(14) 0.7067(12) 0.059(4) Uiso 1 1 d . U . . .
H14 H 0.889526 0.207483 0.690133 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8196(12) 0.2681(13) 0.6782(11) 0.046(3) Uiso 1 1 d . U . . .
C16 C 0.7747(12) 0.2898(13) 0.7001(11) 0.046(3) Uiso 1 1 d . U . . .
C17 C 0.9041(12) 0.1540(13) 0.7872(11) 0.089(5) Uiso 1 1 d D U . . .
C18 C 0.9599(13) 0.1805(16) 0.7926(14) 0.108(9) Uiso 1 1 d D U . . .
H18A H 0.964863 0.193163 0.755849 0.161 Uiso 1 1 calc R U . . .
H18B H 0.990046 0.150930 0.808454 0.161 Uiso 1 1 calc R U . . .
H18C H 0.963260 0.215822 0.817104 0.161 Uiso 1 1 calc R U . . .
C19 C 0.8921(15) 0.1409(17) 0.8395(12) 0.113(9) Uiso 1 1 d D U . . .
H19A H 0.887636 0.178798 0.858796 0.170 Uiso 1 1 calc R U . . .
H19B H 0.924336 0.117447 0.861859 0.170 Uiso 1 1 calc R U . . .
H19C H 0.855889 0.117432 0.834275 0.170 Uiso 1 1 calc R U . . .
C20 C 0.8965(15) 0.1033(15) 0.7517(13) 0.111(9) Uiso 1 1 d D U . . .
H20A H 0.854767 0.094393 0.739257 0.167 Uiso 1 1 calc R U . . .
H20B H 0.916495 0.068340 0.771876 0.167 Uiso 1 1 calc R U . . .
H20C H 0.912934 0.111902 0.719407 0.167 Uiso 1 1 calc R U . . .
C21 C 0.8806(11) 0.3613(12) 0.6376(10) 0.040(3) Uiso 1 1 d . U . . .
C22 C 0.9395(12) 0.3503(13) 0.6503(11) 0.046(4) Uiso 1 1 d . U . . .
H22 H 0.954196 0.310613 0.647956 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9771(13) 0.3983(14) 0.6666(12) 0.054(4) Uiso 1 1 d . U . . .
C24 C 0.9574(12) 0.4557(13) 0.6705(10) 0.045(4) Uiso 1 1 d . U . . .
H24 H 0.984810 0.487514 0.681173 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8976(11) 0.4689(12) 0.6591(10) 0.040(3) Uiso 1 1 d . U . . .
C26 C 0.8537(12) 0.4198(12) 0.6426(10) 0.036(3) Uiso 1 1 d . U . . .
C27 C 0.8638(12) 0.5476(12) 0.7352(11) 0.042(3) Uiso 1 1 d . U . . .
C28 C 0.9131(13) 0.5644(13) 0.7754(12) 0.053(4) Uiso 1 1 d . U . . .
H28 H 0.948848 0.571154 0.764563 0.064 Uiso 1 1 calc R U . . .
C29 C 1.0441(14) 0.3864(11) 0.6904(11) 0.075(5) Uiso 1 1 d D U . . .
C30 C 1.0779(16) 0.4254(14) 0.6661(13) 0.101(9) Uiso 1 1 d D U . . .
H30A H 1.080298 0.409782 0.629535 0.151 Uiso 1 1 calc R U . . .
H30B H 1.117170 0.428327 0.689966 0.151 Uiso 1 1 calc R U . . .
H30C H 1.059804 0.465615 0.661782 0.151 Uiso 1 1 calc R U . . .
C31 C 1.0574(16) 0.3985(14) 0.7481(12) 0.103(9) Uiso 1 1 d D U . . .
H31A H 1.023448 0.389007 0.763379 0.154 Uiso 1 1 calc R U . . .
H31B H 1.067359 0.441401 0.754342 0.154 Uiso 1 1 calc R U . . .
H31C H 1.090610 0.373617 0.766482 0.154 Uiso 1 1 calc R U . . .
C32 C 1.0611(16) 0.3270(14) 0.6839(13) 0.102(9) Uiso 1 1 d D U . . .
H32A H 1.040671 0.299758 0.704444 0.153 Uiso 1 1 calc R U . . .
H32B H 1.103350 0.323121 0.698344 0.153 Uiso 1 1 calc R U . . .
H32C H 1.051346 0.316234 0.644338 0.153 Uiso 1 1 calc R U . . .
C33 C 0.9111(13) 0.5712(14) 0.8279(13) 0.063(4) Uiso 1 1 d . U . . .
C34 C 0.8589(13) 0.5598(13) 0.8430(13) 0.059(4) Uiso 1 1 d . U . . .
H34 H 0.856829 0.563409 0.880854 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8081(12) 0.5428(13) 0.8021(12) 0.053(3) Uiso 1 1 d . U . . .
C36 C 0.8122(12) 0.5328(13) 0.7463(11) 0.044(3) Uiso 1 1 d . U . . .
C37 C 0.9680(12) 0.5869(13) 0.8776(14) 0.076(5) Uiso 1 1 d D U . . .
C38 C 1.0123(14) 0.5455(13) 0.8717(15) 0.096(9) Uiso 1 1 d D U . . .
H38A H 0.995620 0.504880 0.864910 0.145 Uiso 1 1 calc R U . . .
H38B H 1.043158 0.545279 0.905883 0.145 Uiso 1 1 calc R U . . .
H38C H 1.028869 0.557794 0.840315 0.145 Uiso 1 1 calc R U . . .
C39 C 0.9822(15) 0.6468(12) 0.8657(15) 0.092(8) Uiso 1 1 d D U . . .
H39A H 0.987955 0.648869 0.827551 0.138 Uiso 1 1 calc R U . . .
H39B H 1.018187 0.659202 0.891773 0.138 Uiso 1 1 calc R U . . .
H39C H 0.950341 0.673958 0.869322 0.138 Uiso 1 1 calc R U . . .
C40 C 0.9540(16) 0.5777(17) 0.9302(15) 0.099(9) Uiso 1 1 d . U . . .
H40A H 0.916127 0.596394 0.930046 0.149 Uiso 1 1 calc R U . . .
H40B H 0.984122 0.596181 0.959449 0.149 Uiso 1 1 calc R U . . .
H40C H 0.951926 0.534244 0.937299 0.149 Uiso 1 1 calc R U . . .
C41 C 0.6221(12) 0.3066(12) 0.5847(13) 0.043(3) Uani 1 1 d . U . . .
C42 C 0.4816(12) 0.2612(13) 0.4803(12) 0.051(3) Uani 1 1 d . U . . .
C43 C 0.5302(11) 0.2938(13) 0.5092(11) 0.048(3) Uani 1 1 d . U . . .
H43 H 0.533382 0.335665 0.501662 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5736(12) 0.2659(13) 0.5484(11) 0.046(3) Uani 1 1 d . U . . .
C45 C 0.5695(12) 0.2028(13) 0.5570(12) 0.051(3) Uani 1 1 d . U . . .
C46 C 0.5225(12) 0.1682(14) 0.5296(12) 0.052(3) Uani 1 1 d . U . . .
H46 H 0.519238 0.126390 0.537350 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4807(12) 0.1979(13) 0.4905(12) 0.053(3) Uani 1 1 d . U . . .
C48 C 0.3962(13) 0.2246(14) 0.4284(12) 0.058(3) Uani 1 1 d . U . . .
C49 C 0.3405(13) 0.2266(14) 0.3971(12) 0.060(3) Uani 1 1 d . U . . .
H49 H 0.317054 0.191309 0.389746 0.073 Uiso 1 1 calc R U . . .
C50 C 0.3195(13) 0.2833(14) 0.3761(12) 0.061(3) Uani 1 1 d . U . . .
C51 C 0.3539(13) 0.3367(13) 0.3856(12) 0.056(3) Uani 1 1 d . U . . .
C52 C 0.4106(12) 0.3331(13) 0.4195(12) 0.055(3) Uani 1 1 d . U . . .
H52 H 0.435108 0.367662 0.426468 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4296(12) 0.2764(13) 0.4425(12) 0.055(3) Uani 1 1 d . U . . .
C54 C 0.3260(14) 0.3989(14) 0.3679(14) 0.055(3) Uani 1 1 d . U . . .
C55 C 0.6741(9) 0.1777(9) 0.6047(8) 0.067(5) Uiso 1 1 d G U . . .
H55 H 0.686567 0.200093 0.576622 0.080 Uiso 1 1 calc R U . . .
C56 C 0.7151(7) 0.1514(10) 0.6477(9) 0.073(5) Uiso 1 1 d G U . . .
H56 H 0.755576 0.155812 0.648977 0.088 Uiso 1 1 calc R U . . .
C57 C 0.6969(8) 0.1186(9) 0.6888(8) 0.077(5) Uiso 1 1 d G U . . .
H57 H 0.724904 0.100596 0.718158 0.092 Uiso 1 1 calc R U . . .
C58 C 0.6377(9) 0.1121(9) 0.6869(8) 0.076(5) Uiso 1 1 d G U . . .
H58 H 0.625222 0.089659 0.714983 0.091 Uiso 1 1 calc R U . . .
C59 C 0.5967(7) 0.1384(10) 0.6439(9) 0.067(5) Uiso 1 1 d G U . . .
H59 H 0.556212 0.133939 0.642628 0.081 Uiso 1 1 calc R U . . .
C60 C 0.6149(8) 0.1712(9) 0.6028(7) 0.057(3) Uiso 1 1 d G U . . .
C61 C 0.4432(8) 0.0758(11) 0.4343(9) 0.082(5) Uiso 1 1 d G U . . .
H61 H 0.477366 0.090327 0.424007 0.099 Uiso 1 1 calc R U . . .
C62 C 0.4286(10) 0.0149(10) 0.4278(9) 0.094(6) Uiso 1 1 d G U . . .
H62 H 0.452711 -0.012194 0.413222 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3786(11) -0.0064(8) 0.4428(10) 0.097(6) Uiso 1 1 d G U . . .
H63 H 0.368627 -0.047998 0.438452 0.116 Uiso 1 1 calc R U . . .
C64 C 0.3433(8) 0.0333(11) 0.4642(9) 0.097(6) Uiso 1 1 d G U . . .
H64 H 0.309198 0.018718 0.474468 0.116 Uiso 1 1 calc R U . . .
C65 C 0.3580(9) 0.0942(10) 0.4706(9) 0.087(5) Uiso 1 1 d G U . . .
H65 H 0.333852 0.121239 0.485254 0.105 Uiso 1 1 calc R U . . .
C66 C 0.4079(10) 0.1154(8) 0.4556(9) 0.068(3) Uiso 1 1 d G U . . .
C67 C 0.2121(10) 0.2606(10) 0.3665(7) 0.075(5) Uiso 1 1 d G U . . .
H67 H 0.221706 0.243203 0.402592 0.090 Uiso 1 1 calc R U . . .
C68 C 0.1543(8) 0.2618(10) 0.3369(9) 0.082(5) Uiso 1 1 d G U . . .
H68 H 0.124496 0.245245 0.352740 0.099 Uiso 1 1 calc R U . . .
C69 C 0.1402(7) 0.2873(10) 0.2840(9) 0.083(5) Uiso 1 1 d G U . . .
H69 H 0.100714 0.288165 0.263795 0.100 Uiso 1 1 calc R U . . .
C70 C 0.1838(10) 0.3116(10) 0.2608(7) 0.081(5) Uiso 1 1 d G U . . .
H70 H 0.174141 0.329042 0.224701 0.097 Uiso 1 1 calc R U . . .
C71 C 0.2415(8) 0.3104(9) 0.2904(9) 0.073(5) Uiso 1 1 d G U . . .
H71 H 0.271350 0.327000 0.274552 0.088 Uiso 1 1 calc R U . . .
C72 C 0.2557(7) 0.2849(10) 0.3433(8) 0.064(3) Uiso 1 1 d G U . . .
C73 C 0.7237(11) 0.4583(15) 0.5113(12) 0.044(3) Uani 1 1 d . U . . .
C74 C 0.6451(12) 0.5084(13) 0.3647(12) 0.050(3) Uani 1 1 d . U . . .
C75 C 0.6548(12) 0.4867(12) 0.4200(11) 0.049(3) Uani 1 1 d . U . . .
H75 H 0.623287 0.479323 0.437373 0.059 Uiso 1 1 calc R U . . .
C76 C 0.7141(12) 0.4762(13) 0.4487(12) 0.048(3) Uani 1 1 d . U . . .
C77 C 0.7581(12) 0.4865(13) 0.4214(12) 0.053(3) Uani 1 1 d . U . . .
C78 C 0.7503(12) 0.5046(13) 0.3664(12) 0.053(3) Uani 1 1 d . U . . .
H78 H 0.781472 0.506882 0.347767 0.063 Uiso 1 1 calc R U . . .
C79 C 0.6924(12) 0.5192(13) 0.3405(12) 0.052(3) Uani 1 1 d . U . . .
C80 C 0.6109(12) 0.5482(13) 0.2793(12) 0.051(3) Uani 1 1 d . U . . .
C81 C 0.5725(12) 0.5734(13) 0.2359(12) 0.050(3) Uani 1 1 d . U . . .
H81 H 0.586043 0.589528 0.205397 0.060 Uiso 1 1 calc R U . . .
C82 C 0.5139(12) 0.5758(13) 0.2356(12) 0.050(3) Uani 1 1 d . U . . .
C83 C 0.4957(12) 0.5534(13) 0.2825(12) 0.048(3) Uani 1 1 d . U . . .
C84 C 0.5338(12) 0.5284(13) 0.3251(12) 0.049(3) Uani 1 1 d . U . . .
H84 H 0.520700 0.511738 0.355636 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5930(12) 0.5269(13) 0.3245(12) 0.050(3) Uani 1 1 d . U . . .
C86 C 0.4303(12) 0.5580(15) 0.2886(11) 0.047(3) Uani 1 1 d . U . . .
C87 C 0.8295(8) 0.4087(9) 0.4744(8) 0.065(5) Uiso 1 1 d G U . . .
H87 H 0.798217 0.380870 0.471679 0.078 Uiso 1 1 calc R U . . .
C88 C 0.8853(9) 0.3928(8) 0.5033(8) 0.074(5) Uiso 1 1 d G U . . .
H88 H 0.892137 0.354161 0.520352 0.088 Uiso 1 1 calc R U . . .
C89 C 0.9311(7) 0.4335(10) 0.5072(8) 0.078(5) Uiso 1 1 d G U . . .
H89 H 0.969279 0.422640 0.527007 0.094 Uiso 1 1 calc R U . . .
C90 C 0.9212(8) 0.4900(9) 0.4823(9) 0.080(5) Uiso 1 1 d G U . . .
H90 H 0.952502 0.517830 0.484990 0.096 Uiso 1 1 calc R U . . .
C91 C 0.8654(10) 0.5059(8) 0.4534(8) 0.073(5) Uiso 1 1 d G U . . .
H91 H 0.858583 0.544540 0.436317 0.087 Uiso 1 1 calc R U . . .
C92 C 0.8196(7) 0.4652(10) 0.4494(8) 0.058(3) Uiso 1 1 d G U . . .
C93 C 0.7350(10) 0.6198(10) 0.2681(7) 0.078(5) Uiso 1 1 d G U . . .
H93 H 0.732494 0.640005 0.301517 0.094 Uiso 1 1 calc R U . . .
C94 C 0.7700(9) 0.6433(8) 0.2346(10) 0.084(5) Uiso 1 1 d G U . . .
H94 H 0.791298 0.679571 0.245131 0.101 Uiso 1 1 calc R U . . .
C95 C 0.7737(9) 0.6138(10) 0.1858(9) 0.083(5) Uiso 1 1 d G U . . .
H95 H 0.797527 0.629872 0.162912 0.100 Uiso 1 1 calc R U . . .
C96 C 0.7424(10) 0.5608(10) 0.1705(7) 0.087(5) Uiso 1 1 d G U . . .
H96 H 0.744953 0.540606 0.137078 0.104 Uiso 1 1 calc R U . . .
C97 C 0.7075(9) 0.5373(8) 0.2040(9) 0.079(5) Uiso 1 1 d G U . . .
H97 H 0.686149 0.501039 0.193463 0.095 Uiso 1 1 calc R U . . .
C98 C 0.7038(9) 0.5668(10) 0.2528(8) 0.063(3) Uiso 1 1 d G U . . .
C99 C 0.4881(7) 0.6588(9) 0.1642(8) 0.056(5) Uiso 1 1 d G U . . .
H99 H 0.524389 0.677475 0.180109 0.067 Uiso 1 1 calc R U . . .
C100 C 0.4515(8) 0.6841(7) 0.1175(8) 0.061(5) Uiso 1 1 d G U . . .
H100 H 0.462804 0.719979 0.101533 0.074 Uiso 1 1 calc R U . . .
C101 C 0.3984(8) 0.6568(9) 0.0942(7) 0.061(5) Uiso 1 1 d G U . . .
H101 H 0.373358 0.674082 0.062276 0.074 Uiso 1 1 calc R U . . .
C102 C 0.3818(7) 0.6043(9) 0.1175(8) 0.060(5) Uiso 1 1 d G U . . .
H102 H 0.345497 0.585680 0.101594 0.072 Uiso 1 1 calc R U . . .
C103 C 0.4184(8) 0.5791(7) 0.1642(8) 0.055(4) Uiso 1 1 d G U . . .
H103 H 0.407080 0.543175 0.180170 0.066 Uiso 1 1 calc R U . . .
C104 C 0.4715(8) 0.6063(9) 0.1875(6) 0.050(3) Uiso 1 1 d G U . . .
C105 C 0.571(2) 0.372(2) 0.414(2) 0.144(9) Uiso 1 1 d . U . . .
H105 H 0.581414 0.377522 0.452947 0.172 Uiso 1 1 calc R U . . .
C106 C 0.595(2) 0.343(2) 0.328(2) 0.152(11) Uiso 1 1 d . U . . .
H10D H 0.586553 0.301663 0.313268 0.228 Uiso 1 1 calc R U . . .
H10E H 0.626603 0.360292 0.313871 0.228 Uiso 1 1 calc R U . . .
H10F H 0.559617 0.367656 0.316679 0.228 Uiso 1 1 calc R U . . .
C107 C 0.665(2) 0.317(2) 0.421(2) 0.144(11) Uiso 1 1 d . U . . .
H10G H 0.696523 0.343641 0.416878 0.215 Uiso 1 1 calc R U . . .
H10H H 0.670883 0.276588 0.405934 0.215 Uiso 1 1 calc R U . . .
H10I H 0.664017 0.312826 0.460262 0.215 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.024(18) . ?
Ni1 O7 2.038(17) . ?
Ni1 O9 2.040(17) . ?
Ni1 O13 2.175(18) . ?
Ni1 O15 2.038(18) . ?
Ni1 O18 1.989(18) . ?
Ni2 O3 2.004(18) . ?
Ni2 O4 2.036(19) . ?
Ni2 O6 2.067(18) . ?
Ni2 O13 2.257(17) . ?
Ni2 O14 1.976(18) . ?
Ni2 O21 1.985(19) 3_666 ?
Ni3 O1 2.081(18) . ?
Ni3 O3 2.029(18) . ?
Ni3 O12 2.026(17) . ?
Ni3 O13 2.127(18) . ?
Ni3 O17 2.096(19) 3_666 ?
Ni3 O20 2.021(18) 3_666 ?
Ni4 O9 2.026(17) . ?
Ni4 O10 2.030(17) . ?
Ni4 O12 1.993(17) . ?
Ni4 O13 2.249(17) . ?
Ni4 O16 1.98(2) 3_666 ?
Ni4 O19 2.010(18) . ?
S1 O7 1.453(17) . ?
S1 O8 1.408(18) . ?
S1 C15 1.75(3) . ?
S1 C21 1.75(3) . ?
S2 O4 1.463(19) . ?
S2 O5 1.430(19) . ?
S2 C5 1.73(3) . ?
S2 C11 1.70(3) . ?
S3 O1 1.452(18) . ?
S3 O2 1.45(2) . ?
S3 C1 1.63(3) . ?
S3 C35 1.75(3) . ?
S4 O10 1.438(17) . ?
S4 O11 1.430(18) . ?
S4 C25 1.68(3) . ?
S4 C27 1.80(3) . ?
O3 C6 1.35(3) . ?
O6 C16 1.33(3) . ?
O9 C26 1.26(3) . ?
O12 C36 1.38(3) . ?
O14 C41 1.23(3) . ?
O15 C41 1.16(3) . ?
O16 C54 1.16(3) . ?
O17 C54 1.24(3) . ?
O18 C73 1.18(3) . ?
O19 C73 1.25(3) . ?
O20 C86 1.23(3) . ?
O21 C86 1.24(3) . ?
O22 C105 1.13(5) . ?
N1 C47 1.42(3) . ?
N1 C48 1.40(3) . ?
N1 C66 1.41(3) . ?
N2 C79 1.39(3) . ?
N2 C80 1.43(3) . ?
N2 C98 1.36(3) . ?
N3 C105 1.39(5) . ?
N3 C106 1.53(5) . ?
N3 C107 1.38(5) . ?
C1 C2 1.44(4) . ?
C1 C6 1.43(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(4) . ?
C3 C4 1.44(4) . ?
C3 C7 1.71(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.47(4) . ?
C5 C6 1.41(4) . ?
C7 C8 1.421(19) . ?
C7 C9 1.421(19) . ?
C7 C10 1.420(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.46(4) . ?
C11 C16 1.42(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(4) . ?
C13 C14 1.29(4) . ?
C13 C17 1.66(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.45(4) . ?
C15 C16 1.37(3) . ?
C17 C18 1.416(19) . ?
C17 C19 1.412(19) . ?
C17 C20 1.408(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.37(3) . ?
C21 C26 1.46(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(4) . ?
C23 C24 1.36(4) . ?
C23 C29 1.58(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(3) . ?
C25 C26 1.49(3) . ?
C27 C28 1.40(3) . ?
C27 C36 1.34(3) . ?
C28 H28 0.9500 . ?
C28 C33 1.31(4) . ?
C29 C30 1.39(2) . ?
C29 C31 1.41(2) . ?
C29 C32 1.39(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.38(4) . ?
C33 C37 1.64(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.43(4) . ?
C35 C36 1.42(4) . ?
C37 C38 1.418(19) . ?
C37 C39 1.414(19) . ?
C37 C40 1.42(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.57(4) . ?
C42 C43 1.40(3) . ?
C42 C47 1.42(4) . ?
C42 C53 1.40(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(3) . ?
C44 C45 1.42(4) . ?
C45 C46 1.39(4) . ?
C45 C60 1.54(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(4) . ?
C48 C49 1.36(4) . ?
C48 C53 1.39(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.40(4) . ?
C50 C51 1.42(4) . ?
C50 C72 1.54(3) . ?
C51 C52 1.41(4) . ?
C51 C54 1.55(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C73 C76 1.56(4) . ?
C74 C75 1.41(4) . ?
C74 C79 1.40(4) . ?
C74 C85 1.45(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.43(4) . ?
C76 C77 1.37(4) . ?
C77 C78 1.39(4) . ?
C77 C92 1.53(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.41(4) . ?
C80 C81 1.36(3) . ?
C80 C85 1.36(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.38(3) . ?
C82 C83 1.41(4) . ?
C82 C104 1.53(3) . ?
C83 C84 1.34(3) . ?
C83 C86 1.58(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.39(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C105 H105 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 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
O6 Ni1 O7 87.8(7) . . ?
O6 Ni1 O9 88.3(7) . . ?
O6 Ni1 O13 84.9(7) . . ?
O6 Ni1 O15 94.0(7) . . ?
O7 Ni1 O9 88.3(7) . . ?
O7 Ni1 O13 169.6(6) . . ?
O9 Ni1 O13 84.1(6) . . ?
O15 Ni1 O7 88.8(7) . . ?
O15 Ni1 O9 176.2(7) . . ?
O15 Ni1 O13 99.1(7) . . ?
O18 Ni1 O6 174.4(7) . . ?
O18 Ni1 O7 90.7(7) . . ?
O18 Ni1 O9 97.1(7) . . ?
O18 Ni1 O13 97.2(7) . . ?
O18 Ni1 O15 80.5(7) . . ?
O3 Ni2 O4 91.7(7) . . ?
O3 Ni2 O6 91.2(7) . . ?
O3 Ni2 O13 82.0(7) . . ?
O4 Ni2 O6 90.1(7) . . ?
O4 Ni2 O13 169.7(7) . . ?
O6 Ni2 O13 81.9(7) . . ?
O14 Ni2 O3 175.1(7) . . ?
O14 Ni2 O4 88.2(7) . . ?
O14 Ni2 O6 93.7(7) . . ?
O14 Ni2 O13 98.8(7) . . ?
O14 Ni2 O21 83.2(7) . 3_666 ?
O21 Ni2 O3 91.9(7) 3_666 . ?
O21 Ni2 O4 85.3(8) 3_666 . ?
O21 Ni2 O6 174.6(8) 3_666 . ?
O21 Ni2 O13 103.0(7) 3_666 . ?
O1 Ni3 O13 170.4(7) . . ?
O1 Ni3 O17 86.7(7) . 3_666 ?
O3 Ni3 O1 89.2(7) . . ?
O3 Ni3 O13 84.8(7) . . ?
O3 Ni3 O17 175.3(8) . 3_666 ?
O12 Ni3 O1 88.4(7) . . ?
O12 Ni3 O3 90.1(7) . . ?
O12 Ni3 O13 84.1(7) . . ?
O12 Ni3 O17 92.2(7) . 3_666 ?
O17 Ni3 O13 99.5(7) 3_666 . ?
O20 Ni3 O1 87.8(7) 3_666 . ?
O20 Ni3 O3 95.3(7) 3_666 . ?
O20 Ni3 O12 173.3(7) 3_666 . ?
O20 Ni3 O13 100.1(7) 3_666 . ?
O20 Ni3 O17 82.1(7) 3_666 3_666 ?
O9 Ni4 O10 91.6(7) . . ?
O9 Ni4 O13 82.5(6) . . ?
O10 Ni4 O13 169.1(6) . . ?
O12 Ni4 O9 91.7(7) . . ?
O12 Ni4 O10 89.2(7) . . ?
O12 Ni4 O13 81.8(7) . . ?
O12 Ni4 O19 175.4(7) . . ?
O16 Ni4 O9 175.4(8) 3_666 . ?
O16 Ni4 O10 86.0(7) 3_666 . ?
O16 Ni4 O12 92.2(7) 3_666 . ?
O16 Ni4 O13 100.4(7) 3_666 . ?
O16 Ni4 O19 83.4(8) 3_666 . ?
O19 Ni4 O9 92.6(7) . . ?
O19 Ni4 O10 89.0(7) . . ?
O19 Ni4 O13 100.5(7) . . ?
O7 S1 C15 107.3(12) . . ?
O7 S1 C21 110.7(12) . . ?
O8 S1 O7 116.9(11) . . ?
O8 S1 C15 106.6(13) . . ?
O8 S1 C21 107.6(12) . . ?
C15 S1 C21 107.2(13) . . ?
O4 S2 C5 108.8(13) . . ?
O4 S2 C11 108.4(13) . . ?
O5 S2 O4 114.2(12) . . ?
O5 S2 C5 110.8(13) . . ?
O5 S2 C11 106.5(14) . . ?
C11 S2 C5 107.8(14) . . ?
O1 S3 C1 110.6(14) . . ?
O1 S3 C35 109.3(13) . . ?
O2 S3 O1 113.9(12) . . ?
O2 S3 C1 109.6(14) . . ?
O2 S3 C35 109.0(13) . . ?
C1 S3 C35 103.9(14) . . ?
O10 S4 C25 110.2(12) . . ?
O10 S4 C27 107.4(12) . . ?
O11 S4 O10 118.2(11) . . ?
O11 S4 C25 106.2(12) . . ?
O11 S4 C27 107.1(12) . . ?
C25 S4 C27 107.2(13) . . ?
S3 O1 Ni3 119.8(11) . . ?
Ni2 O3 Ni3 93.7(7) . . ?
C6 O3 Ni2 132.8(17) . . ?
C6 O3 Ni3 131.6(17) . . ?
S2 O4 Ni2 117.5(11) . . ?
Ni1 O6 Ni2 93.7(7) . . ?
C16 O6 Ni1 133.7(16) . . ?
C16 O6 Ni2 130.7(16) . . ?
S1 O7 Ni1 120.8(10) . . ?
Ni4 O9 Ni1 93.7(7) . . ?
C26 O9 Ni1 135.3(16) . . ?
C26 O9 Ni4 129.3(16) . . ?
S4 O10 Ni4 119.9(10) . . ?
Ni4 O12 Ni3 95.1(7) . . ?
C36 O12 Ni3 132.8(16) . . ?
C36 O12 Ni4 131.6(16) . . ?
Ni1 O13 Ni2 84.6(6) . . ?
Ni1 O13 Ni4 84.2(6) . . ?
Ni3 O13 Ni1 145.8(8) . . ?
Ni3 O13 Ni2 84.2(6) . . ?
Ni3 O13 Ni4 85.3(6) . . ?
Ni4 O13 Ni2 142.6(7) . . ?
C41 O14 Ni2 126.1(18) . . ?
C41 O15 Ni1 125(2) . . ?
C54 O16 Ni4 128(2) . 3_666 ?
C54 O17 Ni3 122(2) . 3_666 ?
C73 O18 Ni1 126.0(19) . . ?
C73 O19 Ni4 124.7(18) . . ?
C86 O20 Ni3 123.7(19) . 3_666 ?
C86 O21 Ni2 124.9(19) . 3_666 ?
C48 N1 C47 109(2) . . ?
C48 N1 C66 126(2) . . ?
C66 N1 C47 125(2) . . ?
C79 N2 C80 106(2) . . ?
C98 N2 C79 128(2) . . ?
C98 N2 C80 122(2) . . ?
C105 N3 C106 109(4) . . ?
C107 N3 C105 127(5) . . ?
C107 N3 C106 123(4) . . ?
C2 C1 S3 115(2) . . ?
C6 C1 S3 127(2) . . ?
C6 C1 C2 118(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 126(3) . . ?
C2 C3 C7 122(3) . . ?
C4 C3 C7 111(3) . . ?
C3 C4 H4 122.8 . . ?
C3 C4 C5 114(3) . . ?
C5 C4 H4 122.8 . . ?
C4 C5 S2 112(2) . . ?
C6 C5 S2 128(2) . . ?
C6 C5 C4 120(3) . . ?
O3 C6 C1 121(3) . . ?
O3 C6 C5 117(3) . . ?
C5 C6 C1 122(3) . . ?
C8 C7 C3 108(3) . . ?
C8 C7 C9 111.0(17) . . ?
C9 C7 C3 109(3) . . ?
C10 C7 C3 108(3) . . ?
C10 C7 C8 110.0(17) . . ?
C10 C7 C9 110.5(17) . . ?
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 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 115(2) . . ?
C16 C11 S2 127(2) . . ?
C16 C11 C12 118(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C17 120(3) . . ?
C14 C13 C12 123(3) . . ?
C14 C13 C17 118(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 120(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 S1 114(2) . . ?
C16 C15 S1 124(2) . . ?
C16 C15 C14 122(3) . . ?
O6 C16 C11 120(2) . . ?
O6 C16 C15 122(3) . . ?
C15 C16 C11 118(3) . . ?
C18 C17 C13 108(3) . . ?
C19 C17 C13 108(3) . . ?
C19 C17 C18 111.8(17) . . ?
C20 C17 C13 104(3) . . ?
C20 C17 C18 111.9(17) . . ?
C20 C17 C19 112.5(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S1 114(2) . . ?
C22 C21 C26 125(3) . . ?
C26 C21 S1 120.7(19) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 119(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C29 120(3) . . ?
C24 C23 C22 122(3) . . ?
C24 C23 C29 117(3) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121(3) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 S4 117(2) . . ?
C24 C25 C26 120(2) . . ?
C26 C25 S4 122.5(19) . . ?
O9 C26 C21 123(2) . . ?
O9 C26 C25 125(2) . . ?
C21 C26 C25 112(2) . . ?
C28 C27 S4 112(2) . . ?
C36 C27 S4 123(2) . . ?
C36 C27 C28 124(3) . . ?
C27 C28 H28 119.2 . . ?
C33 C28 C27 122(3) . . ?
C33 C28 H28 119.2 . . ?
C30 C29 C23 111(3) . . ?
C30 C29 C31 107(2) . . ?
C30 C29 C32 109(2) . . ?
C31 C29 C23 109(3) . . ?
C32 C29 C23 114(3) . . ?
C32 C29 C31 107(2) . . ?
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 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C34 118(3) . . ?
C28 C33 C37 124(3) . . ?
C34 C33 C37 118(3) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 121(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 S3 116(2) . . ?
C36 C35 S3 124(2) . . ?
C36 C35 C34 120(3) . . ?
O12 C36 C35 121(2) . . ?
C27 C36 O12 124(2) . . ?
C27 C36 C35 115(3) . . ?
C38 C37 C33 106(3) . . ?
C38 C37 C40 109(3) . . ?
C39 C37 C33 104(3) . . ?
C39 C37 C38 111.7(18) . . ?
C39 C37 C40 116(3) . . ?
C40 C37 C33 110(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 C44 112(3) . . ?
O15 C41 O14 132(3) . . ?
O15 C41 C44 116(3) . . ?
C43 C42 C47 117(3) . . ?
C43 C42 C53 135(3) . . ?
C53 C42 C47 108(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C41 118(2) . . ?
C43 C44 C45 119(3) . . ?
C45 C44 C41 123(2) . . ?
C44 C45 C60 120(2) . . ?
C46 C45 C44 123(3) . . ?
C46 C45 C60 117(2) . . ?
C45 C46 H46 121.9 . . ?
C47 C46 C45 116(3) . . ?
C47 C46 H46 121.9 . . ?
C42 C47 N1 106(2) . . ?
C46 C47 N1 130(3) . . ?
C46 C47 C42 124(3) . . ?
C49 C48 N1 129(3) . . ?
C49 C48 C53 122(3) . . ?
C53 C48 N1 108(2) . . ?
C48 C49 H49 121.5 . . ?
C48 C49 C50 117(3) . . ?
C50 C49 H49 121.5 . . ?
C49 C50 C51 123(3) . . ?
C49 C50 C72 116(3) . . ?
C51 C50 C72 121(3) . . ?
C50 C51 C54 120(2) . . ?
C52 C51 C50 119(3) . . ?
C52 C51 C54 120(3) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 C51 118(3) . . ?
C53 C52 H52 121.2 . . ?
C42 C53 C52 129(3) . . ?
C48 C53 C42 109(3) . . ?
C48 C53 C52 122(3) . . ?
O16 C54 O17 131(3) . . ?
O16 C54 C51 119(3) . . ?
O17 C54 C51 110(3) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C60 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C45 120.1(17) . . ?
C59 C60 C45 119.8(17) . . ?
C59 C60 C55 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 N1 115.0(19) . . ?
C65 C66 N1 125.0(19) . . ?
C65 C66 C61 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C72 120.0 . . ?
C72 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C50 119.8(18) . . ?
C71 C72 C50 120.2(18) . . ?
C71 C72 C67 120.0 . . ?
O18 C73 O19 130(3) . . ?
O18 C73 C76 120(3) . . ?
O19 C73 C76 109(3) . . ?
C75 C74 C85 133(3) . . ?
C79 C74 C75 120(3) . . ?
C79 C74 C85 107(3) . . ?
C74 C75 H75 121.3 . . ?
C74 C75 C76 117(3) . . ?
C76 C75 H75 121.3 . . ?
C75 C76 C73 116(2) . . ?
C77 C76 C73 125(2) . . ?
C77 C76 C75 119(3) . . ?
C76 C77 C78 125(3) . . ?
C76 C77 C92 118(2) . . ?
C78 C77 C92 116(2) . . ?
C77 C78 H78 122.8 . . ?
C77 C78 C79 114(3) . . ?
C79 C78 H78 122.8 . . ?
N2 C79 C74 110(2) . . ?
N2 C79 C78 126(3) . . ?
C74 C79 C78 123(3) . . ?
C81 C80 N2 129(3) . . ?
C81 C80 C85 121(3) . . ?
C85 C80 N2 110(2) . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 121(3) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 118(3) . . ?
C81 C82 C104 120(2) . . ?
C83 C82 C104 122(2) . . ?
C82 C83 C86 122(2) . . ?
C84 C83 C82 121(3) . . ?
C84 C83 C86 117(3) . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 120(3) . . ?
C85 C84 H84 120.2 . . ?
C80 C85 C74 107(2) . . ?
C80 C85 C84 120(3) . . ?
C84 C85 C74 134(3) . . ?
O20 C86 O21 131(3) . . ?
O20 C86 C83 116(3) . . ?
O21 C86 C83 113(3) . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C92 120.0 . . ?
C92 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C77 121.7(18) . . ?
C91 C92 C77 118.1(18) . . ?
C91 C92 C87 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
N2 C98 C93 121.7(19) . . ?
N2 C98 C97 118.1(19) . . ?
C97 C98 C93 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C99 C104 C82 119.8(16) . . ?
C103 C104 C82 120.0(16) . . ?
C103 C104 C99 120.0 . . ?
O22 C105 N3 129(6) . . ?
O22 C105 H105 115.3 . . ?
N3 C105 H105 115.3 . . ?
N3 C106 H10D 109.5 . . ?
N3 C106 H10E 109.5 . . ?
N3 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N3 C107 H10G 109.5 . . ?
N3 C107 H10H 109.5 . . ?
N3 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 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 O6 C16 C11 -172.3(19) . . . . ?
Ni1 O6 C16 C15 9(4) . . . . ?
Ni1 O9 C26 C21 -8(4) . . . . ?
Ni1 O9 C26 C25 170.6(17) . . . . ?
Ni1 O15 C41 O14 -1(5) . . . . ?
Ni1 O15 C41 C44 179.3(15) . . . . ?
Ni1 O18 C73 O19 -13(4) . . . . ?
Ni1 O18 C73 C76 173.5(17) . . . . ?
Ni2 O3 C6 C1 -167.3(19) . . . . ?
Ni2 O3 C6 C5 14(4) . . . . ?
Ni2 O6 C16 C11 -13(4) . . . . ?
Ni2 O6 C16 C15 169.0(19) . . . . ?
Ni2 O14 C41 O15 2(5) . . . . ?
Ni2 O14 C41 C44 -178.7(14) . . . . ?
Ni2 O21 C86 O20 2(4) 3_666 . . . ?
Ni2 O21 C86 C83 -174.5(15) 3_666 . . . ?
Ni3 O3 C6 C1 -7(4) . . . . ?
Ni3 O3 C6 C5 174.6(18) . . . . ?
Ni3 O12 C36 C27 -173(2) . . . . ?
Ni3 O12 C36 C35 2(4) . . . . ?
Ni3 O17 C54 O16 -3(5) 3_666 . . . ?
Ni3 O17 C54 C51 176.8(15) 3_666 . . . ?
Ni3 O20 C86 O21 8(4) 3_666 . . . ?
Ni3 O20 C86 C83 -176.0(16) 3_666 . . . ?
Ni4 O9 C26 C21 -168.6(17) . . . . ?
Ni4 O9 C26 C25 10(3) . . . . ?
Ni4 O12 C36 C27 -3(4) . . . . ?
Ni4 O12 C36 C35 171.7(19) . . . . ?
Ni4 O16 C54 O17 0(5) 3_666 . . . ?
Ni4 O16 C54 C51 179.9(16) 3_666 . . . ?
Ni4 O19 C73 O18 2(4) . . . . ?
Ni4 O19 C73 C76 176.2(15) . . . . ?
S1 C15 C16 O6 3(4) . . . . ?
S1 C15 C16 C11 -176(2) . . . . ?
S1 C21 C22 C23 -180(2) . . . . ?
S1 C21 C26 O9 -1(4) . . . . ?
S1 C21 C26 C25 -179.5(18) . . . . ?
S2 C5 C6 O3 -5(4) . . . . ?
S2 C5 C6 C1 177(2) . . . . ?
S2 C11 C12 C13 -179(2) . . . . ?
S2 C11 C16 O6 3(4) . . . . ?
S2 C11 C16 C15 -179(2) . . . . ?
S3 C1 C2 C3 -176(3) . . . . ?
S3 C1 C6 O3 -2(4) . . . . ?
S3 C1 C6 C5 176(2) . . . . ?
S3 C35 C36 O12 2(4) . . . . ?
S3 C35 C36 C27 177(2) . . . . ?
S4 C25 C26 O9 1(4) . . . . ?
S4 C25 C26 C21 179.0(19) . . . . ?
S4 C27 C28 C33 -179(2) . . . . ?
S4 C27 C36 O12 -3(4) . . . . ?
S4 C27 C36 C35 -178(2) . . . . ?
O1 S3 C1 C2 -150(2) . . . . ?
O1 S3 C1 C6 34(3) . . . . ?
O1 S3 C35 C34 152(2) . . . . ?
O1 S3 C35 C36 -33(3) . . . . ?
O2 S3 O1 Ni3 -179.5(12) . . . . ?
O2 S3 C1 C2 -23(3) . . . . ?
O2 S3 C1 C6 161(2) . . . . ?
O2 S3 C35 C34 27(3) . . . . ?
O2 S3 C35 C36 -158(2) . . . . ?
O4 S2 C5 C4 146(2) . . . . ?
O4 S2 C5 C6 -32(3) . . . . ?
O4 S2 C11 C12 -146(2) . . . . ?
O4 S2 C11 C16 35(3) . . . . ?
O5 S2 O4 Ni2 -179.3(12) . . . . ?
O5 S2 C5 C4 19(2) . . . . ?
O5 S2 C5 C6 -158(3) . . . . ?
O5 S2 C11 C12 -23(3) . . . . ?
O5 S2 C11 C16 159(3) . . . . ?
O7 S1 C15 C14 149(2) . . . . ?
O7 S1 C15 C16 -37(3) . . . . ?
O7 S1 C21 C22 -150.4(19) . . . . ?
O7 S1 C21 C26 33(2) . . . . ?
O8 S1 O7 Ni1 179.7(11) . . . . ?
O8 S1 C15 C14 23(2) . . . . ?
O8 S1 C15 C16 -163(2) . . . . ?
O8 S1 C21 C22 -22(2) . . . . ?
O8 S1 C21 C26 162(2) . . . . ?
O10 S4 C25 C24 147.3(19) . . . . ?
O10 S4 C25 C26 -35(2) . . . . ?
O10 S4 C27 C28 -150(2) . . . . ?
O10 S4 C27 C36 35(3) . . . . ?
O11 S4 O10 Ni4 178.7(11) . . . . ?
O11 S4 C25 C24 18(2) . . . . ?
O11 S4 C25 C26 -164(2) . . . . ?
O11 S4 C27 C28 -22(2) . . . . ?
O11 S4 C27 C36 163(2) . . . . ?
O14 C41 C44 C43 100(3) . . . . ?
O14 C41 C44 C45 -75(3) . . . . ?
O15 C41 C44 C43 -80(3) . . . . ?
O15 C41 C44 C45 105(3) . . . . ?
O18 C73 C76 C75 75(3) . . . . ?
O18 C73 C76 C77 -110(3) . . . . ?
O19 C73 C76 C75 -100(3) . . . . ?
O19 C73 C76 C77 75(4) . . . . ?
N1 C48 C49 C50 173(3) . . . . ?
N1 C48 C53 C42 2(4) . . . . ?
N1 C48 C53 C52 -179(3) . . . . ?
N2 C80 C81 C82 178(3) . . . . ?
N2 C80 C85 C74 5(3) . . . . ?
N2 C80 C85 C84 -178(2) . . . . ?
C1 S3 O1 Ni3 -55.5(17) . . . . ?
C1 S3 C35 C34 -90(3) . . . . ?
C1 S3 C35 C36 85(3) . . . . ?
C1 C2 C3 C4 -1(5) . . . . ?
C1 C2 C3 C7 -179(2) . . . . ?
C2 C1 C6 O3 -178(2) . . . . ?
C2 C1 C6 C5 1(4) . . . . ?
C2 C3 C4 C5 1(5) . . . . ?
C2 C3 C7 C8 -2(4) . . . . ?
C2 C3 C7 C9 119(3) . . . . ?
C2 C3 C7 C10 -121(3) . . . . ?
C3 C4 C5 S2 -178(2) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C4 C3 C7 C8 180(2) . . . . ?
C4 C3 C7 C9 -59(3) . . . . ?
C4 C3 C7 C10 61(3) . . . . ?
C4 C5 C6 O3 178(2) . . . . ?
C4 C5 C6 C1 0(4) . . . . ?
C5 S2 O4 Ni2 56.3(16) . . . . ?
C5 S2 C11 C12 96(2) . . . . ?
C5 S2 C11 C16 -82(3) . . . . ?
C6 C1 C2 C3 0(4) . . . . ?
C7 C3 C4 C5 180(2) . . . . ?
C11 S2 O4 Ni2 -60.8(17) . . . . ?
C11 S2 C5 C4 -97(2) . . . . ?
C11 S2 C5 C6 85(3) . . . . ?
C11 C12 C13 C14 -4(5) . . . . ?
C11 C12 C13 C17 177(2) . . . . ?
C12 C11 C16 O6 -176(2) . . . . ?
C12 C11 C16 C15 3(4) . . . . ?
C12 C13 C14 C15 5(5) . . . . ?
C12 C13 C17 C18 -125(3) . . . . ?
C12 C13 C17 C19 -4(3) . . . . ?
C12 C13 C17 C20 116(3) . . . . ?
C13 C14 C15 S1 173(3) . . . . ?
C13 C14 C15 C16 -2(5) . . . . ?
C14 C13 C17 C18 56(3) . . . . ?
C14 C13 C17 C19 177(3) . . . . ?
C14 C13 C17 C20 -63(3) . . . . ?
C14 C15 C16 O6 177(2) . . . . ?
C14 C15 C16 C11 -2(4) . . . . ?
C15 S1 O7 Ni1 60.1(15) . . . . ?
C15 S1 C21 C22 93(2) . . . . ?
C15 S1 C21 C26 -84(2) . . . . ?
C16 C11 C12 C13 0(4) . . . . ?
C17 C13 C14 C15 -176(2) . . . . ?
C21 S1 O7 Ni1 -56.5(15) . . . . ?
C21 S1 C15 C14 -92(2) . . . . ?
C21 S1 C15 C16 82(3) . . . . ?
C21 C22 C23 C24 0(4) . . . . ?
C21 C22 C23 C29 171(2) . . . . ?
C22 C21 C26 O9 -177(2) . . . . ?
C22 C21 C26 C25 5(4) . . . . ?
C22 C23 C24 C25 1(4) . . . . ?
C22 C23 C29 C30 134(3) . . . . ?
C22 C23 C29 C31 -109(3) . . . . ?
C22 C23 C29 C32 10(3) . . . . ?
C23 C24 C25 S4 178(2) . . . . ?
C23 C24 C25 C26 0(4) . . . . ?
C24 C23 C29 C30 -55(3) . . . . ?
C24 C23 C29 C31 62(3) . . . . ?
C24 C23 C29 C32 -179(2) . . . . ?
C24 C25 C26 O9 179(2) . . . . ?
C24 C25 C26 C21 -3(3) . . . . ?
C25 S4 O10 Ni4 56.4(15) . . . . ?
C25 S4 C27 C28 91(2) . . . . ?
C25 S4 C27 C36 -83(3) . . . . ?
C26 C21 C22 C23 -3(4) . . . . ?
C27 S4 O10 Ni4 -60.1(15) . . . . ?
C27 S4 C25 C24 -96(2) . . . . ?
C27 S4 C25 C26 82(2) . . . . ?
C27 C28 C33 C34 1(5) . . . . ?
C27 C28 C33 C37 176(3) . . . . ?
C28 C27 C36 O12 -177(3) . . . . ?
C28 C27 C36 C35 8(4) . . . . ?
C28 C33 C34 C35 -2(5) . . . . ?
C28 C33 C37 C38 -49(4) . . . . ?
C28 C33 C37 C39 69(4) . . . . ?
C28 C33 C37 C40 -167(3) . . . . ?
C29 C23 C24 C25 -169(2) . . . . ?
C33 C34 C35 S3 -179(2) . . . . ?
C33 C34 C35 C36 5(5) . . . . ?
C34 C33 C37 C38 126(3) . . . . ?
C34 C33 C37 C39 -116(3) . . . . ?
C34 C33 C37 C40 8(4) . . . . ?
C34 C35 C36 O12 177(2) . . . . ?
C34 C35 C36 C27 -8(4) . . . . ?
C35 S3 O1 Ni3 58.4(17) . . . . ?
C35 S3 C1 C2 93(2) . . . . ?
C35 S3 C1 C6 -83(3) . . . . ?
C36 C27 C28 C33 -5(5) . . . . ?
C37 C33 C34 C35 -177(3) . . . . ?
C41 C44 C45 C46 172(3) . . . . ?
C41 C44 C45 C60 -1(4) . . . . ?
C42 C43 C44 C41 -172(3) . . . . ?
C42 C43 C44 C45 3(4) . . . . ?
C43 C42 C47 N1 177(2) . . . . ?
C43 C42 C47 C46 5(5) . . . . ?
C43 C42 C53 C48 -178(3) . . . . ?
C43 C42 C53 C52 2(6) . . . . ?
C43 C44 C45 C46 -3(4) . . . . ?
C43 C44 C45 C60 -176(2) . . . . ?
C44 C45 C46 C47 4(4) . . . . ?
C44 C45 C60 C55 -53(3) . . . . ?
C44 C45 C60 C59 124(2) . . . . ?
C45 C46 C47 N1 -175(3) . . . . ?
C45 C46 C47 C42 -5(5) . . . . ?
C46 C45 C60 C55 133(2) . . . . ?
C46 C45 C60 C59 -50(3) . . . . ?
C47 N1 C48 C49 -173(3) . . . . ?
C47 N1 C48 C53 -3(3) . . . . ?
C47 N1 C66 C61 -61(3) . . . . ?
C47 N1 C66 C65 121(3) . . . . ?
C47 C42 C43 C44 -4(4) . . . . ?
C47 C42 C53 C48 0(4) . . . . ?
C47 C42 C53 C52 -179(3) . . . . ?
C48 N1 C47 C42 3(3) . . . . ?
C48 N1 C47 C46 174(3) . . . . ?
C48 N1 C66 C61 114(3) . . . . ?
C48 N1 C66 C65 -64(3) . . . . ?
C48 C49 C50 C51 1(5) . . . . ?
C48 C49 C50 C72 -177(3) . . . . ?
C49 C48 C53 C42 173(3) . . . . ?
C49 C48 C53 C52 -8(5) . . . . ?
C49 C50 C51 C52 -3(5) . . . . ?
C49 C50 C51 C54 -172(3) . . . . ?
C49 C50 C72 C67 52(3) . . . . ?
C49 C50 C72 C71 -128(2) . . . . ?
C50 C51 C52 C53 -1(4) . . . . ?
C50 C51 C54 O16 65(4) . . . . ?
C50 C51 C54 O17 -115(3) . . . . ?
C51 C50 C72 C67 -126(3) . . . . ?
C51 C50 C72 C71 54(3) . . . . ?
C51 C52 C53 C42 -175(3) . . . . ?
C51 C52 C53 C48 6(5) . . . . ?
C52 C51 C54 O16 -104(4) . . . . ?
C52 C51 C54 O17 76(4) . . . . ?
C53 C42 C43 C44 174(3) . . . . ?
C53 C42 C47 N1 -1(3) . . . . ?
C53 C42 C47 C46 -174(3) . . . . ?
C53 C48 C49 C50 4(5) . . . . ?
C54 C51 C52 C53 169(3) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C45 177(2) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C45 -177(2) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C45 C46 C47 177(2) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 N1 -178(2) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N1 178(2) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 N1 C47 C42 178(2) . . . . ?
C66 N1 C47 C46 -10(5) . . . . ?
C66 N1 C48 C49 12(5) . . . . ?
C66 N1 C48 C53 -178(3) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C50 -180(2) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C50 180(2) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C50 C51 C52 175(3) . . . . ?
C72 C50 C51 C54 6(4) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C76 C77 C78 -178(3) . . . . ?
C73 C76 C77 C92 15(4) . . . . ?
C74 C75 C76 C73 174(3) . . . . ?
C74 C75 C76 C77 -1(4) . . . . ?
C75 C74 C79 N2 180(3) . . . . ?
C75 C74 C79 C78 6(5) . . . . ?
C75 C74 C85 C80 175(3) . . . . ?
C75 C74 C85 C84 -2(6) . . . . ?
C75 C76 C77 C78 -3(5) . . . . ?
C75 C76 C77 C92 -170(2) . . . . ?
C76 C77 C78 C79 7(5) . . . . ?
C76 C77 C92 C87 44(3) . . . . ?
C76 C77 C92 C91 -131(2) . . . . ?
C77 C78 C79 N2 178(3) . . . . ?
C77 C78 C79 C74 -9(4) . . . . ?
C78 C77 C92 C87 -125(2) . . . . ?
C78 C77 C92 C91 60(3) . . . . ?
C79 N2 C80 C81 173(3) . . . . ?
C79 N2 C80 C85 -7(3) . . . . ?
C79 N2 C98 C93 -58(3) . . . . ?
C79 N2 C98 C97 117(3) . . . . ?
C79 C74 C75 C76 0(4) . . . . ?
C79 C74 C85 C80 -1(3) . . . . ?
C79 C74 C85 C84 -178(3) . . . . ?
C80 N2 C79 C74 6(3) . . . . ?
C80 N2 C79 C78 180(3) . . . . ?
C80 N2 C98 C93 98(3) . . . . ?
C80 N2 C98 C97 -87(3) . . . . ?
C80 C81 C82 C83 2(4) . . . . ?
C80 C81 C82 C104 178(2) . . . . ?
C81 C80 C85 C74 -175(3) . . . . ?
C81 C80 C85 C84 3(5) . . . . ?
C81 C82 C83 C84 -3(4) . . . . ?
C81 C82 C83 C86 176(3) . . . . ?
C81 C82 C104 C99 -39(3) . . . . ?
C81 C82 C104 C103 136(2) . . . . ?
C82 C83 C84 C85 3(4) . . . . ?
C82 C83 C86 O20 115(3) . . . . ?
C82 C83 C86 O21 -68(4) . . . . ?
C83 C82 C104 C99 137(2) . . . . ?
C83 C82 C104 C103 -49(3) . . . . ?
C83 C84 C85 C74 174(3) . . . . ?
C83 C84 C85 C80 -3(4) . . . . ?
C84 C83 C86 O20 -67(3) . . . . ?
C84 C83 C86 O21 110(3) . . . . ?
C85 C74 C75 C76 -176(3) . . . . ?
C85 C74 C79 N2 -3(3) . . . . ?
C85 C74 C79 C78 -177(3) . . . . ?
C85 C80 C81 C82 -3(5) . . . . ?
C86 C83 C84 C85 -175(3) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C87 C92 C77 -175(2) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C77 175(2) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C92 C77 C78 C79 175(2) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 N2 175(2) . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 N2 -175(2) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 N2 C79 C74 166(3) . . . . ?
C98 N2 C79 C78 -21(5) . . . . ?
C98 N2 C80 C81 12(5) . . . . ?
C98 N2 C80 C85 -168(2) . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C99 C104 C82 175(2) . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C82 -175(2) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C104 C82 C83 C84 -178(2) . . . . ?
C104 C82 C83 C86 0(4) . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C106 N3 C105 O22 8(8) . . . . ?
C107 N3 C105 O22 180(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1104 electrons were 
found in a volume of 3954Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[C3H7NO] per Asymmetric Unit 
which account for 1120 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 1976.9 551.5 '14 C3H7NO'
2 0.500 0.500 0.500 1976.9 551.5 '14 C3H7NO'
3 0.278 0.612 0.689 7.2 0.0 ?
4 0.278 0.887 0.189 7.2 0.0 ?
5 0.722 0.112 0.811 7.2 0.0 ?
6 0.722 0.388 0.311 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_eric506             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.849 Why?  
RESPONSE: This compound consistently deposits as weakly diffracting 
crystals. The data herein represent the best of several trials.
;
_vrf_PLAT201_eric506             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         77 Report
RESPONSE: To maintain a reasonable data/parameter ratio, phenyl rings, 
t-butyl groups and the located DMF solvent molecule atoms were treated 
with isotropic parameters.
;
_vrf_THETM01_eric506             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This compound consistently deposits as weakly diffracting 
crystals. The data herein represent the best of several trials.
;
####################################################################### 
# 
# 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_eric525
_database_code_depnum_ccdc_archive 'CCDC 2181536'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C208 H164 Mn8 N4 O42 S8, 14[C3H7NO]'
_chemical_formula_sum            'C208 H164 Mn8 N4 O42 S8'
_chemical_formula_weight         4087.42
_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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.514
_cell_length_b                   22.114
_cell_length_c                   24.366
_cell_angle_alpha                90
_cell_angle_beta                 99.54
_cell_angle_gamma                90
_cell_volume                     11963.5
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      59.01
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1556 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.7342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0980
0.00 2.00 -1.00 0.0960
0.00 -2.00 1.00 0.0570
0.00 -3.00 -2.00 0.0790
0.00 1.00 1.00 0.0700
0.00 -2.00 -3.00 0.0690
0.00 2.00 3.00 0.0620
-3.00 0.00 1.00 0.0220
3.00 0.00 -1.00 0.0160
-1.00 0.00 0.00 0.0010
1.00 0.00 0.00 0.0240

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            144863
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        59.332
_diffrn_reflns_theta_max         59.332
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12232
_reflns_number_total             16571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.790
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         16571
_refine_ls_number_restraints     2241
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1467
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+383.1361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3197
_refine_ls_wR_factor_ref         0.3434
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C3 \\sim C17-C13 \\sim C27-C23 \\sim C37-C33
 with sigma of 0.02
 C17-C18 \\sim C17-C19 \\sim C17-C20
 with sigma of 0.02
 C27-C28 \\sim C27-C29 \\sim C27-C30
 with sigma of 0.02
 C18-C19 \\sim C19-C20 \\sim C20-C18
 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C7-C10
 with sigma of 0.02
 C37-C38 \\sim C37-C39 \\sim C37-C40
 with sigma of 0.02
 C28-C29 \\sim C29-C30 \\sim C30-C28
 with sigma of 0.02
 C38-C39 \\sim C39-C40 \\sim C40-C38
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.0005 and sigma
for terminal atoms of 0.001 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32), C34(H34),
 C43(H43), C46(H46), C52(H52), C49(H49), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C78(H78), C84(H84), C81(H81),
  C88(H88), C89(H89), C90(H90), C91(H91), C87(H87), C93(H93), C94(H94),
 C95(H95), C96(H96), C97(H97), C103(H103), C102(H102), C101(H101), C100(H100),
 C99(H99)
5.b Fitted hexagon refined as free rotating group:
 C6(C1,C2,C3,C4,C5), C16(C11,C12,C13,C14,C15), C26(C21,C22,C23,C24,C25),
 C35(C36,C31,C32,C33,C34), C42(C43,C44,C45,C46,C47), C53(C52,C51,C50,C49,C48),
 C55(C56,C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72),
 C74(C75,C76,C77,C78,C79), C85(C84,C83,C82,C81,C80), C88(C89,C90,C91,C92,C87),
 C93(C94,C95,C96,C97,C98), C103(C102,C101,C100,C99,C104)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.74788(9) 0.50305(9) 0.62233(8) 0.0239(4) Uani 1 1 d . . . . .
Mn2 Mn 0.67501(9) 0.50541(9) 0.71981(8) 0.0235(4) Uani 1 1 d . . . . .
Mn3 Mn 0.65028(8) 0.36736(8) 0.70422(8) 0.0226(4) Uani 1 1 d . . . . .
Mn4 Mn 0.72139(9) 0.36691(8) 0.60432(7) 0.0224(4) Uani 1 1 d . . . . .
S1 S 0.88619(14) 0.53702(14) 0.66238(13) 0.0292(4) Uani 1 1 d . U . . .
S2 S 0.75176(14) 0.53638(14) 0.83819(12) 0.0294(4) Uani 1 1 d . U . . .
S3 S 0.70939(14) 0.28810(14) 0.80740(12) 0.0291(4) Uani 1 1 d . U . . .
S4 S 0.84233(14) 0.28855(14) 0.63064(12) 0.0285(4) Uani 1 1 d . U . . .
O1 O 0.8301(4) 0.5517(4) 0.6243(3) 0.0292(4) Uani 1 1 d . U . . .
O2 O 0.9382(4) 0.5717(4) 0.6565(3) 0.0297(6) Uani 1 1 d . U . . .
O3 O 0.7682(4) 0.5188(4) 0.7128(3) 0.0286(4) Uani 1 1 d . U . . .
O4 O 0.6976(4) 0.5504(4) 0.7980(3) 0.0293(4) Uani 1 1 d . U . . .
O5 O 0.7617(4) 0.5716(4) 0.8873(3) 0.0300(6) Uani 1 1 d . U . . .
O6 O 0.7050(4) 0.4234(4) 0.7688(3) 0.0286(4) Uani 1 1 d . U . . .
O7 O 0.6542(4) 0.2984(4) 0.7669(3) 0.0289(4) Uani 1 1 d . U . . .
O8 O 0.7068(4) 0.2400(4) 0.8458(3) 0.0297(6) Uani 1 1 d . U . . .
O9 O 0.7319(4) 0.3252(4) 0.6870(3) 0.0281(4) Uani 1 1 d . U . . .
O10 O 0.7870(4) 0.3000(4) 0.5906(3) 0.0282(4) Uani 1 1 d . U . . .
O11 O 0.8800(4) 0.2407(4) 0.6165(3) 0.0288(6) Uani 1 1 d . U . . .
O12 O 0.8033(4) 0.4217(4) 0.6356(3) 0.0282(4) Uani 1 1 d . U . . .
O13 O 0.6759(4) 0.4406(4) 0.6464(3) 0.0251(6) Uani 1 1 d . . . . .
O14 O 0.5821(4) 0.4996(4) 0.7254(3) 0.0325(5) Uani 1 1 d . U . . .
O15 O 0.5687(4) 0.3999(4) 0.7242(3) 0.0324(5) Uani 1 1 d . U . . .
O16 O 0.2881(4) 0.5998(4) 0.4777(3) 0.0346(6) Uani 1 1 d . U . . .
O17 O 0.2588(4) 0.5051(4) 0.4647(3) 0.0348(6) Uani 1 1 d . U . . .
O18 O 0.6556(4) 0.5930(4) 0.6852(4) 0.0350(5) Uani 1 1 d . U . . .
O19 O 0.6904(4) 0.5779(4) 0.6077(4) 0.0351(6) Uani 1 1 d . U . . .
O20 O 0.3547(4) 0.6864(4) 0.4235(4) 0.0341(6) Uani 1 1 d . U . . .
O21 O 0.4044(4) 0.6902(4) 0.3520(4) 0.0340(6) Uani 1 1 d . U . . .
N1 N 0.3012(5) 0.4791(5) 0.7201(4) 0.0343(5) Uani 1 1 d . U . . .
N2 N 0.5828(5) 0.8310(5) 0.5384(4) 0.0356(5) Uani 1 1 d . U . . .
C6 C 0.8191(3) 0.5362(4) 0.7499(3) 0.0291(4) Uani 1 1 d G U . . .
C1 C 0.8731(3) 0.5446(4) 0.7303(2) 0.0294(4) Uani 1 1 d G U . . .
C2 C 0.9245(3) 0.5616(4) 0.7668(3) 0.0299(4) Uani 1 1 d G U . . .
H2 H 0.961434 0.567310 0.753452 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9220(3) 0.5701(4) 0.8229(3) 0.0304(4) Uani 1 1 d DG U . . .
C4 C 0.8680(3) 0.5617(4) 0.8425(2) 0.0300(4) Uani 1 1 d G U . . .
H4 H 0.866304 0.567560 0.880845 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8166(3) 0.5448(4) 0.8060(3) 0.0295(4) Uani 1 1 d G U . . .
C7 C 0.9780(5) 0.5948(5) 0.8641(4) 0.0313(5) Uani 1 1 d D U . . .
C8 C 0.9757(6) 0.6634(5) 0.8665(5) 0.0322(7) Uani 1 1 d D U . . .
H8A H 0.970410 0.679870 0.828608 0.048 Uiso 1 1 calc R U . . .
H8B H 1.013433 0.678741 0.887883 0.048 Uiso 1 1 calc R U . . .
H8C H 0.941881 0.675975 0.884449 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9802(6) 0.5702(5) 0.9218(4) 0.0322(7) Uani 1 1 d D U . . .
H9A H 1.012320 0.590443 0.947282 0.048 Uiso 1 1 calc R U . . .
H9B H 0.988278 0.526607 0.921755 0.048 Uiso 1 1 calc R U . . .
H9C H 0.941486 0.577310 0.934037 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0368(5) 0.5786(5) 0.8449(5) 0.0322(7) Uani 1 1 d D U . . .
H10A H 1.034533 0.589849 0.805740 0.048 Uiso 1 1 calc R U . . .
H10B H 1.043771 0.535033 0.849199 0.048 Uiso 1 1 calc R U . . .
H10C H 1.069954 0.600584 0.867530 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7272(4) 0.4125(3) 0.8241(2) 0.0291(4) Uani 1 1 d G U . . .
C11 C 0.7475(4) 0.4611(3) 0.8584(3) 0.0295(4) Uani 1 1 d G U . . .
C12 C 0.7697(4) 0.4514(3) 0.9144(3) 0.0301(4) Uani 1 1 d G U . . .
H12 H 0.783590 0.484527 0.937851 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7714(4) 0.3932(3) 0.9362(2) 0.0306(4) Uani 1 1 d DG U . . .
C14 C 0.7511(4) 0.3446(3) 0.9019(3) 0.0300(4) Uani 1 1 d G U . . .
H14 H 0.752292 0.304862 0.916739 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7290(4) 0.3543(3) 0.8459(3) 0.0294(4) Uani 1 1 d G U . . .
C17 C 0.7968(5) 0.3794(5) 0.9991(4) 0.0315(5) Uani 1 1 d D U . . .
C18 C 0.8158(5) 0.4377(5) 1.0310(5) 0.0323(7) Uani 1 1 d D U . . .
H18A H 0.824553 0.429113 1.070999 0.049 Uiso 1 1 calc R U . . .
H18B H 0.783084 0.467400 1.023679 0.049 Uiso 1 1 calc R U . . .
H18C H 0.851887 0.454102 1.018804 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8511(5) 0.3370(5) 1.0037(5) 0.0322(7) Uani 1 1 d D U . . .
H19A H 0.883206 0.356594 0.987513 0.048 Uiso 1 1 calc R U . . .
H19B H 0.839141 0.299403 0.983473 0.048 Uiso 1 1 calc R U . . .
H19C H 0.865734 0.327718 1.042918 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7474(5) 0.3485(5) 1.0258(5) 0.0324(7) Uani 1 1 d D U . . .
H20A H 0.735854 0.310290 1.006469 0.049 Uiso 1 1 calc R U . . .
H20B H 0.712161 0.375057 1.022648 0.049 Uiso 1 1 calc R U . . .
H20C H 0.762638 0.340347 1.065104 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7748(3) 0.2887(4) 0.7180(3) 0.0287(4) Uani 1 1 d G U . . .
C21 C 0.7701(3) 0.2733(4) 0.7724(3) 0.0292(4) Uani 1 1 d G U . . .
C22 C 0.8159(3) 0.2409(4) 0.8048(2) 0.0298(4) Uani 1 1 d G U . . .
H22 H 0.812661 0.230419 0.841966 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8666(3) 0.2239(4) 0.7828(3) 0.0303(4) Uani 1 1 d DG U . . .
C24 C 0.8713(3) 0.2393(4) 0.7284(3) 0.0297(4) Uani 1 1 d G U . . .
H24 H 0.905949 0.227637 0.713301 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8255(3) 0.2717(4) 0.6960(2) 0.0289(4) Uani 1 1 d G U . . .
C27 C 0.9191(5) 0.1886(5) 0.8203(4) 0.0313(5) Uani 1 1 d D U . . .
C28 C 0.9248(6) 0.2095(6) 0.8806(4) 0.0325(7) Uani 1 1 d D U . . .
H28A H 0.931789 0.253290 0.882493 0.049 Uiso 1 1 calc R U . . .
H28B H 0.958789 0.188733 0.903230 0.049 Uiso 1 1 calc R U . . .
H28C H 0.887646 0.200054 0.894741 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9064(6) 0.1217(5) 0.8182(5) 0.0325(7) Uani 1 1 d D U . . .
H29A H 0.870204 0.113524 0.834453 0.049 Uiso 1 1 calc R U . . .
H29B H 0.940715 0.100011 0.839303 0.049 Uiso 1 1 calc R U . . .
H29C H 0.899940 0.108017 0.779388 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9795(5) 0.1996(5) 0.8026(5) 0.0320(7) Uani 1 1 d D U . . .
H30A H 0.992778 0.240949 0.812392 0.048 Uiso 1 1 calc R U . . .
H30B H 0.975668 0.194049 0.762245 0.048 Uiso 1 1 calc R U . . .
H30C H 1.009071 0.170846 0.821617 0.048 Uiso 1 1 calc R U . . .
C35 C 0.9041(3) 0.4603(3) 0.6539(3) 0.0291(4) Uani 1 1 d G U . . .
C36 C 0.8643(2) 0.4121(3) 0.6426(3) 0.0286(4) Uani 1 1 d G U . . .
C31 C 0.8863(3) 0.3536(3) 0.6403(3) 0.0288(4) Uani 1 1 d G U . . .
C32 C 0.9480(3) 0.3433(3) 0.6495(3) 0.0293(4) Uani 1 1 d G U . . .
H32 H 0.963047 0.303250 0.647954 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9878(2) 0.3914(3) 0.6608(3) 0.0298(4) Uani 1 1 d DG U . . .
C34 C 0.9658(3) 0.4500(3) 0.6630(3) 0.0295(4) Uani 1 1 d G U . . .
H34 H 0.993001 0.482919 0.670805 0.035 Uiso 1 1 calc R U . . .
C37 C 1.0570(5) 0.3772(5) 0.6707(4) 0.0304(5) Uani 1 1 d D U . . .
C38 C 1.0951(6) 0.4338(5) 0.6893(5) 0.0310(7) Uani 1 1 d D U . . .
H38A H 1.087338 0.464837 0.660262 0.046 Uiso 1 1 calc R U . . .
H38B H 1.137887 0.423041 0.695450 0.046 Uiso 1 1 calc R U . . .
H38C H 1.084196 0.449474 0.723897 0.046 Uiso 1 1 calc R U . . .
C39 C 1.0734(6) 0.3297(5) 0.7167(4) 0.0310(7) Uani 1 1 d D U . . .
H39A H 1.068538 0.347144 0.752656 0.047 Uiso 1 1 calc R U . . .
H39B H 1.115300 0.316993 0.717994 0.047 Uiso 1 1 calc R U . . .
H39C H 1.046777 0.294585 0.708763 0.047 Uiso 1 1 calc R U . . .
C40 C 1.0755(6) 0.3526(5) 0.6179(4) 0.0311(7) Uani 1 1 d D U . . .
H40A H 1.072805 0.384899 0.589996 0.047 Uiso 1 1 calc R U . . .
H40B H 1.048547 0.319423 0.603422 0.047 Uiso 1 1 calc R U . . .
H40C H 1.116985 0.337732 0.626099 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5510(6) 0.4530(6) 0.7277(5) 0.0325(5) Uani 1 1 d . U . . .
C42 C 0.3874(3) 0.4879(4) 0.6842(3) 0.0338(5) Uani 1 1 d G U . . .
C43 C 0.4492(3) 0.4845(4) 0.6853(3) 0.0334(5) Uani 1 1 d G U . . .
H43 H 0.466066 0.497728 0.654079 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4864(2) 0.4616(4) 0.7319(3) 0.0331(5) Uani 1 1 d G U . . .
C45 C 0.4618(3) 0.4422(4) 0.7775(3) 0.0336(5) Uani 1 1 d G U . . .
C46 C 0.3999(3) 0.4456(4) 0.7765(3) 0.0337(5) Uani 1 1 d G U . . .
H46 H 0.383103 0.432383 0.807681 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3628(2) 0.4685(4) 0.7299(3) 0.0339(5) Uani 1 1 d G U . . .
C53 C 0.3380(3) 0.5065(4) 0.6427(3) 0.0341(5) Uani 1 1 d G U . . .
C52 C 0.3337(3) 0.5250(4) 0.5877(3) 0.0344(5) Uani 1 1 d G U . . .
H52 H 0.368773 0.526917 0.570841 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2780(3) 0.5407(4) 0.5573(2) 0.0347(5) Uani 1 1 d G U . . .
C50 C 0.2266(3) 0.5379(4) 0.5820(3) 0.0352(5) Uani 1 1 d G U . . .
C49 C 0.2309(3) 0.5194(4) 0.6370(3) 0.0348(5) Uani 1 1 d G U . . .
H49 H 0.195843 0.517530 0.653849 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2866(3) 0.5037(4) 0.6674(2) 0.0344(5) Uani 1 1 d G U . . .
C54 C 0.2743(6) 0.5498(6) 0.4951(5) 0.0347(6) Uani 1 1 d . U . . .
C55 C 0.5534(4) 0.4466(3) 0.8511(3) 0.0343(6) Uani 1 1 d G U . . .
H55 H 0.561287 0.485743 0.837851 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5931(3) 0.4207(3) 0.8945(3) 0.0345(6) Uani 1 1 d G U . . .
H56 H 0.628156 0.442108 0.910876 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5815(3) 0.3635(4) 0.9138(3) 0.0346(6) Uani 1 1 d G U . . .
H57 H 0.608635 0.345796 0.943461 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5302(4) 0.3322(3) 0.8898(3) 0.0344(6) Uani 1 1 d G U . . .
H58 H 0.522244 0.293118 0.903022 0.041 Uiso 1 1 calc R U . . .
C59 C 0.4904(3) 0.3581(4) 0.8464(3) 0.0343(6) Uani 1 1 d G U . . .
H59 H 0.455374 0.336752 0.829996 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5020(3) 0.4153(4) 0.8271(3) 0.0341(5) Uani 1 1 d G U . . .
C61 C 0.2563(3) 0.4068(3) 0.7750(3) 0.0350(6) Uani 1 1 d G U . . .
H61 H 0.280689 0.376245 0.762818 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2160(4) 0.3922(3) 0.8104(3) 0.0352(6) Uani 1 1 d G U . . .
H62 H 0.212781 0.351620 0.822376 0.042 Uiso 1 1 calc R U . . .
C63 C 0.1803(3) 0.4370(4) 0.8283(3) 0.0352(6) Uani 1 1 d G U . . .
H63 H 0.152681 0.426974 0.852497 0.042 Uiso 1 1 calc R U . . .
C64 C 0.1849(3) 0.4964(3) 0.8108(3) 0.0351(6) Uani 1 1 d G U . . .
H64 H 0.160490 0.526954 0.823061 0.042 Uiso 1 1 calc R U . . .
C65 C 0.2252(4) 0.5110(3) 0.7755(3) 0.0349(6) Uani 1 1 d G U . . .
H65 H 0.228397 0.551581 0.763503 0.042 Uiso 1 1 calc R U . . .
C66 C 0.2609(3) 0.4662(4) 0.7576(3) 0.0347(5) Uani 1 1 d G U . . .
C67 C 0.1138(3) 0.5292(3) 0.5557(3) 0.0366(6) Uani 1 1 d G U . . .
H67 H 0.116174 0.491679 0.574998 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0581(3) 0.5518(4) 0.5311(4) 0.0370(6) Uani 1 1 d G U . . .
H68 H 0.022428 0.529713 0.533538 0.044 Uiso 1 1 calc R U . . .
C69 C 0.0546(3) 0.6066(4) 0.5028(3) 0.0371(6) Uani 1 1 d G U . . .
H69 H 0.016576 0.622029 0.486012 0.045 Uiso 1 1 calc R U . . .
C70 C 0.1068(3) 0.6388(3) 0.4992(3) 0.0370(6) Uani 1 1 d G U . . .
H70 H 0.104469 0.676314 0.479947 0.044 Uiso 1 1 calc R U . . .
C71 C 0.1625(3) 0.6162(4) 0.5239(4) 0.0366(6) Uani 1 1 d G U . . .
H71 H 0.198215 0.638282 0.521406 0.044 Uiso 1 1 calc R U . . .
C72 C 0.1660(3) 0.5614(4) 0.5521(3) 0.0362(6) Uani 1 1 d G U . . .
C73 C 0.6648(6) 0.6107(6) 0.6400(6) 0.0352(5) Uani 1 1 d . U . . .
C74 C 0.5787(3) 0.7297(3) 0.5500(3) 0.0354(5) Uani 1 1 d G U . . .
C75 C 0.5976(4) 0.6741(3) 0.5733(3) 0.0355(5) Uani 1 1 d G U . . .
H75 H 0.578695 0.637977 0.558260 0.043 Uiso 1 1 calc R U . . .
C76 C 0.6441(4) 0.6714(3) 0.6185(3) 0.0357(5) Uani 1 1 d G U . . .
C77 C 0.6718(3) 0.7243(3) 0.6405(3) 0.0366(5) Uani 1 1 d G U . . .
C78 C 0.6529(4) 0.7799(3) 0.6173(3) 0.0362(5) Uani 1 1 d G U . . .
H78 H 0.671783 0.816070 0.632276 0.043 Uiso 1 1 calc R U . . .
C79 C 0.6064(4) 0.7826(3) 0.5720(3) 0.0357(5) Uani 1 1 d G U . . .
C85 C 0.5311(3) 0.7472(3) 0.5074(3) 0.0350(5) Uani 1 1 d G U . . .
C84 C 0.4860(4) 0.7143(2) 0.4745(3) 0.0347(5) Uani 1 1 d G U . . .
H84 H 0.482375 0.672054 0.480463 0.042 Uiso 1 1 calc R U . . .
C83 C 0.4463(3) 0.7431(3) 0.4329(3) 0.0344(5) Uani 1 1 d G U . . .
C82 C 0.4516(3) 0.8048(3) 0.4243(3) 0.0344(5) Uani 1 1 d G U . . .
C81 C 0.4966(4) 0.8377(2) 0.4571(3) 0.0347(5) Uani 1 1 d G U . . .
H81 H 0.500268 0.879950 0.451197 0.042 Uiso 1 1 calc R U . . .
C80 C 0.5364(3) 0.8089(3) 0.4987(3) 0.0351(5) Uani 1 1 d G U . . .
C86 C 0.3978(6) 0.7043(6) 0.3999(5) 0.0341(6) Uani 1 1 d . U . . .
C88 C 0.8155(3) 0.6947(4) 0.7402(3) 0.0389(6) Uani 1 1 d G U . . .
H88 H 0.854210 0.678051 0.739195 0.047 Uiso 1 1 calc R U . . .
C89 C 0.8010(3) 0.7156(4) 0.7901(3) 0.0391(6) Uani 1 1 d G U . . .
H89 H 0.829847 0.713234 0.823270 0.047 Uiso 1 1 calc R U . . .
C90 C 0.7444(4) 0.7399(4) 0.7916(3) 0.0390(6) Uani 1 1 d G U . . .
H90 H 0.734491 0.754217 0.825688 0.047 Uiso 1 1 calc R U . . .
C91 C 0.7022(3) 0.7434(4) 0.7430(3) 0.0386(6) Uani 1 1 d G U . . .
H91 H 0.663499 0.760017 0.744031 0.046 Uiso 1 1 calc R U . . .
C92 C 0.7167(3) 0.7225(4) 0.6931(3) 0.0380(6) Uani 1 1 d G U . . .
C87 C 0.7733(4) 0.6981(4) 0.6917(3) 0.0385(6) Uani 1 1 d G U . . .
H87 H 0.783217 0.683851 0.657536 0.046 Uiso 1 1 calc R U . . .
C93 C 0.6591(3) 0.9095(3) 0.5604(4) 0.0365(6) Uani 1 1 d G U . . .
H93 H 0.689526 0.880009 0.559111 0.044 Uiso 1 1 calc R U . . .
C94 C 0.6750(3) 0.9691(3) 0.5738(4) 0.0366(6) Uani 1 1 d G U . . .
H94 H 0.716277 0.980312 0.581689 0.044 Uiso 1 1 calc R U . . .
C95 C 0.6305(4) 1.0123(3) 0.5756(4) 0.0367(6) Uani 1 1 d G U . . .
H95 H 0.641376 1.053003 0.584788 0.044 Uiso 1 1 calc R U . . .
C96 C 0.5701(3) 0.9959(3) 0.5641(4) 0.0365(6) Uani 1 1 d G U . . .
H96 H 0.539724 1.025391 0.565309 0.044 Uiso 1 1 calc R U . . .
C97 C 0.5542(3) 0.9363(3) 0.5506(4) 0.0364(6) Uani 1 1 d G U . . .
H97 H 0.512971 0.925088 0.542732 0.044 Uiso 1 1 calc R U . . .
C98 C 0.5987(4) 0.8931(3) 0.5488(4) 0.0362(6) Uani 1 1 d G U . . .
C103 C 0.3519(3) 0.8246(4) 0.3630(3) 0.0344(6) Uani 1 1 d G U . . .
H103 H 0.332550 0.801178 0.387497 0.041 Uiso 1 1 calc R U . . .
C102 C 0.3186(3) 0.8483(4) 0.3146(3) 0.0344(6) Uani 1 1 d G U . . .
H102 H 0.276525 0.841129 0.306103 0.041 Uiso 1 1 calc R U . . .
C101 C 0.3470(3) 0.8826(4) 0.2787(3) 0.0345(7) Uani 1 1 d G U . . .
H101 H 0.324255 0.898815 0.245663 0.041 Uiso 1 1 calc R U . . .
C100 C 0.4086(3) 0.8931(4) 0.2912(3) 0.0345(6) Uani 1 1 d G U . . .
H100 H 0.428010 0.916551 0.266617 0.041 Uiso 1 1 calc R U . . .
C99 C 0.4419(3) 0.8694(4) 0.3395(3) 0.0344(6) Uani 1 1 d G U . . .
H99 H 0.484036 0.876599 0.348011 0.041 Uiso 1 1 calc R U . . .
C104 C 0.4136(3) 0.8351(4) 0.3754(3) 0.0344(6) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.134(8) . ?
Mn1 O3 2.205(8) . ?
Mn1 O12 2.183(8) . ?
Mn1 O13 2.279(8) . ?
Mn1 O17 2.108(9) 3_666 ?
Mn1 O19 2.094(9) . ?
Mn2 O3 2.154(8) . ?
Mn2 O4 2.134(8) . ?
Mn2 O6 2.213(8) . ?
Mn2 O13 2.295(8) . ?
Mn2 O14 2.123(9) . ?
Mn2 O18 2.129(8) . ?
Mn3 O6 2.210(8) . ?
Mn3 O7 2.150(8) . ?
Mn3 O9 2.162(8) . ?
Mn3 O13 2.283(8) . ?
Mn3 O15 2.104(8) . ?
Mn3 O21 2.111(9) 3_666 ?
Mn4 O9 2.193(8) . ?
Mn4 O10 2.156(8) . ?
Mn4 O12 2.231(8) . ?
Mn4 O13 2.259(8) . ?
Mn4 O16 2.106(8) 3_666 ?
Mn4 O20 2.096(9) 3_666 ?
S1 O1 1.474(9) . ?
S1 O2 1.427(9) . ?
S1 C1 1.738(6) . ?
S1 C35 1.763(6) . ?
S2 O4 1.465(9) . ?
S2 O5 1.413(9) . ?
S2 C5 1.777(6) . ?
S2 C11 1.744(6) . ?
S3 O7 1.471(9) . ?
S3 O8 1.424(9) . ?
S3 C15 1.755(6) . ?
S3 C21 1.757(6) . ?
S4 O10 1.470(8) . ?
S4 O11 1.433(9) . ?
S4 C25 1.737(6) . ?
S4 C31 1.740(6) . ?
O3 C6 1.390(9) . ?
O6 C16 1.380(9) . ?
O9 C26 1.383(9) . ?
O12 C36 1.373(9) . ?
O14 C41 1.252(15) . ?
O15 C41 1.247(15) . ?
O16 C54 1.244(16) . ?
O17 C54 1.249(16) . ?
O18 C73 1.218(15) . ?
O19 C73 1.278(16) . ?
O20 C86 1.270(16) . ?
O21 C86 1.242(15) . ?
N1 C47 1.387(12) . ?
N1 C48 1.384(12) . ?
N1 C66 1.417(12) . ?
N2 C79 1.399(12) . ?
N2 C80 1.389(12) . ?
N2 C98 1.431(12) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.573(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C7 C8 1.519(12) . ?
C7 C9 1.502(12) . ?
C7 C10 1.516(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 C11 1.3900 . ?
C16 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C17 1.576(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C17 C18 1.531(12) . ?
C17 C19 1.531(12) . ?
C17 C20 1.537(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 C21 1.3900 . ?
C26 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C27 1.577(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C27 C28 1.525(12) . ?
C27 C29 1.506(12) . ?
C27 C30 1.512(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C34 1.3900 . ?
C36 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C37 1.568(11) . ?
C34 H34 0.9500 . ?
C37 C38 1.541(12) . ?
C37 C39 1.536(12) . ?
C37 C40 1.518(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.486(14) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 C53 1.434(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C60 1.506(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C53 C52 1.3900 . ?
C53 C48 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 C50 1.3900 . ?
C51 C54 1.518(14) . ?
C50 C49 1.3900 . ?
C50 C72 1.527(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C73 C76 1.488(14) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C74 C85 1.418(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C92 1.496(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C85 C84 1.3900 . ?
C85 C80 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C83 C86 1.511(14) . ?
C82 C81 1.3900 . ?
C82 C104 1.504(7) . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C88 C87 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 C87 1.3900 . ?
C87 H87 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C103 C104 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C104 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 82.1(3) . . ?
O1 Mn1 O12 86.6(3) . . ?
O1 Mn1 O13 162.0(3) . . ?
O3 Mn1 O13 82.9(3) . . ?
O12 Mn1 O3 87.9(3) . . ?
O12 Mn1 O13 82.8(3) . . ?
O17 Mn1 O1 89.0(3) 3_666 . ?
O17 Mn1 O3 171.1(3) 3_666 . ?
O17 Mn1 O12 91.2(3) 3_666 . ?
O17 Mn1 O13 105.8(3) 3_666 . ?
O19 Mn1 O1 96.6(3) . . ?
O19 Mn1 O3 93.8(3) . . ?
O19 Mn1 O12 176.6(3) . . ?
O19 Mn1 O13 94.4(3) . . ?
O19 Mn1 O17 87.6(3) . 3_666 ?
O3 Mn2 O6 86.6(3) . . ?
O3 Mn2 O13 83.7(3) . . ?
O4 Mn2 O3 85.1(3) . . ?
O4 Mn2 O6 83.9(3) . . ?
O4 Mn2 O13 162.8(3) . . ?
O6 Mn2 O13 82.4(3) . . ?
O14 Mn2 O3 175.5(3) . . ?
O14 Mn2 O4 93.6(3) . . ?
O14 Mn2 O6 97.5(3) . . ?
O14 Mn2 O13 98.5(3) . . ?
O14 Mn2 O18 86.6(3) . . ?
O18 Mn2 O3 89.0(3) . . ?
O18 Mn2 O4 86.1(3) . . ?
O18 Mn2 O6 169.5(3) . . ?
O18 Mn2 O13 106.7(3) . . ?
O6 Mn3 O13 82.7(3) . . ?
O7 Mn3 O6 86.6(3) . . ?
O7 Mn3 O9 84.0(3) . . ?
O7 Mn3 O13 163.2(3) . . ?
O9 Mn3 O6 89.4(3) . . ?
O9 Mn3 O13 82.9(3) . . ?
O15 Mn3 O6 92.8(3) . . ?
O15 Mn3 O7 90.8(3) . . ?
O15 Mn3 O9 174.2(3) . . ?
O15 Mn3 O13 102.7(3) . . ?
O15 Mn3 O21 85.3(3) . 3_666 ?
O21 Mn3 O6 175.2(3) 3_666 . ?
O21 Mn3 O7 89.1(3) 3_666 . ?
O21 Mn3 O9 92.2(3) 3_666 . ?
O21 Mn3 O13 101.9(3) 3_666 . ?
O9 Mn4 O12 87.6(3) . . ?
O9 Mn4 O13 82.8(3) . . ?
O10 Mn4 O9 83.2(3) . . ?
O10 Mn4 O12 82.9(3) . . ?
O10 Mn4 O13 159.9(3) . . ?
O12 Mn4 O13 82.2(3) . . ?
O16 Mn4 O9 175.5(3) 3_666 . ?
O16 Mn4 O10 93.3(3) 3_666 . ?
O16 Mn4 O12 94.7(3) 3_666 . ?
O16 Mn4 O13 101.3(3) 3_666 . ?
O20 Mn4 O9 91.1(3) 3_666 . ?
O20 Mn4 O10 96.2(3) 3_666 . ?
O20 Mn4 O12 178.5(3) 3_666 . ?
O20 Mn4 O13 98.3(3) 3_666 . ?
O20 Mn4 O16 86.6(3) 3_666 3_666 ?
O1 S1 C1 108.4(4) . . ?
O1 S1 C35 109.1(4) . . ?
O2 S1 O1 116.7(5) . . ?
O2 S1 C1 108.5(4) . . ?
O2 S1 C35 107.3(5) . . ?
C1 S1 C35 106.4(4) . . ?
O4 S2 C5 109.6(4) . . ?
O4 S2 C11 108.2(5) . . ?
O5 S2 O4 116.6(5) . . ?
O5 S2 C5 106.8(5) . . ?
O5 S2 C11 107.2(4) . . ?
C11 S2 C5 108.1(4) . . ?
O7 S3 C15 109.8(4) . . ?
O7 S3 C21 109.9(4) . . ?
O8 S3 O7 115.8(5) . . ?
O8 S3 C15 107.8(4) . . ?
O8 S3 C21 107.5(5) . . ?
C15 S3 C21 105.5(4) . . ?
O10 S4 C25 110.8(4) . . ?
O10 S4 C31 110.3(4) . . ?
O11 S4 O10 115.9(5) . . ?
O11 S4 C25 106.9(4) . . ?
O11 S4 C31 107.3(4) . . ?
C25 S4 C31 105.0(4) . . ?
S1 O1 Mn1 123.5(5) . . ?
Mn2 O3 Mn1 90.8(3) . . ?
C6 O3 Mn1 134.9(6) . . ?
C6 O3 Mn2 134.0(6) . . ?
S2 O4 Mn2 123.2(5) . . ?
Mn3 O6 Mn2 89.5(3) . . ?
C16 O6 Mn2 134.3(6) . . ?
C16 O6 Mn3 131.8(6) . . ?
S3 O7 Mn3 121.1(5) . . ?
Mn3 O9 Mn4 91.8(3) . . ?
C26 O9 Mn3 133.3(6) . . ?
C26 O9 Mn4 134.9(6) . . ?
S4 O10 Mn4 122.9(5) . . ?
Mn1 O12 Mn4 88.7(3) . . ?
C36 O12 Mn1 132.9(6) . . ?
C36 O12 Mn4 135.4(6) . . ?
Mn1 O13 Mn2 85.4(3) . . ?
Mn1 O13 Mn3 148.4(4) . . ?
Mn3 O13 Mn2 85.8(3) . . ?
Mn4 O13 Mn1 85.7(3) . . ?
Mn4 O13 Mn2 150.1(4) . . ?
Mn4 O13 Mn3 87.0(3) . . ?
C41 O14 Mn2 128.1(8) . . ?
C41 O15 Mn3 129.7(8) . . ?
C54 O16 Mn4 130.0(8) . 3_666 ?
C54 O17 Mn1 129.1(9) . 3_666 ?
C73 O18 Mn2 126.6(9) . . ?
C73 O19 Mn1 132.3(8) . . ?
C86 O20 Mn4 132.4(8) . 3_666 ?
C86 O21 Mn3 127.8(9) . 3_666 ?
C47 N1 C66 125.7(9) . . ?
C48 N1 C47 107.6(8) . . ?
C48 N1 C66 126.8(9) . . ?
C79 N2 C98 124.8(9) . . ?
C80 N2 C79 107.9(8) . . ?
C80 N2 C98 126.7(9) . . ?
C1 C6 O3 119.1(6) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 O3 120.9(6) . . ?
C6 C1 S1 127.6(4) . . ?
C2 C1 S1 112.4(4) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C7 121.0(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 118.8(6) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 S2 126.1(4) . . ?
C4 C5 S2 113.9(4) . . ?
C4 C5 C6 120.0 . . ?
C8 C7 C3 110.1(9) . . ?
C9 C7 C3 111.7(9) . . ?
C9 C7 C8 108.8(8) . . ?
C9 C7 C10 107.9(8) . . ?
C10 C7 C3 111.7(8) . . ?
C10 C7 C8 106.5(8) . . ?
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 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C16 C11 118.9(6) . . ?
O6 C16 C15 121.1(6) . . ?
C11 C16 C15 120.0 . . ?
C16 C11 S2 126.6(4) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 S2 113.4(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C17 122.2(6) . . ?
C14 C13 C17 117.8(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 S3 125.5(4) . . ?
C14 C15 S3 114.4(4) . . ?
C14 C15 C16 120.0 . . ?
C18 C17 C13 110.9(8) . . ?
C18 C17 C19 109.1(8) . . ?
C18 C17 C20 108.8(8) . . ?
C19 C17 C13 110.2(8) . . ?
C19 C17 C20 108.8(8) . . ?
C20 C17 C13 109.1(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C26 C21 120.3(6) . . ?
O9 C26 C25 119.5(6) . . ?
C21 C26 C25 120.0 . . ?
C26 C21 S3 127.4(4) . . ?
C22 C21 S3 112.6(4) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C27 119.6(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C27 120.3(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 S4 127.8(4) . . ?
C24 C25 S4 112.1(4) . . ?
C24 C25 C26 120.0 . . ?
C28 C27 C23 110.1(8) . . ?
C29 C27 C23 110.2(9) . . ?
C29 C27 C28 108.5(8) . . ?
C29 C27 C30 108.8(8) . . ?
C30 C27 C23 112.2(8) . . ?
C30 C27 C28 106.8(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C35 S1 127.5(4) . . ?
C36 C35 C34 120.0 . . ?
C34 C35 S1 112.4(4) . . ?
O12 C36 C35 120.4(6) . . ?
O12 C36 C31 119.6(6) . . ?
C31 C36 C35 120.0 . . ?
C36 C31 S4 125.2(4) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 S4 114.6(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C37 117.9(6) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C37 122.1(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C38 C37 C33 111.9(8) . . ?
C39 C37 C33 111.2(8) . . ?
C39 C37 C38 106.7(8) . . ?
C40 C37 C33 110.3(8) . . ?
C40 C37 C38 108.8(8) . . ?
C40 C37 C39 107.9(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 C44 117.3(11) . . ?
O15 C41 O14 125.7(12) . . ?
O15 C41 C44 116.9(11) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C53 133.3(6) . . ?
C47 C42 C53 106.7(6) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C41 116.9(7) . . ?
C43 C44 C45 120.0 . . ?
C45 C44 C41 122.7(7) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C60 119.7(6) . . ?
C46 C45 C60 120.3(6) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
N1 C47 C42 109.3(6) . . ?
N1 C47 C46 130.6(6) . . ?
C46 C47 C42 120.0 . . ?
C52 C53 C42 133.4(6) . . ?
C52 C53 C48 120.0 . . ?
C48 C53 C42 106.6(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 C54 117.4(7) . . ?
C50 C51 C54 121.7(7) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C72 121.4(6) . . ?
C49 C50 C72 118.3(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
N1 C48 C53 109.4(6) . . ?
N1 C48 C49 130.3(6) . . ?
C49 C48 C53 120.0 . . ?
O16 C54 O17 124.2(12) . . ?
O16 C54 C51 118.9(11) . . ?
O17 C54 C51 116.9(11) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C60 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C45 119.3(6) . . ?
C59 C60 C45 120.6(6) . . ?
C59 C60 C55 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 N1 118.4(7) . . ?
C65 C66 N1 121.5(7) . . ?
C65 C66 C61 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C72 120.0 . . ?
C72 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C50 119.6(6) . . ?
C71 C72 C50 120.3(6) . . ?
C71 C72 C67 120.0 . . ?
O18 C73 O19 122.5(12) . . ?
O18 C73 C76 121.2(12) . . ?
O19 C73 C76 116.3(11) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C85 133.1(6) . . ?
C79 C74 C85 106.8(6) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C73 117.9(7) . . ?
C77 C76 C73 122.0(7) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C92 120.2(6) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 C92 119.4(6) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C74 C79 N2 108.4(7) . . ?
C78 C79 N2 131.3(7) . . ?
C78 C79 C74 120.0 . . ?
C84 C85 C74 132.1(6) . . ?
C84 C85 C80 120.0 . . ?
C80 C85 C74 107.8(6) . . ?
C85 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 C86 116.7(7) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 C86 123.3(7) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C104 120.4(6) . . ?
C81 C82 C104 119.2(6) . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
N2 C80 C85 108.2(6) . . ?
N2 C80 C81 131.7(6) . . ?
C81 C80 C85 120.0 . . ?
O20 C86 C83 118.4(11) . . ?
O21 C86 O20 124.5(12) . . ?
O21 C86 C83 117.0(11) . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C77 121.2(6) . . ?
C87 C92 C77 118.8(6) . . ?
C87 C92 C91 120.0 . . ?
C88 C87 H87 120.0 . . ?
C92 C87 C88 120.0 . . ?
C92 C87 H87 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C93 C98 N2 119.6(7) . . ?
C97 C98 N2 120.3(7) . . ?
C97 C98 C93 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C103 C104 C82 121.0(6) . . ?
C99 C104 C82 118.7(6) . . ?
C99 C104 C103 120.0 . . ?

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
Mn1 O3 C6 C1 -3.3(11) . . . . ?
Mn1 O3 C6 C5 177.2(5) . . . . ?
Mn1 O12 C36 C35 14.0(11) . . . . ?
Mn1 O12 C36 C31 -168.5(5) . . . . ?
Mn1 O17 C54 O16 1.4(19) 3_666 . . . ?
Mn1 O17 C54 C51 -176.7(6) 3_666 . . . ?
Mn1 O19 C73 O18 -22(2) . . . . ?
Mn1 O19 C73 C76 160.1(7) . . . . ?
Mn2 O3 C6 C1 -175.5(5) . . . . ?
Mn2 O3 C6 C5 5.1(12) . . . . ?
Mn2 O6 C16 C11 -15.1(11) . . . . ?
Mn2 O6 C16 C15 164.4(6) . . . . ?
Mn2 O14 C41 O15 -4.0(19) . . . . ?
Mn2 O14 C41 C44 179.5(6) . . . . ?
Mn2 O18 C73 O19 -2.8(19) . . . . ?
Mn2 O18 C73 C76 174.5(7) . . . . ?
Mn3 O6 C16 C11 -164.2(5) . . . . ?
Mn3 O6 C16 C15 15.2(11) . . . . ?
Mn3 O9 C26 C21 -1.0(11) . . . . ?
Mn3 O9 C26 C25 -175.7(5) . . . . ?
Mn3 O15 C41 O14 -8.0(19) . . . . ?
Mn3 O15 C41 C44 168.5(6) . . . . ?
Mn3 O21 C86 O20 -1.2(19) 3_666 . . . ?
Mn3 O21 C86 C83 175.8(6) 3_666 . . . ?
Mn4 O9 C26 C21 175.0(5) . . . . ?
Mn4 O9 C26 C25 0.4(11) . . . . ?
Mn4 O12 C36 C35 168.0(5) . . . . ?
Mn4 O12 C36 C31 -14.5(11) . . . . ?
Mn4 O16 C54 O17 10.5(19) 3_666 . . . ?
Mn4 O16 C54 C51 -171.5(7) 3_666 . . . ?
Mn4 O20 C86 O21 -3.1(19) 3_666 . . . ?
Mn4 O20 C86 C83 180.0(6) 3_666 . . . ?
S1 C1 C2 C3 179.5(6) . . . . ?
S1 C35 C36 O12 1.2(8) . . . . ?
S1 C35 C36 C31 -176.3(7) . . . . ?
S1 C35 C34 C33 176.8(6) . . . . ?
S2 C11 C12 C13 -177.5(6) . . . . ?
S3 C21 C22 C23 178.1(6) . . . . ?
S4 C31 C32 C33 -176.5(6) . . . . ?
O1 S1 C1 C6 29.5(7) . . . . ?
O1 S1 C1 C2 -150.0(5) . . . . ?
O1 S1 C35 C36 -35.3(7) . . . . ?
O1 S1 C35 C34 148.2(5) . . . . ?
O2 S1 O1 Mn1 176.6(5) . . . . ?
O2 S1 C1 C6 157.2(6) . . . . ?
O2 S1 C1 C2 -22.3(6) . . . . ?
O2 S1 C35 C36 -162.7(5) . . . . ?
O2 S1 C35 C34 20.8(6) . . . . ?
O3 C6 C1 S1 1.1(8) . . . . ?
O3 C6 C1 C2 -179.5(8) . . . . ?
O3 C6 C5 S2 -0.8(8) . . . . ?
O3 C6 C5 C4 179.5(8) . . . . ?
O4 S2 C5 C6 -29.5(7) . . . . ?
O4 S2 C5 C4 150.3(5) . . . . ?
O4 S2 C11 C16 40.6(7) . . . . ?
O4 S2 C11 C12 -142.1(5) . . . . ?
O5 S2 O4 Mn2 177.7(5) . . . . ?
O5 S2 C5 C6 -156.6(6) . . . . ?
O5 S2 C5 C4 23.1(6) . . . . ?
O5 S2 C11 C16 167.0(6) . . . . ?
O5 S2 C11 C12 -15.7(6) . . . . ?
O6 C16 C11 S2 -3.4(8) . . . . ?
O6 C16 C11 C12 179.5(8) . . . . ?
O6 C16 C15 S3 4.7(8) . . . . ?
O6 C16 C15 C14 -179.4(8) . . . . ?
O7 S3 C15 C16 -42.7(7) . . . . ?
O7 S3 C15 C14 141.3(5) . . . . ?
O7 S3 C21 C26 21.6(7) . . . . ?
O7 S3 C21 C22 -156.4(5) . . . . ?
O8 S3 O7 Mn3 -178.4(5) . . . . ?
O8 S3 C15 C16 -169.6(6) . . . . ?
O8 S3 C15 C14 14.3(6) . . . . ?
O8 S3 C21 C26 148.4(6) . . . . ?
O8 S3 C21 C22 -29.5(6) . . . . ?
O9 C26 C21 S3 7.6(8) . . . . ?
O9 C26 C21 C22 -174.6(8) . . . . ?
O9 C26 C25 S4 -2.4(8) . . . . ?
O9 C26 C25 C24 174.7(8) . . . . ?
O10 S4 C25 C26 -25.4(7) . . . . ?
O10 S4 C25 C24 157.3(5) . . . . ?
O10 S4 C31 C36 38.0(7) . . . . ?
O10 S4 C31 C32 -145.7(5) . . . . ?
O11 S4 O10 Mn4 177.4(5) . . . . ?
O11 S4 C25 C26 -152.6(6) . . . . ?
O11 S4 C25 C24 30.2(6) . . . . ?
O11 S4 C31 C36 165.2(5) . . . . ?
O11 S4 C31 C32 -18.6(6) . . . . ?
O12 C36 C31 S4 -1.5(8) . . . . ?
O12 C36 C31 C32 -177.5(8) . . . . ?
O14 C41 C44 C43 69.4(12) . . . . ?
O14 C41 C44 C45 -117.3(10) . . . . ?
O15 C41 C44 C43 -107.4(11) . . . . ?
O15 C41 C44 C45 65.9(13) . . . . ?
O18 C73 C76 C75 -110.8(12) . . . . ?
O18 C73 C76 C77 72.4(14) . . . . ?
O19 C73 C76 C75 66.6(13) . . . . ?
O19 C73 C76 C77 -110.2(11) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 S1 O1 Mn1 -60.6(6) . . . . ?
C1 S1 C35 C36 81.4(6) . . . . ?
C1 S1 C35 C34 -95.1(5) . . . . ?
C1 C6 C5 S2 179.7(7) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 -174.5(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C7 C8 90.3(9) . . . . ?
C2 C3 C7 C9 -148.7(7) . . . . ?
C2 C3 C7 C10 -27.8(10) . . . . ?
C3 C4 C5 S2 -179.8(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C7 C8 -84.3(9) . . . . ?
C4 C3 C7 C9 36.7(10) . . . . ?
C4 C3 C7 C10 157.6(7) . . . . ?
C5 S2 O4 Mn2 56.3(7) . . . . ?
C5 S2 C11 C16 -78.1(6) . . . . ?
C5 S2 C11 C12 99.2(5) . . . . ?
C5 C6 C1 S1 -179.5(7) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C7 C3 C4 C5 174.6(8) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C11 S2 O4 Mn2 -61.4(6) . . . . ?
C11 S2 C5 C6 88.3(6) . . . . ?
C11 S2 C5 C4 -92.0(5) . . . . ?
C11 C16 C15 S3 -175.8(7) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C17 179.2(8) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C17 C18 2.0(10) . . . . ?
C12 C13 C17 C19 -118.8(8) . . . . ?
C12 C13 C17 C20 121.8(8) . . . . ?
C13 C14 C15 S3 176.3(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C17 C18 -178.7(7) . . . . ?
C14 C13 C17 C19 60.4(9) . . . . ?
C14 C13 C17 C20 -59.0(9) . . . . ?
C15 S3 O7 Mn3 59.3(6) . . . . ?
C15 S3 C21 C26 -96.8(6) . . . . ?
C15 S3 C21 C22 85.3(5) . . . . ?
C15 C16 C11 S2 177.1(7) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C17 C13 C14 C15 -179.3(8) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C21 S3 O7 Mn3 -56.4(6) . . . . ?
C21 S3 C15 C16 75.8(6) . . . . ?
C21 S3 C15 C14 -100.3(5) . . . . ?
C21 C26 C25 S4 -177.1(7) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C27 178.4(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C27 C28 -33.6(10) . . . . ?
C22 C23 C27 C29 86.1(9) . . . . ?
C22 C23 C27 C30 -152.4(7) . . . . ?
C23 C24 C25 S4 177.5(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C27 C28 144.9(7) . . . . ?
C24 C23 C27 C29 -95.4(8) . . . . ?
C24 C23 C27 C30 26.0(10) . . . . ?
C25 S4 O10 Mn4 55.4(7) . . . . ?
C25 S4 C31 C36 -81.4(6) . . . . ?
C25 S4 C31 C32 94.9(5) . . . . ?
C25 C26 C21 S3 -177.8(7) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C27 C23 C24 C25 -178.4(8) . . . . ?
C35 S1 O1 Mn1 54.8(6) . . . . ?
C35 S1 C1 C6 -87.6(6) . . . . ?
C35 S1 C1 C2 92.9(5) . . . . ?
C35 C36 C31 S4 176.1(7) . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C31 S4 O10 Mn4 -60.5(6) . . . . ?
C31 S4 C25 C26 93.7(6) . . . . ?
C31 S4 C25 C24 -83.6(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C37 -179.9(8) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C37 C38 -173.6(6) . . . . ?
C32 C33 C37 C39 -54.4(9) . . . . ?
C32 C33 C37 C40 65.2(9) . . . . ?
C34 C35 C36 O12 177.5(8) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C33 C37 C38 6.5(10) . . . . ?
C34 C33 C37 C39 125.7(7) . . . . ?
C34 C33 C37 C40 -114.7(8) . . . . ?
C37 C33 C34 C35 179.9(8) . . . . ?
C41 C44 C45 C46 -173.1(10) . . . . ?
C41 C44 C45 C60 4.7(10) . . . . ?
C42 C43 C44 C41 173.5(10) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C53 C52 C51 -179.9(11) . . . . ?
C42 C53 C48 N1 -5.4(8) . . . . ?
C42 C53 C48 C49 179.9(8) . . . . ?
C43 C42 C47 N1 177.1(9) . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C42 C53 C52 3.7(14) . . . . ?
C43 C42 C53 C48 -176.2(7) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C60 177.8(8) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C60 C55 51.3(8) . . . . ?
C44 C45 C60 C59 -124.4(6) . . . . ?
C45 C46 C47 N1 -176.4(11) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C46 C45 C60 C55 -130.9(6) . . . . ?
C46 C45 C60 C59 53.3(8) . . . . ?
C47 N1 C48 C53 2.4(10) . . . . ?
C47 N1 C48 C49 176.3(7) . . . . ?
C47 N1 C66 C61 -59.1(13) . . . . ?
C47 N1 C66 C65 122.8(10) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C42 C53 C52 -173.7(7) . . . . ?
C47 C42 C53 C48 6.4(7) . . . . ?
C53 C42 C43 C44 -177.2(11) . . . . ?
C53 C42 C47 N1 -5.1(8) . . . . ?
C53 C42 C47 C46 177.8(8) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C53 C52 C51 C54 -169.5(10) . . . . ?
C52 C53 C48 N1 174.7(9) . . . . ?
C52 C53 C48 C49 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C52 C51 C50 C72 173.1(9) . . . . ?
C52 C51 C54 O16 -84.6(12) . . . . ?
C52 C51 C54 O17 93.5(12) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C51 C50 C72 C67 139.6(6) . . . . ?
C51 C50 C72 C71 -43.7(9) . . . . ?
C50 C51 C54 O16 106.1(11) . . . . ?
C50 C51 C54 O17 -75.8(13) . . . . ?
C50 C49 C48 N1 -173.4(11) . . . . ?
C50 C49 C48 C53 0.0 . . . . ?
C49 C50 C72 C67 -47.1(8) . . . . ?
C49 C50 C72 C71 129.6(6) . . . . ?
C48 N1 C47 C42 1.8(10) . . . . ?
C48 N1 C47 C46 178.5(7) . . . . ?
C48 N1 C66 C61 120.0(11) . . . . ?
C48 N1 C66 C65 -58.0(14) . . . . ?
C48 C53 C52 C51 0.0 . . . . ?
C54 C51 C50 C49 169.0(10) . . . . ?
C54 C51 C50 C72 -17.8(11) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C45 -175.8(8) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C45 175.7(8) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C45 C46 C47 -177.7(9) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 N1 -178.1(9) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N1 178.0(9) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 N1 C47 C42 -178.9(9) . . . . ?
C66 N1 C47 C46 -2.2(16) . . . . ?
C66 N1 C48 C53 -176.9(9) . . . . ?
C66 N1 C48 C49 -3.0(17) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C50 176.7(8) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C50 -176.7(8) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C50 C49 C48 -173.4(8) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C76 C77 C78 176.8(10) . . . . ?
C73 C76 C77 C92 -10.5(10) . . . . ?
C74 C75 C76 C73 -176.9(10) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C85 C84 C83 -176.4(10) . . . . ?
C74 C85 C80 N2 -5.4(8) . . . . ?
C74 C85 C80 C81 177.2(8) . . . . ?
C75 C74 C79 N2 174.9(9) . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C74 C85 C84 1.1(14) . . . . ?
C75 C74 C85 C80 -175.7(7) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C92 172.7(9) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C92 C91 -105.8(7) . . . . ?
C76 C77 C92 C87 72.8(8) . . . . ?
C77 C78 C79 N2 -173.6(11) . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C77 C92 C87 C88 -178.7(8) . . . . ?
C78 C77 C92 C91 66.9(8) . . . . ?
C78 C77 C92 C87 -114.4(6) . . . . ?
C79 N2 C80 C85 -0.1(10) . . . . ?
C79 N2 C80 C81 176.8(7) . . . . ?
C79 N2 C98 C93 49.4(14) . . . . ?
C79 N2 C98 C97 -126.8(10) . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
C79 C74 C85 C84 -174.4(7) . . . . ?
C79 C74 C85 C80 8.8(7) . . . . ?
C85 C74 C75 C76 -175.0(11) . . . . ?
C85 C74 C79 N2 -8.9(8) . . . . ?
C85 C74 C79 C78 176.2(8) . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C85 C84 C83 C86 -178.7(9) . . . . ?
C84 C85 C80 N2 177.4(9) . . . . ?
C84 C85 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C83 C82 C104 173.0(9) . . . . ?
C84 C83 C86 O20 72.4(12) . . . . ?
C84 C83 C86 O21 -104.8(11) . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C82 C104 C103 47.4(9) . . . . ?
C83 C82 C104 C99 -126.3(6) . . . . ?
C82 C83 C86 O20 -106.3(11) . . . . ?
C82 C83 C86 O21 76.6(13) . . . . ?
C82 C81 C80 N2 -176.7(11) . . . . ?
C82 C81 C80 C85 0.0 . . . . ?
C81 C82 C104 C103 -139.5(6) . . . . ?
C81 C82 C104 C99 46.7(8) . . . . ?
C80 N2 C79 C74 5.7(10) . . . . ?
C80 N2 C79 C78 179.8(7) . . . . ?
C80 N2 C98 C93 -140.1(10) . . . . ?
C80 N2 C98 C97 43.7(14) . . . . ?
C80 C85 C84 C83 0.0 . . . . ?
C86 C83 C82 C81 178.6(10) . . . . ?
C86 C83 C82 C104 -8.4(10) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C88 C87 C92 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C77 178.6(8) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C91 C92 C87 C88 0.0 . . . . ?
C92 C77 C78 C79 -172.8(9) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 N2 -176.2(9) . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 N2 176.2(9) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 N2 C79 C74 177.7(9) . . . . ?
C98 N2 C79 C78 -8.1(17) . . . . ?
C98 N2 C80 C85 -171.9(10) . . . . ?
C98 N2 C80 C81 5.0(17) . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C102 C103 C104 C82 -173.7(8) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C100 C99 C104 0.0 . . . . ?
C100 C99 C104 C82 173.8(8) . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C104 C82 C81 C80 -173.1(8) . . . . ?
C104 C103 C102 C101 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1080 electrons were 
found in a volume of 3881Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
14[C3H7NO] per Asymmetric Unit 
which account for 1120 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.435 -0.130 -0.031 3833.1 1080.0 '28 C3H7NO'
2 0.177 0.632 0.842 11.8 0.0 ?
3 0.177 0.868 0.342 11.8 0.0 ?
4 0.823 0.132 0.658 11.8 0.0 ?
5 0.823 0.368 0.158 11.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_eric525             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
0.952 Why?
RESPONSE: The compound regularly deposits as weakly diffracting 
crystals. This reperesents the best of multiple attempts.
;
_vrf_THETM01_eric525             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The compound regularly deposits as weakly diffracting 
crystals. This reperesents the best of multiple attempts.
;
####################################################################### 
# 
# 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_eric526
_database_code_depnum_ccdc_archive 'CCDC 2181537'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C208 H164 Mg8 N4 O42 S8, 2(C2 H8 N), 4(C3 H7 N O), 2[C3H7NO], 2[C3H7NO]'
_chemical_formula_sum            'C236 H236 Mg8 N14 O50 S8'
_chemical_formula_weight         4519.33
_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'
Mg Mg 0.1719 0.1771 '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                   13.6310(8)
_cell_length_b                   19.4305(11)
_cell_length_c                   22.6660(14)
_cell_angle_alpha                80.495(3)
_cell_angle_beta                 88.866(3)
_cell_angle_gamma                76.732(3)
_cell_volume                     5761.8(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      50.51
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0870 after correction.
The Ratio of minimum to maximum transmission is 0.8809.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2374
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 0.00 0.0970
-3.00 3.00 1.00 0.0740
3.00 2.00 0.00 0.0520
0.00 -5.00 -1.00 0.0400
-1.00 5.00 1.00 0.0290
1.00 -5.00 -1.00 0.0320
0.00 0.00 -1.00 0.0170
0.00 1.00 7.00 0.0160

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            103137
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        50.578
_diffrn_reflns_theta_max         50.578
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10521
_reflns_number_total             11619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         11619
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1115
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+102.8625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2641
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C13 \\sim C7-C3 \\sim C28-C23 \\sim C37-C33
 with sigma of 0.02
 C39-C37 \\sim C40-C37 \\sim C38-C37 \\sim C31-C28 \\sim C29-C28 \\sim C30-C28
\\sim C9-C7 \\sim C8-C7 ~
 C7-C10 \\sim C19-C17 \\sim C20-C17 \\sim C18-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
Uanis(O1_4) = Uanis(O1_5)
Uanis(N1_4) = Uanis(N1_5)
Uanis(C1_4) = Uanis(C1_5)
Uanis(C2_4) = Uanis(C2_5)
Uanis(C3_4) = Uanis(C3_5)
4. Others
 Sof(O1)=Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(O1)=Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
5.a Free rotating group:
 O1(N1,C1,C2,C3), O1(N1,C1,C2,C3)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32), C34(H34),
 C43(H43), C46(H46), C49(H49), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C78(H78), C81(H81), C84(H84),
  C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94),
 C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C1(H1), C1(H1), C1(H1)
5.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C11(C12,C13,C14,C15,C16), C21(C22,C23,C24,C25,C26),
 C27(C32,C33,C34,C35,C36), C42(C43,C44,C45,C46,C47), C48(C49,C50,C51,C52,C53),
 C55(C56,C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72),
 C74(C75,C76,C77,C78,C79), C80(C81,C82,C83,C84,C85), C87(C88,C89,C90,C91,C92),
 C93(C94,C95,C96,C97,C98), C99(C100,C101,C102,C103,C104)
5.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C1(H1C,H1D,H1E), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.02946(17) 0.78950(12) 0.14448(10) 0.0247(5) Uani 1 1 d . U . . .
S2 S 0.68125(17) 0.91194(12) 0.26009(10) 0.0234(5) Uani 1 1 d . U . . .
S3 S 0.50591(17) 0.69198(12) 0.22005(10) 0.0235(5) Uani 1 1 d . U . . .
S4 S 0.85484(17) 0.56648(12) 0.10751(10) 0.0232(5) Uani 1 1 d . U . . .
Mg1 Mg 0.9811(2) 0.69512(15) 0.25974(13) 0.0205(7) Uani 1 1 d . . . . .
Mg2 Mg 0.7937(2) 0.76362(15) 0.32087(12) 0.0204(7) Uani 1 1 d . U . . .
Mg3 Mg 0.6955(2) 0.64237(14) 0.30313(12) 0.0176(7) Uani 1 1 d . . . . .
Mg4 Mg 0.8832(2) 0.57676(15) 0.23895(12) 0.0196(7) Uani 1 1 d . . . . .
O1 O 1.0674(4) 0.7487(3) 0.2022(3) 0.0252(10) Uani 1 1 d . U . . .
O2 O 1.0978(5) 0.8239(3) 0.1094(3) 0.0297(13) Uani 1 1 d . U . . .
O3 O 0.8687(4) 0.7886(3) 0.2433(3) 0.0221(11) Uani 1 1 d . U . . .
O4 O 0.7258(4) 0.8693(3) 0.3153(3) 0.0231(10) Uani 1 1 d . U . . .
O5 O 0.6394(5) 0.9864(3) 0.2612(3) 0.0274(13) Uani 1 1 d . U . . .
O6 O 0.6702(4) 0.7531(3) 0.2701(3) 0.0224(11) Uani 1 1 d . U . . .
O7 O 0.5503(4) 0.6487(3) 0.2760(3) 0.0231(10) Uani 1 1 d . U . . .
O8 O 0.4038(4) 0.6899(3) 0.2074(3) 0.0270(13) Uani 1 1 d . U . . .
O9 O 0.7350(4) 0.6223(3) 0.2163(2) 0.0219(11) Uani 1 1 d . U . . .
O10 O 0.8928(4) 0.5277(3) 0.1658(3) 0.0231(10) Uani 1 1 d . U . . .
O11 O 0.8646(5) 0.5251(3) 0.0600(3) 0.0258(13) Uani 1 1 d . U . . .
O12 O 0.9305(4) 0.6615(3) 0.1857(3) 0.0230(11) Uani 1 1 d . U . . .
O13 O 0.8554(4) 0.6529(3) 0.3037(2) 0.0163(13) Uani 1 1 d . . . . .
O14 O 0.7157(5) 0.5374(3) 0.3371(3) 0.0271(11) Uani 1 1 d . U . . .
O15 O 0.8513(5) 0.4901(3) 0.2900(3) 0.0281(12) Uani 1 1 d . U . . .
O16 O 0.9612(5) 0.2766(3) 0.6694(3) 0.0292(12) Uani 1 1 d . U . . .
O17 O 1.0970(5) 0.2186(3) 0.6284(3) 0.0287(12) Uani 1 1 d . U . . .
O18 O 0.6481(4) 0.6555(3) 0.3877(3) 0.0249(11) Uani 1 1 d . U . . .
O19 O 0.7267(4) 0.7408(3) 0.3977(3) 0.0232(9) Uani 1 1 d . U . . .
O20 O 0.9733(5) 0.4713(3) 0.7386(3) 0.0282(12) Uani 1 1 d . U . . .
O21 O 0.8966(5) 0.3892(3) 0.7190(3) 0.0274(11) Uani 1 1 d . U . . .
N1 N 0.7737(6) 0.2056(4) 0.4393(3) 0.0272(9) Uani 1 1 d . U . . .
N2 N 0.5856(6) 0.6971(4) 0.6606(3) 0.0244(9) Uani 1 1 d . U . . .
C1 C 0.9232(4) 0.8557(2) 0.1551(3) 0.0259(9) Uani 1 1 d G U . . .
C2 C 0.9092(4) 0.9180(3) 0.1129(2) 0.0309(11) Uani 1 1 d G U . . .
H2 H 0.955696 0.921830 0.081461 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8272(5) 0.9746(2) 0.1169(2) 0.0367(11) Uani 1 1 d DG U . . .
C4 C 0.7591(4) 0.9689(2) 0.1629(3) 0.0310(11) Uani 1 1 d G U . . .
H4 H 0.703058 1.007583 0.165584 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7731(4) 0.9066(3) 0.2050(2) 0.0255(9) Uani 1 1 d G U . . .
C6 C 0.8552(4) 0.8500(2) 0.2011(2) 0.0243(9) Uani 1 1 d G U . . .
C7 C 0.8057(7) 1.0465(5) 0.0706(4) 0.0492(13) Uani 1 1 d D U . . .
C8 C 0.8802(9) 1.0482(7) 0.0238(5) 0.067(2) Uani 1 1 d D U . . .
H8A H 0.946956 1.041961 0.041901 0.100 Uiso 1 1 calc R U . . .
H8B H 0.862807 1.094385 -0.003113 0.100 Uiso 1 1 calc R U . . .
H8C H 0.880883 1.009378 0.000979 0.100 Uiso 1 1 calc R U . . .
C9 C 0.6995(9) 1.0612(7) 0.0438(6) 0.067(2) Uani 1 1 d D U . . .
H9A H 0.694774 1.023204 0.021199 0.100 Uiso 1 1 calc R U . . .
H9B H 0.685100 1.107526 0.017048 0.100 Uiso 1 1 calc R U . . .
H9C H 0.650468 1.062326 0.076068 0.100 Uiso 1 1 calc R U . . .
C10 C 0.7928(10) 1.1093(6) 0.1028(5) 0.064(2) Uani 1 1 d D U . . .
H10A H 0.743032 1.105711 0.134266 0.096 Uiso 1 1 calc R U . . .
H10B H 0.769528 1.153810 0.074414 0.096 Uiso 1 1 calc R U . . .
H10C H 0.857516 1.109543 0.120791 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5844(4) 0.8759(3) 0.2380(3) 0.0256(9) Uani 1 1 d G U . . .
C12 C 0.4997(4) 0.9263(2) 0.2132(3) 0.0299(11) Uani 1 1 d G U . . .
H12 H 0.497044 0.975987 0.210312 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4187(4) 0.9038(3) 0.1926(3) 0.0348(11) Uani 1 1 d DG U . . .
C14 C 0.4226(4) 0.8311(3) 0.1969(3) 0.0300(11) Uani 1 1 d G U . . .
H14 H 0.367272 0.815727 0.182821 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5073(4) 0.7807(2) 0.2217(3) 0.0258(9) Uani 1 1 d G U . . .
C16 C 0.5882(3) 0.8032(2) 0.2422(3) 0.0246(9) Uani 1 1 d G U . . .
C17 C 0.3206(7) 0.9622(5) 0.1691(4) 0.0446(13) Uani 1 1 d D U . . .
C18 C 0.3493(9) 1.0127(6) 0.1172(5) 0.059(2) Uani 1 1 d D U . . .
H18A H 0.397871 1.037071 0.130926 0.088 Uiso 1 1 calc R U . . .
H18B H 0.288992 1.048302 0.100725 0.088 Uiso 1 1 calc R U . . .
H18C H 0.379861 0.985387 0.086100 0.088 Uiso 1 1 calc R U . . .
C19 C 0.2785(9) 1.0071(6) 0.2162(5) 0.058(2) Uani 1 1 d D U . . .
H19A H 0.257868 0.976455 0.250761 0.087 Uiso 1 1 calc R U . . .
H19B H 0.220008 1.044428 0.199585 0.087 Uiso 1 1 calc R U . . .
H19C H 0.330320 1.029462 0.228865 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2411(8) 0.9301(6) 0.1483(6) 0.057(2) Uani 1 1 d D U . . .
H20A H 0.267563 0.903188 0.116293 0.085 Uiso 1 1 calc R U . . .
H20B H 0.182550 0.968308 0.133231 0.085 Uiso 1 1 calc R U . . .
H20C H 0.220969 0.897742 0.181804 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5787(4) 0.6644(3) 0.1610(2) 0.0250(9) Uani 1 1 d G U . . .
C22 C 0.5235(3) 0.6742(3) 0.1082(2) 0.0294(11) Uani 1 1 d G U . . .
H22 H 0.453691 0.696618 0.106599 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5704(4) 0.6511(3) 0.05762(19) 0.0339(11) Uani 1 1 d DG U . . .
C24 C 0.6725(4) 0.6182(3) 0.05991(19) 0.0294(11) Uani 1 1 d G U . . .
H24 H 0.704581 0.602428 0.025359 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7277(3) 0.6085(3) 0.1127(2) 0.0252(9) Uani 1 1 d G U . . .
C26 C 0.6808(4) 0.6316(3) 0.16329(19) 0.0239(9) Uani 1 1 d G U . . .
C27 C 0.9166(5) 0.6358(3) 0.0865(2) 0.0258(9) Uani 1 1 d G U . . .
C32 C 0.9320(5) 0.6515(3) 0.0254(2) 0.0297(11) Uani 1 1 d G U . . .
H32 H 0.912317 0.623603 -0.000988 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9763(5) 0.7079(3) 0.00290(17) 0.0338(10) Uani 1 1 d DG U . . .
C34 C 1.0051(5) 0.7486(3) 0.0415(2) 0.0300(11) Uani 1 1 d G U . . .
H34 H 1.035346 0.787194 0.026127 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9897(5) 0.7330(3) 0.1026(2) 0.0262(9) Uani 1 1 d G U . . .
C36 C 0.9454(5) 0.6766(3) 0.12506(17) 0.0250(9) Uani 1 1 d G U . . .
C28 C 0.5035(7) 0.6583(5) -0.0007(4) 0.0434(13) Uani 1 1 d D U . . .
C29 C 0.4377(9) 0.6043(6) 0.0115(5) 0.057(2) Uani 1 1 d D U . . .
H29A H 0.480354 0.555601 0.016865 0.085 Uiso 1 1 calc R U . . .
H29B H 0.390995 0.611054 -0.022417 0.085 Uiso 1 1 calc R U . . .
H29C H 0.399240 0.611365 0.047867 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4323(9) 0.7303(6) -0.0139(5) 0.057(2) Uani 1 1 d D U . . .
H30A H 0.392484 0.733099 -0.050130 0.085 Uiso 1 1 calc R U . . .
H30B H 0.470708 0.767747 -0.020154 0.085 Uiso 1 1 calc R U . . .
H30C H 0.387084 0.737320 0.019814 0.085 Uiso 1 1 calc R U . . .
C31 C 0.5653(8) 0.6425(7) -0.0545(4) 0.052(2) Uani 1 1 d D U . . .
H31A H 0.610932 0.675148 -0.062415 0.077 Uiso 1 1 calc R U . . .
H31B H 0.520528 0.649146 -0.089261 0.077 Uiso 1 1 calc R U . . .
H31C H 0.604853 0.592862 -0.046844 0.077 Uiso 1 1 calc R U . . .
C37 C 0.9971(7) 0.7249(5) -0.0665(4) 0.0420(13) Uani 1 1 d D U . . .
C38 C 0.9611(10) 0.6753(6) -0.1012(5) 0.054(2) Uani 1 1 d D U . . .
H38A H 0.991724 0.625438 -0.084003 0.081 Uiso 1 1 calc R U . . .
H38B H 0.980654 0.684709 -0.143080 0.081 Uiso 1 1 calc R U . . .
H38C H 0.887564 0.683463 -0.099086 0.081 Uiso 1 1 calc R U . . .
C39 C 0.9445(9) 0.8020(5) -0.0908(5) 0.052(2) Uani 1 1 d D U . . .
H39A H 0.957599 0.812600 -0.133654 0.078 Uiso 1 1 calc R U . . .
H39B H 0.970258 0.834451 -0.069658 0.078 Uiso 1 1 calc R U . . .
H39C H 0.871754 0.808537 -0.084859 0.078 Uiso 1 1 calc R U . . .
C40 C 1.1088(8) 0.7153(6) -0.0758(5) 0.051(2) Uani 1 1 d D U . . .
H40A H 1.135273 0.744895 -0.051820 0.076 Uiso 1 1 calc R U . . .
H40B H 1.121407 0.730057 -0.118185 0.076 Uiso 1 1 calc R U . . .
H40C H 1.142565 0.664821 -0.063344 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7789(7) 0.4855(5) 0.3241(4) 0.0267(10) Uani 1 1 d . U . . .
C42 C 0.8143(5) 0.3135(3) 0.43391(19) 0.0260(10) Uani 1 1 d G U . . .
C43 C 0.8162(5) 0.3830(3) 0.4077(2) 0.0259(11) Uani 1 1 d G U . . .
H43 H 0.847731 0.411344 0.428108 0.031 Uiso 1 1 calc R U . . .
C44 C 0.7720(5) 0.4112(2) 0.3515(2) 0.0263(10) Uani 1 1 d G U . . .
C45 C 0.7258(5) 0.3698(3) 0.32160(19) 0.0284(10) Uani 1 1 d G U . . .
C46 C 0.7239(5) 0.3002(3) 0.3478(2) 0.0273(11) Uani 1 1 d G U . . .
H46 H 0.692336 0.271934 0.327397 0.033 Uiso 1 1 calc R U . . .
C47 C 0.7681(5) 0.2721(2) 0.4040(2) 0.0267(9) Uani 1 1 d G U . . .
C48 C 0.8247(5) 0.2042(3) 0.4919(2) 0.0272(10) Uani 1 1 d G U . . .
C49 C 0.8552(5) 0.1488(2) 0.5397(2) 0.0289(11) Uani 1 1 d G U . . .
H49 H 0.837126 0.104241 0.540240 0.035 Uiso 1 1 calc R U . . .
C50 C 0.9120(5) 0.1584(2) 0.5866(2) 0.0311(10) Uani 1 1 d G U . . .
C51 C 0.9383(5) 0.2236(3) 0.5858(2) 0.0280(10) Uani 1 1 d G U . . .
C52 C 0.9079(5) 0.2790(2) 0.5380(2) 0.0269(11) Uani 1 1 d G U . . .
H52 H 0.925948 0.323543 0.537425 0.032 Uiso 1 1 calc R U . . .
C53 C 0.8511(5) 0.2693(2) 0.4911(2) 0.0267(10) Uani 1 1 d G U . . .
C54 C 1.0044(7) 0.2397(5) 0.6321(4) 0.0282(10) Uani 1 1 d . U . . .
C55 C 0.5975(5) 0.4590(3) 0.2538(2) 0.0366(12) Uani 1 1 d G U . . .
H55 H 0.573963 0.481664 0.287165 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5514(4) 0.4854(3) 0.1980(3) 0.0393(13) Uani 1 1 d G U . . .
H56 H 0.496329 0.526043 0.193066 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5858(5) 0.4522(3) 0.1492(2) 0.0411(13) Uani 1 1 d G U . . .
H57 H 0.554330 0.470222 0.111005 0.049 Uiso 1 1 calc R U . . .
C58 C 0.6664(5) 0.3927(3) 0.1564(2) 0.0410(13) Uani 1 1 d G U . . .
H58 H 0.689966 0.370022 0.123042 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7125(4) 0.3663(3) 0.2123(3) 0.0378(12) Uani 1 1 d G U . . .
H59 H 0.767602 0.325643 0.217140 0.045 Uiso 1 1 calc R U . . .
C60 C 0.6781(5) 0.3995(3) 0.2610(2) 0.0335(11) Uani 1 1 d G U . . .
C61 C 0.7745(5) 0.1258(3) 0.3670(2) 0.0308(12) Uani 1 1 d G U . . .
H61 H 0.811742 0.152832 0.340342 0.037 Uiso 1 1 calc R U . . .
C62 C 0.7489(5) 0.0661(3) 0.3510(2) 0.0325(12) Uani 1 1 d G U . . .
H62 H 0.768597 0.052221 0.313427 0.039 Uiso 1 1 calc R U . . .
C63 C 0.6945(5) 0.0265(3) 0.3900(2) 0.0323(12) Uani 1 1 d G U . . .
H63 H 0.676963 -0.014317 0.379032 0.039 Uiso 1 1 calc R U . . .
C64 C 0.6657(5) 0.0468(3) 0.4449(2) 0.0315(12) Uani 1 1 d G U . . .
H64 H 0.628473 0.019755 0.471551 0.038 Uiso 1 1 calc R U . . .
C65 C 0.6913(5) 0.1065(3) 0.4609(2) 0.0303(12) Uani 1 1 d G U . . .
H65 H 0.671618 0.120366 0.498467 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7457(5) 0.1461(3) 0.4219(2) 0.0291(10) Uani 1 1 d G U . . .
C67 C 0.9635(6) 0.0260(3) 0.6240(2) 0.0431(13) Uani 1 1 d G U . . .
H67 H 0.958073 0.018965 0.583838 0.052 Uiso 1 1 calc R U . . .
C68 C 0.9902(6) -0.0328(2) 0.6694(3) 0.0466(14) Uani 1 1 d G U . . .
H68 H 1.002976 -0.079989 0.660288 0.056 Uiso 1 1 calc R U . . .
C69 C 0.9982(6) -0.0225(3) 0.7283(2) 0.0470(14) Uani 1 1 d G U . . .
H69 H 1.016436 -0.062690 0.759288 0.056 Uiso 1 1 calc R U . . .
C70 C 0.9795(6) 0.0465(3) 0.7416(2) 0.0455(14) Uani 1 1 d G U . . .
H70 H 0.984994 0.053562 0.781838 0.055 Uiso 1 1 calc R U . . .
C71 C 0.9529(6) 0.1053(2) 0.6962(3) 0.0421(13) Uani 1 1 d G U . . .
H71 H 0.940091 0.152516 0.705389 0.051 Uiso 1 1 calc R U . . .
C72 C 0.9449(6) 0.0950(3) 0.6374(2) 0.0379(11) Uani 1 1 d G U . . .
C73 C 0.6721(7) 0.6989(5) 0.4169(4) 0.0234(9) Uani 1 1 d . U . . .
C74 C 0.6608(4) 0.6465(2) 0.58332(19) 0.0221(9) Uani 1 1 d G U . . .
C75 C 0.6822(4) 0.6439(2) 0.5234(2) 0.0228(11) Uani 1 1 d G U . . .
H75 H 0.727986 0.603452 0.512433 0.027 Uiso 1 1 calc R U . . .
C76 C 0.6367(4) 0.7005(3) 0.47956(16) 0.0229(9) Uani 1 1 d G U . . .
C77 C 0.5697(4) 0.7597(2) 0.49561(19) 0.0242(10) Uani 1 1 d G U . . .
C78 C 0.5482(4) 0.7623(2) 0.5555(2) 0.0233(11) Uani 1 1 d G U . . .
H78 H 0.502440 0.802746 0.566495 0.028 Uiso 1 1 calc R U . . .
C79 C 0.5938(4) 0.7057(3) 0.59937(16) 0.0229(9) Uani 1 1 d G U . . .
C80 C 0.6504(4) 0.6329(2) 0.6847(2) 0.0239(10) Uani 1 1 d G U . . .
C81 C 0.6760(4) 0.6033(3) 0.74399(19) 0.0255(11) Uani 1 1 d G U . . .
H81 H 0.641255 0.625053 0.775325 0.031 Uiso 1 1 calc R U . . .
C82 C 0.7526(4) 0.5417(3) 0.75746(17) 0.0278(10) Uani 1 1 d G U . . .
C83 C 0.8035(4) 0.5098(2) 0.7116(2) 0.0259(10) Uani 1 1 d G U . . .
C84 C 0.7778(4) 0.5395(3) 0.65230(19) 0.0244(11) Uani 1 1 d G U . . .
H84 H 0.812632 0.517654 0.620970 0.029 Uiso 1 1 calc R U . . .
C85 C 0.7013(4) 0.6010(3) 0.63883(17) 0.0231(10) Uani 1 1 d G U . . .
C86 C 0.8981(7) 0.4523(5) 0.7243(4) 0.0267(10) Uani 1 1 d . U . . .
C87 C 0.4660(5) 0.8097(2) 0.4020(3) 0.0293(12) Uani 1 1 d G U . . .
H87 H 0.464736 0.762117 0.397615 0.035 Uiso 1 1 calc R U . . .
C88 C 0.4139(4) 0.8673(3) 0.3612(2) 0.0315(12) Uani 1 1 d G U . . .
H88 H 0.376980 0.859142 0.328971 0.038 Uiso 1 1 calc R U . . .
C89 C 0.4158(5) 0.9369(2) 0.3676(2) 0.0324(12) Uani 1 1 d G U . . .
H89 H 0.380148 0.976324 0.339767 0.039 Uiso 1 1 calc R U . . .
C90 C 0.4698(5) 0.9489(2) 0.4148(3) 0.0313(12) Uani 1 1 d G U . . .
H90 H 0.471070 0.996482 0.419206 0.038 Uiso 1 1 calc R U . . .
C91 C 0.5219(4) 0.8913(3) 0.4556(2) 0.0292(12) Uani 1 1 d G U . . .
H91 H 0.558826 0.899458 0.487850 0.035 Uiso 1 1 calc R U . . .
C92 C 0.5200(4) 0.8217(2) 0.4492(2) 0.0273(10) Uani 1 1 d G U . . .
C93 C 0.5485(5) 0.8183(3) 0.6836(2) 0.0318(12) Uani 1 1 d G U . . .
H93 H 0.588690 0.832301 0.651109 0.038 Uiso 1 1 calc R U . . .
C94 C 0.5018(5) 0.8679(2) 0.7190(3) 0.0349(13) Uani 1 1 d G U . . .
H94 H 0.510043 0.915731 0.710781 0.042 Uiso 1 1 calc R U . . .
C95 C 0.4430(5) 0.8474(3) 0.7666(2) 0.0359(13) Uani 1 1 d G U . . .
H95 H 0.411042 0.881260 0.790794 0.043 Uiso 1 1 calc R U . . .
C96 C 0.4309(5) 0.7774(3) 0.7787(2) 0.0340(13) Uani 1 1 d G U . . .
H96 H 0.390689 0.763359 0.811136 0.041 Uiso 1 1 calc R U . . .
C97 C 0.4776(5) 0.7278(2) 0.7432(3) 0.0304(12) Uani 1 1 d G U . . .
H97 H 0.469335 0.679927 0.751465 0.036 Uiso 1 1 calc R U . . .
C98 C 0.5364(5) 0.7483(3) 0.6957(2) 0.0283(10) Uani 1 1 d G U . . .
C99 C 0.7972(5) 0.5517(2) 0.8610(3) 0.0381(13) Uani 1 1 d G U . . .
H99 H 0.797144 0.600530 0.846938 0.046 Uiso 1 1 calc R U . . .
C100 C 0.8184(5) 0.5229(3) 0.9209(2) 0.0410(13) Uani 1 1 d G U . . .
H100 H 0.832804 0.552064 0.947833 0.049 Uiso 1 1 calc R U . . .
C101 C 0.8185(5) 0.4514(3) 0.9415(2) 0.0421(13) Uani 1 1 d G U . . .
H101 H 0.833006 0.431704 0.982424 0.050 Uiso 1 1 calc R U . . .
C102 C 0.7975(5) 0.4087(2) 0.9021(3) 0.0413(13) Uani 1 1 d G U . . .
H102 H 0.797547 0.359810 0.916121 0.050 Uiso 1 1 calc R U . . .
C103 C 0.7763(5) 0.4375(3) 0.8421(2) 0.0379(13) Uani 1 1 d G U . . .
H103 H 0.761887 0.408276 0.815226 0.045 Uiso 1 1 calc R U . . .
C104 C 0.7762(5) 0.5090(3) 0.82160(19) 0.0340(11) Uani 1 1 d G U . . .
N1_1 N 0.2671(7) 0.6357(5) 0.3446(4) 0.0473(18) Uani 1 1 d . U . . .
H1A_1 H 0.261575 0.624355 0.384954 0.057 Uiso 1 1 calc R U . . .
H1B_1 H 0.210893 0.629413 0.327171 0.057 Uiso 1 1 calc R U . . .
C1_1 C 0.2723(8) 0.7121(6) 0.3291(5) 0.049(2) Uani 1 1 d . U . . .
H1C_1 H 0.272425 0.725641 0.285507 0.074 Uiso 1 1 calc R U . . .
H1D_1 H 0.334130 0.718677 0.346373 0.074 Uiso 1 1 calc R U . . .
H1E_1 H 0.213626 0.742279 0.345215 0.074 Uiso 1 1 calc R U . . .
C2_1 C 0.3561(8) 0.5870(6) 0.3250(5) 0.049(2) Uani 1 1 d . U . . .
H2A_1 H 0.353916 0.591320 0.281340 0.074 Uiso 1 1 calc R U . . .
H2B_1 H 0.356552 0.537557 0.343227 0.074 Uiso 1 1 calc R U . . .
H2C_1 H 0.417249 0.599693 0.337376 0.074 Uiso 1 1 calc R U . . .
O1_2 O 0.7239(5) 0.4448(4) 0.5395(3) 0.0440(16) Uani 1 1 d . U . . .
N1_2 N 0.6014(6) 0.4307(5) 0.4788(4) 0.0414(14) Uani 1 1 d . U . . .
C1_2 C 0.6692(8) 0.4642(6) 0.4938(5) 0.0415(15) Uani 1 1 d . U . . .
H1_2 H 0.676627 0.506119 0.467632 0.050 Uiso 1 1 calc R U . . .
C2_2 C 0.5877(8) 0.3654(6) 0.5151(5) 0.044(2) Uani 1 1 d . U . . .
H2A_2 H 0.648327 0.343122 0.539935 0.066 Uiso 1 1 calc R U . . .
H2B_2 H 0.575939 0.332378 0.489150 0.066 Uiso 1 1 calc R U . . .
H2C_2 H 0.529594 0.376417 0.540899 0.066 Uiso 1 1 calc R U . . .
C3_2 C 0.5439(8) 0.4558(6) 0.4230(5) 0.043(2) Uani 1 1 d . U . . .
H3A_2 H 0.562034 0.499479 0.402336 0.065 Uiso 1 1 calc R U . . .
H3B_2 H 0.471750 0.466231 0.431523 0.065 Uiso 1 1 calc R U . . .
H3C_2 H 0.559275 0.418675 0.397593 0.065 Uiso 1 1 calc R U . . .
O1_4 O 0.9455(7) 0.2114(6) 0.2664(6) 0.089(3) Uani 0.723(7) 1 d G U P A 1
N1_4 N 1.0593(6) 0.2794(5) 0.2778(5) 0.087(3) Uani 0.723(7) 1 d G U P A 1
C1_4 C 0.9652(6) 0.2671(5) 0.2747(6) 0.087(3) Uani 0.723(7) 1 d G U P A 1
H1_4 H 0.909973 0.305562 0.279487 0.105 Uiso 0.723(7) 1 calc R U P A 1
C2_4 C 1.1481(6) 0.2234(7) 0.2710(10) 0.088(3) Uani 0.723(7) 1 d G U P A 1
H2A_4 H 1.208790 0.241532 0.274462 0.133 Uiso 0.723(7) 1 calc R U P A 1
H2B_4 H 1.149608 0.181877 0.302354 0.133 Uiso 0.723(7) 1 calc R U P A 1
H2C_4 H 1.145583 0.209190 0.231666 0.133 Uiso 0.723(7) 1 calc R U P A 1
C3_4 C 1.0750(10) 0.3479(6) 0.2879(9) 0.088(3) Uani 0.723(7) 1 d G U P A 1
H3A_4 H 1.147401 0.346113 0.288660 0.132 Uiso 0.723(7) 1 calc R U P A 1
H3B_4 H 1.042012 0.385705 0.255632 0.132 Uiso 0.723(7) 1 calc R U P A 1
H3C_4 H 1.046096 0.358293 0.326307 0.132 Uiso 0.723(7) 1 calc R U P A 1
O1_5 O 0.945(2) 0.6014(15) 0.5380(14) 0.089(3) Uani 0.277(7) 1 d G U P A -1
N1_5 N 0.976(2) 0.5251(13) 0.4689(15) 0.087(3) Uani 0.277(7) 1 d G U P A -1
C1_5 C 0.978(3) 0.5424(13) 0.5247(14) 0.087(3) Uani 0.277(7) 1 d G U P A -1
H1_5 H 1.007944 0.505057 0.555977 0.105 Uiso 0.277(7) 1 calc R U P A -1
C2_5 C 0.932(4) 0.5792(19) 0.4184(13) 0.088(3) Uani 0.277(7) 1 d G U P A -1
H2A_5 H 0.937248 0.557400 0.382099 0.133 Uiso 0.277(7) 1 calc R U P A -1
H2B_5 H 0.860733 0.598512 0.426119 0.133 Uiso 0.277(7) 1 calc R U P A -1
H2C_5 H 0.967802 0.618008 0.413028 0.133 Uiso 0.277(7) 1 calc R U P A -1
C3_5 C 1.018(4) 0.4530(16) 0.458(2) 0.088(3) Uani 0.277(7) 1 d G U P A -1
H3A_5 H 1.009624 0.451422 0.414964 0.132 Uiso 0.277(7) 1 calc R U P A -1
H3B_5 H 1.089956 0.439113 0.468423 0.132 Uiso 0.277(7) 1 calc R U P A -1
H3C_5 H 0.982820 0.419714 0.481484 0.132 Uiso 0.277(7) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Mg1 3.087(4) . ?
S1 O1 1.450(6) . ?
S1 O2 1.425(6) . ?
S1 C1 1.744(4) . ?
S1 C35 1.744(4) . ?
S2 Mg2 3.049(4) . ?
S2 O4 1.443(6) . ?
S2 O5 1.433(6) . ?
S2 C5 1.749(5) . ?
S2 C11 1.746(4) . ?
S3 Mg3 3.099(4) . ?
S3 O7 1.458(6) . ?
S3 O8 1.437(6) . ?
S3 C15 1.736(4) . ?
S3 C21 1.733(4) . ?
S4 Mg4 3.056(3) . ?
S4 O10 1.450(6) . ?
S4 O11 1.434(6) . ?
S4 C25 1.748(4) . ?
S4 C27 1.744(4) . ?
Mg1 O1 2.054(6) . ?
Mg1 O3 2.075(6) . ?
Mg1 O12 2.082(6) . ?
Mg1 O13 2.217(6) . ?
Mg1 O16 2.010(6) 2_766 ?
Mg1 O21 2.053(6) 2_766 ?
Mg2 O3 2.060(6) . ?
Mg2 O4 2.033(6) . ?
Mg2 O6 2.124(6) . ?
Mg2 O13 2.218(6) . ?
Mg2 O17 2.024(6) 2_766 ?
Mg2 O19 1.983(6) . ?
Mg3 O6 2.108(6) . ?
Mg3 O7 2.055(6) . ?
Mg3 O9 2.105(6) . ?
Mg3 O13 2.236(6) . ?
Mg3 O14 2.015(6) . ?
Mg3 O18 2.047(6) . ?
Mg4 O9 2.049(6) . ?
Mg4 O10 2.032(6) . ?
Mg4 O12 2.094(6) . ?
Mg4 O13 2.219(6) . ?
Mg4 O15 2.010(6) . ?
Mg4 O20 2.000(7) 2_766 ?
O3 C6 1.379(7) . ?
O6 C16 1.386(7) . ?
O9 C26 1.387(7) . ?
O12 C36 1.378(7) . ?
O14 C41 1.239(11) . ?
O15 C41 1.250(11) . ?
O16 C54 1.250(11) . ?
O17 C54 1.241(11) . ?
O18 C73 1.255(10) . ?
O19 C73 1.245(10) . ?
O20 C86 1.232(11) . ?
O21 C86 1.256(11) . ?
N1 C47 1.389(8) . ?
N1 C48 1.386(8) . ?
N1 C66 1.413(8) . ?
N2 C79 1.377(8) . ?
N2 C80 1.385(8) . ?
N2 C98 1.416(8) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.574(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.456(11) . ?
C7 C9 1.527(12) . ?
C7 C10 1.499(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C17 1.579(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 C18 1.510(11) . ?
C17 C19 1.510(11) . ?
C17 C20 1.487(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.589(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C32 1.3900 . ?
C27 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C37 1.587(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C28 C29 1.520(11) . ?
C28 C30 1.496(11) . ?
C28 C31 1.502(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 C38 1.506(11) . ?
C37 C39 1.521(11) . ?
C37 C40 1.506(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.497(10) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 C53 1.459(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C60 1.498(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 C72 1.531(6) . ?
C51 C52 1.3900 . ?
C51 C54 1.512(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C73 C76 1.495(10) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C74 C85 1.451(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C92 1.500(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C82 C104 1.497(5) . ?
C83 C84 1.3900 . ?
C83 C86 1.498(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
N1_1 H1A_1 0.9100 . ?
N1_1 H1B_1 0.9100 . ?
N1_1 C1_1 1.486(14) . ?
N1_1 C2_1 1.468(14) . ?
C1_1 H1C_1 0.9800 . ?
C1_1 H1D_1 0.9800 . ?
C1_1 H1E_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
O1_2 C1_2 1.242(12) . ?
N1_2 C1_2 1.323(13) . ?
N1_2 C2_2 1.442(13) . ?
N1_2 C3_2 1.453(13) . ?
C1_2 H1_2 0.9500 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
O1_4 C1_4 1.2167 . ?
N1_4 C1_4 1.3622 . ?
N1_4 C2_4 1.4531 . ?
N1_4 C3_4 1.4514 . ?
C1_4 H1_4 0.9500 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
O1_5 C1_5 1.2168 . ?
N1_5 C1_5 1.3626 . ?
N1_5 C2_5 1.4551 . ?
N1_5 C3_5 1.4500 . ?
C1_5 H1_5 0.9500 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 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
O1 S1 Mg1 34.1(2) . . ?
O1 S1 C1 109.1(3) . . ?
O1 S1 C35 108.9(3) . . ?
O2 S1 Mg1 150.4(3) . . ?
O2 S1 O1 116.3(4) . . ?
O2 S1 C1 107.4(3) . . ?
O2 S1 C35 108.1(3) . . ?
C1 S1 Mg1 89.5(2) . . ?
C35 S1 Mg1 89.12(19) . . ?
C35 S1 C1 106.6(3) . . ?
O4 S2 Mg2 34.6(2) . . ?
O4 S2 C5 108.6(3) . . ?
O4 S2 C11 108.8(3) . . ?
O5 S2 Mg2 151.0(3) . . ?
O5 S2 O4 116.5(4) . . ?
O5 S2 C5 107.4(3) . . ?
O5 S2 C11 107.2(3) . . ?
C5 S2 Mg2 87.85(19) . . ?
C11 S2 Mg2 90.45(19) . . ?
C11 S2 C5 108.2(3) . . ?
O7 S3 Mg3 33.8(2) . . ?
O7 S3 C15 108.4(3) . . ?
O7 S3 C21 109.2(3) . . ?
O8 S3 Mg3 149.7(3) . . ?
O8 S3 O7 115.9(4) . . ?
O8 S3 C15 107.3(3) . . ?
O8 S3 C21 107.4(3) . . ?
C15 S3 Mg3 89.9(2) . . ?
C21 S3 Mg3 89.6(2) . . ?
C21 S3 C15 108.3(3) . . ?
O10 S4 Mg4 34.4(2) . . ?
O10 S4 C25 109.3(3) . . ?
O10 S4 C27 109.1(3) . . ?
O11 S4 Mg4 150.5(3) . . ?
O11 S4 O10 116.1(4) . . ?
O11 S4 C25 108.4(3) . . ?
O11 S4 C27 107.9(3) . . ?
C25 S4 Mg4 88.46(19) . . ?
C27 S4 Mg4 89.74(19) . . ?
C27 S4 C25 105.5(3) . . ?
O1 Mg1 O3 86.3(2) . . ?
O1 Mg1 O12 87.5(2) . . ?
O1 Mg1 O13 164.4(3) . . ?
O3 Mg1 O12 89.6(2) . . ?
O3 Mg1 O13 81.6(2) . . ?
O12 Mg1 O13 82.6(2) . . ?
O16 Mg1 O1 91.2(3) 2_766 . ?
O16 Mg1 O3 93.8(3) 2_766 . ?
O16 Mg1 O12 176.3(3) 2_766 . ?
O16 Mg1 O13 99.4(3) 2_766 . ?
O16 Mg1 O21 79.3(3) 2_766 2_766 ?
O21 Mg1 O1 90.2(3) 2_766 . ?
O21 Mg1 O3 172.2(3) 2_766 . ?
O21 Mg1 O12 97.3(3) 2_766 . ?
O21 Mg1 O13 103.0(2) 2_766 . ?
O3 Mg2 O6 90.4(2) . . ?
O3 Mg2 O13 81.9(2) . . ?
O4 Mg2 O3 89.0(3) . . ?
O4 Mg2 O6 87.8(2) . . ?
O4 Mg2 O13 166.0(3) . . ?
O6 Mg2 O13 81.7(2) . . ?
O17 Mg2 O3 91.6(3) 2_766 . ?
O17 Mg2 O4 87.6(3) 2_766 . ?
O17 Mg2 O6 174.9(3) 2_766 . ?
O17 Mg2 O13 103.3(3) 2_766 . ?
O19 Mg2 O3 177.2(3) . . ?
O19 Mg2 O4 90.7(3) . . ?
O19 Mg2 O6 92.4(3) . . ?
O19 Mg2 O13 98.9(2) . . ?
O19 Mg2 O17 85.6(3) . 2_766 ?
O6 Mg3 O13 81.6(2) . . ?
O7 Mg3 O6 87.1(2) . . ?
O7 Mg3 O9 85.3(2) . . ?
O7 Mg3 O13 162.3(3) . . ?
O9 Mg3 O6 88.7(2) . . ?
O9 Mg3 O13 80.9(2) . . ?
O14 Mg3 O6 177.9(3) . . ?
O14 Mg3 O7 92.0(3) . . ?
O14 Mg3 O9 93.2(3) . . ?
O14 Mg3 O13 99.7(2) . . ?
O14 Mg3 O18 83.3(3) . . ?
O18 Mg3 O6 94.8(2) . . ?
O18 Mg3 O7 90.8(3) . . ?
O18 Mg3 O9 174.7(3) . . ?
O18 Mg3 O13 103.7(2) . . ?
O9 Mg4 O12 91.7(2) . . ?
O9 Mg4 O13 82.5(2) . . ?
O10 Mg4 O9 88.4(2) . . ?
O10 Mg4 O12 88.2(2) . . ?
O10 Mg4 O13 166.6(3) . . ?
O12 Mg4 O13 82.2(2) . . ?
O15 Mg4 O9 93.4(3) . . ?
O15 Mg4 O10 90.4(3) . . ?
O15 Mg4 O12 174.6(3) . . ?
O15 Mg4 O13 100.0(3) . . ?
O20 Mg4 O9 177.9(3) 2_766 . ?
O20 Mg4 O10 90.6(3) 2_766 . ?
O20 Mg4 O12 90.1(3) 2_766 . ?
O20 Mg4 O13 98.8(2) 2_766 . ?
O20 Mg4 O15 84.7(3) 2_766 . ?
S1 O1 Mg1 122.5(4) . . ?
Mg2 O3 Mg1 93.9(3) . . ?
C6 O3 Mg1 133.8(4) . . ?
C6 O3 Mg2 131.8(4) . . ?
S2 O4 Mg2 121.7(4) . . ?
Mg3 O6 Mg2 92.1(2) . . ?
C16 O6 Mg2 131.9(4) . . ?
C16 O6 Mg3 133.2(4) . . ?
S3 O7 Mg3 122.9(4) . . ?
Mg4 O9 Mg3 94.2(2) . . ?
C26 O9 Mg3 133.8(4) . . ?
C26 O9 Mg4 131.9(4) . . ?
S4 O10 Mg4 121.8(4) . . ?
Mg1 O12 Mg4 92.4(2) . . ?
C36 O12 Mg1 133.6(4) . . ?
C36 O12 Mg4 132.2(4) . . ?
Mg1 O13 Mg2 85.9(2) . . ?
Mg1 O13 Mg3 150.3(3) . . ?
Mg1 O13 Mg4 85.6(2) . . ?
Mg2 O13 Mg3 86.3(2) . . ?
Mg2 O13 Mg4 148.3(3) . . ?
Mg4 O13 Mg3 86.1(2) . . ?
C41 O14 Mg3 129.4(6) . . ?
C41 O15 Mg4 129.6(6) . . ?
C54 O16 Mg1 129.7(6) . 2_766 ?
C54 O17 Mg2 128.0(6) . 2_766 ?
C73 O18 Mg3 124.8(6) . . ?
C73 O19 Mg2 134.9(6) . . ?
C86 O20 Mg4 136.0(6) . 2_766 ?
C86 O21 Mg1 122.5(6) . 2_766 ?
C47 N1 C66 126.5(6) . . ?
C48 N1 C47 107.8(6) . . ?
C48 N1 C66 125.1(6) . . ?
C79 N2 C80 107.9(6) . . ?
C79 N2 C98 127.9(6) . . ?
C80 N2 C98 123.2(6) . . ?
C2 C1 S1 114.8(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 S1 125.2(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C7 123.0(5) . . ?
C4 C3 C7 117.0(5) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 S2 112.4(3) . . ?
C6 C5 S2 127.5(3) . . ?
C6 C5 C4 120.0 . . ?
O3 C6 C1 120.4(4) . . ?
O3 C6 C5 119.6(4) . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C3 113.7(8) . . ?
C8 C7 C9 111.0(10) . . ?
C8 C7 C10 112.1(10) . . ?
C9 C7 C3 110.0(8) . . ?
C10 C7 C3 110.1(8) . . ?
C10 C7 C9 99.1(9) . . ?
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 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 114.9(3) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 S2 125.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C17 118.6(5) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C17 121.2(5) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 S3 115.4(3) . . ?
C16 C15 S3 124.5(3) . . ?
C16 C15 C14 120.0 . . ?
O6 C16 C11 119.9(4) . . ?
O6 C16 C15 120.0(4) . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C13 108.0(8) . . ?
C18 C17 C19 106.7(9) . . ?
C19 C17 C13 111.5(8) . . ?
C20 C17 C13 112.3(8) . . ?
C20 C17 C18 108.5(9) . . ?
C20 C17 C19 109.7(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S3 113.2(3) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 S3 126.7(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C28 118.6(5) . . ?
C24 C23 C28 121.3(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 S4 113.8(3) . . ?
C26 C25 S4 126.2(3) . . ?
C26 C25 C24 120.0 . . ?
O9 C26 C21 119.4(4) . . ?
O9 C26 C25 120.6(4) . . ?
C25 C26 C21 120.0 . . ?
C32 C27 S4 114.7(3) . . ?
C32 C27 C36 120.0 . . ?
C36 C27 S4 125.2(3) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C37 120.5(5) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C37 119.5(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 S1 114.1(3) . . ?
C34 C35 C36 120.0 . . ?
C36 C35 S1 125.9(3) . . ?
O12 C36 C27 120.5(4) . . ?
O12 C36 C35 119.5(4) . . ?
C35 C36 C27 120.0 . . ?
C29 C28 C23 108.1(7) . . ?
C30 C28 C23 111.6(8) . . ?
C30 C28 C29 105.8(9) . . ?
C30 C28 C31 110.6(9) . . ?
C31 C28 C23 112.9(7) . . ?
C31 C28 C29 107.5(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C37 C33 112.1(7) . . ?
C38 C37 C39 109.3(9) . . ?
C39 C37 C33 109.4(7) . . ?
C40 C37 C33 109.4(7) . . ?
C40 C37 C38 107.5(9) . . ?
C40 C37 C39 109.1(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 O15 124.7(8) . . ?
O14 C41 C44 119.2(8) . . ?
O15 C41 C44 116.1(8) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C53 133.6(4) . . ?
C47 C42 C53 106.4(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C41 118.1(5) . . ?
C43 C44 C45 120.0 . . ?
C45 C44 C41 121.8(5) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C60 120.5(4) . . ?
C46 C45 C60 119.5(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
N1 C47 C42 109.6(4) . . ?
N1 C47 C46 130.4(4) . . ?
C46 C47 C42 120.0 . . ?
N1 C48 C49 130.1(4) . . ?
N1 C48 C53 109.8(4) . . ?
C49 C48 C53 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C72 117.7(4) . . ?
C51 C50 C72 122.3(4) . . ?
C50 C51 C54 125.2(5) . . ?
C52 C51 C50 120.0 . . ?
C52 C51 C54 114.7(5) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C42 106.4(4) . . ?
C52 C53 C42 133.5(4) . . ?
C52 C53 C48 120.0 . . ?
O16 C54 C51 117.0(8) . . ?
O17 C54 O16 125.0(9) . . ?
O17 C54 C51 117.8(8) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C60 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C45 120.0(4) . . ?
C59 C60 C45 120.0(4) . . ?
C59 C60 C55 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 N1 120.4(5) . . ?
C65 C66 N1 119.5(5) . . ?
C65 C66 C61 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C72 120.0 . . ?
C72 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C50 118.5(4) . . ?
C71 C72 C50 121.4(4) . . ?
C71 C72 C67 120.0 . . ?
O18 C73 C76 119.4(8) . . ?
O19 C73 O18 124.4(8) . . ?
O19 C73 C76 116.2(7) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C85 133.5(4) . . ?
C79 C74 C85 106.3(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C73 117.5(5) . . ?
C75 C76 C77 120.0 . . ?
C77 C76 C73 122.0(5) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C92 121.1(4) . . ?
C78 C77 C92 118.9(4) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
N2 C79 C74 109.8(4) . . ?
N2 C79 C78 130.2(4) . . ?
C78 C79 C74 120.0 . . ?
N2 C80 C81 130.1(4) . . ?
N2 C80 C85 109.5(4) . . ?
C81 C80 C85 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C104 119.1(4) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C104 120.8(4) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 C86 120.8(5) . . ?
C84 C83 C86 118.2(5) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C80 C85 C74 106.3(4) . . ?
C84 C85 C74 133.6(4) . . ?
C84 C85 C80 120.0 . . ?
O20 C86 O21 124.6(9) . . ?
O20 C86 C83 116.4(8) . . ?
O21 C86 C83 119.0(8) . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C92 120.0 . . ?
C92 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C77 119.7(4) . . ?
C91 C92 C77 120.1(4) . . ?
C91 C92 C87 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C93 C98 N2 120.4(5) . . ?
C97 C98 N2 119.6(5) . . ?
C97 C98 C93 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C99 C104 C82 118.8(4) . . ?
C103 C104 C82 121.2(4) . . ?
C103 C104 C99 120.0 . . ?
H1A_1 N1_1 H1B_1 107.9 . . ?
C1_1 N1_1 H1A_1 109.2 . . ?
C1_1 N1_1 H1B_1 109.2 . . ?
C2_1 N1_1 H1A_1 109.2 . . ?
C2_1 N1_1 H1B_1 109.2 . . ?
C2_1 N1_1 C1_1 112.3(8) . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
N1_1 C1_1 H1D_1 109.5 . . ?
N1_1 C1_1 H1E_1 109.5 . . ?
H1C_1 C1_1 H1D_1 109.5 . . ?
H1C_1 C1_1 H1E_1 109.5 . . ?
H1D_1 C1_1 H1E_1 109.5 . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_2 N1_2 C2_2 121.0(9) . . ?
C1_2 N1_2 C3_2 120.9(9) . . ?
C2_2 N1_2 C3_2 117.9(9) . . ?
O1_2 C1_2 N1_2 124.9(10) . . ?
O1_2 C1_2 H1_2 117.6 . . ?
N1_2 C1_2 H1_2 117.6 . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C3_2 H3A_2 109.5 . . ?
N1_2 C3_2 H3B_2 109.5 . . ?
N1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_4 N1_4 C2_4 120.6 . . ?
C1_4 N1_4 C3_4 121.8 . . ?
C3_4 N1_4 C2_4 117.7 . . ?
O1_4 C1_4 N1_4 126.0 . . ?
O1_4 C1_4 H1_4 117.0 . . ?
N1_4 C1_4 H1_4 117.0 . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_5 N1_5 C2_5 120.6 . . ?
C1_5 N1_5 C3_5 121.8 . . ?
C3_5 N1_5 C2_5 117.6 . . ?
O1_5 C1_5 N1_5 126.0 . . ?
O1_5 C1_5 H1_5 117.0 . . ?
N1_5 C1_5 H1_5 117.0 . . ?
N1_5 C2_5 H2A_5 109.5 . . ?
N1_5 C2_5 H2B_5 109.5 . . ?
N1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
N1_5 C3_5 H3A_5 109.5 . . ?
N1_5 C3_5 H3B_5 109.5 . . ?
N1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?

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
S1 C1 C2 C3 -179.8(5) . . . . ?
S1 C1 C6 O3 0.1(6) . . . . ?
S1 C1 C6 C5 179.8(5) . . . . ?
S1 C35 C36 O12 -0.3(6) . . . . ?
S1 C35 C36 C27 179.6(5) . . . . ?
S2 C5 C6 O3 1.8(6) . . . . ?
S2 C5 C6 C1 -177.9(5) . . . . ?
S2 C11 C12 C13 178.4(5) . . . . ?
S2 C11 C16 O6 5.5(6) . . . . ?
S2 C11 C16 C15 -178.3(5) . . . . ?
S3 C15 C16 O6 -8.0(6) . . . . ?
S3 C15 C16 C11 175.8(5) . . . . ?
S3 C21 C22 C23 -176.5(4) . . . . ?
S3 C21 C26 O9 -4.1(6) . . . . ?
S3 C21 C26 C25 176.0(5) . . . . ?
S4 C25 C26 O9 0.0(6) . . . . ?
S4 C25 C26 C21 179.9(5) . . . . ?
S4 C27 C32 C33 177.0(5) . . . . ?
S4 C27 C36 O12 3.3(6) . . . . ?
S4 C27 C36 C35 -176.7(5) . . . . ?
Mg1 S1 C1 C2 177.4(3) . . . . ?
Mg1 S1 C1 C6 -2.4(4) . . . . ?
Mg1 S1 C35 C34 -174.2(3) . . . . ?
Mg1 S1 C35 C36 6.2(4) . . . . ?
Mg1 O3 C6 C1 4.6(8) . . . . ?
Mg1 O3 C6 C5 -175.1(4) . . . . ?
Mg1 O12 C36 C27 168.0(4) . . . . ?
Mg1 O12 C36 C35 -12.0(8) . . . . ?
Mg1 O16 C54 O17 -8.1(14) 2_766 . . . ?
Mg1 O16 C54 C51 175.9(5) 2_766 . . . ?
Mg1 O21 C86 O20 5.2(13) 2_766 . . . ?
Mg1 O21 C86 C83 -176.1(5) 2_766 . . . ?
Mg2 S2 C5 C4 -176.8(3) . . . . ?
Mg2 S2 C5 C6 1.2(4) . . . . ?
Mg2 S2 C11 C12 171.2(3) . . . . ?
Mg2 S2 C11 C16 -10.4(4) . . . . ?
Mg2 O3 C6 C1 173.7(4) . . . . ?
Mg2 O3 C6 C5 -6.0(8) . . . . ?
Mg2 O6 C16 C11 9.0(8) . . . . ?
Mg2 O6 C16 C15 -167.2(4) . . . . ?
Mg2 O17 C54 O16 -0.4(14) 2_766 . . . ?
Mg2 O17 C54 C51 175.6(5) 2_766 . . . ?
Mg2 O19 C73 O18 2.6(14) . . . . ?
Mg2 O19 C73 C76 -179.3(5) . . . . ?
Mg3 S3 C15 C14 -170.0(3) . . . . ?
Mg3 S3 C15 C16 14.1(4) . . . . ?
Mg3 S3 C21 C22 178.3(3) . . . . ?
Mg3 S3 C21 C26 2.0(4) . . . . ?
Mg3 O6 C16 C11 164.6(4) . . . . ?
Mg3 O6 C16 C15 -11.7(8) . . . . ?
Mg3 O9 C26 C21 4.5(8) . . . . ?
Mg3 O9 C26 C25 -175.6(4) . . . . ?
Mg3 O14 C41 O15 7.8(14) . . . . ?
Mg3 O14 C41 C44 -173.8(5) . . . . ?
Mg3 O18 C73 O19 1.3(13) . . . . ?
Mg3 O18 C73 C76 -176.8(5) . . . . ?
Mg4 S4 C25 C24 -179.7(3) . . . . ?
Mg4 S4 C25 C26 0.4(4) . . . . ?
Mg4 S4 C27 C32 175.7(3) . . . . ?
Mg4 S4 C27 C36 -7.5(4) . . . . ?
Mg4 O9 C26 C21 179.3(4) . . . . ?
Mg4 O9 C26 C25 -0.8(8) . . . . ?
Mg4 O12 C36 C27 8.1(8) . . . . ?
Mg4 O12 C36 C35 -172.0(4) . . . . ?
Mg4 O15 C41 O14 -7.2(14) . . . . ?
Mg4 O15 C41 C44 174.3(5) . . . . ?
Mg4 O20 C86 O21 -1.8(15) 2_766 . . . ?
Mg4 O20 C86 C83 179.5(5) 2_766 . . . ?
O1 S1 C1 C2 148.9(4) . . . . ?
O1 S1 C1 C6 -30.9(5) . . . . ?
O1 S1 C35 C34 -145.9(4) . . . . ?
O1 S1 C35 C36 34.5(5) . . . . ?
O2 S1 O1 Mg1 179.9(4) . . . . ?
O2 S1 C1 C2 22.1(5) . . . . ?
O2 S1 C1 C6 -157.8(4) . . . . ?
O2 S1 C35 C34 -18.6(5) . . . . ?
O2 S1 C35 C36 161.7(4) . . . . ?
O4 S2 C5 C4 -148.7(4) . . . . ?
O4 S2 C5 C6 29.3(5) . . . . ?
O4 S2 C11 C12 141.3(4) . . . . ?
O4 S2 C11 C16 -40.3(5) . . . . ?
O5 S2 O4 Mg2 -177.5(4) . . . . ?
O5 S2 C5 C4 -22.0(4) . . . . ?
O5 S2 C5 C6 156.0(4) . . . . ?
O5 S2 C11 C12 14.7(5) . . . . ?
O5 S2 C11 C16 -167.0(4) . . . . ?
O7 S3 C15 C14 -141.2(4) . . . . ?
O7 S3 C15 C16 42.9(5) . . . . ?
O7 S3 C21 C22 150.2(4) . . . . ?
O7 S3 C21 C26 -26.1(5) . . . . ?
O8 S3 O7 Mg3 179.3(4) . . . . ?
O8 S3 C15 C14 -15.3(5) . . . . ?
O8 S3 C15 C16 168.8(4) . . . . ?
O8 S3 C21 C22 23.7(4) . . . . ?
O8 S3 C21 C26 -152.5(4) . . . . ?
O10 S4 C25 C24 -151.9(4) . . . . ?
O10 S4 C25 C26 28.2(5) . . . . ?
O10 S4 C27 C32 146.7(4) . . . . ?
O10 S4 C27 C36 -36.5(5) . . . . ?
O11 S4 O10 Mg4 -178.8(4) . . . . ?
O11 S4 C25 C24 -24.3(4) . . . . ?
O11 S4 C25 C26 155.7(4) . . . . ?
O11 S4 C27 C32 19.7(5) . . . . ?
O11 S4 C27 C36 -163.5(4) . . . . ?
O14 C41 C44 C43 -85.1(9) . . . . ?
O14 C41 C44 C45 97.0(8) . . . . ?
O15 C41 C44 C43 93.5(8) . . . . ?
O15 C41 C44 C45 -84.4(9) . . . . ?
O18 C73 C76 C75 73.1(9) . . . . ?
O18 C73 C76 C77 -114.5(7) . . . . ?
O19 C73 C76 C75 -105.2(7) . . . . ?
O19 C73 C76 C77 67.2(9) . . . . ?
N1 C48 C49 C50 175.7(8) . . . . ?
N1 C48 C53 C42 -0.3(6) . . . . ?
N1 C48 C53 C52 -176.5(6) . . . . ?
N2 C80 C81 C82 -172.2(7) . . . . ?
N2 C80 C85 C74 -3.4(5) . . . . ?
N2 C80 C85 C84 173.7(6) . . . . ?
C1 S1 O1 Mg1 58.3(5) . . . . ?
C1 S1 C35 C34 96.6(4) . . . . ?
C1 S1 C35 C36 -83.1(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 -179.4(7) . . . . ?
C2 C1 C6 O3 -179.7(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C7 C8 -0.5(12) . . . . ?
C2 C3 C7 C9 124.6(8) . . . . ?
C2 C3 C7 C10 -127.1(8) . . . . ?
C3 C4 C5 S2 178.2(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C7 C8 -179.9(8) . . . . ?
C4 C3 C7 C9 -54.8(9) . . . . ?
C4 C3 C7 C10 53.4(10) . . . . ?
C4 C5 C6 O3 179.7(6) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 S2 O4 Mg2 -56.1(5) . . . . ?
C5 S2 C11 C12 -100.9(4) . . . . ?
C5 S2 C11 C16 77.4(4) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 C3 C4 C5 179.5(7) . . . . ?
C11 S2 O4 Mg2 61.4(5) . . . . ?
C11 S2 C5 C4 93.4(4) . . . . ?
C11 S2 C5 C6 -88.6(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C17 175.5(7) . . . . ?
C12 C11 C16 O6 -176.3(6) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C17 C18 60.0(9) . . . . ?
C12 C13 C17 C19 -56.9(10) . . . . ?
C12 C13 C17 C20 179.6(7) . . . . ?
C13 C14 C15 S3 -176.1(5) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C17 C18 -124.5(8) . . . . ?
C14 C13 C17 C19 118.6(8) . . . . ?
C14 C13 C17 C20 -4.9(10) . . . . ?
C14 C15 C16 O6 176.3(6) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 S3 O7 Mg3 -60.0(5) . . . . ?
C15 S3 C21 C22 -91.9(4) . . . . ?
C15 S3 C21 C26 91.8(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C13 C14 C15 -175.4(7) . . . . ?
C21 S3 O7 Mg3 57.8(5) . . . . ?
C21 S3 C15 C14 100.5(4) . . . . ?
C21 S3 C15 C16 -75.5(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C28 175.9(6) . . . . ?
C22 C21 C26 O9 179.9(6) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C28 C29 -70.4(8) . . . . ?
C22 C23 C28 C30 45.6(10) . . . . ?
C22 C23 C28 C31 170.9(7) . . . . ?
C23 C24 C25 S4 -179.9(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C29 105.5(8) . . . . ?
C24 C23 C28 C30 -138.5(7) . . . . ?
C24 C23 C28 C31 -13.3(10) . . . . ?
C24 C25 C26 O9 -179.9(6) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C25 S4 O10 Mg4 -55.7(5) . . . . ?
C25 S4 C27 C32 -96.0(4) . . . . ?
C25 S4 C27 C36 80.8(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 S4 O10 Mg4 59.1(5) . . . . ?
C27 S4 C25 C24 91.0(4) . . . . ?
C27 S4 C25 C26 -88.9(4) . . . . ?
C27 C32 C33 C34 0.0 . . . . ?
C27 C32 C33 C37 178.2(7) . . . . ?
C32 C27 C36 O12 180.0(6) . . . . ?
C32 C27 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C37 C38 1.6(10) . . . . ?
C32 C33 C37 C39 123.0(7) . . . . ?
C32 C33 C37 C40 -117.6(7) . . . . ?
C33 C34 C35 S1 -179.7(5) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C37 C38 179.9(7) . . . . ?
C34 C33 C37 C39 -58.7(9) . . . . ?
C34 C33 C37 C40 60.7(9) . . . . ?
C34 C35 C36 O12 -180.0(6) . . . . ?
C34 C35 C36 C27 0.0 . . . . ?
C35 S1 O1 Mg1 -57.7(5) . . . . ?
C35 S1 C1 C2 -93.6(4) . . . . ?
C35 S1 C1 C6 86.6(4) . . . . ?
C36 C27 C32 C33 0.0 . . . . ?
C28 C23 C24 C25 -175.8(7) . . . . ?
C37 C33 C34 C35 -178.2(7) . . . . ?
C41 C44 C45 C46 177.9(7) . . . . ?
C41 C44 C45 C60 -2.0(7) . . . . ?
C42 C43 C44 C41 -178.0(7) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C47 N1 -178.7(6) . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C42 C53 C48 178.9(5) . . . . ?
C43 C42 C53 C52 -5.7(10) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C60 -179.9(6) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C60 C55 -62.1(6) . . . . ?
C44 C45 C60 C59 119.7(5) . . . . ?
C45 C46 C47 N1 178.5(8) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C46 C45 C60 C55 118.1(5) . . . . ?
C46 C45 C60 C59 -60.2(6) . . . . ?
C47 N1 C48 C49 -175.5(5) . . . . ?
C47 N1 C48 C53 0.6(7) . . . . ?
C47 N1 C66 C61 45.1(10) . . . . ?
C47 N1 C66 C65 -136.6(7) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C42 C53 C48 0.0(5) . . . . ?
C47 C42 C53 C52 175.4(5) . . . . ?
C48 N1 C47 C42 -0.6(7) . . . . ?
C48 N1 C47 C46 -179.2(5) . . . . ?
C48 N1 C66 C61 -125.4(7) . . . . ?
C48 N1 C66 C65 52.9(9) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C48 C49 C50 C72 -178.9(6) . . . . ?
C49 C48 C53 C42 176.2(6) . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C54 -176.5(7) . . . . ?
C49 C50 C72 C67 31.7(7) . . . . ?
C49 C50 C72 C71 -146.1(4) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C51 C54 O16 -103.5(8) . . . . ?
C50 C51 C54 O17 80.2(9) . . . . ?
C51 C50 C72 C67 -147.2(4) . . . . ?
C51 C50 C72 C71 35.0(7) . . . . ?
C51 C52 C53 C42 -174.9(8) . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C52 C51 C54 O16 79.8(9) . . . . ?
C52 C51 C54 O17 -96.4(8) . . . . ?
C53 C42 C43 C44 -178.8(7) . . . . ?
C53 C42 C47 N1 0.4(6) . . . . ?
C53 C42 C47 C46 179.1(6) . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C54 C51 C52 C53 176.8(7) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C45 -178.2(6) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C45 178.2(6) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C45 C46 C47 179.9(6) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 N1 178.3(7) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N1 -178.3(7) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 N1 C47 C42 -172.4(7) . . . . ?
C66 N1 C47 C46 9.0(12) . . . . ?
C66 N1 C48 C49 -3.5(11) . . . . ?
C66 N1 C48 C53 172.5(6) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C50 -177.8(6) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C50 177.8(7) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C50 C51 C52 178.9(7) . . . . ?
C72 C50 C51 C54 2.4(8) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C76 C77 C78 -172.2(7) . . . . ?
C73 C76 C77 C92 7.4(7) . . . . ?
C74 C75 C76 C73 172.5(6) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C74 C79 N2 -179.0(6) . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C74 C85 C80 178.4(4) . . . . ?
C75 C74 C85 C84 2.0(9) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C92 179.6(6) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C92 C87 54.9(6) . . . . ?
C76 C77 C92 C91 -129.7(4) . . . . ?
C77 C78 C79 N2 178.7(7) . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C78 C77 C92 C87 -125.5(4) . . . . ?
C78 C77 C92 C91 49.9(6) . . . . ?
C79 N2 C80 C81 173.8(5) . . . . ?
C79 N2 C80 C85 0.9(7) . . . . ?
C79 N2 C98 C93 -44.0(10) . . . . ?
C79 N2 C98 C97 137.5(7) . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
C79 C74 C85 C80 4.5(4) . . . . ?
C79 C74 C85 C84 -172.0(4) . . . . ?
C80 N2 C79 C74 2.0(7) . . . . ?
C80 N2 C79 C78 -176.8(5) . . . . ?
C80 N2 C98 C93 123.2(7) . . . . ?
C80 N2 C98 C97 -55.3(9) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C82 C104 -177.5(6) . . . . ?
C81 C80 C85 C74 -177.1(5) . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C86 168.4(7) . . . . ?
C81 C82 C104 C99 -54.1(6) . . . . ?
C81 C82 C104 C103 125.2(4) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C83 C86 O20 -70.3(9) . . . . ?
C82 C83 C86 O21 110.9(8) . . . . ?
C83 C82 C104 C99 128.3(4) . . . . ?
C83 C82 C104 C103 -52.3(6) . . . . ?
C83 C84 C85 C74 176.1(7) . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C84 C83 C86 O20 98.3(8) . . . . ?
C84 C83 C86 O21 -80.6(9) . . . . ?
C85 C74 C75 C76 -173.3(7) . . . . ?
C85 C74 C79 N2 -4.1(5) . . . . ?
C85 C74 C79 C78 174.9(5) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C86 C83 C84 C85 -168.7(6) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C87 C92 C77 175.4(6) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C77 -175.4(6) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C92 C77 C78 C79 -179.6(6) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 N2 -178.5(6) . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 N2 178.6(6) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 N2 C79 C74 170.8(6) . . . . ?
C98 N2 C79 C78 -8.0(11) . . . . ?
C98 N2 C80 C81 4.3(10) . . . . ?
C98 N2 C80 C85 -168.5(6) . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C99 C104 C82 179.4(6) . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C82 -179.4(6) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C104 C82 C83 C84 177.5(6) . . . . ?
C104 C82 C83 C86 -14.1(7) . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C2_2 N1_2 C1_2 O1_2 -2.0(17) . . . . ?
C3_2 N1_2 C1_2 O1_2 -177.3(10) . . . . ?
C2_4 N1_4 C1_4 O1_4 0.0 . . . . ?
C3_4 N1_4 C1_4 O1_4 -180.0 . . . . ?
C2_5 N1_5 C1_5 O1_5 0.0 . . . . ?
C3_5 N1_5 C1_5 O1_5 -180.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 165 electrons were 
found in a volume of 779Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[C3H7NO], 2[C3H7NO] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.017 0.038 0.135 7.3 0.6 ?
2 0.000 0.000 0.500 342.9 85.5 '2 C3H7NO'
3 -0.017 -0.038 0.865 7.3 0.6 ?
4 0.500 0.000 0.000 404.1 78.5 '2 C3H7NO'
5 0.208 0.830 0.788 16.2 0.0 ?
6 0.792 0.170 0.212 16.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
