# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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. 
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data_cmw-03-052
_database_code_depnum_ccdc_archive 'CCDC 1434432'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_cmw-03-052          
;
PROBLEM: Check Calcd Residual Density 0.95A From Ba1 2.82 eA-3
RESPONSE: This structure is disordered and it is possible that there are
small displacements (~1A) about the mean position of this Ba atom. 
;
# end Validation Reply Form
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H132 Ba2 Co4 N16 O24 S12, 2(C2 H3 N)'
_chemical_formula_sum            'C112 H138 Ba2 Co4 N18 O24 S12'
_chemical_formula_weight         3015.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.199(3)
_cell_length_b                   15.322(3)
_cell_length_c                   16.472(4)
_cell_angle_alpha                116.330(3)
_cell_angle_beta                 93.430(3)
_cell_angle_gamma                102.116(3)
_cell_volume                     3309.8(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.625
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.8376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60531
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.783
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16303
_reflns_number_total             20361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         2.478
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         20361
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+6.3182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S5-C39B \\sim S5-C39A
 with sigma of 0.002
3. Restrained planarity
 C39A, C40A, C41A, C42A, C43A, C44A, C45A
 with sigma of 0.002
 C39B, C40B, C41B, C42B, C43B, C44B
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
C39A \\sim C39B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C40A \\sim C40B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C41A \\sim C41B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C42A \\sim C42B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C45A \\sim C45B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C43A \\sim C43B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C44A \\sim C44B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
5. Rigid body (RIGU) restrains
 N9, C55, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C39A, C40A, C41A, C42A, C43A, C44A, C45A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{C39B, C40B, C41B, C42B, C43B, C44B, C45B} sigma for 1-2: 0.002, 1-3: 0.002
as
{C39A, C40A, C41A, C42A, C43A, C44A, C45A}
7. Others
 Sof(C39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(C43B)=
 Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(C43A)=
 Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C12(H12A,H12B), C13(H13A,
 H13B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C46(H46A,H46B), C47(H47A,H47B)
8.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C49(H49), C50(H50), C52(H52), C53(H53), C40A(H40A), C41A(H41A), C43A(H43A),
 C44A(H44A), C40B(H40B), C41B(H41B), C43B(H43B), C44B(H44B)
8.c Idealised Me refined with riding coordinates:
 C45A(H45A,H45B,H45C)
8.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C54(H54A,H54B,H54C), C45B(H45D,H45E,H45F), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba -0.05623(2) 0.11781(2) 0.63834(2) 0.01706(5) Uani 1 1 d . . . . .
Co1 Co 0.26314(3) 0.21754(3) 0.63888(3) 0.01794(9) Uani 1 1 d . . . . .
Co2 Co -0.15687(3) 0.29528(3) 0.84381(3) 0.01782(9) Uani 1 1 d . . . . .
S1 S 0.12122(5) 0.18291(6) 0.49312(6) 0.02228(16) Uani 1 1 d . . . . .
S2 S 0.32795(6) 0.36216(7) 0.84981(6) 0.02498(17) Uani 1 1 d . . . . .
S3 S 0.16359(5) -0.00227(7) 0.61016(6) 0.02387(17) Uani 1 1 d . . . . .
S4 S -0.31682(5) 0.12944(6) 0.69115(6) 0.02277(16) Uani 1 1 d . . . . .
S5 S -0.06318(6) 0.41390(6) 0.74842(6) 0.02302(16) Uani 1 1 d D . . . .
S6 S -0.06776(6) 0.16744(7) 0.90190(6) 0.02428(16) Uani 1 1 d . . . . .
O1 O 0.10859(19) 0.0817(2) 0.4211(2) 0.0375(7) Uani 1 1 d . . . . .
O2 O 0.08164(19) 0.1957(2) 0.5753(2) 0.0359(6) Uani 1 1 d . . . . .
O3 O 0.3685(2) 0.4685(2) 0.90905(19) 0.0365(6) Uani 1 1 d . . . . .
O4 O 0.23028(18) 0.3246(2) 0.84199(19) 0.0336(6) Uani 1 1 d . . . . .
O5 O 0.09121(18) 0.0471(3) 0.6323(3) 0.0471(9) Uani 1 1 d . . . . .
O6 O 0.1427(2) -0.0960(2) 0.52396(19) 0.0403(7) Uani 1 1 d . . . . .
O7 O -0.23395(16) 0.10268(19) 0.65819(17) 0.0266(5) Uani 1 1 d . . . . .
O8 O -0.37920(18) 0.1393(2) 0.62836(18) 0.0310(6) Uani 1 1 d . . . . .
O9 O 0.01659(19) 0.4962(2) 0.7717(2) 0.0320(6) Uani 1 1 d . . . . .
O10 O -0.05241(19) 0.31237(19) 0.69644(18) 0.0288(5) Uani 1 1 d . . . . .
O11 O -0.04515(19) 0.1429(2) 0.81073(17) 0.0292(5) Uani 1 1 d . . . . .
O12 O -0.1332(2) 0.0884(2) 0.9086(2) 0.0359(6) Uani 1 1 d . . . . .
N1 N 0.22414(18) 0.2408(2) 0.53263(19) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.38475(18) 0.2056(2) 0.58299(19) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.34585(18) 0.3265(2) 0.74793(19) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.25028(18) 0.0772(2) 0.6136(2) 0.0202(5) Uani 1 1 d . . . . .
N5 N -0.28353(19) 0.2249(2) 0.7879(2) 0.0240(6) Uani 1 1 d . . . . .
N6 N -0.21122(19) 0.3903(2) 0.95070(19) 0.0228(5) Uani 1 1 d . . . . .
N7 N -0.1046(2) 0.4153(2) 0.8335(2) 0.0263(6) Uani 1 1 d . . . . .
N8 N -0.0953(2) 0.2702(2) 0.9354(2) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.2891(2) 0.2224(3) 0.4667(3) 0.0308(8) Uani 1 1 d . . . . .
H1A H 0.2881 0.2637 0.4361 0.037 Uiso 1 1 calc R . . . .
H1B H 0.2717 0.1521 0.4203 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3847(3) 0.2490(3) 0.5196(3) 0.0320(8) Uani 1 1 d . . . . .
H2A H 0.4252 0.2240 0.4764 0.038 Uiso 1 1 calc R . . . .
H2B H 0.4078 0.3219 0.5541 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4620(2) 0.2636(3) 0.6624(3) 0.0319(8) Uani 1 1 d . . . . .
H3A H 0.5167 0.2847 0.6411 0.038 Uiso 1 1 calc R . . . .
H3B H 0.4739 0.2204 0.6882 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4409(2) 0.3552(3) 0.7359(2) 0.0272(7) Uani 1 1 d . . . . .
H4A H 0.4821 0.3801 0.7933 0.033 Uiso 1 1 calc R . . . .
H4B H 0.4488 0.4084 0.7180 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3844(2) 0.2976(3) 0.8947(2) 0.0242(6) Uani 1 1 d . . . . .
C6 C 0.3676(2) 0.1933(3) 0.8435(2) 0.0274(7) Uani 1 1 d . . . . .
H6 H 0.3270 0.1589 0.7879 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4109(3) 0.1408(3) 0.8750(3) 0.0309(8) Uani 1 1 d . . . . .
H7 H 0.3995 0.0711 0.8403 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4719(3) 0.1916(3) 0.9589(3) 0.0336(8) Uani 1 1 d . . . . .
C9 C 0.4879(3) 0.2960(3) 1.0093(3) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.5281 0.3306 1.0652 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4448(3) 0.3493(3) 0.9777(3) 0.0307(8) Uani 1 1 d . . . . .
H10 H 0.4564 0.4190 1.0118 0.037 Uiso 1 1 calc R . . . .
C11 C 0.5213(4) 0.1330(4) 0.9907(4) 0.0504(12) Uani 1 1 d . . . . .
H11A H 0.4793 0.0941 1.0113 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.5705 0.1792 1.0404 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.5453 0.0885 0.9406 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.3809(3) 0.0964(3) 0.5362(3) 0.0293(7) Uani 1 1 d . . . . .
H12A H 0.4426 0.0886 0.5346 0.035 Uiso 1 1 calc R . . . .
H12B H 0.3495 0.0661 0.4732 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3321(2) 0.0418(3) 0.5844(3) 0.0262(7) Uani 1 1 d . . . . .
H13A H 0.3139 -0.0303 0.5432 0.031 Uiso 1 1 calc R . . . .
H13B H 0.3732 0.0538 0.6379 0.031 Uiso 1 1 calc R . . . .
C14 C 0.1854(2) -0.0357(2) 0.6975(2) 0.0207(6) Uani 1 1 d . . . . .
C15 C 0.2307(2) -0.1094(3) 0.6832(3) 0.0268(7) Uani 1 1 d . . . . .
H15 H 0.2457 -0.1458 0.6260 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2535(3) -0.1281(3) 0.7567(3) 0.0334(8) Uani 1 1 d . . . . .
H16 H 0.2848 -0.1767 0.7482 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2301(3) -0.0752(4) 0.8420(3) 0.0375(9) Uani 1 1 d . . . . .
C18 C 0.1825(3) -0.0036(3) 0.8530(3) 0.0364(9) Uani 1 1 d . . . . .
H18 H 0.1650 0.0311 0.9093 0.044 Uiso 1 1 calc R . . . .
C19 C 0.1608(3) 0.0169(3) 0.7823(3) 0.0297(7) Uani 1 1 d . . . . .
H19 H 0.1298 0.0658 0.7912 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2589(4) -0.0921(5) 0.9219(4) 0.0602(16) Uani 1 1 d . . . . .
H20A H 0.2723 -0.1565 0.8992 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.2103 -0.0908 0.9567 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.3124 -0.0398 0.9606 0.090 Uiso 1 1 calc GR . . . .
C21 C 0.0635(2) 0.2411(3) 0.4437(2) 0.0214(6) Uani 1 1 d . . . . .
C22 C 0.0278(3) 0.3185(3) 0.5019(3) 0.0278(7) Uani 1 1 d . . . . .
H22 H 0.0392 0.3422 0.5652 0.033 Uiso 1 1 calc R . . . .
C23 C -0.0249(3) 0.3596(3) 0.4647(3) 0.0314(8) Uani 1 1 d . . . . .
H23 H -0.0489 0.4111 0.5034 0.038 Uiso 1 1 calc R . . . .
C24 C -0.0427(2) 0.3252(3) 0.3698(3) 0.0314(8) Uani 1 1 d . . . . .
C25 C -0.0054(3) 0.2486(3) 0.3134(3) 0.0323(8) Uani 1 1 d . . . . .
H25 H -0.0159 0.2256 0.2501 0.039 Uiso 1 1 calc R . . . .
C26 C 0.0471(3) 0.2058(3) 0.3494(3) 0.0288(7) Uani 1 1 d . . . . .
H26 H 0.0710 0.1542 0.3108 0.035 Uiso 1 1 calc R . . . .
C27 C -0.1027(3) 0.3687(4) 0.3306(4) 0.0439(11) Uani 1 1 d . . . . .
H27A H -0.1573 0.3703 0.3570 0.066 Uiso 1 1 calc GR . . . .
H27B H -0.1186 0.3276 0.2651 0.066 Uiso 1 1 calc GR . . . .
H27C H -0.0705 0.4361 0.3446 0.066 Uiso 1 1 calc GR . . . .
C28 C -0.3768(2) 0.0291(3) 0.7093(3) 0.0284(7) Uani 1 1 d . U . . .
C29 C -0.4663(2) -0.0213(3) 0.6670(3) 0.0349(9) Uani 1 1 d . U . . .
H29 H -0.4970 -0.0019 0.6299 0.042 Uiso 1 1 calc R . . . .
C30 C -0.5106(3) -0.1027(4) 0.6812(4) 0.0477(11) Uani 1 1 d . U . . .
H30 H -0.5707 -0.1378 0.6523 0.057 Uiso 1 1 calc R . . . .
C31 C -0.4661(4) -0.1310(4) 0.7375(4) 0.0509(12) Uani 1 1 d . U . . .
C32 C -0.3773(4) -0.0783(4) 0.7799(4) 0.0537(12) Uani 1 1 d . U . . .
H32 H -0.3470 -0.0968 0.8180 0.064 Uiso 1 1 calc R . . . .
C33 C -0.3320(3) 0.0023(3) 0.7669(3) 0.0406(9) Uani 1 1 d . U . . .
H33 H -0.2722 0.0377 0.7967 0.049 Uiso 1 1 calc R . . . .
C34 C -0.5129(5) -0.2208(5) 0.7498(6) 0.077(2) Uani 1 1 d . U . . .
H34A H -0.5775 -0.2274 0.7446 0.115 Uiso 1 1 calc GR . . . .
H34B H -0.4891 -0.2110 0.8094 0.115 Uiso 1 1 calc GR . . . .
H34C H -0.5018 -0.2811 0.7032 0.115 Uiso 1 1 calc GR . . . .
C35 C -0.3502(2) 0.2756(3) 0.8370(3) 0.0301(8) Uani 1 1 d . . . . .
H35A H -0.4065 0.2263 0.8281 0.036 Uiso 1 1 calc R . . . .
H35B H -0.3639 0.3205 0.8140 0.036 Uiso 1 1 calc R . . . .
C36 C -0.3078(2) 0.3357(3) 0.9388(3) 0.0291(7) Uani 1 1 d . . . . .
H36A H -0.3421 0.3836 0.9708 0.035 Uiso 1 1 calc R . . . .
H36B H -0.3107 0.2901 0.9654 0.035 Uiso 1 1 calc R . . . .
C37 C -0.2037(3) 0.4842(3) 0.9420(3) 0.0279(7) Uani 1 1 d . . . . .
H37A H -0.2032 0.5397 1.0015 0.034 Uiso 1 1 calc R . . . .
H37B H -0.2564 0.4750 0.8999 0.034 Uiso 1 1 calc R . . . .
C38 C -0.1161(3) 0.5099(3) 0.9062(3) 0.0280(7) Uani 1 1 d . . . . .
H38A H -0.1209 0.5562 0.8818 0.034 Uiso 1 1 calc R . . . .
H38B H -0.0639 0.5417 0.9558 0.034 Uiso 1 1 calc R . . . .
C46 C -0.1545(3) 0.4084(3) 1.0358(2) 0.0292(7) Uani 1 1 d . . . . .
H46A H -0.1878 0.4307 1.0865 0.035 Uiso 1 1 calc R . . . .
H46B H -0.0990 0.4614 1.0507 0.035 Uiso 1 1 calc R . . . .
C47 C -0.1296(3) 0.3112(3) 1.0233(2) 0.0289(7) Uani 1 1 d . . . . .
H47A H -0.0829 0.3263 1.0739 0.035 Uiso 1 1 calc R . . . .
H47B H -0.1829 0.2626 1.0218 0.035 Uiso 1 1 calc R . . . .
C48 C 0.0346(3) 0.1905(3) 0.9741(2) 0.0267(7) Uani 1 1 d . . . . .
C49 C 0.1167(3) 0.2421(3) 0.9646(3) 0.0274(7) Uani 1 1 d . . . . .
H49 H 0.1179 0.2621 0.9188 0.033 Uiso 1 1 calc R . . . .
C50 C 0.1970(3) 0.2641(4) 1.0229(3) 0.0390(9) Uani 1 1 d . . . . .
H50 H 0.2519 0.2980 1.0156 0.047 Uiso 1 1 calc R . . . .
C51 C 0.1956(3) 0.2358(5) 1.0918(4) 0.0563(14) Uani 1 1 d . . . . .
C52 C 0.1141(4) 0.1820(6) 1.0997(4) 0.070(2) Uani 1 1 d . . . . .
H52 H 0.1135 0.1614 1.1450 0.085 Uiso 1 1 calc R . . . .
C53 C 0.0323(3) 0.1578(5) 1.0405(4) 0.0517(13) Uani 1 1 d . . . . .
H53 H -0.0220 0.1209 1.0457 0.062 Uiso 1 1 calc R . . . .
C54 C 0.2844(4) 0.2650(8) 1.1573(6) 0.096(3) Uani 1 1 d . . . . .
H54A H 0.3301 0.2401 1.1224 0.144 Uiso 1 1 calc GR . . . .
H54B H 0.2740 0.2361 1.1981 0.144 Uiso 1 1 calc GR . . . .
H54C H 0.3050 0.3372 1.1924 0.144 Uiso 1 1 calc GR . . . .
C39A C -0.1523(6) 0.4263(8) 0.6832(6) 0.0233(14) Uani 0.383(16) 1 d D U P A 1
C40A C -0.2277(6) 0.3465(7) 0.6274(5) 0.0352(16) Uani 0.383(16) 1 d D U P A 1
H40A H -0.2346 0.2832 0.6243 0.042 Uiso 0.383(16) 1 calc R . P A 1
C41A C -0.2926(6) 0.3630(9) 0.5765(5) 0.049(2) Uani 0.383(16) 1 d D U P A 1
H41A H -0.3430 0.3099 0.5391 0.058 Uiso 0.383(16) 1 calc R . P A 1
C42A C -0.2839(7) 0.4568(10) 0.5800(7) 0.054(3) Uani 0.383(16) 1 d D U P A 1
C43A C -0.2080(9) 0.5349(9) 0.6361(9) 0.046(2) Uani 0.383(16) 1 d D U P A 1
H43A H -0.2013 0.5981 0.6391 0.056 Uiso 0.383(16) 1 calc R . P A 1
C44A C -0.1428(7) 0.5211(8) 0.6873(9) 0.0308(18) Uani 0.383(16) 1 d D U P A 1
H44A H -0.0925 0.5744 0.7245 0.037 Uiso 0.383(16) 1 calc R . P A 1
C45A C -0.3557(11) 0.4742(15) 0.5235(11) 0.085(5) Uani 0.383(16) 1 d D U P A 1
H45A H -0.3951 0.4103 0.4788 0.128 Uiso 0.383(16) 1 calc R . P A 1
H45B H -0.3257 0.5093 0.4928 0.128 Uiso 0.383(16) 1 calc R . P A 1
H45C H -0.3912 0.5138 0.5637 0.128 Uiso 0.383(16) 1 calc R . P A 1
C39B C -0.1414(4) 0.4269(5) 0.6729(5) 0.0231(12) Uani 0.617(16) 1 d D U P A 2
C40B C -0.2132(5) 0.3431(5) 0.6160(5) 0.0344(14) Uani 0.617(16) 1 d D U P A 2
H40B H -0.2187 0.2819 0.6169 0.041 Uiso 0.617(16) 1 calc R . P A 2
C41B C -0.2764(5) 0.3524(7) 0.5578(5) 0.049(2) Uani 0.617(16) 1 d D U P A 2
H41B H -0.3245 0.2967 0.5196 0.059 Uiso 0.617(16) 1 calc R . P A 2
C42B C -0.2696(6) 0.4430(7) 0.5552(6) 0.053(2) Uani 0.617(16) 1 d D U P A 2
C43B C -0.1973(6) 0.5253(6) 0.6127(6) 0.045(2) Uani 0.617(16) 1 d D U P A 2
H43B H -0.1919 0.5865 0.6118 0.054 Uiso 0.617(16) 1 calc R . P A 2
C44B C -0.1337(5) 0.5186(5) 0.6710(6) 0.0297(15) Uani 0.617(16) 1 d D U P A 2
H44B H -0.0859 0.5746 0.7090 0.036 Uiso 0.617(16) 1 calc R . P A 2
C45B C -0.3366(9) 0.4510(11) 0.4871(10) 0.084(5) Uani 0.617(16) 1 d D U P A 2
H45D H -0.3322 0.4057 0.4253 0.126 Uiso 0.617(16) 1 calc GR . P A 2
H45E H -0.3218 0.5189 0.4957 0.126 Uiso 0.617(16) 1 calc GR . P A 2
H45F H -0.3978 0.4333 0.4975 0.126 Uiso 0.617(16) 1 calc GR . P A 2
N9 N 0.3155(4) 0.6612(4) 0.8121(4) 0.0725(15) Uani 1 1 d . U . . .
C55 C 0.2742(3) 0.5777(4) 0.7677(3) 0.0456(10) Uani 1 1 d . U . . .
C57 C 0.2197(4) 0.4746(4) 0.7159(3) 0.0461(11) Uani 1 1 d . U . . .
H57A H 0.2197 0.4522 0.6515 0.069 Uiso 1 1 calc GR . . . .
H57B H 0.1581 0.4706 0.7273 0.069 Uiso 1 1 calc GR . . . .
H57C H 0.2449 0.4325 0.7344 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.677(3) 2_556 ?
Ba1 O2 2.684(3) . ?
Ba1 O5 2.675(3) . ?
Ba1 O6 2.755(3) 2_556 ?
Ba1 O7 2.714(2) . ?
Ba1 O10 2.683(3) . ?
Ba1 O11 2.681(3) . ?
Co1 N1 2.015(3) . ?
Co1 N2 2.120(3) . ?
Co1 N3 1.945(3) . ?
Co1 N4 1.963(3) . ?
Co2 N5 1.937(3) . ?
Co2 N6 2.075(3) . ?
Co2 N7 1.929(3) . ?
Co2 N8 1.948(3) . ?
S1 O1 1.437(3) . ?
S1 O2 1.465(3) . ?
S1 N1 1.562(3) . ?
S1 C21 1.764(3) . ?
S2 O3 1.443(3) . ?
S2 O4 1.451(3) . ?
S2 N3 1.579(3) . ?
S2 C5 1.786(4) . ?
S3 O5 1.438(3) . ?
S3 O6 1.458(3) . ?
S3 N4 1.575(3) . ?
S3 C14 1.764(3) . ?
S4 O7 1.466(2) . ?
S4 O8 1.440(3) . ?
S4 N5 1.568(3) . ?
S4 C28 1.772(4) . ?
S5 O9 1.443(3) . ?
S5 O10 1.457(3) . ?
S5 N7 1.564(3) . ?
S5 C39A 1.772(4) . ?
S5 C39B 1.772(4) . ?
S6 O11 1.459(3) . ?
S6 O12 1.447(3) . ?
S6 N8 1.579(3) . ?
S6 C48 1.770(4) . ?
O1 Ba1 2.677(3) 2_556 ?
O6 Ba1 2.755(3) 2_556 ?
N1 C1 1.486(5) . ?
N2 C2 1.467(5) . ?
N2 C3 1.493(5) . ?
N2 C12 1.485(5) . ?
N3 C4 1.471(4) . ?
N4 C13 1.482(4) . ?
N5 C35 1.468(4) . ?
N6 C36 1.482(4) . ?
N6 C37 1.490(5) . ?
N6 C46 1.482(5) . ?
N7 C38 1.468(4) . ?
N8 C47 1.479(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.524(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.393(5) . ?
C5 C10 1.386(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(5) . ?
C8 C9 1.393(6) . ?
C8 C11 1.516(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.510(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.383(5) . ?
C14 C19 1.390(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(6) . ?
C17 C18 1.389(7) . ?
C17 C20 1.507(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.394(5) . ?
C21 C26 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(6) . ?
C24 C25 1.392(6) . ?
C24 C27 1.505(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.378(5) . ?
C28 C33 1.386(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.410(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(8) . ?
C31 C32 1.375(8) . ?
C31 C34 1.515(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(7) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.525(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.534(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.542(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.388(5) . ?
C48 C53 1.391(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(7) . ?
C51 C52 1.384(8) . ?
C51 C54 1.527(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.405(7) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C39A C40A 1.393(6) . ?
C39A C44A 1.400(6) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.391(7) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.390(9) . ?
C42A C43A 1.388(8) . ?
C42A C45A 1.532(9) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.373(7) . ?
C44A H44A 0.9300 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C39B C40B 1.393(5) . ?
C39B C44B 1.400(6) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.390(7) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.390(9) . ?
C42B C43B 1.389(8) . ?
C42B C45B 1.532(9) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.373(7) . ?
C44B H44B 0.9300 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
N9 C55 1.159(7) . ?
C55 C57 1.442(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O2 119.79(10) 2_556 . ?
O1 Ba1 O6 91.45(9) 2_556 2_556 ?
O1 Ba1 O7 82.36(9) 2_556 . ?
O1 Ba1 O10 164.48(9) 2_556 . ?
O1 Ba1 O11 88.07(9) 2_556 . ?
O2 Ba1 O6 77.40(9) . 2_556 ?
O2 Ba1 O7 145.27(8) . . ?
O5 Ba1 O1 70.39(9) . 2_556 ?
O5 Ba1 O2 64.18(9) . . ?
O5 Ba1 O6 117.55(11) . 2_556 ?
O5 Ba1 O7 149.45(8) . . ?
O5 Ba1 O10 125.05(9) . . ?
O5 Ba1 O11 85.71(10) . . ?
O7 Ba1 O6 75.53(9) . 2_556 ?
O10 Ba1 O2 72.96(9) . . ?
O10 Ba1 O6 82.56(9) . 2_556 ?
O10 Ba1 O7 82.28(8) . . ?
O11 Ba1 O2 123.96(9) . . ?
O11 Ba1 O6 155.04(10) . 2_556 ?
O11 Ba1 O7 79.69(8) . . ?
O11 Ba1 O10 91.38(8) . . ?
N1 Co1 N2 83.91(11) . . ?
N3 Co1 N1 120.23(12) . . ?
N3 Co1 N2 83.56(11) . . ?
N3 Co1 N4 119.42(12) . . ?
N4 Co1 N1 117.25(12) . . ?
N4 Co1 N2 84.93(11) . . ?
N5 Co2 N6 84.37(11) . . ?
N5 Co2 N8 120.72(14) . . ?
N7 Co2 N5 117.77(14) . . ?
N7 Co2 N6 84.55(12) . . ?
N7 Co2 N8 119.28(14) . . ?
N8 Co2 N6 86.13(12) . . ?
O1 S1 O2 117.56(19) . . ?
O1 S1 N1 112.79(16) . . ?
O1 S1 C21 105.16(17) . . ?
O2 S1 N1 103.41(16) . . ?
O2 S1 C21 105.11(16) . . ?
N1 S1 C21 112.79(15) . . ?
O3 S2 O4 117.41(18) . . ?
O3 S2 N3 112.90(17) . . ?
O3 S2 C5 105.97(17) . . ?
O4 S2 N3 105.63(16) . . ?
O4 S2 C5 108.00(17) . . ?
N3 S2 C5 106.36(16) . . ?
O5 S3 O6 115.9(2) . . ?
O5 S3 N4 107.39(16) . . ?
O5 S3 C14 106.31(18) . . ?
O6 S3 N4 111.80(17) . . ?
O6 S3 C14 105.71(17) . . ?
N4 S3 C14 109.52(15) . . ?
O7 S4 N5 105.95(15) . . ?
O7 S4 C28 106.12(17) . . ?
O8 S4 O7 115.85(16) . . ?
O8 S4 N5 114.80(16) . . ?
O8 S4 C28 106.37(18) . . ?
N5 S4 C28 107.13(17) . . ?
O9 S5 O10 116.50(17) . . ?
O9 S5 N7 113.85(17) . . ?
O9 S5 C39A 108.9(4) . . ?
O9 S5 C39B 104.1(3) . . ?
O10 S5 N7 105.64(15) . . ?
O10 S5 C39A 107.4(4) . . ?
O10 S5 C39B 105.0(3) . . ?
N7 S5 C39A 103.6(4) . . ?
N7 S5 C39B 111.5(3) . . ?
O11 S6 N8 105.56(16) . . ?
O11 S6 C48 106.59(16) . . ?
O12 S6 O11 115.94(17) . . ?
O12 S6 N8 114.62(18) . . ?
O12 S6 C48 105.72(18) . . ?
N8 S6 C48 107.94(17) . . ?
S1 O1 Ba1 149.8(2) . 2_556 ?
S1 O2 Ba1 144.54(19) . . ?
S3 O5 Ba1 168.8(3) . . ?
S3 O6 Ba1 123.17(18) . 2_556 ?
S4 O7 Ba1 161.06(15) . . ?
S5 O10 Ba1 163.40(15) . . ?
S6 O11 Ba1 160.14(17) . . ?
S1 N1 Co1 108.25(15) . . ?
C1 N1 Co1 112.1(2) . . ?
C1 N1 S1 117.4(2) . . ?
C2 N2 Co1 106.5(2) . . ?
C2 N2 C3 112.5(3) . . ?
C2 N2 C12 113.0(3) . . ?
C3 N2 Co1 106.4(2) . . ?
C12 N2 Co1 106.5(2) . . ?
C12 N2 C3 111.4(3) . . ?
S2 N3 Co1 124.99(16) . . ?
C4 N3 Co1 115.4(2) . . ?
C4 N3 S2 117.0(2) . . ?
S3 N4 Co1 128.94(16) . . ?
C13 N4 Co1 112.9(2) . . ?
C13 N4 S3 117.8(2) . . ?
S4 N5 Co2 124.99(16) . . ?
C35 N5 Co2 114.8(2) . . ?
C35 N5 S4 119.7(2) . . ?
C36 N6 Co2 106.6(2) . . ?
C36 N6 C37 111.8(3) . . ?
C36 N6 C46 113.0(3) . . ?
C37 N6 Co2 107.1(2) . . ?
C46 N6 Co2 105.1(2) . . ?
C46 N6 C37 112.6(3) . . ?
S5 N7 Co2 123.66(17) . . ?
C38 N7 Co2 115.6(2) . . ?
C38 N7 S5 120.3(2) . . ?
S6 N8 Co2 118.37(17) . . ?
C47 N8 Co2 112.1(2) . . ?
C47 N8 S6 118.7(2) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.6(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N2 C2 C1 111.5(3) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.3(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N3 C4 C3 108.5(3) . . ?
N3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 S2 118.4(3) . . ?
C10 C5 S2 121.4(3) . . ?
C10 C5 C6 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C11 119.6(4) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C11 121.8(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 119.4(4) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
N2 C12 C13 111.8(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N4 C13 C12 110.5(3) . . ?
N4 C13 H13A 109.6 . . ?
N4 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 S3 120.4(3) . . ?
C15 C14 C19 120.7(3) . . ?
C19 C14 S3 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 C20 120.6(5) . . ?
C18 C17 C20 120.8(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
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 117.8(3) . . ?
C26 C21 S1 121.4(3) . . ?
C26 C21 C22 120.6(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C27 120.2(4) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C27 121.5(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 119.1(4) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S4 120.7(3) . . ?
C29 C28 C33 120.7(4) . . ?
C33 C28 S4 118.6(3) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(4) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C34 120.8(5) . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 C34 120.3(6) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(5) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 119.3(4) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 110.2 . . ?
N5 C35 H35B 110.2 . . ?
N5 C35 C36 107.4(3) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
N6 C36 C35 110.5(3) . . ?
N6 C36 H36A 109.6 . . ?
N6 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 C38 110.7(3) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
N7 C38 C37 107.8(3) . . ?
N7 C38 H38A 110.1 . . ?
N7 C38 H38B 110.1 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.5 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
N6 C46 C47 110.5(3) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
N8 C47 C46 107.1(3) . . ?
N8 C47 H47A 110.3 . . ?
N8 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C49 C48 S6 119.7(3) . . ?
C49 C48 C53 120.3(4) . . ?
C53 C48 S6 120.0(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 119.4(4) . . ?
C50 C51 C54 118.8(5) . . ?
C52 C51 C54 121.8(5) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 C52 118.4(5) . . ?
C48 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40A C39A S5 123.2(6) . . ?
C40A C39A C44A 120.1(4) . . ?
C44A C39A S5 116.7(6) . . ?
C39A C40A H40A 120.6 . . ?
C41A C40A C39A 118.9(5) . . ?
C41A C40A H40A 120.6 . . ?
C40A C41A H41A 119.2 . . ?
C42A C41A C40A 121.6(5) . . ?
C42A C41A H41A 119.2 . . ?
C41A C42A C45A 121.2(6) . . ?
C43A C42A C41A 118.3(5) . . ?
C43A C42A C45A 120.5(6) . . ?
C42A C43A H43A 119.2 . . ?
C44A C43A C42A 121.6(5) . . ?
C44A C43A H43A 119.2 . . ?
C39A C44A H44A 120.2 . . ?
C43A C44A C39A 119.6(4) . . ?
C43A C44A H44A 120.2 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C40B C39B S5 118.0(4) . . ?
C40B C39B C44B 120.1(4) . . ?
C44B C39B S5 121.9(4) . . ?
C39B C40B H40B 120.6 . . ?
C41B C40B C39B 118.9(5) . . ?
C41B C40B H40B 120.6 . . ?
C40B C41B H41B 119.2 . . ?
C42B C41B C40B 121.6(5) . . ?
C42B C41B H41B 119.2 . . ?
C41B C42B C45B 121.2(6) . . ?
C43B C42B C41B 118.3(5) . . ?
C43B C42B C45B 120.5(6) . . ?
C42B C43B H43B 119.2 . . ?
C44B C43B C42B 121.5(5) . . ?
C44B C43B H43B 119.2 . . ?
C39B C44B H44B 120.2 . . ?
C43B C44B C39B 119.6(4) . . ?
C43B C44B H44B 120.2 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
N9 C55 C57 177.0(6) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 N1 C1 C2 -31.2(4) . . . . ?
Co1 N2 C2 C1 -38.2(4) . . . . ?
Co1 N2 C3 C4 -35.2(4) . . . . ?
Co1 N2 C12 C13 -32.9(3) . . . . ?
Co1 N3 C4 C3 -29.4(4) . . . . ?
Co1 N4 C13 C12 -28.9(4) . . . . ?
Co2 N5 C35 C36 -29.7(4) . . . . ?
Co2 N6 C36 C35 -37.6(4) . . . . ?
Co2 N6 C37 C38 -35.0(3) . . . . ?
Co2 N6 C46 C47 -38.5(3) . . . . ?
Co2 N7 C38 C37 -28.0(4) . . . . ?
Co2 N8 C47 C46 -33.8(4) . . . . ?
S1 N1 C1 C2 -157.4(3) . . . . ?
S1 C21 C22 C23 -174.2(3) . . . . ?
S1 C21 C26 C25 174.4(3) . . . . ?
S2 N3 C4 C3 133.2(3) . . . . ?
S2 C5 C6 C7 179.0(3) . . . . ?
S2 C5 C10 C9 -179.3(3) . . . . ?
S3 N4 C13 C12 144.9(3) . . . . ?
S3 C14 C15 C16 174.8(3) . . . . ?
S3 C14 C19 C18 -175.8(3) . . . . ?
S4 N5 C35 C36 158.4(3) . . . . ?
S4 C28 C29 C30 178.1(3) . . . . ?
S4 C28 C33 C32 -178.2(4) . . . . ?
S5 N7 C38 C37 144.8(3) . . . . ?
S5 C39A C40A C41A -177.8(8) . . . . ?
S5 C39A C44A C43A 178.0(7) . . . . ?
S5 C39B C40B C41B 178.6(5) . . . . ?
S5 C39B C44B C43B -178.5(5) . . . . ?
S6 N8 C47 C46 -177.7(2) . . . . ?
S6 C48 C49 C50 177.6(3) . . . . ?
S6 C48 C53 C52 -176.8(5) . . . . ?
O1 S1 O2 Ba1 -31.2(3) . . . . ?
O1 S1 N1 Co1 -90.6(2) . . . . ?
O1 S1 N1 C1 37.5(3) . . . . ?
O1 S1 C21 C22 151.3(3) . . . . ?
O1 S1 C21 C26 -23.2(3) . . . . ?
O2 S1 O1 Ba1 -10.6(4) . . . 2_556 ?
O2 S1 N1 Co1 37.41(19) . . . . ?
O2 S1 N1 C1 165.5(3) . . . . ?
O2 S1 C21 C22 26.5(3) . . . . ?
O2 S1 C21 C26 -148.0(3) . . . . ?
O3 S2 N3 Co1 -149.0(2) . . . . ?
O3 S2 N3 C4 50.3(3) . . . . ?
O3 S2 C5 C6 -171.4(3) . . . . ?
O3 S2 C5 C10 7.7(3) . . . . ?
O4 S2 N3 Co1 -19.4(3) . . . . ?
O4 S2 N3 C4 179.9(3) . . . . ?
O4 S2 C5 C6 62.0(3) . . . . ?
O4 S2 C5 C10 -118.9(3) . . . . ?
O5 S3 O6 Ba1 45.3(2) . . . 2_556 ?
O5 S3 N4 Co1 -1.7(3) . . . . ?
O5 S3 N4 C13 -174.3(3) . . . . ?
O5 S3 C14 C15 160.6(3) . . . . ?
O5 S3 C14 C19 -22.8(3) . . . . ?
O6 S3 O5 Ba1 -20.8(10) . . . . ?
O6 S3 N4 Co1 126.5(2) . . . . ?
O6 S3 N4 C13 -46.1(3) . . . . ?
O6 S3 C14 C15 36.9(3) . . . . ?
O6 S3 C14 C19 -146.5(3) . . . . ?
O7 S4 N5 Co2 4.3(3) . . . . ?
O7 S4 N5 C35 175.4(3) . . . . ?
O7 S4 C28 C29 -124.7(3) . . . . ?
O7 S4 C28 C33 55.4(4) . . . . ?
O8 S4 O7 Ba1 107.3(5) . . . . ?
O8 S4 N5 Co2 -124.8(2) . . . . ?
O8 S4 N5 C35 46.2(4) . . . . ?
O8 S4 C28 C29 -0.8(4) . . . . ?
O8 S4 C28 C33 179.3(3) . . . . ?
O9 S5 O10 Ba1 131.5(6) . . . . ?
O9 S5 N7 Co2 -143.0(2) . . . . ?
O9 S5 N7 C38 44.8(4) . . . . ?
O9 S5 C39A C40A 160.3(6) . . . . ?
O9 S5 C39A C44A -17.6(5) . . . . ?
O9 S5 C39B C40B 160.3(3) . . . . ?
O9 S5 C39B C44B -21.1(4) . . . . ?
O10 S5 N7 Co2 -13.9(3) . . . . ?
O10 S5 N7 C38 173.9(3) . . . . ?
O10 S5 C39A C40A 33.3(8) . . . . ?
O10 S5 C39A C44A -144.6(5) . . . . ?
O10 S5 C39B C40B 37.4(4) . . . . ?
O10 S5 C39B C44B -144.0(3) . . . . ?
O11 S6 N8 Co2 33.4(2) . . . . ?
O11 S6 N8 C47 175.0(3) . . . . ?
O11 S6 C48 C49 39.0(4) . . . . ?
O11 S6 C48 C53 -141.7(4) . . . . ?
O12 S6 O11 Ba1 84.2(5) . . . . ?
O12 S6 N8 Co2 -95.4(2) . . . . ?
O12 S6 N8 C47 46.2(3) . . . . ?
O12 S6 C48 C49 162.9(3) . . . . ?
O12 S6 C48 C53 -17.7(4) . . . . ?
N1 S1 O1 Ba1 109.6(3) . . . 2_556 ?
N1 S1 O2 Ba1 -156.2(3) . . . . ?
N1 S1 C21 C22 -85.4(3) . . . . ?
N1 S1 C21 C26 100.1(3) . . . . ?
N1 C1 C2 N2 46.8(4) . . . . ?
N2 C3 C4 N3 42.6(4) . . . . ?
N2 C12 C13 N4 41.5(4) . . . . ?
N3 S2 C5 C6 -51.0(3) . . . . ?
N3 S2 C5 C10 128.1(3) . . . . ?
N4 S3 O5 Ba1 104.9(9) . . . . ?
N4 S3 O6 Ba1 -78.2(2) . . . 2_556 ?
N4 S3 C14 C15 -83.7(3) . . . . ?
N4 S3 C14 C19 92.9(3) . . . . ?
N5 S4 O7 Ba1 -21.3(6) . . . . ?
N5 S4 C28 C29 122.5(3) . . . . ?
N5 S4 C28 C33 -57.5(4) . . . . ?
N5 C35 C36 N6 44.3(4) . . . . ?
N6 C37 C38 N7 41.2(4) . . . . ?
N6 C46 C47 N8 48.5(4) . . . . ?
N7 S5 O10 Ba1 4.0(7) . . . . ?
N7 S5 C39A C40A -78.2(7) . . . . ?
N7 S5 C39A C44A 103.9(5) . . . . ?
N7 S5 C39B C40B -76.5(4) . . . . ?
N7 S5 C39B C44B 102.1(4) . . . . ?
N8 S6 O11 Ba1 -43.8(5) . . . . ?
N8 S6 C48 C49 -74.0(3) . . . . ?
N8 S6 C48 C53 105.3(4) . . . . ?
C2 N2 C3 C4 81.1(4) . . . . ?
C2 N2 C12 C13 -149.4(3) . . . . ?
C3 N2 C2 C1 -154.4(3) . . . . ?
C3 N2 C12 C13 82.7(4) . . . . ?
C5 S2 N3 Co1 95.2(2) . . . . ?
C5 S2 N3 C4 -65.5(3) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C5 C10 C9 -0.3(5) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C11 -177.9(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C5 0.4(6) . . . . ?
C10 C5 C6 C7 -0.1(6) . . . . ?
C11 C8 C9 C10 177.5(4) . . . . ?
C12 N2 C2 C1 78.3(4) . . . . ?
C12 N2 C3 C4 -150.8(3) . . . . ?
C14 S3 O5 Ba1 -137.9(9) . . . . ?
C14 S3 O6 Ba1 162.68(16) . . . 2_556 ?
C14 S3 N4 Co1 -116.7(2) . . . . ?
C14 S3 N4 C13 70.7(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C14 C19 C18 0.7(5) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C15 C16 C17 C20 -177.0(4) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C17 C18 C19 C14 1.0(6) . . . . ?
C19 C14 C15 C16 -1.7(5) . . . . ?
C20 C17 C18 C19 175.9(4) . . . . ?
C21 S1 O1 Ba1 -127.1(3) . . . 2_556 ?
C21 S1 O2 Ba1 85.3(3) . . . . ?
C21 S1 N1 Co1 150.42(15) . . . . ?
C21 S1 N1 C1 -81.5(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C22 C23 C24 C27 178.0(4) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C26 C21 C22 C23 0.4(5) . . . . ?
C27 C24 C25 C26 -177.5(4) . . . . ?
C28 S4 O7 Ba1 -135.0(5) . . . . ?
C28 S4 N5 Co2 117.3(2) . . . . ?
C28 S4 N5 C35 -71.6(3) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C28 C33 C32 1.8(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C29 C30 C31 C34 -177.8(5) . . . . ?
C30 C31 C32 C33 -0.2(8) . . . . ?
C31 C32 C33 C28 -0.7(8) . . . . ?
C33 C28 C29 C30 -1.9(6) . . . . ?
C34 C31 C32 C33 177.7(5) . . . . ?
C36 N6 C37 C38 -151.4(3) . . . . ?
C36 N6 C46 C47 77.3(4) . . . . ?
C37 N6 C36 C35 79.1(4) . . . . ?
C37 N6 C46 C47 -154.8(3) . . . . ?
C46 N6 C36 C35 -152.6(3) . . . . ?
C46 N6 C37 C38 80.1(4) . . . . ?
C48 S6 O11 Ba1 -158.4(5) . . . . ?
C48 S6 N8 Co2 147.08(18) . . . . ?
C48 S6 N8 C47 -71.3(3) . . . . ?
C48 C49 C50 C51 -0.8(7) . . . . ?
C49 C48 C53 C52 2.6(8) . . . . ?
C49 C50 C51 C52 2.6(9) . . . . ?
C49 C50 C51 C54 -177.5(6) . . . . ?
C50 C51 C52 C53 -1.7(10) . . . . ?
C51 C52 C53 C48 -0.8(10) . . . . ?
C53 C48 C49 C50 -1.8(6) . . . . ?
C54 C51 C52 C53 178.3(7) . . . . ?
C39A S5 O10 Ba1 -106.1(7) . . . . ?
C39A S5 N7 Co2 98.9(4) . . . . ?
C39A S5 N7 C38 -73.3(5) . . . . ?
C39A C40A C41A C42A 0.00(6) . . . . ?
C40A C39A C44A C43A 0.00(13) . . . . ?
C40A C41A C42A C43A 0.00(13) . . . . ?
C40A C41A C42A C45A 180.00(7) . . . . ?
C41A C42A C43A C44A 0.00(17) . . . . ?
C42A C43A C44A C39A 0.00(18) . . . . ?
C44A C39A C40A C41A 0.00(6) . . . . ?
C45A C42A C43A C44A 180.00(11) . . . . ?
C39B S5 O10 Ba1 -114.0(7) . . . . ?
C39B S5 N7 Co2 99.6(3) . . . . ?
C39B S5 N7 C38 -72.6(4) . . . . ?
C39B C40B C41B C42B 0.00(6) . . . . ?
C40B C39B C44B C43B 0.00(13) . . . . ?
C40B C41B C42B C43B 0.00(13) . . . . ?
C40B C41B C42B C45B 176.6(9) . . . . ?
C41B C42B C43B C44B 0.00(17) . . . . ?
C42B C43B C44B C39B -0.01(17) . . . . ?
C44B C39B C40B C41B 0.00(6) . . . . ?
C45B C42B C43B C44B -176.6(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW-03-052
_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_BuCoBusAq-Z2
_database_code_depnum_ccdc_archive 'CCDC 1434433'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_audit_creation_date             2015-10-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C18 H41 Co N4 O7 S3), 2(C16 H36 N)'
_chemical_formula_sum            'C68 H154 Co2 N10 O14 S6'
_chemical_formula_weight         1646.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   16.5036(15)
_cell_length_b                   25.928(2)
_cell_length_c                   22.811(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.650(2)
_cell_angle_gamma                90
_cell_volume                     9351.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.011
_cell_measurement_theta_min      2.384
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8728.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          1.43
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.322
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52521
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12581
_reflns_number_total             21341
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         21341
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+2.1452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1'D-H1'C
 1.575 with sigma of 0.02
 O1'-H1'D = O1'-H1'C
 0.975 with sigma of 0.02
 H1'C-O3'
 1.78 with sigma of 0.02
 H1C-O7
 1.78 with sigma of 0.02
 O1-H1C
 0.975 with sigma of 0.02
 H1D-O3
 1.777 with sigma of 0.02
 O1-H1D
 0.995 with sigma of 0.02
 C16E-C15D = C16E-C15D
 1.52 with sigma of 0.002
 C4C-C3C = C8C-C7C = C12C-C11C = C16C-C15C
 1.52 with sigma of 0.005
 C16E-C15D \\sim C16E-C15D
 with sigma of 0.005
 C16D-C15D \\sim C16E-C15D
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uiso(H1C) = Uiso(H1D)
4. Rigid body (RIGU) restrains
 N1C, C5C, C1C, C9C, C13C, C6C, C2C, C10C, C14C, C7C, C3C, C11C, C15C, C8C,
 C4C, C12C, C16C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1C, C13C, C14C, C15C, C16C
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N1D, C13D, C14D, C15D, C16E, C16D
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H15D(0.5) H15C(0.5) H15B(0.5) H15A(0.5) C16D(0.5) H16G(0.5)
 H16H(0.5) H16I(0.5) C16E(0.5) H16J(0.5) H16K(0.5) H16L(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C1'(H1'A,H1'B), C2'(H2'A,H2'B), C3'(H3'A,H3'B), C4'(H4'A,H4'B), C5'(H5'A,H5'B),
  C6'(H6'A,H6'B), C1D(H1DA,H1DB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C5D(H5DA,
 H5DB), C6D(H6DA,H6DB), C7D(H7DA,H7DB), C9D(H9DA,H9DB), C10D(H10G,H10H),
 C11D(H11A,H11B), C13D(H13G,H13H), C14D(H14G,H14H), C15D(H15D,H15C), C15D(H15B,
 H15A), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C5C(H5CA,H5CB),
 C6C(H6CA,H6CB), C7C(H7CA,H7CB), C9C(H9CA,H9CB), C10C(H10I,H10J), C11C(H11C,
 H11D), C13C(H13I,H13J), C14C(H14I,H14J), C15C(H15E,H15F)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C),
 C10'(H10D,H10E,H10F), C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F), C14'(H14D,
 H14E,H14F), C16'(H16D,H16E,H16F), C17'(H17D,H17E,H17F), C18'(H18D,H18E,H18F),
 C4D(H4DA,H4DB,H4DC), C8D(H8DA,H8DB,H8DC), C12D(H12G,H12H,H12I), C16D(H16G,H16H,
 H16I), C16E(H16J,H16K,H16L), C4C(H4CA,H4CB,H4CC), C8C(H8CA,H8CB,H8CC),
 C12C(H12J,H12K,H12L), C16C(H16M,H16N,H16O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1C H 0.262(3) 0.4266(18) 0.2466(13) 0.084(12) Uiso 1 1 d D . . . .
H1D H 0.260(3) 0.4764(6) 0.209(2) 0.084(12) Uiso 1 1 d D . . . .
C1 C 0.5660(2) 0.51411(13) 0.30510(17) 0.0344(8) Uani 1 1 d . . . . .
H1A H 0.5817 0.5183 0.2675 0.041 Uiso 1 1 calc R . . . .
H1B H 0.6136 0.5247 0.3390 0.041 Uiso 1 1 calc R . . . .
C2 C 0.4901(2) 0.54730(14) 0.30304(17) 0.0391(9) Uani 1 1 d . . . . .
H2A H 0.4799 0.5476 0.3429 0.047 Uiso 1 1 calc R . . . .
H2B H 0.5004 0.5825 0.2925 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5952(2) 0.42461(13) 0.28492(15) 0.0313(8) Uani 1 1 d . . . . .
H3A H 0.5995 0.3910 0.3041 0.038 Uiso 1 1 calc R . . . .
H3B H 0.6519 0.4382 0.2914 0.038 Uiso 1 1 calc R . . . .
C4 C 0.5517(2) 0.41969(14) 0.21672(16) 0.0332(8) Uani 1 1 d . . . . .
H4A H 0.5545 0.4523 0.1965 0.040 Uiso 1 1 calc R . . . .
H4B H 0.5799 0.3937 0.1991 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5532(2) 0.44667(14) 0.37663(15) 0.0341(8) Uani 1 1 d . . . . .
H5A H 0.5422 0.4770 0.3980 0.041 Uiso 1 1 calc R . . . .
H5B H 0.6103 0.4351 0.3966 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4905(2) 0.40427(14) 0.37971(17) 0.0374(9) Uani 1 1 d . . . . .
H6A H 0.5062 0.3723 0.3638 0.045 Uiso 1 1 calc R . . . .
H6B H 0.4909 0.3986 0.4218 0.045 Uiso 1 1 calc R . . . .
C7 C 0.3826(2) 0.57742(14) 0.14548(17) 0.0397(9) Uani 1 1 d . . . . .
C8 C 0.3164(3) 0.61390(17) 0.1046(2) 0.0593(12) Uani 1 1 d . . . . .
H8A H 0.2611 0.5993 0.0977 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.3284 0.6185 0.0661 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.3187 0.6467 0.1245 0.089 Uiso 1 1 calc GR . . . .
C9 C 0.4706(3) 0.60160(15) 0.16143(19) 0.0490(10) Uani 1 1 d . . . . .
H9A H 0.4705 0.6333 0.1831 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.4856 0.6084 0.1245 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.5109 0.5783 0.1867 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.3817(3) 0.52571(14) 0.11376(17) 0.0424(9) Uani 1 1 d . . . . .
H10A H 0.4187 0.5021 0.1413 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.4008 0.5303 0.0781 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.3253 0.5121 0.1019 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.3960(2) 0.35023(14) 0.10073(16) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.4606(3) 0.37631(16) 0.07445(18) 0.0524(11) Uani 1 1 d . . . . .
H12A H 0.4686 0.4114 0.0885 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.4405 0.3758 0.0306 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.5134 0.3582 0.0877 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.3812(3) 0.29414(15) 0.0778(2) 0.0568(12) Uani 1 1 d . . . . .
H13A H 0.4340 0.2758 0.0889 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.3581 0.2940 0.0341 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.3424 0.2777 0.0961 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.3129(3) 0.37978(16) 0.08345(18) 0.0498(10) Uani 1 1 d . . . . .
H14A H 0.2726 0.3621 0.0993 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.2917 0.3820 0.0397 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.3221 0.4139 0.1004 0.075 Uiso 1 1 calc GR . . . .
C15 C 0.3117(2) 0.46817(17) 0.4111(2) 0.0479(11) Uani 1 1 d . . . . .
C16 C 0.2356(3) 0.4566(2) 0.4346(3) 0.0774(17) Uani 1 1 d . . . . .
H16A H 0.1870 0.4497 0.4006 0.116 Uiso 1 1 calc GR . . . .
H16B H 0.2245 0.4858 0.4570 0.116 Uiso 1 1 calc GR . . . .
H16C H 0.2477 0.4271 0.4611 0.116 Uiso 1 1 calc GR . . . .
C17 C 0.2952(3) 0.51392(17) 0.3677(2) 0.0585(12) Uani 1 1 d . . . . .
H17A H 0.3449 0.5210 0.3552 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.2813 0.5436 0.3881 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.2489 0.5061 0.3324 0.088 Uiso 1 1 calc GR . . . .
C18 C 0.3907(3) 0.47658(18) 0.46518(19) 0.0585(12) Uani 1 1 d . . . . .
H18A H 0.4023 0.4459 0.4897 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.3813 0.5049 0.4896 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.4381 0.4842 0.4501 0.088 Uiso 1 1 calc GR . . . .
N1 N 0.54547(16) 0.45978(10) 0.31261(12) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.41555(18) 0.52619(11) 0.25670(13) 0.0353(7) Uani 1 1 d . . . . .
N3 N 0.46279(17) 0.40503(11) 0.20794(12) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.40575(18) 0.42035(11) 0.34300(13) 0.0343(7) Uani 1 1 d . . . . .
O1 O 0.27802(16) 0.44052(12) 0.21265(13) 0.0507(7) Uani 1 1 d D . . . .
O2 O 0.3572(2) 0.61665(11) 0.24380(13) 0.0661(9) Uani 1 1 d . . . . .
O3 O 0.26894(17) 0.54292(12) 0.19475(13) 0.0567(8) Uani 1 1 d D . . . .
O4 O 0.51068(17) 0.31434(10) 0.19627(12) 0.0508(7) Uani 1 1 d . . . . .
O5 O 0.36751(18) 0.33122(10) 0.20591(12) 0.0514(7) Uani 1 1 d . . . . .
O6 O 0.34479(19) 0.36896(11) 0.41263(13) 0.0584(8) Uani 1 1 d . . . . .
O7 O 0.25191(16) 0.40697(11) 0.31864(13) 0.0541(8) Uani 1 1 d D . . . .
S1 S 0.35269(6) 0.56640(4) 0.21503(5) 0.0434(3) Uani 1 1 d . . . . .
S2 S 0.43716(6) 0.34820(3) 0.18388(4) 0.0351(2) Uani 1 1 d . . . . .
S3 S 0.32895(6) 0.41085(4) 0.36934(5) 0.0426(2) Uani 1 1 d . . . . .
Co1 Co 0.40908(3) 0.44781(2) 0.26040(2) 0.03088(13) Uani 1 1 d . . . . .
H1'C H -0.198(3) 0.5038(6) 0.3051(19) 0.089(17) Uiso 1 1 d D . . . .
H1'D H -0.232(2) 0.5523(14) 0.2631(15) 0.078(16) Uiso 1 1 d D . . . .
C1' C 0.0281(2) 0.46943(13) 0.20107(18) 0.0363(9) Uani 1 1 d . . . . .
H1'A H 0.0743 0.4658 0.2383 0.044 Uiso 1 1 calc R . . . .
H1'B H 0.0485 0.4595 0.1668 0.044 Uiso 1 1 calc R . . . .
C2' C -0.0439(2) 0.43459(13) 0.20396(16) 0.0337(8) Uani 1 1 d . . . . .
H2'A H -0.0865 0.4338 0.1645 0.040 Uiso 1 1 calc R . . . .
H2'B H -0.0233 0.3997 0.2142 0.040 Uiso 1 1 calc R . . . .
C3' C 0.0695(2) 0.55961(14) 0.22046(17) 0.0369(9) Uani 1 1 d . . . . .
H3'A H 0.0563 0.5933 0.2017 0.044 Uiso 1 1 calc R . . . .
H3'B H 0.1209 0.5473 0.2127 0.044 Uiso 1 1 calc R . . . .
C4' C 0.0824(2) 0.56364(15) 0.28847(17) 0.0375(9) Uani 1 1 d . . . . .
H4'A H 0.1029 0.5311 0.3081 0.045 Uiso 1 1 calc R . . . .
H4'B H 0.1239 0.5901 0.3058 0.045 Uiso 1 1 calc R . . . .
C5' C -0.0455(2) 0.53618(14) 0.12933(16) 0.0359(8) Uani 1 1 d . . . . .
H5'A H -0.0708 0.5052 0.1080 0.043 Uiso 1 1 calc R . . . .
H5'B H -0.0055 0.5495 0.1092 0.043 Uiso 1 1 calc R . . . .
C6' C -0.1138(2) 0.57597(13) 0.12615(16) 0.0338(8) Uani 1 1 d . . . . .
H6'A H -0.0882 0.6090 0.1405 0.041 Uiso 1 1 calc R . . . .
H6'B H -0.1482 0.5800 0.0841 0.041 Uiso 1 1 calc R . . . .
C7' C -0.0289(2) 0.39994(13) 0.36007(15) 0.0317(8) Uani 1 1 d . . . . .
C8' C -0.0628(2) 0.36058(14) 0.39723(17) 0.0425(9) Uani 1 1 d . . . . .
H8'A H -0.1101 0.3751 0.4080 0.064 Uiso 1 1 calc GR . . . .
H8'B H -0.0190 0.3519 0.4338 0.064 Uiso 1 1 calc GR . . . .
H8'C H -0.0805 0.3300 0.3732 0.064 Uiso 1 1 calc GR . . . .
C9' C 0.0469(2) 0.37733(14) 0.34283(18) 0.0424(9) Uani 1 1 d . . . . .
H9'A H 0.0293 0.3474 0.3176 0.064 Uiso 1 1 calc GR . . . .
H9'B H 0.0900 0.3678 0.3793 0.064 Uiso 1 1 calc GR . . . .
H9'C H 0.0689 0.4026 0.3207 0.064 Uiso 1 1 calc GR . . . .
C10' C -0.0050(2) 0.45016(13) 0.39612(16) 0.0355(8) Uani 1 1 d . . . . .
H10D H 0.0129 0.4751 0.3714 0.053 Uiso 1 1 calc GR . . . .
H10E H 0.0402 0.4437 0.4326 0.053 Uiso 1 1 calc GR . . . .
H10F H -0.0532 0.4632 0.4070 0.053 Uiso 1 1 calc GR . . . .
C11' C 0.0160(2) 0.63146(14) 0.40558(16) 0.0374(9) Uani 1 1 d . . . . .
C12' C 0.1045(3) 0.60846(19) 0.43131(19) 0.0626(13) Uani 1 1 d . . . . .
H12D H 0.1053 0.5740 0.4160 0.094 Uiso 1 1 calc GR . . . .
H12E H 0.1191 0.6077 0.4752 0.094 Uiso 1 1 calc GR . . . .
H12F H 0.1448 0.6293 0.4188 0.094 Uiso 1 1 calc GR . . . .
C13' C 0.0124(3) 0.68690(15) 0.42766(19) 0.0550(12) Uani 1 1 d . . . . .
H13D H 0.0542 0.7074 0.4165 0.082 Uiso 1 1 calc GR . . . .
H13E H 0.0236 0.6871 0.4713 0.082 Uiso 1 1 calc GR . . . .
H13F H -0.0427 0.7010 0.4090 0.082 Uiso 1 1 calc GR . . . .
C14' C -0.0502(3) 0.59819(15) 0.42256(18) 0.0496(11) Uani 1 1 d . . . . .
H14D H -0.1046 0.6143 0.4080 0.074 Uiso 1 1 calc GR . . . .
H14E H -0.0355 0.5945 0.4662 0.074 Uiso 1 1 calc GR . . . .
H14F H -0.0520 0.5648 0.4041 0.074 Uiso 1 1 calc GR . . . .
C15' C -0.3096(2) 0.50384(13) 0.10030(15) 0.0295(8) Uani 1 1 d . . . . .
C16' C -0.4053(2) 0.51110(15) 0.07486(18) 0.0418(9) Uani 1 1 d . . . . .
H16D H -0.4293 0.5165 0.1080 0.063 Uiso 1 1 calc GR . . . .
H16E H -0.4298 0.4809 0.0524 0.063 Uiso 1 1 calc GR . . . .
H16F H -0.4167 0.5405 0.0481 0.063 Uiso 1 1 calc GR . . . .
C17' C -0.2894(2) 0.46070(13) 0.14764(16) 0.0332(8) Uani 1 1 d . . . . .
H17D H -0.2292 0.4560 0.1623 0.050 Uiso 1 1 calc GR . . . .
H17E H -0.3154 0.4293 0.1292 0.050 Uiso 1 1 calc GR . . . .
H17F H -0.3108 0.4696 0.1813 0.050 Uiso 1 1 calc GR . . . .
C18' C -0.2704(3) 0.49271(15) 0.04897(16) 0.0414(9) Uani 1 1 d . . . . .
H18D H -0.2841 0.5201 0.0195 0.062 Uiso 1 1 calc GR . . . .
H18E H -0.2923 0.4608 0.0295 0.062 Uiso 1 1 calc GR . . . .
H18F H -0.2101 0.4902 0.0655 0.062 Uiso 1 1 calc GR . . . .
N1' N -0.00065(17) 0.52351(10) 0.19382(13) 0.0311(7) Uani 1 1 d . . . . .
N2' N -0.08145(17) 0.45472(10) 0.25149(12) 0.0282(6) Uani 1 1 d . . . . .
N3' N 0.00028(16) 0.57687(10) 0.29898(13) 0.0308(6) Uani 1 1 d . . . . .
N4' N -0.16715(16) 0.55913(10) 0.16451(12) 0.0275(6) Uani 1 1 d . . . . .
O1' O -0.18721(15) 0.53879(10) 0.29509(11) 0.0335(6) Uani 1 1 d D . . . .
O2' O -0.13193(16) 0.36414(9) 0.25861(11) 0.0408(6) Uani 1 1 d . . . . .
O3' O -0.18103(15) 0.43539(9) 0.31112(11) 0.0385(6) Uani 1 1 d D . . . .
O4' O 0.05199(17) 0.66843(10) 0.30958(12) 0.0460(7) Uani 1 1 d . . . . .
O5' O -0.09727(15) 0.64830(9) 0.30067(11) 0.0399(6) Uani 1 1 d . . . . .
O6' O -0.29085(16) 0.60338(9) 0.09070(11) 0.0397(6) Uani 1 1 d . . . . .
O7' O -0.30307(14) 0.56879(9) 0.18843(10) 0.0343(6) Uani 1 1 d . . . . .
S1' S -0.11319(5) 0.41331(3) 0.29022(4) 0.0305(2) Uani 1 1 d . . . . .
S2' S -0.00919(5) 0.63310(3) 0.32250(4) 0.0321(2) Uani 1 1 d . . . . .
S3' S -0.26619(5) 0.56404(3) 0.13769(4) 0.0291(2) Uani 1 1 d . . . . .
Co1' Co -0.09479(3) 0.53309(2) 0.24693(2) 0.02566(12) Uani 1 1 d . . . . .
C1D C 0.2639(2) 0.78809(12) 0.32832(15) 0.0314(8) Uani 1 1 d . . . . .
H1DA H 0.3229 0.7962 0.3480 0.038 Uiso 1 1 calc R . . . .
H1DB H 0.2392 0.8175 0.3032 0.038 Uiso 1 1 calc R . . . .
C2D C 0.2199(3) 0.78145(14) 0.37714(17) 0.0420(9) Uani 1 1 d . . . . .
H2DA H 0.2486 0.7550 0.4057 0.050 Uiso 1 1 calc R . . . .
H2DB H 0.1623 0.7701 0.3585 0.050 Uiso 1 1 calc R . . . .
C3D C 0.2188(3) 0.83146(14) 0.41159(17) 0.0434(9) Uani 1 1 d . . . . .
H3DA H 0.1872 0.8572 0.3832 0.052 Uiso 1 1 calc R . . . .
H3DB H 0.2763 0.8439 0.4277 0.052 Uiso 1 1 calc R . . . .
C4D C 0.1797(3) 0.82569(19) 0.4640(2) 0.0699(14) Uani 1 1 d . . . . .
H4DA H 0.2119 0.8013 0.4931 0.105 Uiso 1 1 calc GR . . . .
H4DB H 0.1225 0.8136 0.4483 0.105 Uiso 1 1 calc GR . . . .
H4DC H 0.1798 0.8585 0.4835 0.105 Uiso 1 1 calc GR . . . .
C5D C 0.3174(2) 0.75132(13) 0.24618(16) 0.0324(8) Uani 1 1 d . . . . .
H5DA H 0.3726 0.7616 0.2720 0.039 Uiso 1 1 calc R . . . .
H5DB H 0.3245 0.7191 0.2266 0.039 Uiso 1 1 calc R . . . .
C6D C 0.2866(2) 0.79203(13) 0.19682(16) 0.0340(8) Uani 1 1 d . . . . .
H6DA H 0.2929 0.8260 0.2154 0.041 Uiso 1 1 calc R . . . .
H6DB H 0.2272 0.7866 0.1761 0.041 Uiso 1 1 calc R . . . .
C7D C 0.3375(2) 0.78911(15) 0.15047(16) 0.0400(9) Uani 1 1 d . . . . .
H7DA H 0.3950 0.8004 0.1699 0.048 Uiso 1 1 calc R . . . .
H7DB H 0.3397 0.7536 0.1378 0.048 Uiso 1 1 calc R . . . .
C8D C 0.2993(3) 0.82239(16) 0.09413(18) 0.0512(11) Uani 1 1 d . . . . .
H8DA H 0.2922 0.8570 0.1067 0.077 Uiso 1 1 calc GR . . . .
H8DB H 0.2454 0.8086 0.0717 0.077 Uiso 1 1 calc GR . . . .
H8DC H 0.3364 0.8225 0.0685 0.077 Uiso 1 1 calc GR . . . .
C9D C 0.1687(2) 0.73419(14) 0.24751(16) 0.0345(8) Uani 1 1 d . . . . .
H9DA H 0.1354 0.7225 0.2737 0.041 Uiso 1 1 calc R . . . .
H9DB H 0.1464 0.7674 0.2308 0.041 Uiso 1 1 calc R . . . .
C10D C 0.1571(2) 0.69614(14) 0.19487(17) 0.0375(9) Uani 1 1 d . . . . .
H10G H 0.1959 0.7048 0.1714 0.045 Uiso 1 1 calc R . . . .
H10H H 0.1707 0.6616 0.2112 0.045 Uiso 1 1 calc R . . . .
C11D C 0.0669(2) 0.69705(14) 0.15301(16) 0.0373(9) Uani 1 1 d . . . . .
H11A H 0.0293 0.6833 0.1750 0.045 Uiso 1 1 calc R . . . .
H11B H 0.0504 0.7325 0.1423 0.045 Uiso 1 1 calc R . . . .
C12D C 0.0563(3) 0.66624(16) 0.09505(18) 0.0490(10) Uani 1 1 d . . . . .
H12G H 0.0789 0.6322 0.1053 0.073 Uiso 1 1 calc GR . . . .
H12H H 0.0859 0.6831 0.0698 0.073 Uiso 1 1 calc GR . . . .
H12I H -0.0027 0.6639 0.0732 0.073 Uiso 1 1 calc GR . . . .
C13D C 0.2897(3) 0.69338(13) 0.32410(17) 0.0425(9) Uani 1 1 d . U . . .
H13G H 0.2846 0.6645 0.2962 0.051 Uiso 1 1 calc R . . . .
H13H H 0.2518 0.6869 0.3489 0.051 Uiso 1 1 calc R . . . .
C14D C 0.3795(3) 0.69464(16) 0.36593(18) 0.0570(11) Uani 1 1 d . U . . .
H14G H 0.4186 0.6984 0.3416 0.068 Uiso 1 1 calc R . . . .
H14H H 0.3864 0.7242 0.3930 0.068 Uiso 1 1 calc R . . . .
C15D C 0.3998(4) 0.64604(18) 0.4034(2) 0.0818(16) Uani 1 1 d D U . . .
H15D H 0.4609 0.6433 0.4187 0.098 Uiso 0.5 1 calc R . P A 2
H15C H 0.3802 0.6170 0.3761 0.098 Uiso 0.5 1 calc R . P A 2
H15B H 0.3916 0.6170 0.3755 0.098 Uiso 0.5 1 calc R . P B 1
H15A H 0.3592 0.6426 0.4266 0.098 Uiso 0.5 1 calc R . P B 1
C16D C 0.3641(8) 0.6403(4) 0.4570(4) 0.097(4) Uani 0.5 1 d D U P C 2
H16G H 0.3037 0.6374 0.4423 0.145 Uiso 0.5 1 calc GR . P C 2
H16H H 0.3789 0.6699 0.4830 0.145 Uiso 0.5 1 calc GR . P C 2
H16I H 0.3870 0.6098 0.4797 0.145 Uiso 0.5 1 calc GR . P C 2
C16E C 0.4878(5) 0.6421(4) 0.4475(4) 0.105(4) Uani 0.5 1 d D U P C 1
H16J H 0.5288 0.6421 0.4250 0.158 Uiso 0.5 1 calc GR . P C 1
H16K H 0.4926 0.6108 0.4706 0.158 Uiso 0.5 1 calc GR . P C 1
H16L H 0.4978 0.6711 0.4749 0.158 Uiso 0.5 1 calc GR . P C 1
N1D N 0.26000(18) 0.74164(10) 0.28665(12) 0.0295(6) Uani 1 1 d . U . . .
C1C C 0.2825(2) 0.19231(14) 0.26687(19) 0.0445(9) Uani 1 1 d . U . . .
H1CA H 0.3140 0.1652 0.2930 0.053 Uiso 1 1 calc R . . . .
H1CB H 0.2261 0.1792 0.2478 0.053 Uiso 1 1 calc R . . . .
C2C C 0.3243(4) 0.20265(18) 0.2171(2) 0.0799(17) Uani 1 1 d . U . . .
H2CA H 0.3822 0.2139 0.2348 0.096 Uiso 1 1 calc R . . . .
H2CB H 0.2939 0.2293 0.1897 0.096 Uiso 1 1 calc R . . . .
C3C C 0.3221(4) 0.15075(18) 0.1816(2) 0.0869(18) Uani 1 1 d D U . . .
H3CA H 0.3546 0.1252 0.2097 0.104 Uiso 1 1 calc R . . . .
H3CB H 0.2641 0.1387 0.1678 0.104 Uiso 1 1 calc R . . . .
C4C C 0.3559(5) 0.1544(2) 0.1278(3) 0.134(3) Uani 1 1 d D U . . .
H4CA H 0.3209 0.1771 0.0979 0.201 Uiso 1 1 calc GR . . . .
H4CB H 0.3561 0.1207 0.1103 0.201 Uiso 1 1 calc GR . . . .
H4CC H 0.4126 0.1676 0.1407 0.201 Uiso 1 1 calc GR . . . .
C5C C 0.3617(2) 0.25763(14) 0.34314(18) 0.0380(9) Uani 1 1 d . U . . .
H5CA H 0.3543 0.2888 0.3645 0.046 Uiso 1 1 calc R . . . .
H5CB H 0.3923 0.2670 0.3142 0.046 Uiso 1 1 calc R . . . .
C6C C 0.4161(2) 0.22078(15) 0.38943(18) 0.0431(9) Uani 1 1 d . U . . .
H6CA H 0.3859 0.2101 0.4181 0.052 Uiso 1 1 calc R . . . .
H6CB H 0.4279 0.1903 0.3686 0.052 Uiso 1 1 calc R . . . .
C7C C 0.4974(2) 0.24601(18) 0.4234(2) 0.0631(13) Uani 1 1 d D U . . .
H7CA H 0.4840 0.2771 0.4423 0.076 Uiso 1 1 calc R . . . .
H7CB H 0.5264 0.2564 0.3938 0.076 Uiso 1 1 calc R . . . .
C8C C 0.5579(3) 0.21443(17) 0.47217(18) 0.0573(12) Uani 1 1 d D U . . .
H8CA H 0.6124 0.2307 0.4837 0.086 Uiso 1 1 calc GR . . . .
H8CB H 0.5628 0.1805 0.4567 0.086 Uiso 1 1 calc GR . . . .
H8CC H 0.5371 0.2119 0.5073 0.086 Uiso 1 1 calc GR . . . .
C9C C 0.2257(2) 0.21877(15) 0.3486(2) 0.0453(10) Uani 1 1 d . U . . .
H9CA H 0.2540 0.1885 0.3699 0.054 Uiso 1 1 calc R . . . .
H9CB H 0.1704 0.2079 0.3234 0.054 Uiso 1 1 calc R . . . .
C10C C 0.2134(3) 0.25689(17) 0.3958(2) 0.0567(11) Uani 1 1 d . U . . .
H10I H 0.1814 0.2864 0.3753 0.068 Uiso 1 1 calc R . . . .
H10J H 0.2679 0.2690 0.4207 0.068 Uiso 1 1 calc R . . . .
C11C C 0.1663(3) 0.2311(2) 0.4361(2) 0.0718(14) Uani 1 1 d D U . . .
H11C H 0.1117 0.2195 0.4106 0.086 Uiso 1 1 calc R . . . .
H11D H 0.1978 0.2009 0.4549 0.086 Uiso 1 1 calc R . . . .
C12C C 0.1525(4) 0.2654(2) 0.4859(2) 0.100(2) Uani 1 1 d D U . . .
H12J H 0.1188 0.2475 0.5074 0.149 Uiso 1 1 calc GR . . . .
H12K H 0.1238 0.2963 0.4681 0.149 Uiso 1 1 calc GR . . . .
H12L H 0.2062 0.2742 0.5140 0.149 Uiso 1 1 calc GR . . . .
C13C C 0.2314(2) 0.28397(14) 0.26922(19) 0.0425(9) Uani 1 1 d . U . . .
H13I H 0.2282 0.3118 0.2968 0.051 Uiso 1 1 calc R . . . .
H13J H 0.2667 0.2957 0.2444 0.051 Uiso 1 1 calc R . . . .
C14C C 0.1430(3) 0.27407(17) 0.2273(2) 0.0770(16) Uani 1 1 d . U . . .
H14I H 0.1051 0.2653 0.2513 0.092 Uiso 1 1 calc R . . . .
H14J H 0.1440 0.2455 0.2001 0.092 Uiso 1 1 calc R . . . .
C15C C 0.1119(3) 0.32304(17) 0.1899(2) 0.0780(16) Uani 1 1 d D U . . .
H15E H 0.1087 0.3505 0.2181 0.094 Uiso 1 1 calc R . . . .
H15F H 0.1541 0.3331 0.1700 0.094 Uiso 1 1 calc R . . . .
C16C C 0.0285(4) 0.3195(3) 0.1423(3) 0.153(4) Uani 1 1 d D U . . .
H16M H 0.0341 0.2988 0.1088 0.230 Uiso 1 1 calc GR . . . .
H16N H 0.0099 0.3535 0.1277 0.230 Uiso 1 1 calc GR . . . .
H16O H -0.0122 0.3041 0.1597 0.230 Uiso 1 1 calc GR . . . .
N1C N 0.27520(18) 0.23820(11) 0.30743(14) 0.0368(7) Uani 1 1 d . 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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.510(5) . ?
C1 N1 1.470(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N2 1.478(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(5) . ?
C3 N1 1.483(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N3 1.473(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.525(5) . ?
C5 N1 1.469(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.470(4) . ?
C7 C8 1.540(5) . ?
C7 C9 1.527(5) . ?
C7 C10 1.522(5) . ?
C7 S1 1.814(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.523(5) . ?
C11 C13 1.541(5) . ?
C11 C14 1.521(5) . ?
C11 S2 1.823(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.530(5) . ?
C15 C17 1.518(6) . ?
C15 C18 1.532(6) . ?
C15 S3 1.831(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 Co1 2.246(3) . ?
N2 S1 1.582(3) . ?
N2 Co1 2.038(3) . ?
N3 S2 1.587(3) . ?
N3 Co1 2.014(3) . ?
N4 S3 1.570(3) . ?
N4 Co1 2.030(3) . ?
O1 H1C 0.956(15) . ?
O1 H1D 0.974(16) . ?
O1 Co1 2.133(3) . ?
O2 S1 1.451(3) . ?
O3 S1 1.459(3) . ?
O4 S2 1.458(3) . ?
O5 S2 1.449(3) . ?
O6 S3 1.441(3) . ?
O7 S3 1.456(3) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C1' C2' 1.510(5) . ?
C1' N1' 1.474(4) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' N2' 1.489(4) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.508(5) . ?
C3' N1' 1.478(4) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C4' N3' 1.482(4) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C5' C6' 1.514(5) . ?
C5' N1' 1.482(4) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' N4' 1.474(4) . ?
C7' C8' 1.531(5) . ?
C7' C9' 1.531(5) . ?
C7' C10' 1.530(5) . ?
C7' S1' 1.823(3) . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C12' 1.531(5) . ?
C11' C13' 1.530(5) . ?
C11' C14' 1.526(5) . ?
C11' S2' 1.821(4) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' C16' 1.529(5) . ?
C15' C17' 1.524(5) . ?
C15' C18' 1.519(5) . ?
C15' S3' 1.824(3) . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
N1' Co1' 2.241(3) . ?
N2' S1' 1.573(3) . ?
N2' Co1' 2.043(3) . ?
N3' S2' 1.577(3) . ?
N3' Co1' 2.023(3) . ?
N4' S3' 1.578(3) . ?
N4' Co1' 2.032(3) . ?
O1' H1'C 0.964(16) . ?
O1' H1'D 0.941(18) . ?
O1' Co1' 2.125(2) . ?
O2' S1' 1.454(2) . ?
O3' S1' 1.454(2) . ?
O4' S2' 1.455(2) . ?
O5' S2' 1.450(2) . ?
O6' S3' 1.451(2) . ?
O7' S3' 1.459(2) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C2D 1.504(5) . ?
C1D N1D 1.524(4) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C2D C3D 1.519(5) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C3D C4D 1.520(5) . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C5D C6D 1.520(5) . ?
C5D N1D 1.521(4) . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C7D 1.529(5) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C7D C8D 1.526(5) . ?
C8D H8DA 0.9600 . ?
C8D H8DB 0.9600 . ?
C8D H8DC 0.9600 . ?
C9D H9DA 0.9700 . ?
C9D H9DB 0.9700 . ?
C9D C10D 1.523(5) . ?
C9D N1D 1.527(4) . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C10D C11D 1.522(5) . ?
C11D H11A 0.9700 . ?
C11D H11B 0.9700 . ?
C11D C12D 1.511(5) . ?
C12D H12G 0.9600 . ?
C12D H12H 0.9600 . ?
C12D H12I 0.9600 . ?
C13D H13G 0.9700 . ?
C13D H13H 0.9700 . ?
C13D C14D 1.516(6) . ?
C13D N1D 1.515(4) . ?
C14D H14G 0.9700 . ?
C14D H14H 0.9700 . ?
C14D C15D 1.505(6) . ?
C15D H15D 0.9700 . ?
C15D H15C 0.9700 . ?
C15D H15B 0.9700 . ?
C15D H15A 0.9700 . ?
C15D C16D 1.509(2) . ?
C15D C16E 1.5148(14) . ?
C16D H16G 0.9600 . ?
C16D H16H 0.9600 . ?
C16D H16I 0.9600 . ?
C16E H16J 0.9600 . ?
C16E H16K 0.9600 . ?
C16E H16L 0.9600 . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C2C 1.511(6) . ?
C1C N1C 1.533(5) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C3C 1.565(7) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.490(4) . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C5C C6C 1.514(5) . ?
C5C N1C 1.513(4) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C C7C 1.493(5) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.507(4) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C9C C10C 1.517(6) . ?
C9C N1C 1.498(4) . ?
C10C H10I 0.9700 . ?
C10C H10J 0.9700 . ?
C10C C11C 1.519(6) . ?
C11C H11C 0.9700 . ?
C11C H11D 0.9700 . ?
C11C C12C 1.510(4) . ?
C12C H12J 0.9600 . ?
C12C H12K 0.9600 . ?
C12C H12L 0.9600 . ?
C13C H13I 0.9700 . ?
C13C H13J 0.9700 . ?
C13C C14C 1.520(5) . ?
C13C N1C 1.526(4) . ?
C14C H14I 0.9700 . ?
C14C H14J 0.9700 . ?
C14C C15C 1.533(6) . ?
C15C H15E 0.9700 . ?
C15C H15F 0.9700 . ?
C15C C16C 1.492(4) . ?
C16C H16M 0.9600 . ?
C16C H16N 0.9600 . ?
C16C H16O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.4(3) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C2 C1 108.9(3) . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.3(3) . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
N3 C4 C3 108.7(3) . . ?
N3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
N1 C5 C6 110.2(3) . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N4 C6 C5 108.5(3) . . ?
N4 C6 H6A 110.0 . . ?
N4 C6 H6B 110.0 . . ?
C8 C7 S1 107.6(3) . . ?
C9 C7 C8 110.7(3) . . ?
C9 C7 S1 109.5(3) . . ?
C10 C7 C8 110.2(3) . . ?
C10 C7 C9 110.7(3) . . ?
C10 C7 S1 108.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 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 C13 110.3(3) . . ?
C12 C11 S2 109.2(3) . . ?
C13 C11 S2 107.5(3) . . ?
C14 C11 C12 110.8(3) . . ?
C14 C11 C13 110.1(3) . . ?
C14 C11 S2 108.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 109.9(4) . . ?
C16 C15 S3 106.8(3) . . ?
C17 C15 C16 111.6(4) . . ?
C17 C15 C18 111.5(3) . . ?
C17 C15 S3 108.7(3) . . ?
C18 C15 S3 108.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N1 C3 111.4(3) . . ?
C1 N1 Co1 107.48(19) . . ?
C3 N1 Co1 106.36(19) . . ?
C5 N1 C1 112.4(3) . . ?
C5 N1 C3 112.3(3) . . ?
C5 N1 Co1 106.48(19) . . ?
C2 N2 S1 117.0(2) . . ?
C2 N2 Co1 112.5(2) . . ?
S1 N2 Co1 130.47(18) . . ?
C4 N3 S2 116.3(2) . . ?
C4 N3 Co1 111.6(2) . . ?
S2 N3 Co1 126.71(16) . . ?
C6 N4 S3 118.6(2) . . ?
C6 N4 Co1 110.7(2) . . ?
S3 N4 Co1 130.53(18) . . ?
H1C O1 H1D 106(4) . . ?
Co1 O1 H1C 95(3) . . ?
Co1 O1 H1D 102(3) . . ?
N2 S1 C7 109.47(16) . . ?
O2 S1 C7 105.22(18) . . ?
O2 S1 N2 112.35(17) . . ?
O2 S1 O3 116.06(19) . . ?
O3 S1 C7 104.99(17) . . ?
O3 S1 N2 108.31(17) . . ?
N3 S2 C11 108.41(16) . . ?
O4 S2 C11 105.09(17) . . ?
O4 S2 N3 111.55(16) . . ?
O5 S2 C11 105.88(17) . . ?
O5 S2 N3 108.76(15) . . ?
O5 S2 O4 116.67(17) . . ?
N4 S3 C15 109.53(17) . . ?
O6 S3 C15 106.27(19) . . ?
O6 S3 N4 111.88(17) . . ?
O6 S3 O7 115.97(18) . . ?
O7 S3 C15 103.82(18) . . ?
O7 S3 N4 108.90(16) . . ?
N2 Co1 N1 80.08(11) . . ?
N2 Co1 O1 97.16(12) . . ?
N3 Co1 N1 81.16(10) . . ?
N3 Co1 N2 119.17(11) . . ?
N3 Co1 N4 119.47(11) . . ?
N3 Co1 O1 101.67(11) . . ?
N4 Co1 N1 81.13(11) . . ?
N4 Co1 N2 113.82(11) . . ?
N4 Co1 O1 98.61(12) . . ?
O1 Co1 N1 176.80(11) . . ?
H1'A C1' H1'B 108.2 . . ?
C2' C1' H1'A 109.7 . . ?
C2' C1' H1'B 109.7 . . ?
N1' C1' H1'A 109.7 . . ?
N1' C1' H1'B 109.7 . . ?
N1' C1' C2' 110.0(3) . . ?
C1' C2' H2'A 110.0 . . ?
C1' C2' H2'B 110.0 . . ?
H2'A C2' H2'B 108.4 . . ?
N2' C2' C1' 108.6(3) . . ?
N2' C2' H2'A 110.0 . . ?
N2' C2' H2'B 110.0 . . ?
H3'A C3' H3'B 108.3 . . ?
C4' C3' H3'A 109.8 . . ?
C4' C3' H3'B 109.8 . . ?
N1' C3' H3'A 109.8 . . ?
N1' C3' H3'B 109.8 . . ?
N1' C3' C4' 109.2(3) . . ?
C3' C4' H4'A 110.0 . . ?
C3' C4' H4'B 110.0 . . ?
H4'A C4' H4'B 108.4 . . ?
N3' C4' C3' 108.5(3) . . ?
N3' C4' H4'A 110.0 . . ?
N3' C4' H4'B 110.0 . . ?
H5'A C5' H5'B 108.1 . . ?
C6' C5' H5'A 109.5 . . ?
C6' C5' H5'B 109.5 . . ?
N1' C5' H5'A 109.5 . . ?
N1' C5' H5'B 109.5 . . ?
N1' C5' C6' 110.6(3) . . ?
C5' C6' H6'A 109.8 . . ?
C5' C6' H6'B 109.8 . . ?
H6'A C6' H6'B 108.2 . . ?
N4' C6' C5' 109.4(3) . . ?
N4' C6' H6'A 109.8 . . ?
N4' C6' H6'B 109.8 . . ?
C8' C7' C9' 110.0(3) . . ?
C8' C7' S1' 107.6(2) . . ?
C9' C7' S1' 108.9(2) . . ?
C10' C7' C8' 110.4(3) . . ?
C10' C7' C9' 111.1(3) . . ?
C10' C7' S1' 108.8(2) . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7' C9' H9'A 109.5 . . ?
C7' C9' H9'B 109.5 . . ?
C7' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7' C10' H10D 109.5 . . ?
C7' C10' H10E 109.5 . . ?
C7' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12' C11' S2' 108.4(3) . . ?
C13' C11' C12' 111.2(3) . . ?
C13' C11' S2' 107.6(3) . . ?
C14' C11' C12' 110.9(3) . . ?
C14' C11' C13' 110.5(3) . . ?
C14' C11' S2' 108.1(2) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16' C15' S3' 107.2(2) . . ?
C17' C15' C16' 110.6(3) . . ?
C17' C15' S3' 108.7(2) . . ?
C18' C15' C16' 110.6(3) . . ?
C18' C15' C17' 110.6(3) . . ?
C18' C15' S3' 109.0(2) . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15' C18' H18D 109.5 . . ?
C15' C18' H18E 109.5 . . ?
C15' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C1' N1' C3' 111.6(3) . . ?
C1' N1' C5' 112.1(3) . . ?
C1' N1' Co1' 107.18(19) . . ?
C3' N1' C5' 112.2(3) . . ?
C3' N1' Co1' 106.9(2) . . ?
C5' N1' Co1' 106.6(2) . . ?
C2' N2' S1' 116.4(2) . . ?
C2' N2' Co1' 111.9(2) . . ?
S1' N2' Co1' 131.24(16) . . ?
C4' N3' S2' 117.0(2) . . ?
C4' N3' Co1' 111.5(2) . . ?
S2' N3' Co1' 125.64(15) . . ?
C6' N4' S3' 118.3(2) . . ?
C6' N4' Co1' 110.8(2) . . ?
S3' N4' Co1' 130.87(15) . . ?
H1'C O1' H1'D 112(3) . . ?
Co1' O1' H1'C 106(2) . . ?
Co1' O1' H1'D 98(3) . . ?
N2' S1' C7' 109.11(15) . . ?
O2' S1' C7' 105.51(15) . . ?
O2' S1' N2' 112.21(15) . . ?
O2' S1' O3' 115.69(15) . . ?
O3' S1' C7' 104.74(15) . . ?
O3' S1' N2' 109.09(14) . . ?
N3' S2' C11' 108.50(16) . . ?
O4' S2' C11' 105.13(16) . . ?
O4' S2' N3' 111.79(15) . . ?
O5' S2' C11' 105.73(16) . . ?
O5' S2' N3' 108.78(15) . . ?
O5' S2' O4' 116.43(16) . . ?
N4' S3' C15' 109.68(15) . . ?
O6' S3' C15' 105.47(15) . . ?
O6' S3' N4' 112.53(15) . . ?
O6' S3' O7' 115.75(15) . . ?
O7' S3' C15' 104.23(15) . . ?
O7' S3' N4' 108.70(14) . . ?
N2' Co1' N1' 80.56(10) . . ?
N2' Co1' O1' 97.22(10) . . ?
N3' Co1' N1' 80.69(11) . . ?
N3' Co1' N2' 118.30(11) . . ?
N3' Co1' N4' 120.52(11) . . ?
N3' Co1' O1' 102.03(10) . . ?
N4' Co1' N1' 81.45(10) . . ?
N4' Co1' N2' 113.81(11) . . ?
N4' Co1' O1' 97.85(10) . . ?
O1' Co1' N1' 177.12(10) . . ?
H1DA C1D H1DB 107.5 . . ?
C2D C1D H1DA 108.4 . . ?
C2D C1D H1DB 108.4 . . ?
C2D C1D N1D 115.3(3) . . ?
N1D C1D H1DA 108.4 . . ?
N1D C1D H1DB 108.4 . . ?
C1D C2D H2DA 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
C1D C2D C3D 111.4(3) . . ?
H2DA C2D H2DB 108.0 . . ?
C3D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
C2D C3D H3DA 108.9 . . ?
C2D C3D H3DB 108.9 . . ?
C2D C3D C4D 113.2(3) . . ?
H3DA C3D H3DB 107.8 . . ?
C4D C3D H3DA 108.9 . . ?
C4D C3D H3DB 108.9 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
H5DA C5D H5DB 107.5 . . ?
C6D C5D H5DA 108.4 . . ?
C6D C5D H5DB 108.4 . . ?
C6D C5D N1D 115.5(3) . . ?
N1D C5D H5DA 108.4 . . ?
N1D C5D H5DB 108.4 . . ?
C5D C6D H6DA 109.6 . . ?
C5D C6D H6DB 109.6 . . ?
C5D C6D C7D 110.2(3) . . ?
H6DA C6D H6DB 108.1 . . ?
C7D C6D H6DA 109.6 . . ?
C7D C6D H6DB 109.6 . . ?
C6D C7D H7DA 109.2 . . ?
C6D C7D H7DB 109.2 . . ?
H7DA C7D H7DB 107.9 . . ?
C8D C7D C6D 112.2(3) . . ?
C8D C7D H7DA 109.2 . . ?
C8D C7D H7DB 109.2 . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
H9DA C9D H9DB 107.5 . . ?
C10D C9D H9DA 108.5 . . ?
C10D C9D H9DB 108.5 . . ?
C10D C9D N1D 115.0(3) . . ?
N1D C9D H9DA 108.5 . . ?
N1D C9D H9DB 108.5 . . ?
C9D C10D H10G 109.4 . . ?
C9D C10D H10H 109.4 . . ?
H10G C10D H10H 108.0 . . ?
C11D C10D C9D 111.3(3) . . ?
C11D C10D H10G 109.4 . . ?
C11D C10D H10H 109.4 . . ?
C10D C11D H11A 109.0 . . ?
C10D C11D H11B 109.0 . . ?
H11A C11D H11B 107.8 . . ?
C12D C11D C10D 112.8(3) . . ?
C12D C11D H11A 109.0 . . ?
C12D C11D H11B 109.0 . . ?
C11D C12D H12G 109.5 . . ?
C11D C12D H12H 109.5 . . ?
C11D C12D H12I 109.5 . . ?
H12G C12D H12H 109.5 . . ?
H12G C12D H12I 109.5 . . ?
H12H C12D H12I 109.5 . . ?
H13G C13D H13H 107.4 . . ?
C14D C13D H13G 108.3 . . ?
C14D C13D H13H 108.3 . . ?
N1D C13D H13G 108.3 . . ?
N1D C13D H13H 108.3 . . ?
N1D C13D C14D 115.9(3) . . ?
C13D C14D H14G 109.4 . . ?
C13D C14D H14H 109.4 . . ?
H14G C14D H14H 108.0 . . ?
C15D C14D C13D 110.9(4) . . ?
C15D C14D H14G 109.4 . . ?
C15D C14D H14H 109.4 . . ?
C14D C15D H15D 107.8 . . ?
C14D C15D H15C 107.8 . . ?
C14D C15D H15B 108.1 . . ?
C14D C15D H15A 108.1 . . ?
C14D C15D C16D 117.9(6) . . ?
C14D C15D C16E 116.6(6) . . ?
H15D C15D H15C 107.2 . . ?
H15B C15D H15A 107.3 . . ?
C16D C15D H15D 107.8 . . ?
C16D C15D H15C 107.8 . . ?
C16E C15D H15B 108.1 . . ?
C16E C15D H15A 108.1 . . ?
C15D C16D H16G 109.5 . . ?
C15D C16D H16H 109.5 . . ?
C15D C16D H16I 109.5 . . ?
H16G C16D H16H 109.5 . . ?
H16G C16D H16I 109.5 . . ?
H16H C16D H16I 109.5 . . ?
C15D C16E H16J 109.5 . . ?
C15D C16E H16K 109.5 . . ?
C15D C16E H16L 109.5 . . ?
H16J C16E H16K 109.5 . . ?
H16J C16E H16L 109.5 . . ?
H16K C16E H16L 109.5 . . ?
C1D N1D C9D 108.9(2) . . ?
C5D N1D C1D 109.0(2) . . ?
C5D N1D C9D 110.3(2) . . ?
C13D N1D C1D 110.6(3) . . ?
C13D N1D C5D 108.8(3) . . ?
C13D N1D C9D 109.3(3) . . ?
H1CA C1C H1CB 107.3 . . ?
C2C C1C H1CA 108.1 . . ?
C2C C1C H1CB 108.1 . . ?
C2C C1C N1C 116.6(3) . . ?
N1C C1C H1CA 108.1 . . ?
N1C C1C H1CB 108.1 . . ?
C1C C2C H2CA 110.4 . . ?
C1C C2C H2CB 110.4 . . ?
C1C C2C C3C 106.7(4) . . ?
H2CA C2C H2CB 108.6 . . ?
C3C C2C H2CA 110.4 . . ?
C3C C2C H2CB 110.4 . . ?
C2C C3C H3CA 108.7 . . ?
C2C C3C H3CB 108.7 . . ?
H3CA C3C H3CB 107.6 . . ?
C4C C3C C2C 114.4(5) . . ?
C4C C3C H3CA 108.7 . . ?
C4C C3C H3CB 108.7 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
H5CA C5C H5CB 107.3 . . ?
C6C C5C H5CA 108.2 . . ?
C6C C5C H5CB 108.2 . . ?
N1C C5C H5CA 108.2 . . ?
N1C C5C H5CB 108.2 . . ?
N1C C5C C6C 116.4(3) . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 108.1 . . ?
C7C C6C C5C 110.5(3) . . ?
C7C C6C H6CA 109.5 . . ?
C7C C6C H6CB 109.5 . . ?
C6C C7C H7CA 108.1 . . ?
C6C C7C H7CB 108.1 . . ?
C6C C7C C8C 116.9(4) . . ?
H7CA C7C H7CB 107.3 . . ?
C8C C7C H7CA 108.1 . . ?
C8C C7C H7CB 108.1 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
H9CA C9C H9CB 107.4 . . ?
C10C C9C H9CA 108.4 . . ?
C10C C9C H9CB 108.4 . . ?
N1C C9C H9CA 108.4 . . ?
N1C C9C H9CB 108.4 . . ?
N1C C9C C10C 115.7(3) . . ?
C9C C10C H10I 109.7 . . ?
C9C C10C H10J 109.7 . . ?
C9C C10C C11C 109.8(4) . . ?
H10I C10C H10J 108.2 . . ?
C11C C10C H10I 109.7 . . ?
C11C C10C H10J 109.7 . . ?
C10C C11C H11C 108.7 . . ?
C10C C11C H11D 108.7 . . ?
H11C C11C H11D 107.6 . . ?
C12C C11C C10C 114.2(4) . . ?
C12C C11C H11C 108.7 . . ?
C12C C11C H11D 108.7 . . ?
C11C C12C H12J 109.5 . . ?
C11C C12C H12K 109.5 . . ?
C11C C12C H12L 109.5 . . ?
H12J C12C H12K 109.5 . . ?
H12J C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
H13I C13C H13J 107.4 . . ?
C14C C13C H13I 108.3 . . ?
C14C C13C H13J 108.3 . . ?
C14C C13C N1C 116.1(3) . . ?
N1C C13C H13I 108.3 . . ?
N1C C13C H13J 108.3 . . ?
C13C C14C H14I 110.0 . . ?
C13C C14C H14J 110.0 . . ?
C13C C14C C15C 108.5(4) . . ?
H14I C14C H14J 108.4 . . ?
C15C C14C H14I 110.0 . . ?
C15C C14C H14J 110.0 . . ?
C14C C15C H15E 108.2 . . ?
C14C C15C H15F 108.2 . . ?
H15E C15C H15F 107.3 . . ?
C16C C15C C14C 116.5(5) . . ?
C16C C15C H15E 108.2 . . ?
C16C C15C H15F 108.2 . . ?
C15C C16C H16M 109.5 . . ?
C15C C16C H16N 109.5 . . ?
C15C C16C H16O 109.5 . . ?
H16M C16C H16N 109.5 . . ?
H16M C16C H16O 109.5 . . ?
H16N C16C H16O 109.5 . . ?
C5C N1C C1C 111.0(3) . . ?
C5C N1C C13C 105.5(3) . . ?
C9C N1C C1C 105.6(3) . . ?
C9C N1C C5C 112.0(3) . . ?
C9C N1C C13C 111.4(3) . . ?
C13C N1C C1C 111.4(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1D O3 0.974(16) 1.771(16) 2.684(4) 155(4) .
O1' H1'C O3' 0.964(16) 1.796(16) 2.704(4) 156(4) .
O1' H1'D O7' 0.941(18) 1.82(2) 2.741(3) 165(4) .
C1D H1DB O2' 0.97 2.27 3.177(4) 155.0 2
C9D H9DA O4' 0.97 2.27 3.192(4) 157.4 .
C13D H13G O2 0.97 2.29 3.118(5) 143.3 .

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
C1 C2 N2 S1 -139.7(3) . . . . ?
C1 C2 N2 Co1 42.9(3) . . . . ?
C2 C1 N1 C3 151.4(3) . . . . ?
C2 C1 N1 C5 -81.5(3) . . . . ?
C2 C1 N1 Co1 35.3(3) . . . . ?
C2 N2 S1 C7 92.5(3) . . . . ?
C2 N2 S1 O2 -24.0(3) . . . . ?
C2 N2 S1 O3 -153.5(3) . . . . ?
C3 C4 N3 S2 -110.0(3) . . . . ?
C3 C4 N3 Co1 45.9(3) . . . . ?
C4 C3 N1 C1 -83.3(3) . . . . ?
C4 C3 N1 C5 149.6(3) . . . . ?
C4 C3 N1 Co1 33.5(3) . . . . ?
C4 N3 S2 C11 -93.6(3) . . . . ?
C4 N3 S2 O4 21.6(3) . . . . ?
C4 N3 S2 O5 151.7(2) . . . . ?
C5 C6 N4 S3 -137.3(3) . . . . ?
C5 C6 N4 Co1 46.8(3) . . . . ?
C6 C5 N1 C1 149.4(3) . . . . ?
C6 C5 N1 C3 -84.1(3) . . . . ?
C6 C5 N1 Co1 32.0(3) . . . . ?
C6 N4 S3 C15 92.6(3) . . . . ?
C6 N4 S3 O6 -24.9(3) . . . . ?
C6 N4 S3 O7 -154.4(3) . . . . ?
C8 C7 S1 N2 176.3(3) . . . . ?
C8 C7 S1 O2 -62.7(3) . . . . ?
C8 C7 S1 O3 60.3(3) . . . . ?
C9 C7 S1 N2 -63.3(3) . . . . ?
C9 C7 S1 O2 57.7(3) . . . . ?
C9 C7 S1 O3 -179.4(3) . . . . ?
C10 C7 S1 N2 57.4(3) . . . . ?
C10 C7 S1 O2 178.3(3) . . . . ?
C10 C7 S1 O3 -58.7(3) . . . . ?
C12 C11 S2 N3 54.0(3) . . . . ?
C12 C11 S2 O4 -65.4(3) . . . . ?
C12 C11 S2 O5 170.5(3) . . . . ?
C13 C11 S2 N3 173.6(3) . . . . ?
C13 C11 S2 O4 54.2(3) . . . . ?
C13 C11 S2 O5 -69.8(3) . . . . ?
C14 C11 S2 N3 -67.1(3) . . . . ?
C14 C11 S2 O4 173.5(3) . . . . ?
C14 C11 S2 O5 49.4(3) . . . . ?
C16 C15 S3 N4 179.2(3) . . . . ?
C16 C15 S3 O6 -59.7(4) . . . . ?
C16 C15 S3 O7 63.1(4) . . . . ?
C17 C15 S3 N4 58.6(3) . . . . ?
C17 C15 S3 O6 179.6(3) . . . . ?
C17 C15 S3 O7 -57.6(3) . . . . ?
C18 C15 S3 N4 -62.6(3) . . . . ?
C18 C15 S3 O6 58.5(3) . . . . ?
C18 C15 S3 O7 -178.8(3) . . . . ?
N1 C1 C2 N2 -51.8(4) . . . . ?
N1 C3 C4 N3 -52.8(4) . . . . ?
N1 C5 C6 N4 -52.7(4) . . . . ?
Co1 N2 S1 C7 -90.6(2) . . . . ?
Co1 N2 S1 O2 152.9(2) . . . . ?
Co1 N2 S1 O3 23.4(3) . . . . ?
Co1 N3 S2 C11 114.7(2) . . . . ?
Co1 N3 S2 O4 -130.1(2) . . . . ?
Co1 N3 S2 O5 0.0(3) . . . . ?
Co1 N4 S3 C15 -92.4(3) . . . . ?
Co1 N4 S3 O6 150.0(2) . . . . ?
Co1 N4 S3 O7 20.5(3) . . . . ?
C1' C2' N2' S1' -143.7(2) . . . . ?
C1' C2' N2' Co1' 43.1(3) . . . . ?
C2' C1' N1' C3' 151.7(3) . . . . ?
C2' C1' N1' C5' -81.5(3) . . . . ?
C2' C1' N1' Co1' 35.1(3) . . . . ?
C2' N2' S1' C7' 93.5(3) . . . . ?
C2' N2' S1' O2' -23.0(3) . . . . ?
C2' N2' S1' O3' -152.6(2) . . . . ?
C3' C4' N3' S2' -108.8(3) . . . . ?
C3' C4' N3' Co1' 45.8(3) . . . . ?
C4' C3' N1' C1' -82.4(3) . . . . ?
C4' C3' N1' C5' 151.0(3) . . . . ?
C4' C3' N1' Co1' 34.5(3) . . . . ?
C4' N3' S2' C11' -94.9(3) . . . . ?
C4' N3' S2' O4' 20.5(3) . . . . ?
C4' N3' S2' O5' 150.5(2) . . . . ?
C5' C6' N4' S3' -135.3(3) . . . . ?
C5' C6' N4' Co1' 45.2(3) . . . . ?
C6' C5' N1' C1' 147.6(3) . . . . ?
C6' C5' N1' C3' -86.0(3) . . . . ?
C6' C5' N1' Co1' 30.6(3) . . . . ?
C6' N4' S3' C15' 92.6(3) . . . . ?
C6' N4' S3' O6' -24.5(3) . . . . ?
C6' N4' S3' O7' -154.0(2) . . . . ?
C8' C7' S1' N2' 178.6(2) . . . . ?
C8' C7' S1' O2' -60.6(3) . . . . ?
C8' C7' S1' O3' 61.9(3) . . . . ?
C9' C7' S1' N2' -62.2(3) . . . . ?
C9' C7' S1' O2' 58.5(3) . . . . ?
C9' C7' S1' O3' -178.9(2) . . . . ?
C10' C7' S1' N2' 59.0(3) . . . . ?
C10' C7' S1' O2' 179.8(2) . . . . ?
C10' C7' S1' O3' -57.7(3) . . . . ?
C12' C11' S2' N3' 55.7(3) . . . . ?
C12' C11' S2' O4' -64.0(3) . . . . ?
C12' C11' S2' O5' 172.3(3) . . . . ?
C13' C11' S2' N3' 176.1(3) . . . . ?
C13' C11' S2' O4' 56.4(3) . . . . ?
C13' C11' S2' O5' -67.3(3) . . . . ?
C14' C11' S2' N3' -64.6(3) . . . . ?
C14' C11' S2' O4' 175.7(3) . . . . ?
C14' C11' S2' O5' 52.0(3) . . . . ?
C16' C15' S3' N4' -179.5(2) . . . . ?
C16' C15' S3' O6' -58.1(3) . . . . ?
C16' C15' S3' O7' 64.3(3) . . . . ?
C17' C15' S3' N4' 60.9(3) . . . . ?
C17' C15' S3' O6' -177.7(2) . . . . ?
C17' C15' S3' O7' -55.3(3) . . . . ?
C18' C15' S3' N4' -59.7(3) . . . . ?
C18' C15' S3' O6' 61.7(3) . . . . ?
C18' C15' S3' O7' -175.9(2) . . . . ?
N1' C1' C2' N2' -52.0(4) . . . . ?
N1' C3' C4' N3' -53.2(4) . . . . ?
N1' C5' C6' N4' -50.7(4) . . . . ?
Co1' N2' S1' C7' -95.0(2) . . . . ?
Co1' N2' S1' O2' 148.45(19) . . . . ?
Co1' N2' S1' O3' 18.9(3) . . . . ?
Co1' N3' S2' C11' 114.6(2) . . . . ?
Co1' N3' S2' O4' -129.97(19) . . . . ?
Co1' N3' S2' O5' 0.0(2) . . . . ?
Co1' N4' S3' C15' -88.1(2) . . . . ?
Co1' N4' S3' O6' 154.88(18) . . . . ?
Co1' N4' S3' O7' 25.3(2) . . . . ?
C1D C2D C3D C4D -176.4(4) . . . . ?
C2D C1D N1D C5D -171.9(3) . . . . ?
C2D C1D N1D C9D 67.7(4) . . . . ?
C2D C1D N1D C13D -52.4(4) . . . . ?
C5D C6D C7D C8D 169.8(3) . . . . ?
C6D C5D N1D C1D -70.8(4) . . . . ?
C6D C5D N1D C9D 48.7(4) . . . . ?
C6D C5D N1D C13D 168.6(3) . . . . ?
C9D C10D C11D C12D 170.9(3) . . . . ?
C10D C9D N1D C1D 168.4(3) . . . . ?
C10D C9D N1D C5D 48.9(4) . . . . ?
C10D C9D N1D C13D -70.7(4) . . . . ?
C13D C14D C15D C16D -76.1(7) . . . . ?
C13D C14D C15D C16E -179.8(6) . . . . ?
C14D C13D N1D C1D -59.9(4) . . . . ?
C14D C13D N1D C5D 59.8(4) . . . . ?
C14D C13D N1D C9D -179.7(3) . . . . ?
N1D C1D C2D C3D -173.6(3) . . . . ?
N1D C5D C6D C7D -166.5(3) . . . . ?
N1D C9D C10D C11D -171.6(3) . . . . ?
N1D C13D C14D C15D 176.6(3) . . . . ?
C1C C2C C3C C4C 176.3(5) . . . . ?
C2C C1C N1C C5C -63.1(4) . . . . ?
C2C C1C N1C C9C 175.3(4) . . . . ?
C2C C1C N1C C13C 54.2(4) . . . . ?
C5C C6C C7C C8C 178.8(4) . . . . ?
C6C C5C N1C C1C -64.4(4) . . . . ?
C6C C5C N1C C9C 53.4(4) . . . . ?
C6C C5C N1C C13C 174.8(3) . . . . ?
C9C C10C C11C C12C 178.5(4) . . . . ?
C10C C9C N1C C1C 177.2(3) . . . . ?
C10C C9C N1C C5C 56.3(4) . . . . ?
C10C C9C N1C C13C -61.7(4) . . . . ?
C13C C14C C15C C16C 175.4(5) . . . . ?
C14C C13C N1C C1C 57.9(4) . . . . ?
C14C C13C N1C C5C 178.4(4) . . . . ?
C14C C13C N1C C9C -59.8(5) . . . . ?
N1C C1C C2C C3C -178.7(4) . . . . ?
N1C C5C C6C C7C -177.0(3) . . . . ?
N1C C9C C10C C11C -177.1(3) . . . . ?
N1C C13C C14C C15C -176.4(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a loop'
_olex2_submission_original_sample_id CMW-02-139aq
_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_cmw04bucobus
_database_code_depnum_ccdc_archive 'CCDC 1434434'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_audit_creation_date             2015-10-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H39 Co N4 O6 S3, C14 H36 N1'
_chemical_formula_sum            'C34 H75 Co N5 O6 S3'
_chemical_formula_weight         805.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   19.505(2)
_cell_length_b                   11.3473(14)
_cell_length_c                   19.833(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.185(2)
_cell_angle_gamma                90
_cell_volume                     4333.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.175
_cell_measurement_theta_min      2.403
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.478
_exptl_crystal_size_min          0.236
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.199
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8299
_reflns_number_total             11684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         11684
_refine_ls_number_restraints     1142
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+17.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21A-C20A = C29A-C28A = C33A-C32A = C25A-C24A
 1.525 with sigma of 0.005
 C34A-C33A \\sim C26A-C25A \\sim C30A-C29A \\sim C22A-C21A
 with sigma of 0.005
 C25A-C24A \\sim C33A-C32A \\sim C29A-C28A \\sim C21A-C20A
 with sigma of 0.005
 C34A-C32A \\sim C22A-C20A \\sim C26A-C24A \\sim C30A-C28A
 with sigma of 0.005
 C22B-C20B \\sim C30B-C28B \\sim C26B-C24B \\sim C34B-C32B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N5B \\sim N5A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C19A \\sim C19B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C23B \\sim C23A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C27B \\sim C27A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C20A \\sim C20B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C24A \\sim C24B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C32A \\sim C32B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C28A \\sim C28B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C21B \\sim C21A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C25B \\sim C25A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C33B \\sim C33A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C29B \\sim C29A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C22A \\sim C22B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C26A \\sim C26B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C34B \\sim C34A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C30A \\sim C30B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C31B \\sim C31A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N4B \\sim N4A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
S1B \\sim S1A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O1B \\sim O1A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O2B \\sim O2A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C7B \\sim C7A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C6B \\sim C6A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C8B \\sim C8A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C9B \\sim C9A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C10B \\sim C10A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C5B \\sim C5A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N2B \\sim N2A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C2B \\sim C2A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C3B \\sim C3A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C1B \\sim C1A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C4B \\sim C4A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N1B \\sim N1A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N3B \\sim N3A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
S3B \\sim S3A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
S2B \\sim S2A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O5B \\sim O5A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O6B \\sim O6A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C15B \\sim C15A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O3B \\sim O3A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O4B \\sim O4A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C11B \\sim C11A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C16B \\sim C16A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C17B \\sim C17A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C18B \\sim C18A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C12B \\sim C12A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C13B \\sim C13A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C14A \\sim C14B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(S3A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(N2A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(N3B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N1A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(S3B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O5A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C5B) = Uanis(C5A)
Uanis(N2B) = Uanis(N2A)
Uanis(N1A) = Uanis(N1B)
Uanis(N4A) = Uanis(N4B)
Uanis(N3A) = Uanis(N3B)
Uanis(O3B) = Uanis(O3A)
Uanis(O4A) = Uanis(O4B)
Uanis(S2B) = Uanis(S2A)
Uanis(C7B) = Uanis(C7A)
4. Rigid body (RIGU) restrains
 C21A, C19A, C20A, C23A, C24A, C25A, C22A, C26A, C28A, C29A, C30A, C31A, C32A,
 C33A, C34A, C27A, N5A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C25B, C21B, C29B, C33B, C23B, C27B, C31B, C20B, N5B, C22B, C24B, C26B, C28B,
 C30B, C32B, C34B, C19B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
 C15A, C16A, C17A, C18A, N1A, N2A, N3A, N4A, O1A, O2A, O3A, O4A, O5A, O6A, S1A,
 S2A, S3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B,
 C15B, C16B, C17B, C18B, N1B, N2B, N3B, N4B, O1B, O2B, O3B, O4B, O5B, O6B, S1B,
 S2B, S3B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A, C17A, C18A, N1A, N2A, N3A, N4A, O1A, O2A, O3A, O4A, O5A, O6A, S1A,
S2A, S3A} sigma for 1-2: 0.002, 1-3: 0.004
as
{C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B,
C15B, C16B, C17B, C18B, N1B, N2B, N3B, N4B, O1B, O2B, O3B, O4B, O5B, O6B, S1B,
S2B, S3B}
{C25A, C21A, C29A, C33A, C23A, C27A, C31A, C20A, N5A, C22A, C24A, C26A, C28A,
C30A, C32A, C34A, C19A} sigma for 1-2: 0.002, 1-3: 0.004
as
{C25B, C21B, C29B, C33B, C23B, C27B, C31B, C20B, N5B, C22B, C24B, C26B, C28B,
C30B, C32B, C34B, C19B}
6. Others
 Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(C29B)=
 Sof(H29A)=Sof(H29B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(C27B)=Sof(H27A)=
 Sof(H27B)=Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(N5B)=
 Sof(C22B)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24B)=Sof(H24A)=Sof(H24B)=
 Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28B)=Sof(H28A)=Sof(H28B)=
 Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32B)=Sof(H32A)=Sof(H32B)=
 Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C19B)=Sof(H19A)=Sof(H19B)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C23A)=Sof(H23C)=
 Sof(H23D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(N5A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=
 Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=
 Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13B)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15B)=
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(N1B)=Sof(N2B)=Sof(N3B)=
 Sof(N4B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(S1B)=
 Sof(S2B)=Sof(S3B)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(N4A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S1A)=
 Sof(S2A)=Sof(S3A)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,
 H5BB), C6B(H6BA,H6BB), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C25B(H25A,H25B), C21B(H21A,
 H21B), C29B(H29A,H29B), C33B(H33A,H33B), C23B(H23A,H23B), C27B(H27A,H27B),
 C31B(H31A,H31B), C20B(H20A,H20B), C24B(H24A,H24B), C28B(H28A,H28B), C32B(H32A,
 H32B), C19B(H19A,H19B), C25A(H25C,H25D), C21A(H21C,H21D), C29A(H29C,H29D),
 C33A(H33C,H33D), C23A(H23C,H23D), C27A(H27C,H27D), C31A(H31C,H31D), C20A(H20C,
 H20D), C24A(H24C,H24D), C28A(H28C,H28D), C32A(H32C,H32D), C19A(H19C,H19D)
7.b Idealised Me refined as rotating group:
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10A,H10B,H10C), C12B(H12A,
 H12B,H12C), C13B(H13A,H13B,H13C), C14B(H14A,H14B,H14C), C16B(H16A,H16B,H16C),
 C17B(H17A,H17B,H17C), C18B(H18A,H18B,H18C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F),
 C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C18A(H18D,
 H18E,H18F), C22B(H22A,H22B,H22C), C26B(H26A,H26B,H26C), C30B(H30A,H30B,H30C),
 C34B(H34A,H34B,H34C), C22A(H22D,H22E,H22F), C26A(H26D,H26E,H26F), C30A(H30D,
 H30E,H30F), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1B C 0.9408(3) 0.3687(6) 0.4595(3) 0.0358(15) Uani 0.686(5) 1 d D U P A -2
H1BA H 0.9639 0.4289 0.4914 0.043 Uiso 0.686(5) 1 calc R . P A -2
H1BB H 0.9750 0.3385 0.4318 0.043 Uiso 0.686(5) 1 calc R . P A -2
C2B C 0.9146(3) 0.2693(5) 0.4989(3) 0.0349(13) Uani 0.686(5) 1 d D U P A -2
H2BA H 0.9020 0.2012 0.4682 0.042 Uiso 0.686(5) 1 calc R . P A -2
H2BB H 0.9517 0.2439 0.5361 0.042 Uiso 0.686(5) 1 calc R . P A -2
C3B C 0.8039(3) 0.2114(5) 0.5367(3) 0.0329(13) Uani 0.686(5) 1 d D U P A -2
H3BA H 0.7747 0.2344 0.5710 0.039 Uiso 0.686(5) 1 calc R . P A -2
H3BB H 0.8303 0.1398 0.5536 0.039 Uiso 0.686(5) 1 calc R . P A -2
C4B C 0.7575(4) 0.1840(5) 0.4687(3) 0.0403(15) Uani 0.686(5) 1 d D U P A -2
H4BA H 0.7846 0.1433 0.4375 0.048 Uiso 0.686(5) 1 calc R . P A -2
H4BB H 0.7186 0.1322 0.4763 0.048 Uiso 0.686(5) 1 calc R . P A -2
C5B C 0.8730(3) 0.3741(5) 0.5930(2) 0.0239(10) Uani 0.686(5) 1 d D U P A -2
H5BA H 0.9167 0.4177 0.5915 0.029 Uiso 0.686(5) 1 calc R . P A -2
H5BB H 0.8809 0.3188 0.6321 0.029 Uiso 0.686(5) 1 calc R . P A -2
C6B C 0.8160(3) 0.4594(5) 0.6022(2) 0.0249(11) Uani 0.686(5) 1 d D U P A -2
H6BA H 0.7753 0.4162 0.6136 0.030 Uiso 0.686(5) 1 calc R . P A -2
H6BB H 0.8324 0.5149 0.6399 0.030 Uiso 0.686(5) 1 calc R . P A -2
C7B C 0.8428(3) 0.7551(4) 0.5446(3) 0.0253(8) Uani 0.686(5) 1 d D U P A -2
C8B C 0.8823(4) 0.7311(7) 0.4855(4) 0.0271(17) Uani 0.686(5) 1 d D U P A -2
H8BA H 0.8500 0.7338 0.4423 0.041 Uiso 0.686(5) 1 calc GR . P A -2
H8BB H 0.9038 0.6529 0.4912 0.041 Uiso 0.686(5) 1 calc GR . P A -2
H8BC H 0.9184 0.7910 0.4852 0.041 Uiso 0.686(5) 1 calc GR . P A -2
C9B C 0.8142(4) 0.8808(5) 0.5410(5) 0.0347(16) Uani 0.686(5) 1 d D U P A -2
H9BA H 0.8529 0.9370 0.5451 0.052 Uiso 0.686(5) 1 calc GR . P A -2
H9BB H 0.7878 0.8934 0.5785 0.052 Uiso 0.686(5) 1 calc GR . P A -2
H9BC H 0.7838 0.8926 0.4973 0.052 Uiso 0.686(5) 1 calc GR . P A -2
C10B C 0.8902(4) 0.7359(7) 0.6129(4) 0.0294(15) Uani 0.686(5) 1 d D U P A -2
H10A H 0.9089 0.6556 0.6147 0.044 Uiso 0.686(5) 1 calc GR . P A -2
H10B H 0.8635 0.7472 0.6503 0.044 Uiso 0.686(5) 1 calc GR . P A -2
H10C H 0.9286 0.7926 0.6175 0.044 Uiso 0.686(5) 1 calc GR . P A -2
C11B C 0.5902(3) 0.3361(7) 0.4296(4) 0.0413(13) Uani 0.686(5) 1 d D U P A -2
C12B C 0.5231(3) 0.3208(10) 0.3784(5) 0.056(2) Uani 0.686(5) 1 d D U P A -2
H12A H 0.4831 0.3393 0.4007 0.083 Uiso 0.686(5) 1 calc GR . P A -2
H12B H 0.5196 0.2392 0.3620 0.083 Uiso 0.686(5) 1 calc GR . P A -2
H12C H 0.5237 0.3742 0.3396 0.083 Uiso 0.686(5) 1 calc GR . P A -2
C13B C 0.5995(4) 0.4625(8) 0.4536(6) 0.0543(19) Uani 0.686(5) 1 d D U P A -2
H13A H 0.5989 0.5145 0.4141 0.081 Uiso 0.686(5) 1 calc GR . P A -2
H13B H 0.6441 0.4707 0.4841 0.081 Uiso 0.686(5) 1 calc GR . P A -2
H13C H 0.5617 0.4842 0.4783 0.081 Uiso 0.686(5) 1 calc GR . P A -2
C14B C 0.5905(5) 0.2527(10) 0.4906(4) 0.0533(19) Uani 0.686(5) 1 d D U P A -2
H14A H 0.5518 0.2726 0.5145 0.080 Uiso 0.686(5) 1 calc GR . P A -2
H14B H 0.6344 0.2609 0.5220 0.080 Uiso 0.686(5) 1 calc GR . P A -2
H14C H 0.5854 0.1712 0.4742 0.080 Uiso 0.686(5) 1 calc GR . P A -2
C15B C 0.8858(4) 0.3991(6) 0.2763(2) 0.0249(10) Uani 0.686(5) 1 d D U P A -2
C16B C 0.8191(6) 0.3260(9) 0.2715(4) 0.0315(18) Uani 0.686(5) 1 d D U P A -2
H16A H 0.8129 0.2793 0.2294 0.047 Uiso 0.686(5) 1 calc GR . P A -2
H16B H 0.7793 0.3787 0.2711 0.047 Uiso 0.686(5) 1 calc GR . P A -2
H16C H 0.8225 0.2731 0.3110 0.047 Uiso 0.686(5) 1 calc GR . P A -2
C17B C 0.9497(6) 0.3206(9) 0.2844(4) 0.0331(17) Uani 0.686(5) 1 d D U P A -2
H17A H 0.9511 0.2719 0.3254 0.050 Uiso 0.686(5) 1 calc GR . P A -2
H17B H 0.9915 0.3696 0.2887 0.050 Uiso 0.686(5) 1 calc GR . P A -2
H17C H 0.9475 0.2696 0.2442 0.050 Uiso 0.686(5) 1 calc GR . P A -2
C18B C 0.8840(6) 0.4787(8) 0.2139(3) 0.0329(17) Uani 0.686(5) 1 d D U P A -2
H18A H 0.8828 0.4300 0.1729 0.049 Uiso 0.686(5) 1 calc GR . P A -2
H18B H 0.9255 0.5286 0.2198 0.049 Uiso 0.686(5) 1 calc GR . P A -2
H18C H 0.8424 0.5285 0.2090 0.049 Uiso 0.686(5) 1 calc GR . P A -2
N1B N 0.8810(2) 0.4209(5) 0.4147(2) 0.0245(7) Uani 0.686(5) 1 d D U P A -2
N2B N 0.8528(2) 0.3076(3) 0.52849(18) 0.0247(6) Uani 0.686(5) 1 d D U P A -2
N3B N 0.7307(2) 0.2958(4) 0.4390(2) 0.0293(9) Uani 0.686(5) 1 d D U P A -2
N4B N 0.7968(3) 0.5244(4) 0.5377(2) 0.0238(8) Uani 0.686(5) 1 d D U P A -2
O1B O 0.7293(3) 0.6769(5) 0.4707(3) 0.0300(13) Uani 0.686(5) 1 d D U P A -2
O2B O 0.7356(3) 0.6795(5) 0.5965(3) 0.0329(14) Uani 0.686(5) 1 d D U P A -2
O3B O 0.6651(3) 0.3897(6) 0.3367(3) 0.0396(10) Uani 0.686(5) 1 d D U P A -2
O4B O 0.6463(3) 0.1784(5) 0.3581(3) 0.0406(11) Uani 0.686(5) 1 d D U P A -2
O5B O 0.8311(4) 0.5730(5) 0.3357(3) 0.0310(13) Uani 0.686(5) 1 d D U P A -2
O6B O 0.9590(3) 0.5513(7) 0.3577(3) 0.0364(14) Uani 0.686(5) 1 d D U P A -2
S1B S 0.76925(19) 0.6555(2) 0.5375(2) 0.0241(6) Uani 0.686(5) 1 d D U P A -2
S2B S 0.66149(15) 0.2960(4) 0.38510(15) 0.0314(3) Uani 0.686(5) 1 d D U P A -2
S3B S 0.8911(2) 0.4965(3) 0.35016(15) 0.0246(6) Uani 0.686(5) 1 d D U P A -2
C1A C 0.9299(6) 0.3193(10) 0.4430(5) 0.032(2) Uani 0.314(5) 1 d D U P A -1
H1AA H 0.9767 0.3443 0.4355 0.039 Uiso 0.314(5) 1 calc R . P A -1
H1AB H 0.9201 0.2409 0.4217 0.039 Uiso 0.314(5) 1 calc R . P A -1
C2A C 0.9274(4) 0.3122(10) 0.5184(4) 0.0296(17) Uani 0.314(5) 1 d D U P A -1
H2AA H 0.9522 0.2407 0.5375 0.036 Uiso 0.314(5) 1 calc R . P A -1
H2AB H 0.9511 0.3817 0.5416 0.036 Uiso 0.314(5) 1 calc R . P A -1
C3A C 0.8195(5) 0.1943(6) 0.5163(5) 0.0323(18) Uani 0.314(5) 1 d D U P A -1
H3AA H 0.8308 0.1415 0.5563 0.039 Uiso 0.314(5) 1 calc R . P A -1
H3AB H 0.8366 0.1568 0.4771 0.039 Uiso 0.314(5) 1 calc R . P A -1
C4A C 0.7406(5) 0.2100(10) 0.4996(5) 0.0374(19) Uani 0.314(5) 1 d D U P A -1
H4AA H 0.7188 0.1370 0.4789 0.045 Uiso 0.314(5) 1 calc R . P A -1
H4AB H 0.7213 0.2269 0.5418 0.045 Uiso 0.314(5) 1 calc R . P A -1
C5A C 0.8477(5) 0.3535(7) 0.6001(3) 0.0239(10) Uani 0.314(5) 1 d D U P A -1
H5AA H 0.8840 0.3180 0.6347 0.029 Uiso 0.314(5) 1 calc R . P A -1
H5AB H 0.8018 0.3312 0.6113 0.029 Uiso 0.314(5) 1 calc R . P A -1
C6A C 0.8551(6) 0.4856(7) 0.6014(4) 0.0256(17) Uani 0.314(5) 1 d D U P A -1
H6AA H 0.8401 0.5179 0.6431 0.031 Uiso 0.314(5) 1 calc R . P A -1
H6AB H 0.9042 0.5078 0.6016 0.031 Uiso 0.314(5) 1 calc R . P A -1
C7A C 0.8383(6) 0.7724(7) 0.5392(6) 0.0253(8) Uani 0.314(5) 1 d D U P A -1
C8A C 0.8752(9) 0.7489(16) 0.4783(8) 0.026(3) Uani 0.314(5) 1 d D U P A -1
H8AA H 0.8428 0.7616 0.4358 0.039 Uiso 0.314(5) 1 calc GR . P A -1
H8AB H 0.8919 0.6673 0.4800 0.039 Uiso 0.314(5) 1 calc GR . P A -1
H8AC H 0.9147 0.8028 0.4799 0.039 Uiso 0.314(5) 1 calc GR . P A -1
C9A C 0.7994(9) 0.8898(7) 0.5309(10) 0.034(3) Uani 0.314(5) 1 d D U P A -1
H9AA H 0.8324 0.9538 0.5273 0.051 Uiso 0.314(5) 1 calc GR . P A -1
H9AB H 0.7763 0.9033 0.5707 0.051 Uiso 0.314(5) 1 calc GR . P A -1
H9AC H 0.7646 0.8876 0.4895 0.051 Uiso 0.314(5) 1 calc GR . P A -1
C10A C 0.8906(7) 0.7732(13) 0.6054(8) 0.029(3) Uani 0.314(5) 1 d D U P A -1
H10D H 0.9155 0.6979 0.6105 0.044 Uiso 0.314(5) 1 calc GR . P A -1
H10E H 0.8660 0.7848 0.6443 0.044 Uiso 0.314(5) 1 calc GR . P A -1
H10F H 0.9239 0.8375 0.6040 0.044 Uiso 0.314(5) 1 calc GR . P A -1
C11A C 0.5860(4) 0.3524(12) 0.4193(6) 0.0419(17) Uani 0.314(5) 1 d D U P A -1
C12A C 0.5287(5) 0.355(2) 0.3565(8) 0.050(3) Uani 0.314(5) 1 d D U P A -1
H12D H 0.4849 0.3798 0.3705 0.075 Uiso 0.314(5) 1 calc GR . P A -1
H12E H 0.5233 0.2767 0.3360 0.075 Uiso 0.314(5) 1 calc GR . P A -1
H12F H 0.5415 0.4115 0.3231 0.075 Uiso 0.314(5) 1 calc GR . P A -1
C13A C 0.6004(8) 0.4743(13) 0.4490(12) 0.052(3) Uani 0.314(5) 1 d D U P A -1
H13D H 0.6189 0.5243 0.4158 0.078 Uiso 0.314(5) 1 calc GR . P A -1
H13E H 0.6345 0.4690 0.4909 0.078 Uiso 0.314(5) 1 calc GR . P A -1
H13F H 0.5572 0.5086 0.4595 0.078 Uiso 0.314(5) 1 calc GR . P A -1
C14A C 0.5659(8) 0.2678(18) 0.4733(8) 0.047(3) Uani 0.314(5) 1 d D U P A -1
H14D H 0.5251 0.2986 0.4907 0.071 Uiso 0.314(5) 1 calc GR . P A -1
H14E H 0.6048 0.2605 0.5111 0.071 Uiso 0.314(5) 1 calc GR . P A -1
H14F H 0.5550 0.1902 0.4527 0.071 Uiso 0.314(5) 1 calc GR . P A -1
C15A C 0.8862(8) 0.4156(11) 0.2734(4) 0.0257(16) Uani 0.314(5) 1 d D U P A -1
C16A C 0.8184(11) 0.3447(18) 0.2633(8) 0.028(3) Uani 0.314(5) 1 d D U P A -1
H16D H 0.8100 0.3121 0.2169 0.042 Uiso 0.314(5) 1 calc GR . P A -1
H16E H 0.7798 0.3963 0.2699 0.042 Uiso 0.314(5) 1 calc GR . P A -1
H16F H 0.8222 0.2802 0.2965 0.042 Uiso 0.314(5) 1 calc GR . P A -1
C17A C 0.9488(12) 0.3358(18) 0.2740(8) 0.030(3) Uani 0.314(5) 1 d D U P A -1
H17D H 0.9499 0.2771 0.3104 0.045 Uiso 0.314(5) 1 calc GR . P A -1
H17E H 0.9913 0.3831 0.2820 0.045 Uiso 0.314(5) 1 calc GR . P A -1
H17F H 0.9455 0.2957 0.2298 0.045 Uiso 0.314(5) 1 calc GR . P A -1
C18A C 0.8849(12) 0.5101(16) 0.2184(5) 0.030(3) Uani 0.314(5) 1 d D U P A -1
H18D H 0.8830 0.4723 0.1737 0.045 Uiso 0.314(5) 1 calc GR . P A -1
H18E H 0.9270 0.5583 0.2281 0.045 Uiso 0.314(5) 1 calc GR . P A -1
H18F H 0.8440 0.5603 0.2180 0.045 Uiso 0.314(5) 1 calc GR . P A -1
N1A N 0.8776(4) 0.4051(9) 0.4116(3) 0.0245(7) Uani 0.314(5) 1 d D U P A -1
N2A N 0.8546(3) 0.3084(5) 0.5314(3) 0.0247(6) Uani 0.314(5) 1 d D U P A -1
N3A N 0.7264(3) 0.3079(7) 0.4517(5) 0.0293(9) Uani 0.314(5) 1 d D U P A -1
N4A N 0.8112(5) 0.5334(5) 0.5401(4) 0.0238(8) Uani 0.314(5) 1 d D U P A -1
O1A O 0.7250(6) 0.6685(9) 0.4806(6) 0.027(2) Uani 0.314(5) 1 d D U P A -1
O2A O 0.7487(7) 0.6743(10) 0.6070(6) 0.030(2) Uani 0.314(5) 1 d D U P A -1
O3A O 0.6759(6) 0.3759(14) 0.3366(5) 0.0396(10) Uani 0.314(5) 1 d D U P A -1
O4A O 0.6505(6) 0.1740(10) 0.3726(7) 0.0406(11) Uani 0.314(5) 1 d D U P A -1
O5A O 0.8383(8) 0.5795(10) 0.3457(6) 0.029(2) Uani 0.314(5) 1 d D U P A -1
O6A O 0.9644(7) 0.5377(14) 0.3685(6) 0.033(2) Uani 0.314(5) 1 d D U P A -1
S1A S 0.7745(4) 0.6573(5) 0.5428(4) 0.0247(12) Uani 0.314(5) 1 d D U P A -1
S2A S 0.6639(3) 0.2968(8) 0.3904(3) 0.0314(3) Uani 0.314(5) 1 d D U P A -1
S3A S 0.8938(5) 0.4935(7) 0.3548(3) 0.0246(12) Uani 0.314(5) 1 d D U P A -1
Co1 Co 0.79775(3) 0.42718(5) 0.45769(2) 0.02075(14) Uani 1 1 d . . . . .
C25B C 0.5785(7) 0.7943(9) 0.4189(5) 0.085(2) Uani 0.596(4) 1 d D U P B -2
H25A H 0.5353 0.7521 0.4243 0.102 Uiso 0.596(4) 1 calc R . P B -2
H25B H 0.6168 0.7612 0.4522 0.102 Uiso 0.596(4) 1 calc R . P B -2
C21B C 0.8854(3) 0.8915(13) 0.3199(10) 0.033(3) Uani 0.596(4) 1 d D U P B -2
H21A H 0.8961 0.8104 0.3369 0.039 Uiso 0.596(4) 1 calc R . P B -2
H21B H 0.8942 0.8954 0.2721 0.039 Uiso 0.596(4) 1 calc R . P B -2
C29B C 0.6240(5) 0.5503(9) 0.1777(7) 0.068(3) Uani 0.596(4) 1 d D U P B -2
H29A H 0.5905 0.5123 0.2033 0.082 Uiso 0.596(4) 1 calc R . P B -2
H29B H 0.5975 0.6011 0.1422 0.082 Uiso 0.596(4) 1 calc R . P B -2
C33B C 0.6540(5) 1.1488(6) 0.1897(6) 0.047(2) Uani 0.404(4) 1 d D U P B -2
H33A H 0.6778 1.1890 0.2312 0.056 Uiso 0.404(4) 1 calc R . P B -2
H33B H 0.6709 1.1841 0.1497 0.056 Uiso 0.404(4) 1 calc R . P B -2
C23B C 0.6703(4) 0.8008(8) 0.3440(3) 0.0368(15) Uani 0.596(4) 1 d D U P B -2
H23A H 0.6976 0.7289 0.3583 0.044 Uiso 0.596(4) 1 calc R . P B -2
H23B H 0.6863 0.8634 0.3776 0.044 Uiso 0.596(4) 1 calc R . P B -2
C27B C 0.6514(4) 0.7542(6) 0.2190(3) 0.0340(13) Uani 0.596(4) 1 d D U P B -2
H27A H 0.6005 0.7578 0.2181 0.041 Uiso 0.596(4) 1 calc R . P B -2
H27B H 0.6607 0.7828 0.1742 0.041 Uiso 0.596(4) 1 calc R . P B -2
C31B C 0.6574(4) 0.9615(6) 0.2582(3) 0.0325(13) Uani 0.596(4) 1 d D U P B -2
H31A H 0.6064 0.9584 0.2561 0.039 Uiso 0.596(4) 1 calc R . P B -2
H31B H 0.6761 1.0135 0.2969 0.039 Uiso 0.596(4) 1 calc R . P B -2
C20B C 0.8091(3) 0.918(2) 0.3215(16) 0.0345(17) Uani 0.596(4) 1 d D U P B -2
H20A H 0.7992 0.9094 0.3687 0.041 Uiso 0.596(4) 1 calc R . P B -2
H20B H 0.7984 1.0001 0.3066 0.041 Uiso 0.596(4) 1 calc R . P B -2
N5B N 0.6859(2) 0.8391(5) 0.2741(2) 0.0282(10) Uani 0.596(4) 1 d D U P B -2
C22B C 0.9322(5) 0.9762(17) 0.3624(12) 0.046(4) Uani 0.596(4) 1 d D U P B -2
H22A H 0.9228 1.0563 0.3447 0.069 Uiso 0.596(4) 1 calc GR . P B -2
H22B H 0.9807 0.9557 0.3607 0.069 Uiso 0.596(4) 1 calc GR . P B -2
H22C H 0.9238 0.9725 0.4098 0.069 Uiso 0.596(4) 1 calc GR . P B -2
C24B C 0.5940(4) 0.7755(9) 0.3463(4) 0.0550(19) Uani 0.596(4) 1 d D U P B -2
H24A H 0.5829 0.6933 0.3319 0.066 Uiso 0.596(4) 1 calc R . P B -2
H24B H 0.5645 0.8287 0.3143 0.066 Uiso 0.596(4) 1 calc R . P B -2
C26B C 0.5705(7) 0.9218(9) 0.4332(5) 0.076(3) Uani 0.596(4) 1 d D U P B -2
H26A H 0.5533 0.9632 0.3905 0.113 Uiso 0.596(4) 1 calc GR . P B -2
H26B H 0.6155 0.9546 0.4536 0.113 Uiso 0.596(4) 1 calc GR . P B -2
H26C H 0.5372 0.9315 0.4650 0.113 Uiso 0.596(4) 1 calc GR . P B -2
C28B C 0.6735(5) 0.6268(7) 0.2264(6) 0.050(2) Uani 0.596(4) 1 d D U P B -2
H28A H 0.6734 0.6006 0.2740 0.060 Uiso 0.596(4) 1 calc R . P B -2
H28B H 0.7213 0.6184 0.2161 0.060 Uiso 0.596(4) 1 calc R . P B -2
C30B C 0.6602(7) 0.4584(14) 0.1442(9) 0.101(4) Uani 0.596(4) 1 d D U P B -2
H30A H 0.6919 0.4956 0.1169 0.151 Uiso 0.596(4) 1 calc GR . P B -2
H30B H 0.6260 0.4106 0.1145 0.151 Uiso 0.596(4) 1 calc GR . P B -2
H30C H 0.6868 0.4079 0.1791 0.151 Uiso 0.596(4) 1 calc GR . P B -2
C32B C 0.6724(5) 1.0176(6) 0.1936(4) 0.0450(17) Uani 0.596(4) 1 d D U P B -2
H32A H 0.6455 0.9765 0.1540 0.054 Uiso 0.596(4) 1 calc R . P B -2
H32B H 0.7223 1.0081 0.1909 0.054 Uiso 0.596(4) 1 calc R . P B -2
C34B C 0.5781(6) 1.1682(13) 0.1835(9) 0.063(3) Uani 0.596(4) 1 d D U P B -2
H34A H 0.5536 1.1122 0.1505 0.095 Uiso 0.596(4) 1 calc GR . P B -2
H34B H 0.5670 1.2488 0.1679 0.095 Uiso 0.596(4) 1 calc GR . P B -2
H34C H 0.5637 1.1562 0.2281 0.095 Uiso 0.596(4) 1 calc GR . P B -2
C19B C 0.7642(3) 0.8329(7) 0.2743(4) 0.0275(13) Uani 0.596(4) 1 d D U P B -2
H19A H 0.7799 0.7517 0.2869 0.033 Uiso 0.596(4) 1 calc R . P B -2
H19B H 0.7729 0.8470 0.2271 0.033 Uiso 0.596(4) 1 calc R . P B -2
C25A C 0.5766(9) 0.7982(13) 0.4167(7) 0.086(2) Uani 0.404(4) 1 d D U P B -1
H25C H 0.5280 0.7695 0.4089 0.104 Uiso 0.404(4) 1 calc R . P B -1
H25D H 0.6076 0.7288 0.4230 0.104 Uiso 0.404(4) 1 calc R . P B -1
C21A C 0.8800(4) 0.909(2) 0.3108(16) 0.033(3) Uani 0.404(4) 1 d D U P B -1
H21C H 0.8959 0.8282 0.3243 0.039 Uiso 0.404(4) 1 calc R . P B -1
H21D H 0.8847 0.9202 0.2623 0.039 Uiso 0.404(4) 1 calc R . P B -1
C29A C 0.6328(9) 0.5247(12) 0.1903(9) 0.062(3) Uani 0.404(4) 1 d D U P B -1
H29C H 0.6428 0.4658 0.2274 0.074 Uiso 0.404(4) 1 calc R . P B -1
H29D H 0.5835 0.5483 0.1869 0.074 Uiso 0.404(4) 1 calc R . P B -1
C33A C 0.6293(5) 1.1019(8) 0.1711(5) 0.060(2) Uani 0.596(4) 1 d D U P B -1
H33C H 0.6573 1.1706 0.1612 0.073 Uiso 0.596(4) 1 calc R . P B -1
H33D H 0.6184 1.0547 0.1287 0.073 Uiso 0.596(4) 1 calc R . P B -1
C23A C 0.6676(5) 0.8660(11) 0.3497(4) 0.0367(17) Uani 0.404(4) 1 d D U P B -1
H23C H 0.6916 0.8148 0.3865 0.044 Uiso 0.404(4) 1 calc R . P B -1
H23D H 0.6866 0.9466 0.3577 0.044 Uiso 0.404(4) 1 calc R . P B -1
C27A C 0.6571(5) 0.6958(7) 0.2685(4) 0.0351(15) Uani 0.404(4) 1 d D U P B -1
H27C H 0.6727 0.6488 0.3101 0.042 Uiso 0.404(4) 1 calc R . P B -1
H27D H 0.6057 0.6983 0.2617 0.042 Uiso 0.404(4) 1 calc R . P B -1
C31A C 0.6494(5) 0.9003(7) 0.2244(4) 0.0330(16) Uani 0.404(4) 1 d D U P B -1
H31C H 0.6576 0.8664 0.1804 0.040 Uiso 0.404(4) 1 calc R . P B -1
H31D H 0.5987 0.8980 0.2247 0.040 Uiso 0.404(4) 1 calc R . P B -1
C20A C 0.8038(5) 0.922(3) 0.319(2) 0.0343(19) Uani 0.404(4) 1 d D U P B -1
H20C H 0.7995 0.9242 0.3677 0.041 Uiso 0.404(4) 1 calc R . P B -1
H20D H 0.7850 0.9964 0.2973 0.041 Uiso 0.404(4) 1 calc R . P B -1
N5A N 0.6842(3) 0.8217(5) 0.2812(3) 0.0298(13) Uani 0.404(4) 1 d D U P B -1
C22A C 0.9248(7) 0.996(3) 0.3535(19) 0.048(5) Uani 0.404(4) 1 d D U P B -1
H22D H 0.9125 1.0758 0.3369 0.072 Uiso 0.404(4) 1 calc GR . P B -1
H22E H 0.9736 0.9804 0.3504 0.072 Uiso 0.404(4) 1 calc GR . P B -1
H22F H 0.9177 0.9890 0.4011 0.072 Uiso 0.404(4) 1 calc GR . P B -1
C24A C 0.5904(6) 0.8683(14) 0.3543(5) 0.060(2) Uani 0.404(4) 1 d D U P B -1
H24C H 0.5636 0.8338 0.3124 0.072 Uiso 0.404(4) 1 calc R . P B -1
H24D H 0.5750 0.9509 0.3581 0.072 Uiso 0.404(4) 1 calc R . P B -1
C26A C 0.5884(12) 0.872(2) 0.4794(5) 0.094(4) Uani 0.404(4) 1 d D U P B -1
H26D H 0.6316 0.9164 0.4810 0.141 Uiso 0.404(4) 1 calc GR . P B -1
H26E H 0.5917 0.8210 0.5198 0.141 Uiso 0.404(4) 1 calc GR . P B -1
H26F H 0.5495 0.9268 0.4790 0.141 Uiso 0.404(4) 1 calc GR . P B -1
C28A C 0.6788(7) 0.6323(10) 0.2085(9) 0.046(2) Uani 0.404(4) 1 d D U P B -1
H28C H 0.7279 0.6074 0.2201 0.055 Uiso 0.404(4) 1 calc R . P B -1
H28D H 0.6747 0.6861 0.1687 0.055 Uiso 0.404(4) 1 calc R . P B -1
C30A C 0.6437(11) 0.4700(19) 0.1253(10) 0.097(5) Uani 0.404(4) 1 d D U P B -1
H30D H 0.6477 0.5317 0.0916 0.146 Uiso 0.404(4) 1 calc GR . P B -1
H30E H 0.6042 0.4189 0.1083 0.146 Uiso 0.404(4) 1 calc GR . P B -1
H30F H 0.6864 0.4230 0.1327 0.146 Uiso 0.404(4) 1 calc GR . P B -1
C32A C 0.6718(6) 1.0270(7) 0.2267(5) 0.0430(19) Uani 0.404(4) 1 d D U P B -1
H32C H 0.7213 1.0310 0.2215 0.052 Uiso 0.404(4) 1 calc R . P B -1
H32D H 0.6673 1.0603 0.2719 0.052 Uiso 0.404(4) 1 calc R . P B -1
C34A C 0.5637(10) 1.144(3) 0.1915(13) 0.072(4) Uani 0.404(4) 1 d D U P B -1
H34D H 0.5257 1.1357 0.1530 0.109 Uiso 0.404(4) 1 calc GR . P B -1
H34E H 0.5686 1.2267 0.2052 0.109 Uiso 0.404(4) 1 calc GR . P B -1
H34F H 0.5533 1.0966 0.2301 0.109 Uiso 0.404(4) 1 calc GR . P B -1
C19A C 0.7630(3) 0.8178(8) 0.2843(5) 0.0283(16) Uani 0.404(4) 1 d D U P B -1
H19C H 0.7806 0.7451 0.3088 0.034 Uiso 0.404(4) 1 calc R . P B -1
H19D H 0.7730 0.8115 0.2371 0.034 Uiso 0.404(4) 1 calc R . P B -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
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.508(7) . ?
C1B N1B 1.474(6) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2B 1.486(6) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.532(7) . ?
C3B N2B 1.476(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B N3B 1.459(7) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.507(7) . ?
C5B N2B 1.484(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B N4B 1.472(6) . ?
C7B C8B 1.526(6) . ?
C7B C9B 1.529(7) . ?
C7B C10B 1.530(6) . ?
C7B S1B 1.814(5) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11B C12B 1.534(8) . ?
C11B C13B 1.512(8) . ?
C11B C14B 1.535(9) . ?
C11B S2B 1.820(5) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C15B C16B 1.533(6) . ?
C15B C17B 1.519(6) . ?
C15B C18B 1.528(6) . ?
C15B S3B 1.824(4) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
N1B S3B 1.579(4) . ?
N1B Co1 1.952(4) . ?
N2B Co1 2.118(4) . ?
N3B S2B 1.583(4) . ?
N3B Co1 1.978(4) . ?
N4B S1B 1.582(4) . ?
N4B Co1 1.935(4) . ?
O1B S1B 1.446(3) . ?
O2B S1B 1.456(3) . ?
O3B S2B 1.442(4) . ?
O4B S2B 1.450(4) . ?
O5B S3B 1.448(3) . ?
O6B S3B 1.449(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.506(7) . ?
C1A N1A 1.473(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2A 1.484(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.531(7) . ?
C3A N2A 1.473(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A N3A 1.459(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.506(7) . ?
C5A N2A 1.481(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A N4A 1.473(6) . ?
C7A C8A 1.526(6) . ?
C7A C9A 1.529(7) . ?
C7A C10A 1.530(6) . ?
C7A S1A 1.814(5) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.534(8) . ?
C11A C13A 1.513(8) . ?
C11A C14A 1.535(9) . ?
C11A S2A 1.820(6) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A C16A 1.533(6) . ?
C15A C17A 1.519(6) . ?
C15A C18A 1.528(6) . ?
C15A S3A 1.824(4) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
N1A S3A 1.579(4) . ?
N1A Co1 1.944(7) . ?
N2A Co1 2.160(5) . ?
N3A S2A 1.584(4) . ?
N3A Co1 1.932(7) . ?
N4A S1A 1.583(4) . ?
N4A Co1 2.013(6) . ?
O1A S1A 1.445(4) . ?
O2A S1A 1.456(4) . ?
O3A S2A 1.442(4) . ?
O4A S2A 1.450(4) . ?
O5A S3A 1.448(4) . ?
O6A S3A 1.450(4) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C25B C24B 1.533(4) . ?
C25B C26B 1.486(7) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B C20B 1.525(4) . ?
C21B C22B 1.491(6) . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C28B 1.523(4) . ?
C29B C30B 1.475(6) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C33B C32B 1.530(4) . ?
C33B C34B 1.482(7) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B N5B 1.529(7) . ?
C23B C24B 1.525(9) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C27B N5B 1.530(7) . ?
C27B C28B 1.508(10) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B N5B 1.510(7) . ?
C31B C32B 1.501(8) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C19B 1.522(7) . ?
N5B C19B 1.529(6) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C24A 1.531(3) . ?
C25A C26A 1.486(6) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C20A 1.525(3) . ?
C21A C22A 1.490(6) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C28A 1.524(3) . ?
C29A C30A 1.477(6) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C32A 1.528(3) . ?
C33A C34A 1.481(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A N5A 1.530(7) . ?
C23A C24A 1.525(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A N5A 1.530(7) . ?
C27A C28A 1.508(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A N5A 1.511(7) . ?
C31A C32A 1.500(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C19A 1.522(7) . ?
N5A C19A 1.529(6) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1BA C1B H1BB 108.4 . . ?
C2B C1B H1BA 110.1 . . ?
C2B C1B H1BB 110.1 . . ?
N1B C1B H1BA 110.1 . . ?
N1B C1B H1BB 110.1 . . ?
N1B C1B C2B 108.2(4) . . ?
C1B C2B H2BA 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.1 . . ?
N2B C2B C1B 110.4(4) . . ?
N2B C2B H2BA 109.6 . . ?
N2B C2B H2BB 109.6 . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B H3BA 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
N2B C3B H3BA 109.5 . . ?
N2B C3B H3BB 109.5 . . ?
N2B C3B C4B 110.8(4) . . ?
C3B C4B H4BA 110.2 . . ?
C3B C4B H4BB 110.2 . . ?
H4BA C4B H4BB 108.5 . . ?
N3B C4B C3B 107.6(4) . . ?
N3B C4B H4BA 110.2 . . ?
N3B C4B H4BB 110.2 . . ?
H5BA C5B H5BB 108.2 . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
N2B C5B C6B 109.4(3) . . ?
C5B C6B H6BA 110.1 . . ?
C5B C6B H6BB 110.1 . . ?
H6BA C6B H6BB 108.4 . . ?
N4B C6B C5B 107.9(4) . . ?
N4B C6B H6BA 110.1 . . ?
N4B C6B H6BB 110.1 . . ?
C8B C7B C9B 110.9(4) . . ?
C8B C7B C10B 110.3(4) . . ?
C8B C7B S1B 108.6(3) . . ?
C9B C7B C10B 109.7(4) . . ?
C9B C7B S1B 107.5(3) . . ?
C10B C7B S1B 109.8(4) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10A 109.5 . . ?
C7B C10B H10B 109.5 . . ?
C7B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C12B C11B C14B 110.3(6) . . ?
C12B C11B S2B 106.7(4) . . ?
C13B C11B C12B 111.3(6) . . ?
C13B C11B C14B 110.6(5) . . ?
C13B C11B S2B 109.1(4) . . ?
C14B C11B S2B 108.7(5) . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C11B C14B H14A 109.5 . . ?
C11B C14B H14B 109.5 . . ?
C11B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C16B C15B S3B 108.4(3) . . ?
C17B C15B C16B 111.2(4) . . ?
C17B C15B C18B 110.2(4) . . ?
C17B C15B S3B 109.3(3) . . ?
C18B C15B C16B 111.1(4) . . ?
C18B C15B S3B 106.5(4) . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15B C17B H17A 109.5 . . ?
C15B C17B H17B 109.5 . . ?
C15B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C15B C18B H18A 109.5 . . ?
C15B C18B H18B 109.5 . . ?
C15B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C1B N1B S3B 121.2(3) . . ?
C1B N1B Co1 112.6(3) . . ?
S3B N1B Co1 123.7(2) . . ?
C2B N2B Co1 106.5(3) . . ?
C3B N2B C2B 113.9(4) . . ?
C3B N2B C5B 111.6(4) . . ?
C3B N2B Co1 106.2(3) . . ?
C5B N2B C2B 111.6(4) . . ?
C5B N2B Co1 106.4(3) . . ?
C4B N3B S2B 119.0(4) . . ?
C4B N3B Co1 113.4(3) . . ?
S2B N3B Co1 126.3(3) . . ?
C6B N4B S1B 120.8(3) . . ?
C6B N4B Co1 113.1(3) . . ?
S1B N4B Co1 125.6(2) . . ?
N4B S1B C7B 108.8(2) . . ?
O1B S1B C7B 105.7(2) . . ?
O1B S1B N4B 107.1(2) . . ?
O1B S1B O2B 117.3(3) . . ?
O2B S1B C7B 105.9(2) . . ?
O2B S1B N4B 111.7(2) . . ?
N3B S2B C11B 107.9(2) . . ?
O3B S2B C11B 105.1(3) . . ?
O3B S2B N3B 108.9(2) . . ?
O3B S2B O4B 117.5(2) . . ?
O4B S2B C11B 106.4(2) . . ?
O4B S2B N3B 110.5(2) . . ?
N1B S3B C15B 108.9(2) . . ?
O5B S3B C15B 105.3(2) . . ?
O5B S3B N1B 106.6(2) . . ?
O5B S3B O6B 117.3(3) . . ?
O6B S3B C15B 106.0(2) . . ?
O6B S3B N1B 112.3(2) . . ?
H1AA C1A H1AB 108.3 . . ?
C2A C1A H1AA 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
N1A C1A H1AA 109.9 . . ?
N1A C1A H1AB 109.9 . . ?
N1A C1A C2A 108.9(5) . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
N2A C2A C1A 111.0(4) . . ?
N2A C2A H2AA 109.4 . . ?
N2A C2A H2AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A H3AA 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
N2A C3A H3AA 109.4 . . ?
N2A C3A H3AB 109.4 . . ?
N2A C3A C4A 111.1(5) . . ?
C3A C4A H4AA 110.1 . . ?
C3A C4A H4AB 110.1 . . ?
H4AA C4A H4AB 108.4 . . ?
N3A C4A C3A 108.1(5) . . ?
N3A C4A H4AA 110.1 . . ?
N3A C4A H4AB 110.1 . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
N2A C5A H5AA 109.7 . . ?
N2A C5A H5AB 109.7 . . ?
N2A C5A C6A 109.7(4) . . ?
C5A C6A H6AA 110.1 . . ?
C5A C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.4 . . ?
N4A C6A C5A 108.1(4) . . ?
N4A C6A H6AA 110.1 . . ?
N4A C6A H6AB 110.1 . . ?
C8A C7A C9A 110.9(5) . . ?
C8A C7A C10A 110.3(4) . . ?
C8A C7A S1A 108.6(3) . . ?
C9A C7A C10A 109.8(5) . . ?
C9A C7A S1A 107.4(4) . . ?
C10A C7A S1A 109.8(4) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A C14A 110.2(6) . . ?
C12A C11A S2A 106.8(5) . . ?
C13A C11A C12A 111.2(6) . . ?
C13A C11A C14A 110.6(5) . . ?
C13A C11A S2A 109.1(4) . . ?
C14A C11A S2A 108.8(5) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C16A C15A S3A 108.5(3) . . ?
C17A C15A C16A 111.3(5) . . ?
C17A C15A C18A 110.1(5) . . ?
C17A C15A S3A 109.3(3) . . ?
C18A C15A C16A 111.1(4) . . ?
C18A C15A S3A 106.4(4) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C1A N1A S3A 121.1(4) . . ?
C1A N1A Co1 116.1(4) . . ?
S3A N1A Co1 121.4(4) . . ?
C2A N2A Co1 105.4(4) . . ?
C3A N2A C2A 114.7(5) . . ?
C3A N2A C5A 112.5(4) . . ?
C3A N2A Co1 103.9(4) . . ?
C5A N2A C2A 112.3(4) . . ?
C5A N2A Co1 107.1(4) . . ?
C4A N3A S2A 118.9(4) . . ?
C4A N3A Co1 115.7(4) . . ?
S2A N3A Co1 124.2(4) . . ?
C6A N4A S1A 120.3(4) . . ?
C6A N4A Co1 115.7(3) . . ?
S1A N4A Co1 123.9(4) . . ?
N4A S1A C7A 108.7(3) . . ?
O1A S1A C7A 105.7(3) . . ?
O1A S1A N4A 107.1(3) . . ?
O1A S1A O2A 117.3(3) . . ?
O2A S1A C7A 105.9(3) . . ?
O2A S1A N4A 111.7(3) . . ?
N3A S2A C11A 108.0(3) . . ?
O3A S2A C11A 105.1(3) . . ?
O3A S2A N3A 108.9(3) . . ?
O3A S2A O4A 117.5(3) . . ?
O4A S2A C11A 106.4(3) . . ?
O4A S2A N3A 110.4(3) . . ?
N1A S3A C15A 109.1(3) . . ?
O5A S3A C15A 105.2(3) . . ?
O5A S3A N1A 106.6(3) . . ?
O5A S3A O6A 117.3(3) . . ?
O6A S3A C15A 106.0(3) . . ?
O6A S3A N1A 112.2(3) . . ?
N1B Co1 N2B 84.08(16) . . ?
N1B Co1 N3B 117.5(2) . . ?
N3B Co1 N2B 83.77(16) . . ?
N4B Co1 N1B 119.76(19) . . ?
N4B Co1 N2B 83.79(15) . . ?
N4B Co1 N3B 119.4(2) . . ?
N1A Co1 N2A 82.8(2) . . ?
N1A Co1 N4A 116.6(3) . . ?
N3A Co1 N1A 120.3(4) . . ?
N3A Co1 N2A 83.8(2) . . ?
N3A Co1 N4A 117.9(4) . . ?
N4A Co1 N2A 80.7(2) . . ?
H25A C25B H25B 108.0 . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C26B C25B H25A 109.5 . . ?
C26B C25B H25B 109.5 . . ?
C26B C25B C24B 110.9(5) . . ?
H21A C21B H21B 107.9 . . ?
C20B C21B H21A 109.3 . . ?
C20B C21B H21B 109.3 . . ?
C22B C21B H21A 109.3 . . ?
C22B C21B H21B 109.3 . . ?
C22B C21B C20B 111.8(4) . . ?
H29A C29B H29B 107.8 . . ?
C28B C29B H29A 109.0 . . ?
C28B C29B H29B 109.0 . . ?
C30B C29B H29A 109.0 . . ?
C30B C29B H29B 109.0 . . ?
C30B C29B C28B 112.9(5) . . ?
H33A C33B H33B 107.9 . . ?
C32B C33B H33A 109.3 . . ?
C32B C33B H33B 109.3 . . ?
C34B C33B H33A 109.3 . . ?
C34B C33B H33B 109.3 . . ?
C34B C33B C32B 111.8(5) . . ?
H23A C23B H23B 107.6 . . ?
N5B C23B H23A 108.6 . . ?
N5B C23B H23B 108.6 . . ?
C24B C23B H23A 108.6 . . ?
C24B C23B H23B 108.6 . . ?
C24B C23B N5B 114.6(5) . . ?
H27A C27B H27B 107.3 . . ?
N5B C27B H27A 108.1 . . ?
N5B C27B H27B 108.1 . . ?
C28B C27B H27A 108.1 . . ?
C28B C27B H27B 108.1 . . ?
C28B C27B N5B 116.6(5) . . ?
H31A C31B H31B 107.3 . . ?
N5B C31B H31A 108.1 . . ?
N5B C31B H31B 108.1 . . ?
C32B C31B H31A 108.1 . . ?
C32B C31B H31B 108.1 . . ?
C32B C31B N5B 116.9(4) . . ?
C21B C20B H20A 109.8 . . ?
C21B C20B H20B 109.8 . . ?
H20A C20B H20B 108.3 . . ?
C19B C20B C21B 109.2(4) . . ?
C19B C20B H20A 109.8 . . ?
C19B C20B H20B 109.8 . . ?
C23B N5B C27B 109.9(5) . . ?
C31B N5B C23B 109.3(5) . . ?
C31B N5B C27B 109.0(3) . . ?
C31B N5B C19B 112.2(4) . . ?
C19B N5B C23B 109.1(4) . . ?
C19B N5B C27B 107.3(4) . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C25B C24B H24A 109.7 . . ?
C25B C24B H24B 109.7 . . ?
C23B C24B C25B 110.0(6) . . ?
C23B C24B H24A 109.7 . . ?
C23B C24B H24B 109.7 . . ?
H24A C24B H24B 108.2 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C29B C28B H28A 109.7 . . ?
C29B C28B H28B 109.7 . . ?
C27B C28B C29B 110.0(7) . . ?
C27B C28B H28A 109.7 . . ?
C27B C28B H28B 109.7 . . ?
H28A C28B H28B 108.2 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C33B C32B H32A 109.1 . . ?
C33B C32B H32B 109.1 . . ?
C31B C32B C33B 112.4(6) . . ?
C31B C32B H32A 109.1 . . ?
C31B C32B H32B 109.1 . . ?
H32A C32B H32B 107.8 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C20B C19B N5B 116.6(4) . . ?
C20B C19B H19A 108.1 . . ?
C20B C19B H19B 108.1 . . ?
N5B C19B H19A 108.1 . . ?
N5B C19B H19B 108.1 . . ?
H19A C19B H19B 107.3 . . ?
H25C C25A H25D 108.0 . . ?
C24A C25A H25C 109.4 . . ?
C24A C25A H25D 109.4 . . ?
C26A C25A H25C 109.4 . . ?
C26A C25A H25D 109.4 . . ?
C26A C25A C24A 111.1(5) . . ?
H21C C21A H21D 107.9 . . ?
C20A C21A H21C 109.3 . . ?
C20A C21A H21D 109.3 . . ?
C22A C21A H21C 109.3 . . ?
C22A C21A H21D 109.3 . . ?
C22A C21A C20A 111.8(4) . . ?
H29C C29A H29D 107.8 . . ?
C28A C29A H29C 109.1 . . ?
C28A C29A H29D 109.1 . . ?
C30A C29A H29C 109.1 . . ?
C30A C29A H29D 109.1 . . ?
C30A C29A C28A 112.5(5) . . ?
H33C C33A H33D 107.9 . . ?
C32A C33A H33C 109.2 . . ?
C32A C33A H33D 109.2 . . ?
C34A C33A H33C 109.2 . . ?
C34A C33A H33D 109.2 . . ?
C34A C33A C32A 111.9(5) . . ?
H23C C23A H23D 107.6 . . ?
N5A C23A H23C 108.7 . . ?
N5A C23A H23D 108.7 . . ?
C24A C23A H23C 108.7 . . ?
C24A C23A H23D 108.7 . . ?
C24A C23A N5A 114.2(5) . . ?
H27C C27A H27D 107.4 . . ?
N5A C27A H27C 108.2 . . ?
N5A C27A H27D 108.2 . . ?
C28A C27A H27C 108.2 . . ?
C28A C27A H27D 108.2 . . ?
C28A C27A N5A 116.3(5) . . ?
H31C C31A H31D 107.3 . . ?
N5A C31A H31C 108.1 . . ?
N5A C31A H31D 108.1 . . ?
C32A C31A H31C 108.1 . . ?
C32A C31A H31D 108.1 . . ?
C32A C31A N5A 116.7(4) . . ?
C21A C20A H20C 109.8 . . ?
C21A C20A H20D 109.8 . . ?
H20C C20A H20D 108.3 . . ?
C19A C20A C21A 109.2(4) . . ?
C19A C20A H20C 109.8 . . ?
C19A C20A H20D 109.8 . . ?
C23A N5A C27A 109.7(5) . . ?
C31A N5A C23A 109.5(5) . . ?
C31A N5A C27A 109.0(4) . . ?
C31A N5A C19A 112.2(5) . . ?
C19A N5A C23A 109.1(4) . . ?
C19A N5A C27A 107.4(4) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C25A C24A H24C 109.6 . . ?
C25A C24A H24D 109.6 . . ?
C23A C24A C25A 110.1(6) . . ?
C23A C24A H24C 109.6 . . ?
C23A C24A H24D 109.6 . . ?
H24C C24A H24D 108.2 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C28A H28C 109.7 . . ?
C29A C28A H28D 109.7 . . ?
C27A C28A C29A 110.0(7) . . ?
C27A C28A H28C 109.7 . . ?
C27A C28A H28D 109.7 . . ?
H28C C28A H28D 108.2 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C33A C32A H32C 109.0 . . ?
C33A C32A H32D 109.0 . . ?
C31A C32A C33A 112.9(6) . . ?
C31A C32A H32C 109.0 . . ?
C31A C32A H32D 109.0 . . ?
H32C C32A H32D 107.8 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C20A C19A N5A 116.5(4) . . ?
C20A C19A H19C 108.2 . . ?
C20A C19A H19D 108.2 . . ?
N5A C19A H19C 108.2 . . ?
N5A C19A H19D 108.2 . . ?
H19C C19A H19D 107.3 . . ?

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
C1B C2B N2B C3B 150.8(4) . . . . ?
C1B C2B N2B C5B -81.6(5) . . . . ?
C1B C2B N2B Co1 34.1(5) . . . . ?
C1B N1B S3B C15B 90.7(5) . . . . ?
C1B N1B S3B O5B -156.2(5) . . . . ?
C1B N1B S3B O6B -26.4(6) . . . . ?
C2B C1B N1B S3B -159.6(4) . . . . ?
C2B C1B N1B Co1 37.6(6) . . . . ?
C3B C4B N3B S2B -157.2(4) . . . . ?
C3B C4B N3B Co1 34.9(6) . . . . ?
C4B C3B N2B C2B -80.0(5) . . . . ?
C4B C3B N2B C5B 152.4(4) . . . . ?
C4B C3B N2B Co1 36.8(5) . . . . ?
C4B N3B S2B C11B 98.5(5) . . . . ?
C4B N3B S2B O3B -147.9(5) . . . . ?
C4B N3B S2B O4B -17.4(6) . . . . ?
C5B C6B N4B S1B -149.4(4) . . . . ?
C5B C6B N4B Co1 38.0(5) . . . . ?
C6B C5B N2B C2B 151.9(4) . . . . ?
C6B C5B N2B C3B -79.3(5) . . . . ?
C6B C5B N2B Co1 36.1(4) . . . . ?
C6B N4B S1B C7B 89.4(5) . . . . ?
C6B N4B S1B O1B -156.9(5) . . . . ?
C6B N4B S1B O2B -27.2(5) . . . . ?
C8B C7B S1B N4B 57.5(4) . . . . ?
C8B C7B S1B O1B -57.2(4) . . . . ?
C8B C7B S1B O2B 177.7(4) . . . . ?
C9B C7B S1B N4B 177.5(4) . . . . ?
C9B C7B S1B O1B 62.9(4) . . . . ?
C9B C7B S1B O2B -62.2(4) . . . . ?
C10B C7B S1B N4B -63.2(4) . . . . ?
C10B C7B S1B O1B -177.8(4) . . . . ?
C10B C7B S1B O2B 57.1(4) . . . . ?
C12B C11B S2B N3B -173.2(5) . . . . ?
C12B C11B S2B O3B 70.7(6) . . . . ?
C12B C11B S2B O4B -54.6(6) . . . . ?
C13B C11B S2B N3B 66.5(6) . . . . ?
C13B C11B S2B O3B -49.6(6) . . . . ?
C13B C11B S2B O4B -174.9(5) . . . . ?
C14B C11B S2B N3B -54.3(5) . . . . ?
C14B C11B S2B O3B -170.3(5) . . . . ?
C14B C11B S2B O4B 64.3(5) . . . . ?
C16B C15B S3B N1B 51.4(5) . . . . ?
C16B C15B S3B O5B -62.6(5) . . . . ?
C16B C15B S3B O6B 172.4(5) . . . . ?
C17B C15B S3B N1B -70.1(5) . . . . ?
C17B C15B S3B O5B 176.0(5) . . . . ?
C17B C15B S3B O6B 51.0(5) . . . . ?
C18B C15B S3B N1B 171.0(4) . . . . ?
C18B C15B S3B O5B 57.0(5) . . . . ?
C18B C15B S3B O6B -67.9(5) . . . . ?
N1B C1B C2B N2B -47.4(6) . . . . ?
N2B C3B C4B N3B -47.8(6) . . . . ?
N2B C5B C6B N4B -48.7(5) . . . . ?
C1A C2A N2A C3A 75.2(8) . . . . ?
C1A C2A N2A C5A -154.7(6) . . . . ?
C1A C2A N2A Co1 -38.4(6) . . . . ?
C1A N1A S3A C15A 78.4(9) . . . . ?
C1A N1A S3A O5A -168.4(9) . . . . ?
C1A N1A S3A O6A -38.7(9) . . . . ?
C2A C1A N1A S3A 139.7(7) . . . . ?
C2A C1A N1A Co1 -26.9(10) . . . . ?
C3A C4A N3A S2A 139.2(7) . . . . ?
C3A C4A N3A Co1 -28.1(10) . . . . ?
C4A C3A N2A C2A -154.4(6) . . . . ?
C4A C3A N2A C5A 75.6(8) . . . . ?
C4A C3A N2A Co1 -39.9(6) . . . . ?
C4A N3A S2A C11A 89.5(8) . . . . ?
C4A N3A S2A O3A -157.0(8) . . . . ?
C4A N3A S2A O4A -26.5(9) . . . . ?
C5A C6A N4A S1A 146.6(7) . . . . ?
C5A C6A N4A Co1 -29.7(9) . . . . ?
C6A C5A N2A C2A 73.6(7) . . . . ?
C6A C5A N2A C3A -155.2(5) . . . . ?
C6A C5A N2A Co1 -41.7(6) . . . . ?
C6A N4A S1A C7A 77.6(8) . . . . ?
C6A N4A S1A O1A -168.6(8) . . . . ?
C6A N4A S1A O2A -38.9(9) . . . . ?
C8A C7A S1A N4A 51.6(7) . . . . ?
C8A C7A S1A O1A -63.1(7) . . . . ?
C8A C7A S1A O2A 171.7(8) . . . . ?
C9A C7A S1A N4A 171.6(7) . . . . ?
C9A C7A S1A O1A 56.8(7) . . . . ?
C9A C7A S1A O2A -68.3(8) . . . . ?
C10A C7A S1A N4A -69.1(7) . . . . ?
C10A C7A S1A O1A 176.2(7) . . . . ?
C10A C7A S1A O2A 51.0(8) . . . . ?
C12A C11A S2A N3A 172.9(9) . . . . ?
C12A C11A S2A O3A 56.8(9) . . . . ?
C12A C11A S2A O4A -68.5(10) . . . . ?
C13A C11A S2A N3A 52.6(8) . . . . ?
C13A C11A S2A O3A -63.4(8) . . . . ?
C13A C11A S2A O4A 171.2(8) . . . . ?
C14A C11A S2A N3A -68.2(8) . . . . ?
C14A C11A S2A O3A 175.8(8) . . . . ?
C14A C11A S2A O4A 50.4(9) . . . . ?
C16A C15A S3A N1A 47.1(9) . . . . ?
C16A C15A S3A O5A -67.0(9) . . . . ?
C16A C15A S3A O6A 168.1(9) . . . . ?
C17A C15A S3A N1A -74.5(9) . . . . ?
C17A C15A S3A O5A 171.5(9) . . . . ?
C17A C15A S3A O6A 46.5(9) . . . . ?
C18A C15A S3A N1A 166.7(8) . . . . ?
C18A C15A S3A O5A 52.6(9) . . . . ?
C18A C15A S3A O6A -72.3(9) . . . . ?
N1A C1A C2A N2A 43.6(9) . . . . ?
N2A C3A C4A N3A 46.1(8) . . . . ?
N2A C5A C6A N4A 46.9(8) . . . . ?
Co1 N1B S3B C15B -108.4(4) . . . . ?
Co1 N1B S3B O5B 4.7(4) . . . . ?
Co1 N1B S3B O6B 134.5(4) . . . . ?
Co1 N3B S2B C11B -95.3(4) . . . . ?
Co1 N3B S2B O3B 18.3(4) . . . . ?
Co1 N3B S2B O4B 148.8(4) . . . . ?
Co1 N4B S1B C7B -99.0(4) . . . . ?
Co1 N4B S1B O1B 14.8(4) . . . . ?
Co1 N4B S1B O2B 144.5(4) . . . . ?
Co1 N1A S3A C15A -115.7(7) . . . . ?
Co1 N1A S3A O5A -2.5(8) . . . . ?
Co1 N1A S3A O6A 127.2(7) . . . . ?
Co1 N3A S2A C11A -104.3(7) . . . . ?
Co1 N3A S2A O3A 9.2(8) . . . . ?
Co1 N3A S2A O4A 139.7(7) . . . . ?
Co1 N4A S1A C7A -106.4(7) . . . . ?
Co1 N4A S1A O1A 7.4(8) . . . . ?
Co1 N4A S1A O2A 137.1(7) . . . . ?
C21B C20B C19B N5B 174.8(14) . . . . ?
C23B N5B C19B C20B -65.7(17) . . . . ?
C27B N5B C19B C20B 175.2(16) . . . . ?
C31B N5B C19B C20B 55.5(17) . . . . ?
N5B C23B C24B C25B -153.9(6) . . . . ?
N5B C27B C28B C29B 167.6(8) . . . . ?
N5B C31B C32B C33B -168.6(6) . . . . ?
C22B C21B C20B C19B 177(2) . . . . ?
C24B C23B N5B C27B -49.1(8) . . . . ?
C24B C23B N5B C31B 70.4(8) . . . . ?
C24B C23B N5B C19B -166.6(7) . . . . ?
C26B C25B C24B C23B 79.1(13) . . . . ?
C28B C27B N5B C23B -60.2(8) . . . . ?
C28B C27B N5B C31B -180.0(7) . . . . ?
C28B C27B N5B C19B 58.4(8) . . . . ?
C30B C29B C28B C27B 138.7(12) . . . . ?
C32B C31B N5B C23B 175.6(7) . . . . ?
C32B C31B N5B C27B -64.2(8) . . . . ?
C32B C31B N5B C19B 54.5(8) . . . . ?
C34B C33B C32B C31B -67.0(12) . . . . ?
C21A C20A C19A N5A -174(2) . . . . ?
C23A N5A C19A C20A -42(2) . . . . ?
C27A N5A C19A C20A -161(2) . . . . ?
C31A N5A C19A C20A 79(2) . . . . ?
N5A C23A C24A C25A 125.3(10) . . . . ?
N5A C27A C28A C29A -164.2(11) . . . . ?
N5A C31A C32A C33A -174.8(8) . . . . ?
C22A C21A C20A C19A -170(3) . . . . ?
C24A C23A N5A C27A -59.9(11) . . . . ?
C24A C23A N5A C31A 59.7(11) . . . . ?
C24A C23A N5A C19A -177.2(9) . . . . ?
C26A C25A C24A C23A 84.4(14) . . . . ?
C28A C27A N5A C23A -170.9(10) . . . . ?
C28A C27A N5A C31A 69.2(10) . . . . ?
C28A C27A N5A C19A -52.5(10) . . . . ?
C30A C29A C28A C27A 170.5(18) . . . . ?
C32A C31A N5A C23A 62.5(10) . . . . ?
C32A C31A N5A C27A -177.6(8) . . . . ?
C32A C31A N5A C19A -58.8(10) . . . . ?
C34A C33A C32A C31A 84.0(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW04BuCoBus
_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_CoBaCoBus
_database_code_depnum_ccdc_archive 'CCDC 1434435'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_CoBaCoBus           
;
PROBLEM: Check Calcd Positive Residual Density on Ba1 1.60 eA-3
RESPONSE: An absorption correction was applied. This could be 
physically real deformation density about the Ba atom. 
;
# end Validation Reply Form
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H78 Ba1 Co2 N8 O12 S6'
_chemical_formula_sum            'C36 H78 Ba Co2 N8 O12 S6'
_chemical_formula_weight         1262.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.6571(8)
_cell_length_b                   12.6571(8)
_cell_length_c                   30.388(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4216.0(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      38.566
_cell_measurement_theta_min      3.220
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.8416.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.298
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            36251
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.564
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4927
_reflns_number_total             5154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.357
_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)+56.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C1B(0.5)
 H1BA(0.5) H1BB(0.5) C2(0.5) H2A(0.5) H2B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2B(H2BA,H2BB), C1B(H1BA,H1BB), C2(H2A,H2B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.0000 1.0000 0.5000 0.01819(9) Uani 1 6 d S T P . .
Co1 Co 1.0000 1.0000 0.62337(2) 0.01598(12) Uani 1 3 d S T P A .
S1 S 0.75130(6) 0.78958(6) 0.58910(2) 0.01866(13) Uani 1 1 d . . . . .
O2 O 0.6905(2) 0.6604(2) 0.59834(10) 0.0298(5) Uani 1 1 d . . . . .
O1 O 0.8309(2) 0.8310(2) 0.55029(8) 0.0221(4) Uani 1 1 d . . . . .
C6 C 0.5594(4) 0.7452(5) 0.53803(19) 0.0461(11) Uani 1 1 d . . . . .
H6A H 0.6121 0.7681 0.5120 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.4899 0.7567 0.5320 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.5298 0.6593 0.5452 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.6900(4) 0.9602(4) 0.5659(2) 0.0497(14) Uani 1 1 d . . . . .
H4A H 0.7404 1.0084 0.5908 0.075 Uiso 1 1 calc GR . . . .
H4B H 0.6260 0.9807 0.5604 0.075 Uiso 1 1 calc GR . . . .
H4C H 0.7411 0.9786 0.5396 0.075 Uiso 1 1 calc GR . . . .
C5 C 0.5499(4) 0.7933(4) 0.6172(2) 0.0510(14) Uani 1 1 d . . . . .
H5A H 0.5192 0.7079 0.6253 0.076 Uiso 1 1 calc GR . . . .
H5B H 0.4811 0.8056 0.6106 0.076 Uiso 1 1 calc GR . . . .
H5C H 0.5972 0.8462 0.6417 0.076 Uiso 1 1 calc GR . . . .
N1 N 1.0000 1.0000 0.69204(15) 0.0190(7) Uani 1 3 d S T P . .
N2 N 0.8311(3) 0.8710(3) 0.62845(10) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.6315(3) 0.8246(3) 0.57667(15) 0.0302(7) Uani 1 1 d . . . . .
C1 C 1.0900(8) 0.9638(8) 0.7071(3) 0.0242(14) Uani 0.5 1 d . . . A 1
H1A H 1.0494 0.8738 0.7095 0.029 Uiso 0.5 1 calc R . . A 1
H1B H 1.1218 0.9991 0.7365 0.029 Uiso 0.5 1 calc R . . A 1
C2B C 1.1458(6) 0.9288(6) 0.6729(2) 0.0220(10) Uani 0.5 1 d . . . A 2
H2BA H 1.2306 0.9467 0.6773 0.026 Uiso 0.5 1 calc R . . A 2
H2BB H 1.0895 0.8412 0.6789 0.026 Uiso 0.5 1 calc R . . A 2
C1B C 1.1174(8) 1.0085(8) 0.7032(3) 0.0221(12) Uani 0.5 1 d . . . A 2
H1BA H 1.1148 0.9826 0.7341 0.027 Uiso 0.5 1 calc R . . A 2
H1BB H 1.1835 1.0945 0.7007 0.027 Uiso 0.5 1 calc R . . A 2
C2 C 1.1951(6) 1.0094(7) 0.6744(2) 0.0262(12) Uani 0.5 1 d . . . A 1
H2A H 1.2491 0.9759 0.6813 0.031 Uiso 0.5 1 calc R . . A 1
H2B H 1.2439 1.0996 0.6745 0.031 Uiso 0.5 1 calc R . . 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
Ba1 Co1 3.7490(7) . ?
Ba1 Co1 3.7489(7) 10_776 ?
Ba1 O1 2.629(2) . ?
Ba1 O1 2.629(2) 10_776 ?
Ba1 O1 2.629(2) 12_656 ?
Ba1 O1 2.629(2) 3_675 ?
Ba1 O1 2.629(2) 11_566 ?
Ba1 O1 2.629(2) 2_765 ?
Co1 N1 2.087(5) . ?
Co1 N2 1.942(3) 2_765 ?
Co1 N2 1.942(3) 3_675 ?
Co1 N2 1.942(3) . ?
S1 O2 1.444(2) . ?
S1 O1 1.467(2) . ?
S1 N2 1.572(3) . ?
S1 C3 1.820(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C3 1.518(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.527(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C3 1.526(6) . ?
N1 C1 1.497(9) 2_765 ?
N1 C1 1.497(9) . ?
N1 C1 1.497(9) 3_675 ?
N1 C1B 1.474(8) 2_765 ?
N1 C1B 1.474(8) 3_675 ?
N1 C1B 1.474(8) . ?
N2 C2B 1.453(7) 3_675 ?
N2 C2 1.587(7) 3_675 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(12) . ?
C2B N2 1.453(7) 2_765 ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.535(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2 N2 1.587(7) 2_765 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Co1 Ba1 Co1 180.0 10_776 . ?
O1 Ba1 Co1 125.54(5) 3_675 10_776 ?
O1 Ba1 Co1 125.54(5) 2_765 10_776 ?
O1 Ba1 Co1 125.54(5) . 10_776 ?
O1 Ba1 Co1 54.46(5) 10_776 10_776 ?
O1 Ba1 Co1 125.54(5) 12_656 . ?
O1 Ba1 Co1 54.46(5) 2_765 . ?
O1 Ba1 Co1 125.54(5) 11_566 . ?
O1 Ba1 Co1 54.46(5) 3_675 . ?
O1 Ba1 Co1 54.46(5) 11_566 10_776 ?
O1 Ba1 Co1 54.46(5) . . ?
O1 Ba1 Co1 125.54(5) 10_776 . ?
O1 Ba1 Co1 54.46(5) 12_656 10_776 ?
O1 Ba1 O1 180.00(8) 12_656 3_675 ?
O1 Ba1 O1 89.61(8) 2_765 3_675 ?
O1 Ba1 O1 90.39(8) . 11_566 ?
O1 Ba1 O1 90.39(8) 11_566 3_675 ?
O1 Ba1 O1 180.00(10) . 10_776 ?
O1 Ba1 O1 89.61(8) 11_566 10_776 ?
O1 Ba1 O1 180.0 11_566 2_765 ?
O1 Ba1 O1 90.39(8) 3_675 10_776 ?
O1 Ba1 O1 90.39(8) . 12_656 ?
O1 Ba1 O1 90.39(8) 2_765 10_776 ?
O1 Ba1 O1 89.61(8) 11_566 12_656 ?
O1 Ba1 O1 89.61(8) . 2_765 ?
O1 Ba1 O1 89.61(8) . 3_675 ?
O1 Ba1 O1 89.61(8) 12_656 10_776 ?
O1 Ba1 O1 90.39(8) 2_765 12_656 ?
N1 Co1 Ba1 180.0 . . ?
N2 Co1 Ba1 94.56(9) 3_675 . ?
N2 Co1 Ba1 94.56(9) . . ?
N2 Co1 Ba1 94.56(9) 2_765 . ?
N2 Co1 N1 85.44(9) 2_765 . ?
N2 Co1 N1 85.44(9) . . ?
N2 Co1 N1 85.44(9) 3_675 . ?
N2 Co1 N2 119.38(3) 2_765 . ?
N2 Co1 N2 119.38(3) 3_675 . ?
N2 Co1 N2 119.38(3) 3_675 2_765 ?
O2 S1 O1 116.25(16) . . ?
O2 S1 N2 113.48(18) . . ?
O2 S1 C3 106.20(16) . . ?
O1 S1 N2 106.01(15) . . ?
O1 S1 C3 104.70(17) . . ?
N2 S1 C3 109.8(2) . . ?
S1 O1 Ba1 153.12(15) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C1 N1 Co1 107.8(4) . . ?
C1 N1 Co1 107.8(4) 3_675 . ?
C1 N1 Co1 107.8(4) 2_765 . ?
C1 N1 C1 111.1(4) . 2_765 ?
C1 N1 C1 111.1(4) . 3_675 ?
C1 N1 C1 111.1(4) 3_675 2_765 ?
C1B N1 Co1 103.3(4) . . ?
C1B N1 Co1 103.3(4) 3_675 . ?
C1B N1 Co1 103.3(4) 2_765 . ?
C1B N1 C1B 114.9(3) 3_675 2_765 ?
C1B N1 C1B 114.9(3) . 2_765 ?
C1B N1 C1B 114.9(3) . 3_675 ?
S1 N2 Co1 124.55(17) . . ?
S1 N2 C2 116.8(3) . 3_675 ?
C2B N2 Co1 113.6(3) 3_675 . ?
C2B N2 S1 121.8(3) 3_675 . ?
C2 N2 Co1 108.3(3) 3_675 . ?
C6 C3 S1 107.3(3) . . ?
C6 C3 C4 111.8(4) . . ?
C6 C3 C5 110.4(4) . . ?
C4 C3 S1 108.9(2) . . ?
C5 C3 S1 107.9(3) . . ?
C5 C3 C4 110.5(4) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.8(6) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2B H2BA 110.7 2_765 . ?
N2 C2B H2BB 110.7 2_765 . ?
N2 C2B C1B 105.3(5) 2_765 . ?
H2BA C2B H2BB 108.8 . . ?
C1B C2B H2BA 110.7 . . ?
C1B C2B H2BB 110.7 . . ?
N1 C1B C2B 111.9(6) . . ?
N1 C1B H1BA 109.2 . . ?
N1 C1B H1BB 109.2 . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?
N2 C2 H2A 111.0 2_765 . ?
N2 C2 H2B 111.0 2_765 . ?
C1 C2 N2 103.7(5) . 2_765 ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?

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
Co1 N1 C1 C2 32.5(6) . . . . ?
Co1 N1 C1B C2B -40.7(6) . . . . ?
O2 S1 O1 Ba1 -167.3(3) . . . . ?
O2 S1 N2 Co1 129.5(2) . . . . ?
O2 S1 N2 C2B -49.8(5) . . . 3_675 ?
O2 S1 N2 C2 -11.3(4) . . . 3_675 ?
O2 S1 C3 C6 -58.0(3) . . . . ?
O2 S1 C3 C4 -179.2(4) . . . . ?
O2 S1 C3 C5 60.9(3) . . . . ?
O1 S1 N2 Co1 0.7(3) . . . . ?
O1 S1 N2 C2B -178.6(4) . . . 3_675 ?
O1 S1 N2 C2 -140.1(4) . . . 3_675 ?
O1 S1 C3 C6 65.5(3) . . . . ?
O1 S1 C3 C4 -55.7(4) . . . . ?
O1 S1 C3 C5 -175.6(3) . . . . ?
N1 C1 C2 N2 -52.2(7) . . . 2_765 ?
N2 S1 O1 Ba1 -40.2(4) . . . . ?
N2 S1 C3 C6 178.9(3) . . . . ?
N2 S1 C3 C4 57.7(4) . . . . ?
N2 S1 C3 C5 -62.2(3) . . . . ?
N2 C2B C1B N1 50.3(7) 2_765 . . . ?
C3 S1 O1 Ba1 75.9(3) . . . . ?
C3 S1 N2 Co1 -111.9(3) . . . . ?
C3 S1 N2 C2B 68.9(5) . . . 3_675 ?
C3 S1 N2 C2 107.3(4) . . . 3_675 ?
C1 N1 C1 C2 150.4(7) 3_675 . . . ?
C1 N1 C1 C2 -85.4(9) 2_765 . . . ?
C1 N1 C1B C2B 65.1(16) . . . . ?
C1 N1 C1B C2B -150.4(7) 2_765 . . . ?
C1 N1 C1B C2B 86.5(8) 3_675 . . . ?
C1B N1 C1 C2 138.3(8) 3_675 . . . ?
C1B N1 C1 C2 -93.0(7) 2_765 . . . ?
C1B N1 C1 C2 -47.1(15) . . . . ?
C1B N1 C1B C2B -152.4(6) 2_765 . . . ?
C1B N1 C1B C2B 71.0(10) 3_675 . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id '[Co2Ba] cluster'
_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_cmw_03_020
_database_code_depnum_ccdc_archive 'CCDC 1434436'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_audit_creation_date             2015-10-28
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H78 Ca1 Co2 N8 O12 S6'
_chemical_formula_sum            'C36 H78 Ca Co2 N8 O12 S6'
_chemical_formula_weight         1165.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.601(3)
_cell_length_b                   12.601(3)
_cell_length_c                   29.273(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4025(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.920
_cell_measurement_theta_min      2.328
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.4389
_exptl_absorpt_correction_T_min  0.3299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.7517.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            17386
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.068
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             4461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.033
_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)+(0.0595P)²+1.4018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, {H5B,H5A} of C5
 At 1.2 times of:
  {H1A,H1B} of C1, {H2BA,H2BB} of C2B, {H1BA,H1BB} of C1B, {H2B,H2A} of C2
2. Restrained distances
 N1-C1 \\sim N1-C1B
 with sigma of 0.002
 C2B-C1B \\sim C2-C1
 with sigma of 0.002
 N2-C2 \\sim N2-C2B
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2B \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C1B) = Uanis(C1)
Uanis(C2B) = Uanis(C2)
4. Rigid body (RIGU) restrains
 N2, C2B, C2, C1, C1B, N1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2B)=Sof(H2A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2A), C1B(H1BA,H1BB), C2B(H2BA,H2BB)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4C,H4B), C6(H6B,H6A,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12734(18) 0.0871(2) 0.29225(6) 0.0266(4) Uani 0.748(3) 1 d D U . A -1
H1A H 0.1259 0.1214 0.2620 0.032 Uiso 0.748(3) 1 calc R . . A -1
H1B H 0.1741 0.0435 0.2894 0.032 Uiso 0.748(3) 1 calc R . . A -1
C2 C 0.1895(2) 0.19094(19) 0.32714(5) 0.0275(4) Uani 0.748(3) 1 d D U . A -1
H2B H 0.2785 0.2402 0.3209 0.033 Uiso 0.748(3) 1 calc R . . A -1
H2A H 0.1542 0.2455 0.3256 0.033 Uiso 0.748(3) 1 calc R . . A -1
C1B C 0.1073(4) 0.1229(3) 0.29827(18) 0.0266(4) Uani 0.252(3) 1 d D U . A -2
H1BA H 0.0831 0.1853 0.3041 0.032 Uiso 0.252(3) 1 calc R . . A -2
H1BB H 0.1291 0.1279 0.2655 0.032 Uiso 0.252(3) 1 calc R . . A -2
C2B C 0.2214(4) 0.1551(7) 0.32673(10) 0.0275(4) Uani 0.252(3) 1 d D U . A -2
H2BA H 0.2551 0.1009 0.3196 0.033 Uiso 0.252(3) 1 calc R . . A -2
H2BB H 0.2861 0.2417 0.3225 0.033 Uiso 0.252(3) 1 calc R . . A -2
C3 C 0.36798(13) 0.18401(14) 0.42740(5) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.45144(17) 0.23030(19) 0.38538(7) 0.0430(4) Uani 1 1 d . . . . .
H4A H 0.4080 0.1794 0.3589 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.5256 0.2256 0.3911 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.4741 0.3155 0.3792 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.31899(16) 0.04749(16) 0.43444(6) 0.0311(3) Uani 1 1 d . . . . .
H5B H 0.271(2) 0.021(2) 0.4607(8) 0.047 Uiso 1 1 d R . . . .
H5A H 0.271(2) 0.002(2) 0.4099(9) 0.047 Uiso 1 1 d R . . . .
C6 C 0.43493(17) 0.25587(19) 0.47016(7) 0.0409(4) Uani 1 1 d . . . . .
H6B H 0.4601 0.3425 0.4660 0.061 Uiso 1 1 calc GR . . . .
H6A H 0.5075 0.2480 0.4753 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.3801 0.2232 0.4966 0.061 Uiso 1 1 calc GR . . . .
N1 N 0.0000 0.0000 0.30721(6) 0.0220(3) Uani 1 3 d DS TU P . .
N2 N 0.16760(11) 0.13226(12) 0.37351(3) 0.0242(2) Uani 1 1 d D U . . .
O1 O 0.15613(8) 0.14992(9) 0.45574(3) 0.01764(16) Uani 1 1 d . . . . .
O2 O 0.28909(10) 0.33815(9) 0.41204(3) 0.0253(2) Uani 1 1 d . . . . .
S1 S 0.23948(3) 0.20780(3) 0.41686(2) 0.01747(7) Uani 1 1 d . . . . .
Ca1 Ca 0.0000 0.0000 0.5000 0.01352(10) Uani 1 6 d S T P . .
Co2 Co 0.0000 0.0000 0.37878(2) 0.01600(7) Uani 1 3 d S T P A .
H5C H 0.392(2) 0.037(2) 0.4381(8) 0.046(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C1 N1 1.4866(19) . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 N2 1.5035(19) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.531(3) . ?
C1B N1 1.483(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2 1.491(3) . ?
C3 C4 1.532(2) . ?
C3 C5 1.523(2) . ?
C3 C6 1.528(2) . ?
C3 S1 1.8145(16) . ?
C4 H4A 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5B 0.93(2) . ?
C5 H5A 0.93(3) . ?
C5 H5C 1.00(3) . ?
C6 H6B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6C 0.9800 . ?
N1 Co2 2.0949(19) . ?
N2 S1 1.5731(12) . ?
N2 Co2 1.9343(13) . ?
O1 S1 1.4712(9) . ?
O1 Ca1 2.3241(10) . ?
O2 S1 1.4428(11) . ?
Ca1 O1 2.3240(10) 3 ?
Ca1 O1 2.3240(10) 10_556 ?
Ca1 O1 2.3240(10) 2 ?
Ca1 O1 2.3240(10) 12_556 ?
Ca1 O1 2.3240(10) 11_556 ?
Ca1 Co2 3.5486(10) . ?
Ca1 Co2 3.5486(10) 10_556 ?
Co2 N2 1.9343(13) 3 ?
Co2 N2 1.9343(13) 2 ?

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
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.66(15) . . ?
C1 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
H2B C2 H2A 108.6 . . ?
N2 C2 C1 106.99(15) . . ?
N2 C2 H2B 110.3 . . ?
N2 C2 H2A 110.3 . . ?
H1BA C1B H1BB 107.5 . . ?
C2B C1B H1BA 108.5 . . ?
C2B C1B H1BB 108.5 . . ?
N1 C1B H1BA 108.5 . . ?
N1 C1B H1BB 108.5 . . ?
N1 C1B C2B 115.2(4) . . ?
C1B C2B H2BA 111.8 . . ?
C1B C2B H2BB 111.8 . . ?
H2BA C2B H2BB 109.5 . . ?
N2 C2B C1B 99.9(3) . . ?
N2 C2B H2BA 111.8 . . ?
N2 C2B H2BB 111.8 . . ?
C4 C3 S1 107.46(11) . . ?
C5 C3 C4 110.62(13) . . ?
C5 C3 C6 110.51(14) . . ?
C5 C3 S1 108.56(10) . . ?
C6 C3 C4 111.20(15) . . ?
C6 C3 S1 108.38(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C3 C5 H5B 110.0(15) . . ?
C3 C5 H5A 110.9(16) . . ?
C3 C5 H5C 106.5(14) . . ?
H5B C5 H5A 108(2) . . ?
H5B C5 H5C 110(2) . . ?
H5A C5 H5C 111(2) . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6B C6 H6A 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
C1 N1 Co2 107.14(9) . . ?
C1B N1 Co2 100.2(2) . . ?
C2 N2 S1 121.46(11) . . ?
C2 N2 Co2 110.41(10) . . ?
C2B N2 S1 123.7(2) . . ?
C2B N2 Co2 115.8(2) . . ?
S1 N2 Co2 120.48(6) . . ?
S1 O1 Ca1 159.82(6) . . ?
N2 S1 C3 109.19(7) . . ?
O1 S1 C3 105.14(6) . . ?
O1 S1 N2 105.77(6) . . ?
O2 S1 C3 106.87(7) . . ?
O2 S1 N2 113.62(7) . . ?
O2 S1 O1 115.82(6) . . ?
O1 Ca1 O1 88.06(3) 2 10_556 ?
O1 Ca1 O1 91.94(3) 3 . ?
O1 Ca1 O1 88.06(3) 3 11_556 ?
O1 Ca1 O1 88.06(3) 12_556 2 ?
O1 Ca1 O1 91.94(3) 2 . ?
O1 Ca1 O1 91.94(3) 11_556 10_556 ?
O1 Ca1 O1 180.00(3) 10_556 . ?
O1 Ca1 O1 91.94(3) 12_556 10_556 ?
O1 Ca1 O1 180.0 11_556 2 ?
O1 Ca1 O1 91.94(3) 3 2 ?
O1 Ca1 O1 88.06(3) 3 10_556 ?
O1 Ca1 O1 88.06(3) 12_556 . ?
O1 Ca1 O1 180.0 12_556 3 ?
O1 Ca1 O1 91.94(3) 12_556 11_556 ?
O1 Ca1 O1 88.06(3) 11_556 . ?
O1 Ca1 Co2 123.88(2) 12_556 . ?
O1 Ca1 Co2 123.88(2) 10_556 . ?
O1 Ca1 Co2 56.12(2) 2 . ?
O1 Ca1 Co2 123.88(2) 2 10_556 ?
O1 Ca1 Co2 123.88(2) 11_556 . ?
O1 Ca1 Co2 123.88(2) 3 10_556 ?
O1 Ca1 Co2 56.12(2) 3 . ?
O1 Ca1 Co2 56.12(2) 11_556 10_556 ?
O1 Ca1 Co2 56.12(2) 10_556 10_556 ?
O1 Ca1 Co2 56.12(2) . . ?
O1 Ca1 Co2 56.12(2) 12_556 10_556 ?
O1 Ca1 Co2 123.88(2) . 10_556 ?
Co2 Ca1 Co2 180.0 . 10_556 ?
N1 Co2 Ca1 180.0 . . ?
N2 Co2 N1 85.43(3) 2 . ?
N2 Co2 N1 85.42(3) . . ?
N2 Co2 N1 85.43(3) 3 . ?
N2 Co2 N2 119.370(9) . 3 ?
N2 Co2 N2 119.371(9) . 2 ?
N2 Co2 N2 119.371(9) 3 2 ?
N2 Co2 Ca1 94.57(3) 3 . ?
N2 Co2 Ca1 94.57(3) 2 . ?
N2 Co2 Ca1 94.58(3) . . ?

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
C1 C2 N2 C2B 63.8(5) . . . . ?
C1 C2 N2 S1 167.55(14) . . . . ?
C1 C2 N2 Co2 -42.89(19) . . . . ?
C2 C1 N1 C1B 45.4(5) . . . . ?
C2 C1 N1 Co2 -31.62(18) . . . . ?
C2 N2 S1 C3 -97.39(15) . . . . ?
C2 N2 S1 O1 149.92(14) . . . . ?
C2 N2 S1 O2 21.79(16) . . . . ?
C1B C2B N2 C2 -51.7(3) . . . . ?
C1B C2B N2 S1 -146.7(3) . . . . ?
C1B C2B N2 Co2 33.9(5) . . . . ?
C2B C1B N1 C1 -63.0(5) . . . . ?
C2B C1B N1 Co2 45.9(5) . . . . ?
C2B N2 S1 C3 -63.4(3) . . . . ?
C2B N2 S1 O1 -176.1(3) . . . . ?
C2B N2 S1 O2 55.8(3) . . . . ?
C4 C3 S1 N2 60.91(13) . . . . ?
C4 C3 S1 O1 174.01(11) . . . . ?
C4 C3 S1 O2 -62.37(13) . . . . ?
C5 C3 S1 N2 -58.76(12) . . . . ?
C5 C3 S1 O1 54.34(11) . . . . ?
C5 C3 S1 O2 177.96(10) . . . . ?
C6 C3 S1 N2 -178.82(11) . . . . ?
C6 C3 S1 O1 -65.73(13) . . . . ?
C6 C3 S1 O2 57.89(13) . . . . ?
N1 C1 C2 N2 48.9(2) . . . . ?
N1 C1B C2B N2 -53.8(6) . . . . ?
Ca1 O1 S1 C3 -87.98(17) . . . . ?
Ca1 O1 S1 N2 27.50(19) . . . . ?
Ca1 O1 S1 O2 154.30(16) . . . . ?
Co2 N2 S1 C3 116.05(9) . . . . ?
Co2 N2 S1 O1 3.36(10) . . . . ?
Co2 N2 S1 O2 -124.77(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW-03-020
_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_mw03045
_database_code_depnum_ccdc_archive 'CCDC 1434437'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_mw03045             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: a BASF/TWIN Refinement WAS performed.
;
# end Validation Reply Form
_audit_creation_date             2015-10-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H66 Ca Co2 N8 O12 S6'
_chemical_formula_sum            'C54 H66 Ca Co2 N8 O12 S6'
_chemical_formula_weight         1369.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9236(11)
_cell_length_b                   13.3642(10)
_cell_length_c                   17.2950(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.3550(10)
_cell_angle_gamma                90
_cell_volume                     2976.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7388
_cell_measurement_temperature    109.01
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.216
_diffrn_reflns_theta_min         1.581
_diffrn_ambient_temperature      109.01
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13032
_reflns_number_total             14778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration unk
_refine_ls_abs_structure_Flack   0.194(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14778
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.806(14) 0.194(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C10(H10A,H10B), C46(H46A,H46B),
 C19(H19A,H19B), C38(H38A,H38B), C29(H29A,H29B), C47(H47A,H47B), C20(H20A,H20B),
  C28(H28A,H28B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C54(H54), C50(H50), C45(H45), C14(H14), C17(H17), C41(H41),
 C40(H40), C22(H22), C26(H26), C18(H18), C53(H53), C23(H23), C27(H27), C13(H13),
  C36(H36), C31(H31), C32(H32), C35(H35), C44(H44), C9(H9), C4(H4), C8(H8),
 C5(H5)
3.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C7(H7A,H7B,
 H7C), C52(H52A,H52B,H52C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.91572(4) 0.66090(4) 0.44624(4) 0.01277(13) Uani 1 1 d . . . . .
Co2 Co 0.57265(5) 0.46568(4) 0.06494(4) 0.01327(13) Uani 1 1 d . . . . .
Ca1 Ca 0.75903(7) 0.54126(6) 0.25855(5) 0.01266(18) Uani 1 1 d . . . . .
S2 S 1.04577(8) 0.56662(8) 0.35865(7) 0.0137(2) Uani 1 1 d . . . . .
S1 S 0.77410(9) 0.50541(9) 0.47693(7) 0.0161(2) Uani 1 1 d . . . . .
S5 S 0.74714(8) 0.55708(9) 0.03808(7) 0.0150(2) Uani 1 1 d . . . . .
S6 S 0.68328(9) 0.28473(8) 0.17391(7) 0.0162(2) Uani 1 1 d . . . . .
S4 S 0.46956(8) 0.56822(9) 0.17173(7) 0.0160(2) Uani 1 1 d . . . . .
S3 S 0.79745(9) 0.81629(9) 0.31490(7) 0.0162(2) Uani 1 1 d . . . . .
O4 O 1.1221(2) 0.4884(3) 0.3765(2) 0.0196(7) Uani 1 1 d . . . . .
O11 O 0.7267(3) 0.3732(3) 0.2256(2) 0.0192(7) Uani 1 1 d . . . . .
O7 O 0.5823(2) 0.5739(3) 0.2180(2) 0.0193(7) Uani 1 1 d . . . . .
O3 O 0.9385(2) 0.5344(3) 0.3129(2) 0.0192(7) Uani 1 1 d . . . . .
O10 O 0.8025(3) 0.4859(3) 0.0085(2) 0.0237(8) Uani 1 1 d . . . . .
O9 O 0.7701(2) 0.5551(3) 0.12817(19) 0.0184(7) Uani 1 1 d . . . . .
O12 O 0.6338(3) 0.2127(3) 0.2090(2) 0.0219(7) Uani 1 1 d . . . . .
O8 O 0.4138(3) 0.6608(3) 0.1636(2) 0.0220(7) Uani 1 1 d . . . . .
O2 O 0.7937(3) 0.4140(3) 0.5246(2) 0.0264(8) Uani 1 1 d . . . . .
O6 O 0.8415(3) 0.8874(3) 0.2754(2) 0.0252(8) Uani 1 1 d . . . . .
O1 O 0.7634(3) 0.4966(3) 0.3896(2) 0.0208(7) Uani 1 1 d . . . . .
O5 O 0.7705(3) 0.7182(3) 0.2743(2) 0.0202(7) Uani 1 1 d . . . . .
N3 N 1.0447(3) 0.6226(3) 0.4374(2) 0.0151(8) Uani 1 1 d . . . . .
N4 N 0.8676(3) 0.7930(3) 0.4082(2) 0.0195(8) Uani 1 1 d . . . . .
N8 N 0.6116(3) 0.3265(3) 0.0859(3) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.8573(3) 0.5896(3) 0.5140(2) 0.0176(8) Uani 1 1 d . . . . .
N7 N 0.6251(3) 0.5477(3) -0.0045(2) 0.0181(8) Uani 1 1 d . . . . .
N1 N 1.0081(3) 0.7282(3) 0.5569(2) 0.0162(8) Uani 1 1 d . . . . .
N5 N 0.4605(3) 0.4152(3) -0.0454(2) 0.0173(8) Uani 1 1 d . . . . .
N6 N 0.4564(3) 0.5163(3) 0.0874(2) 0.0178(8) Uani 1 1 d . . . . .
C48 C 0.7911(4) 0.2223(4) 0.1646(3) 0.0184(9) Uani 1 1 d . . . . .
C12 C 1.0752(3) 0.6511(4) 0.2918(3) 0.0165(9) Uani 1 1 d . . . . .
C30 C 0.4209(4) 0.4852(4) 0.2280(3) 0.0180(10) Uani 1 1 d . . . . .
C49 C 0.8129(4) 0.1243(4) 0.1910(3) 0.0185(9) Uani 1 1 d . . . . .
H49 H 0.7684 0.0883 0.2113 0.022 Uiso 1 1 calc R . . . .
C3 C 0.6523(3) 0.5508(4) 0.4725(3) 0.0189(9) Uani 1 1 d . . . . .
C21 C 0.6802(4) 0.8712(4) 0.3120(3) 0.0181(9) Uani 1 1 d . . . . .
C1 C 0.9544(4) 0.7144(4) 0.6152(3) 0.0193(10) Uani 1 1 d . . . . .
H1A H 0.9000 0.7662 0.6045 0.023 Uiso 1 1 calc R . . . .
H1B H 1.0047 0.7223 0.6734 0.023 Uiso 1 1 calc R . . . .
C2 C 0.9045(4) 0.6100(4) 0.6043(3) 0.0211(10) Uani 1 1 d . . . . .
H2A H 0.9577 0.5589 0.6327 0.025 Uiso 1 1 calc R . . . .
H2B H 0.8508 0.6084 0.6289 0.025 Uiso 1 1 calc R . . . .
C11 C 1.1392(3) 0.6535(4) 0.5076(3) 0.0171(9) Uani 1 1 d . . . . .
H11A H 1.1690 0.7141 0.4924 0.020 Uiso 1 1 calc R . . . .
H11B H 1.1918 0.5995 0.5217 0.020 Uiso 1 1 calc R . . . .
C54 C 0.8537(4) 0.2746(4) 0.1321(4) 0.0282(12) Uani 1 1 d . . . . .
H54 H 0.8366 0.3412 0.1123 0.034 Uiso 1 1 calc R . . . .
C50 C 0.9010(4) 0.0795(4) 0.1873(3) 0.0205(10) Uani 1 1 d . . . . .
H50 H 0.9165 0.0123 0.2057 0.025 Uiso 1 1 calc R . . . .
C42 C 0.8654(4) 0.8545(4) -0.0173(3) 0.0216(10) Uani 1 1 d . . . . .
C45 C 0.8448(4) 0.7396(4) 0.0831(3) 0.0213(10) Uani 1 1 d . . . . .
H45 H 0.8572 0.7229 0.1394 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4973(4) 0.9624(4) 0.3063(3) 0.0257(11) Uani 1 1 d . . . . .
C10 C 1.1093(4) 0.6756(4) 0.5830(3) 0.0190(10) Uani 1 1 d . . . . .
H10A H 1.1053 0.6120 0.6109 0.023 Uiso 1 1 calc R . . . .
H10B H 1.1638 0.7175 0.6238 0.023 Uiso 1 1 calc R . . . .
C33 C 0.3375(4) 0.3511(5) 0.3081(4) 0.0306(12) Uani 1 1 d . . . . .
C39 C 0.7881(3) 0.6758(3) 0.0185(3) 0.0153(9) Uani 1 1 d . . . . .
C14 C 1.1351(4) 0.8085(4) 0.2615(3) 0.0257(11) Uani 1 1 d . . . . .
H14 H 1.1536 0.8763 0.2760 0.031 Uiso 1 1 calc R . . . .
C51 C 0.9665(4) 0.1295(4) 0.1579(3) 0.0247(11) Uani 1 1 d . . . . .
C46 C 0.4930(4) 0.3141(4) -0.0595(3) 0.0270(11) Uani 1 1 d . . . . .
H46A H 0.5441 0.3195 -0.0864 0.032 Uiso 1 1 calc R . . . .
H46B H 0.4320 0.2768 -0.0977 0.032 Uiso 1 1 calc R . . . .
C19 C 1.0155(4) 0.8346(4) 0.5348(3) 0.0192(10) Uani 1 1 d . . . . .
H19A H 1.0708 0.8415 0.5124 0.023 Uiso 1 1 calc R . . . .
H19B H 1.0351 0.8761 0.5859 0.023 Uiso 1 1 calc R . . . .
C17 C 1.1093(5) 0.6719(4) 0.1670(4) 0.0324(13) Uani 1 1 d . . . . .
H17 H 1.1091 0.6457 0.1158 0.039 Uiso 1 1 calc R . . . .
C38 C 0.5740(4) 0.5224(4) -0.0934(3) 0.0213(10) Uani 1 1 d . . . . .
H38A H 0.6117 0.4673 -0.1079 0.026 Uiso 1 1 calc R . . . .
H38B H 0.5734 0.5812 -0.1283 0.026 Uiso 1 1 calc R . . . .
C41 C 0.8060(4) 0.7917(4) -0.0813(3) 0.0277(12) Uani 1 1 d . . . . .
H41 H 0.7909 0.8105 -0.1377 0.033 Uiso 1 1 calc R . . . .
C29 C 0.3539(4) 0.5025(4) 0.0211(3) 0.0220(10) Uani 1 1 d . . . . .
H29A H 0.3325 0.5643 -0.0128 0.026 Uiso 1 1 calc R . . . .
H29B H 0.3019 0.4878 0.0457 0.026 Uiso 1 1 calc R . . . .
C47 C 0.5416(4) 0.2568(4) 0.0231(3) 0.0236(11) Uani 1 1 d . . . . .
H47A H 0.4867 0.2322 0.0416 0.028 Uiso 1 1 calc R . . . .
H47B H 0.5813 0.1985 0.0158 0.028 Uiso 1 1 calc R . . . .
C43 C 0.9082(4) 0.9509(4) -0.0372(4) 0.0302(12) Uani 1 1 d . . . . .
H43A H 0.9811 0.9413 -0.0292 0.045 Uiso 1 1 calc GR . . . .
H43B H 0.9031 1.0040 0.0002 0.045 Uiso 1 1 calc GR . . . .
H43C H 0.8681 0.9699 -0.0953 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.7685(4) 0.7026(4) -0.0646(3) 0.0272(11) Uani 1 1 d . . . . .
H40 H 0.7294 0.6594 -0.1090 0.033 Uiso 1 1 calc R . . . .
C22 C 0.6799(4) 0.9723(4) 0.3313(3) 0.0233(10) Uani 1 1 d . . . . .
H22 H 0.7417 1.0108 0.3461 0.028 Uiso 1 1 calc R . . . .
C26 C 0.4994(4) 0.8608(4) 0.2861(4) 0.0276(12) Uani 1 1 d . . . . .
H26 H 0.4372 0.8227 0.2696 0.033 Uiso 1 1 calc R . . . .
C18 C 1.0771(5) 0.6128(4) 0.2172(3) 0.0257(11) Uani 1 1 d . . . . .
H18 H 1.0561 0.5457 0.2013 0.031 Uiso 1 1 calc R . . . .
C53 C 0.9405(5) 0.2286(4) 0.1291(4) 0.0319(13) Uani 1 1 d . . . . .
H53 H 0.9838 0.2641 0.1073 0.038 Uiso 1 1 calc R . . . .
C23 C 0.5888(4) 1.0159(4) 0.3287(3) 0.0272(11) Uani 1 1 d . . . . .
H23 H 0.5890 1.0847 0.3428 0.033 Uiso 1 1 calc R . . . .
C27 C 0.5898(4) 0.8154(4) 0.2900(3) 0.0225(10) Uani 1 1 d . . . . .
H27 H 0.5903 0.7462 0.2776 0.027 Uiso 1 1 calc R . . . .
C13 C 1.1011(4) 0.7499(4) 0.3130(3) 0.0225(10) Uani 1 1 d . . . . .
H13 H 1.0959 0.7776 0.3619 0.027 Uiso 1 1 calc R . . . .
C20 C 0.9128(4) 0.8733(4) 0.4698(3) 0.0228(10) Uani 1 1 d . . . . .
H20A H 0.8645 0.8914 0.4973 0.027 Uiso 1 1 calc R . . . .
H20B H 0.9254 0.9336 0.4418 0.027 Uiso 1 1 calc R . . . .
C28 C 0.3605(4) 0.4157(4) -0.0336(3) 0.0242(11) Uani 1 1 d . . . . .
H28A H 0.3527 0.3519 -0.0075 0.029 Uiso 1 1 calc R . . . .
H28B H 0.3026 0.4206 -0.0889 0.029 Uiso 1 1 calc R . . . .
C36 C 0.3362(4) 0.5126(4) 0.2465(3) 0.0247(11) Uani 1 1 d . . . . .
H36 H 0.3061 0.5770 0.2317 0.030 Uiso 1 1 calc R . . . .
C15 C 1.1423(4) 0.7695(4) 0.1895(4) 0.0274(12) Uani 1 1 d . . . . .
C31 C 0.4653(4) 0.3905(4) 0.2500(4) 0.0291(12) Uani 1 1 d . . . . .
H31 H 0.5239 0.3717 0.2379 0.035 Uiso 1 1 calc R . . . .
C16 C 1.1826(5) 0.8311(5) 0.1347(4) 0.0403(15) Uani 1 1 d . . . . .
H16A H 1.1320 0.8295 0.0769 0.060 Uiso 1 1 calc GR . . . .
H16B H 1.2487 0.8033 0.1371 0.060 Uiso 1 1 calc GR . . . .
H16C H 1.1930 0.9004 0.1547 0.060 Uiso 1 1 calc GR . . . .
C32 C 0.4228(5) 0.3248(5) 0.2895(4) 0.0338(13) Uani 1 1 d . . . . .
H32 H 0.4525 0.2602 0.3044 0.041 Uiso 1 1 calc R . . . .
C35 C 0.2963(4) 0.4456(4) 0.2866(3) 0.0286(12) Uani 1 1 d . . . . .
H35 H 0.2387 0.4649 0.2999 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8830(4) 0.8277(4) 0.0642(3) 0.0258(11) Uani 1 1 d . . . . .
H44 H 0.9224 0.8711 0.1084 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5813(4) 0.4856(5) 0.4833(4) 0.0300(12) Uani 1 1 d . . . . .
H9 H 0.5987 0.4172 0.4963 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4624(4) 0.4899(4) -0.1090(3) 0.0257(11) Uani 1 1 d . . . . .
H37A H 0.4210 0.5493 -0.1066 0.031 Uiso 1 1 calc R . . . .
H37B H 0.4303 0.4603 -0.1655 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3970(5) 1.0108(5) 0.3012(4) 0.0390(14) Uani 1 1 d . . . . .
H25A H 0.3603 1.0374 0.2448 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.4124 1.0655 0.3419 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.3533 0.9610 0.3137 0.058 Uiso 1 1 calc GR . . . .
C6 C 0.4590(4) 0.6209(6) 0.4573(4) 0.0366(15) Uani 1 1 d . . . . .
C4 C 0.6266(4) 0.6495(5) 0.4532(4) 0.0299(12) Uani 1 1 d . . . . .
H4 H 0.6753 0.6941 0.4452 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4848(4) 0.5212(5) 0.4751(4) 0.0356(14) Uani 1 1 d . . . . .
H8 H 0.4353 0.4766 0.4818 0.043 Uiso 1 1 calc R . . . .
C5 C 0.5301(5) 0.6836(5) 0.4454(4) 0.0390(15) Uani 1 1 d . . . . .
H5 H 0.5125 0.7517 0.4316 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3536(5) 0.6583(8) 0.4488(5) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.3078 0.6012 0.4449 0.087 Uiso 1 1 calc GR . . . .
H7B H 0.3242 0.6992 0.3981 0.087 Uiso 1 1 calc GR . . . .
H7C H 0.3601 0.6988 0.4977 0.087 Uiso 1 1 calc GR . . . .
C52 C 1.0645(4) 0.0825(5) 0.1572(4) 0.0333(13) Uani 1 1 d . . . . .
H52A H 1.1248 0.1127 0.2013 0.050 Uiso 1 1 calc GR . . . .
H52B H 1.0692 0.0940 0.1028 0.050 Uiso 1 1 calc GR . . . .
H52C H 1.0634 0.0104 0.1672 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.2892(6) 0.2771(6) 0.3487(5) 0.0469(17) Uani 1 1 d . . . . .
H34A H 0.2323 0.2417 0.3053 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.2621 0.3128 0.3856 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.3418 0.2287 0.3814 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Ca1 3.5307(11) . ?
Co1 N3 1.928(4) . ?
Co1 N4 1.914(4) . ?
Co1 N2 1.915(4) . ?
Co1 N1 2.063(4) . ?
Co2 Ca1 3.5153(10) . ?
Co2 N8 1.933(4) . ?
Co2 N7 1.961(4) . ?
Co2 N5 2.066(4) . ?
Co2 N6 1.925(4) . ?
Ca1 O11 2.319(3) . ?
Ca1 O7 2.329(3) . ?
Ca1 O3 2.313(3) . ?
Ca1 O9 2.325(3) . ?
Ca1 O1 2.323(3) . ?
Ca1 O5 2.379(4) . ?
S2 O4 1.438(3) . ?
S2 O3 1.465(3) . ?
S2 N3 1.559(4) . ?
S2 C12 1.772(5) . ?
S1 O2 1.441(4) . ?
S1 O1 1.464(3) . ?
S1 N2 1.566(4) . ?
S1 C3 1.775(4) . ?
S5 O10 1.435(4) . ?
S5 O9 1.467(3) . ?
S5 N7 1.579(4) . ?
S5 C39 1.762(5) . ?
S6 O11 1.467(4) . ?
S6 O12 1.445(4) . ?
S6 N8 1.571(4) . ?
S6 C48 1.777(5) . ?
S4 O7 1.468(3) . ?
S4 O8 1.439(4) . ?
S4 N6 1.562(4) . ?
S4 C30 1.771(5) . ?
S3 O6 1.437(4) . ?
S3 O5 1.467(4) . ?
S3 N4 1.567(4) . ?
S3 C21 1.774(5) . ?
N3 C11 1.470(6) . ?
N4 C20 1.474(6) . ?
N8 C47 1.480(6) . ?
N2 C2 1.472(6) . ?
N7 C38 1.467(6) . ?
N1 C1 1.478(6) . ?
N1 C10 1.483(6) . ?
N1 C19 1.487(6) . ?
N5 C46 1.473(7) . ?
N5 C28 1.482(6) . ?
N5 C37 1.493(6) . ?
N6 C29 1.463(6) . ?
C48 C49 1.382(7) . ?
C48 C54 1.392(7) . ?
C12 C18 1.398(7) . ?
C12 C13 1.382(7) . ?
C30 C36 1.384(7) . ?
C30 C31 1.396(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(7) . ?
C3 C9 1.384(7) . ?
C3 C4 1.375(8) . ?
C21 C22 1.391(7) . ?
C21 C27 1.386(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.538(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.540(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.375(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(7) . ?
C42 C41 1.384(8) . ?
C42 C43 1.513(7) . ?
C42 C44 1.383(7) . ?
C45 H45 0.9500 . ?
C45 C39 1.388(7) . ?
C45 C44 1.381(7) . ?
C24 C26 1.404(8) . ?
C24 C23 1.382(8) . ?
C24 C25 1.511(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C33 C32 1.388(8) . ?
C33 C35 1.379(8) . ?
C33 C34 1.510(8) . ?
C39 C40 1.402(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(7) . ?
C14 C15 1.388(8) . ?
C51 C53 1.413(8) . ?
C51 C52 1.507(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.533(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.534(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(8) . ?
C17 C15 1.388(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.535(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.375(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.522(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40 H40 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.382(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(7) . ?
C18 H18 0.9500 . ?
C53 H53 0.9500 . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C35 1.373(7) . ?
C15 C16 1.514(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.381(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6 C8 1.384(10) . ?
C6 C5 1.371(9) . ?
C6 C7 1.504(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(8) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 Ca1 94.32(12) . . ?
N3 Co1 N1 85.31(16) . . ?
N4 Co1 Ca1 95.07(12) . . ?
N4 Co1 N3 115.61(18) . . ?
N4 Co1 N2 119.66(19) . . ?
N4 Co1 N1 86.00(16) . . ?
N2 Co1 Ca1 94.55(12) . . ?
N2 Co1 N3 122.78(17) . . ?
N2 Co1 N1 84.81(16) . . ?
N1 Co1 Ca1 178.92(12) . . ?
N8 Co2 Ca1 92.59(12) . . ?
N8 Co2 N7 120.63(18) . . ?
N8 Co2 N5 85.31(16) . . ?
N7 Co2 Ca1 96.36(11) . . ?
N7 Co2 N5 86.76(16) . . ?
N5 Co2 Ca1 176.83(11) . . ?
N6 Co2 Ca1 94.58(12) . . ?
N6 Co2 N8 119.86(18) . . ?
N6 Co2 N7 117.68(18) . . ?
N6 Co2 N5 84.43(16) . . ?
O11 Ca1 O7 91.33(12) . . ?
O11 Ca1 O9 85.26(12) . . ?
O11 Ca1 O1 85.48(13) . . ?
O11 Ca1 O5 171.64(13) . . ?
O7 Ca1 O5 82.28(12) . . ?
O3 Ca1 O11 98.04(12) . . ?
O3 Ca1 O7 169.84(13) . . ?
O3 Ca1 O9 86.40(12) . . ?
O3 Ca1 O1 88.30(12) . . ?
O3 Ca1 O5 88.74(12) . . ?
O9 Ca1 O7 98.33(12) . . ?
O9 Ca1 O5 90.31(12) . . ?
O1 Ca1 O7 88.54(12) . . ?
O1 Ca1 O9 168.59(13) . . ?
O1 Ca1 O5 99.67(13) . . ?
O4 S2 O3 114.9(2) . . ?
O4 S2 N3 114.4(2) . . ?
O4 S2 C12 105.5(2) . . ?
O3 S2 N3 105.5(2) . . ?
O3 S2 C12 106.0(2) . . ?
N3 S2 C12 110.3(2) . . ?
O2 S1 O1 116.4(2) . . ?
O2 S1 N2 115.2(2) . . ?
O2 S1 C3 106.6(2) . . ?
O1 S1 N2 104.4(2) . . ?
O1 S1 C3 105.2(2) . . ?
N2 S1 C3 108.5(2) . . ?
O10 S5 O9 115.9(2) . . ?
O10 S5 N7 114.2(2) . . ?
O10 S5 C39 105.7(2) . . ?
O9 S5 N7 104.8(2) . . ?
O9 S5 C39 105.4(2) . . ?
N7 S5 C39 110.6(2) . . ?
O11 S6 N8 105.5(2) . . ?
O11 S6 C48 105.5(2) . . ?
O12 S6 O11 115.7(2) . . ?
O12 S6 N8 114.5(2) . . ?
O12 S6 C48 106.2(2) . . ?
N8 S6 C48 109.0(2) . . ?
O7 S4 N6 104.7(2) . . ?
O7 S4 C30 106.6(2) . . ?
O8 S4 O7 115.8(2) . . ?
O8 S4 N6 115.0(2) . . ?
O8 S4 C30 106.7(2) . . ?
N6 S4 C30 107.5(2) . . ?
O6 S3 O5 116.2(2) . . ?
O6 S3 N4 114.2(2) . . ?
O6 S3 C21 105.5(2) . . ?
O5 S3 N4 105.1(2) . . ?
O5 S3 C21 106.9(2) . . ?
N4 S3 C21 108.6(2) . . ?
S6 O11 Ca1 158.0(2) . . ?
S4 O7 Ca1 160.5(2) . . ?
S2 O3 Ca1 158.5(2) . . ?
S5 O9 Ca1 164.5(2) . . ?
S1 O1 Ca1 160.1(2) . . ?
S3 O5 Ca1 159.6(2) . . ?
S2 N3 Co1 121.0(2) . . ?
C11 N3 Co1 115.4(3) . . ?
C11 N3 S2 123.6(3) . . ?
S3 N4 Co1 122.5(2) . . ?
C20 N4 Co1 115.2(3) . . ?
C20 N4 S3 121.8(3) . . ?
S6 N8 Co2 123.6(2) . . ?
C47 N8 Co2 114.1(3) . . ?
C47 N8 S6 119.1(3) . . ?
S1 N2 Co1 121.8(2) . . ?
C2 N2 Co1 115.8(3) . . ?
C2 N2 S1 121.9(3) . . ?
S5 N7 Co2 110.1(2) . . ?
C38 N7 Co2 111.5(3) . . ?
C38 N7 S5 121.0(3) . . ?
C1 N1 Co1 106.2(3) . . ?
C1 N1 C10 113.8(4) . . ?
C1 N1 C19 113.4(4) . . ?
C10 N1 Co1 105.1(3) . . ?
C10 N1 C19 112.4(4) . . ?
C19 N1 Co1 105.0(3) . . ?
C46 N5 Co2 106.3(3) . . ?
C46 N5 C28 113.0(4) . . ?
C46 N5 C37 113.5(4) . . ?
C28 N5 Co2 106.9(3) . . ?
C28 N5 C37 112.2(4) . . ?
C37 N5 Co2 104.1(3) . . ?
S4 N6 Co2 122.4(2) . . ?
C29 N6 Co2 116.2(3) . . ?
C29 N6 S4 121.4(3) . . ?
C49 C48 S6 120.1(4) . . ?
C49 C48 C54 121.1(5) . . ?
C54 C48 S6 118.7(4) . . ?
C18 C12 S2 117.4(4) . . ?
C13 C12 S2 122.5(4) . . ?
C13 C12 C18 120.0(5) . . ?
C36 C30 S4 120.0(4) . . ?
C36 C30 C31 120.3(5) . . ?
C31 C30 S4 119.7(4) . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.7(5) . . ?
C50 C49 H49 120.6 . . ?
C9 C3 S1 119.9(4) . . ?
C4 C3 S1 119.7(4) . . ?
C4 C3 C9 120.3(5) . . ?
C22 C21 S3 118.8(4) . . ?
C27 C21 S3 121.0(4) . . ?
C27 C21 C22 120.2(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.6(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 107.2(4) . . ?
N2 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N3 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
N3 C11 C10 107.9(4) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C48 C54 H54 120.5 . . ?
C53 C54 C48 119.0(5) . . ?
C53 C54 H54 120.5 . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(5) . . ?
C51 C50 H50 119.0 . . ?
C41 C42 C43 120.1(5) . . ?
C44 C42 C41 118.6(5) . . ?
C44 C42 C43 121.3(5) . . ?
C39 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C39 119.0(5) . . ?
C26 C24 C25 120.4(5) . . ?
C23 C24 C26 117.8(5) . . ?
C23 C24 C25 121.8(5) . . ?
N1 C10 C11 111.4(4) . . ?
N1 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C32 C33 C34 120.9(6) . . ?
C35 C33 C32 118.3(5) . . ?
C35 C33 C34 120.8(5) . . ?
C45 C39 S5 121.6(4) . . ?
C45 C39 C40 119.8(4) . . ?
C40 C39 S5 118.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.3(5) . . ?
C50 C51 C53 118.0(5) . . ?
C50 C51 C52 122.1(5) . . ?
C53 C51 C52 119.9(5) . . ?
N5 C46 H46A 109.4 . . ?
N5 C46 H46B 109.4 . . ?
N5 C46 C47 111.0(4) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
N1 C19 H19A 109.2 . . ?
N1 C19 H19B 109.2 . . ?
N1 C19 C20 112.0(4) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C15 121.1(5) . . ?
C15 C17 H17 119.4 . . ?
N7 C38 H38A 110.2 . . ?
N7 C38 H38B 110.2 . . ?
N7 C38 C37 107.8(4) . . ?
H38A C38 H38B 108.5 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
N6 C29 H29A 110.1 . . ?
N6 C29 H29B 110.1 . . ?
N6 C29 C28 108.2(4) . . ?
H29A C29 H29B 108.4 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
N8 C47 C46 107.7(4) . . ?
N8 C47 H47A 110.2 . . ?
N8 C47 H47B 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C24 C26 H26 119.4 . . ?
C27 C26 C24 121.3(5) . . ?
C27 C26 H26 119.4 . . ?
C12 C18 H18 120.0 . . ?
C17 C18 C12 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C54 C53 C51 121.1(5) . . ?
C54 C53 H53 119.5 . . ?
C51 C53 H53 119.5 . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.9(5) . . ?
C22 C23 H23 119.1 . . ?
C21 C27 H27 120.2 . . ?
C26 C27 C21 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N4 C20 C19 107.9(4) . . ?
N4 C20 H20A 110.1 . . ?
N4 C20 H20B 110.1 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
N5 C28 C29 111.7(4) . . ?
N5 C28 H28A 109.3 . . ?
N5 C28 H28B 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C30 C36 H36 120.4 . . ?
C35 C36 C30 119.3(5) . . ?
C35 C36 H36 120.4 . . ?
C14 C15 C17 118.3(5) . . ?
C14 C15 C16 121.8(6) . . ?
C17 C15 C16 119.8(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C35 H35 119.1 . . ?
C36 C35 C33 121.8(5) . . ?
C36 C35 H35 119.1 . . ?
C42 C44 H44 119.1 . . ?
C45 C44 C42 121.8(5) . . ?
C45 C44 H44 119.1 . . ?
C3 C9 H9 120.4 . . ?
C8 C9 C3 119.1(6) . . ?
C8 C9 H9 120.4 . . ?
N5 C37 C38 111.0(4) . . ?
N5 C37 H37A 109.4 . . ?
N5 C37 H37B 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C6 C7 120.1(6) . . ?
C5 C6 C8 118.8(5) . . ?
C5 C6 C7 121.1(7) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C9 C8 C6 120.9(5) . . ?
C9 C8 H8 119.5 . . ?
C6 C8 H8 119.5 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 N3 C11 C10 19.8(5) . . . . ?
Co1 N4 C20 C19 21.7(5) . . . . ?
Co1 N2 C2 C1 24.4(5) . . . . ?
Co1 N1 C1 C2 38.7(4) . . . . ?
Co1 N1 C10 C11 39.8(4) . . . . ?
Co1 N1 C19 C20 37.7(4) . . . . ?
Co2 N8 C47 C46 27.3(5) . . . . ?
Co2 N7 C38 C37 32.1(5) . . . . ?
Co2 N5 C46 C47 37.7(5) . . . . ?
Co2 N5 C28 C29 34.9(5) . . . . ?
Co2 N5 C37 C38 39.3(5) . . . . ?
Co2 N6 C29 C28 22.9(5) . . . . ?
S2 N3 C11 C10 -162.7(3) . . . . ?
S2 C12 C18 C17 -173.6(4) . . . . ?
S2 C12 C13 C14 172.5(4) . . . . ?
S1 N2 C2 C1 -162.8(3) . . . . ?
S1 C3 C9 C8 -176.5(4) . . . . ?
S1 C3 C4 C5 176.6(5) . . . . ?
S5 N7 C38 C37 164.1(3) . . . . ?
S5 C39 C40 C41 -175.4(4) . . . . ?
S6 N8 C47 C46 -172.3(4) . . . . ?
S6 C48 C49 C50 -176.4(4) . . . . ?
S6 C48 C54 C53 176.4(5) . . . . ?
S4 N6 C29 C28 -156.4(4) . . . . ?
S4 C30 C36 C35 176.9(4) . . . . ?
S4 C30 C31 C32 -176.4(5) . . . . ?
S3 N4 C20 C19 -150.3(4) . . . . ?
S3 C21 C22 C23 179.6(4) . . . . ?
S3 C21 C27 C26 -178.3(4) . . . . ?
O4 S2 O3 Ca1 164.5(5) . . . . ?
O4 S2 N3 Co1 -139.9(2) . . . . ?
O4 S2 N3 C11 42.7(4) . . . . ?
O4 S2 C12 C18 57.2(4) . . . . ?
O4 S2 C12 C13 -119.3(4) . . . . ?
O11 S6 N8 Co2 -11.1(3) . . . . ?
O11 S6 N8 C47 -169.5(4) . . . . ?
O11 S6 C48 C49 121.9(4) . . . . ?
O11 S6 C48 C54 -56.7(5) . . . . ?
O7 S4 N6 Co2 4.7(3) . . . . ?
O7 S4 N6 C29 -176.1(4) . . . . ?
O7 S4 C30 C36 131.1(4) . . . . ?
O7 S4 C30 C31 -51.8(5) . . . . ?
O3 S2 N3 Co1 -12.7(3) . . . . ?
O3 S2 N3 C11 169.9(4) . . . . ?
O3 S2 C12 C18 -65.0(4) . . . . ?
O3 S2 C12 C13 118.5(4) . . . . ?
O10 S5 O9 Ca1 -118.2(8) . . . . ?
O10 S5 N7 Co2 95.5(2) . . . . ?
O10 S5 N7 C38 -37.0(5) . . . . ?
O10 S5 C39 C45 -114.0(4) . . . . ?
O10 S5 C39 C40 61.6(4) . . . . ?
O9 S5 N7 Co2 -32.4(3) . . . . ?
O9 S5 N7 C38 -164.9(4) . . . . ?
O9 S5 C39 C45 9.2(4) . . . . ?
O9 S5 C39 C40 -175.1(4) . . . . ?
O12 S6 O11 Ca1 -130.6(5) . . . . ?
O12 S6 N8 Co2 117.2(3) . . . . ?
O12 S6 N8 C47 -41.2(4) . . . . ?
O12 S6 C48 C49 -1.4(5) . . . . ?
O12 S6 C48 C54 180.0(4) . . . . ?
O8 S4 O7 Ca1 -146.4(6) . . . . ?
O8 S4 N6 Co2 132.8(3) . . . . ?
O8 S4 N6 C29 -48.0(5) . . . . ?
O8 S4 C30 C36 6.8(5) . . . . ?
O8 S4 C30 C31 -176.1(4) . . . . ?
O2 S1 O1 Ca1 -160.4(6) . . . . ?
O2 S1 N2 Co1 132.1(3) . . . . ?
O2 S1 N2 C2 -40.2(5) . . . . ?
O2 S1 C3 C9 -23.0(5) . . . . ?
O2 S1 C3 C4 160.9(4) . . . . ?
O6 S3 O5 Ca1 132.5(6) . . . . ?
O6 S3 N4 Co1 -121.1(3) . . . . ?
O6 S3 N4 C20 50.3(5) . . . . ?
O6 S3 C21 C22 -43.2(4) . . . . ?
O6 S3 C21 C27 136.0(4) . . . . ?
O1 S1 N2 Co1 3.2(3) . . . . ?
O1 S1 N2 C2 -169.1(4) . . . . ?
O1 S1 C3 C9 101.1(4) . . . . ?
O1 S1 C3 C4 -75.0(5) . . . . ?
O5 S3 N4 Co1 7.4(3) . . . . ?
O5 S3 N4 C20 178.8(4) . . . . ?
O5 S3 C21 C22 -167.5(4) . . . . ?
O5 S3 C21 C27 11.8(5) . . . . ?
N3 S2 O3 Ca1 37.6(6) . . . . ?
N3 S2 C12 C18 -178.7(4) . . . . ?
N3 S2 C12 C13 4.8(5) . . . . ?
N3 C11 C10 N1 -39.9(5) . . . . ?
N4 S3 O5 Ca1 5.3(7) . . . . ?
N4 S3 C21 C22 79.6(4) . . . . ?
N4 S3 C21 C27 -101.2(4) . . . . ?
N8 S6 O11 Ca1 -3.0(6) . . . . ?
N8 S6 C48 C49 -125.2(4) . . . . ?
N8 S6 C48 C54 56.1(5) . . . . ?
N2 S1 O1 Ca1 -32.2(7) . . . . ?
N2 S1 C3 C9 -147.6(4) . . . . ?
N2 S1 C3 C4 36.3(5) . . . . ?
N7 S5 O9 Ca1 8.6(9) . . . . ?
N7 S5 C39 C45 121.9(4) . . . . ?
N7 S5 C39 C40 -62.4(4) . . . . ?
N7 C38 C37 N5 -48.5(6) . . . . ?
N1 C1 C2 N2 -41.6(5) . . . . ?
N1 C19 C20 N4 -39.8(6) . . . . ?
N5 C46 C47 N8 -43.1(6) . . . . ?
N6 S4 O7 Ca1 -18.7(7) . . . . ?
N6 S4 C30 C36 -117.1(4) . . . . ?
N6 S4 C30 C31 60.0(5) . . . . ?
N6 C29 C28 N5 -38.0(6) . . . . ?
C48 S6 O11 Ca1 112.4(6) . . . . ?
C48 S6 N8 Co2 -124.0(3) . . . . ?
C48 S6 N8 C47 77.6(4) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C48 C54 C53 C51 0.4(9) . . . . ?
C12 S2 O3 Ca1 -79.4(6) . . . . ?
C12 S2 N3 Co1 101.3(3) . . . . ?
C12 S2 N3 C11 -76.1(4) . . . . ?
C30 S4 O7 Ca1 95.1(7) . . . . ?
C30 S4 N6 Co2 -108.5(3) . . . . ?
C30 S4 N6 C29 70.7(4) . . . . ?
C30 C36 C35 C33 -0.7(8) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C49 C48 C54 C53 -2.2(8) . . . . ?
C49 C50 C51 C53 -1.4(8) . . . . ?
C49 C50 C51 C52 177.4(5) . . . . ?
C3 S1 O1 Ca1 82.0(7) . . . . ?
C3 S1 N2 Co1 -108.6(3) . . . . ?
C3 S1 N2 C2 79.1(4) . . . . ?
C3 C9 C8 C6 -0.8(9) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C21 S3 O5 Ca1 -110.0(6) . . . . ?
C21 S3 N4 Co1 121.6(3) . . . . ?
C21 S3 N4 C20 -67.1(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C1 N1 C10 C11 155.6(4) . . . . ?
C1 N1 C19 C20 -77.8(5) . . . . ?
C54 C48 C49 C50 2.2(7) . . . . ?
C50 C51 C53 C54 1.4(8) . . . . ?
C42 C41 C40 C39 1.8(9) . . . . ?
C45 C39 C40 C41 0.3(8) . . . . ?
C24 C26 C27 C21 -1.7(8) . . . . ?
C10 N1 C1 C2 -76.4(5) . . . . ?
C10 N1 C19 C20 151.4(4) . . . . ?
C39 S5 O9 Ca1 125.3(8) . . . . ?
C39 S5 N7 Co2 -145.4(2) . . . . ?
C39 S5 N7 C38 82.1(4) . . . . ?
C39 C45 C44 C42 0.6(8) . . . . ?
C46 N5 C28 C29 151.5(4) . . . . ?
C46 N5 C37 C38 -75.8(5) . . . . ?
C19 N1 C1 C2 153.5(4) . . . . ?
C19 N1 C10 C11 -73.8(5) . . . . ?
C41 C42 C44 C45 1.4(8) . . . . ?
C43 C42 C41 C40 178.4(5) . . . . ?
C43 C42 C44 C45 -179.6(5) . . . . ?
C22 C21 C27 C26 0.9(7) . . . . ?
C26 C24 C23 C22 0.2(8) . . . . ?
C18 C12 C13 C14 -3.9(7) . . . . ?
C18 C17 C15 C14 -4.5(9) . . . . ?
C18 C17 C15 C16 176.9(6) . . . . ?
C23 C24 C26 C27 1.1(8) . . . . ?
C27 C21 C22 C23 0.4(7) . . . . ?
C13 C12 C18 C17 3.0(8) . . . . ?
C13 C14 C15 C17 3.6(8) . . . . ?
C13 C14 C15 C16 -177.8(5) . . . . ?
C28 N5 C46 C47 -79.2(5) . . . . ?
C28 N5 C37 C38 154.5(4) . . . . ?
C36 C30 C31 C32 0.7(8) . . . . ?
C15 C14 C13 C12 0.6(8) . . . . ?
C15 C17 C18 C12 1.2(9) . . . . ?
C31 C30 C36 C35 -0.2(8) . . . . ?
C32 C33 C35 C36 1.1(9) . . . . ?
C35 C33 C32 C31 -0.6(9) . . . . ?
C44 C42 C41 C40 -2.6(8) . . . . ?
C44 C45 C39 S5 174.1(4) . . . . ?
C44 C45 C39 C40 -1.5(7) . . . . ?
C9 C3 C4 C5 0.6(8) . . . . ?
C37 N5 C46 C47 151.5(4) . . . . ?
C37 N5 C28 C29 -78.6(5) . . . . ?
C25 C24 C26 C27 179.7(5) . . . . ?
C25 C24 C23 C22 -178.3(5) . . . . ?
C4 C3 C9 C8 -0.4(8) . . . . ?
C8 C6 C5 C4 -1.7(10) . . . . ?
C5 C6 C8 C9 1.8(9) . . . . ?
C7 C6 C8 C9 -179.9(6) . . . . ?
C7 C6 C5 C4 180.0(6) . . . . ?
C52 C51 C53 C54 -177.4(6) . . . . ?
C34 C33 C32 C31 177.8(6) . . . . ?
C34 C33 C35 C36 -177.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 6/14/2013
_olex2_date_sample_submission    6/13/2013
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id MW03045
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.806(14)
2 0.194(14)

####################################################################### 
# 
# 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_CoMgCoBus
_database_code_depnum_ccdc_archive 'CCDC 1434438'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_CoMgCoBus           
;
PROBLEM: Check Calcd Positive Residual Density on Co1 1.79 eA-3
RESPONSE: A good absorption correction was applied. This structure was refined 
on high angle data for charge density. It is likely that this is 
physically real deformation density that is not modelled adequately 
using the spherical atom model.
;
# end Validation Reply Form
_audit_creation_date             2015-10-28
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H78 Co2 Mg1 N8 O12 S6'
_chemical_formula_sum            'C36 H78 Co2 Mg N8 O12 S6'
_chemical_formula_weight         1149.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.684(2)
_cell_length_b                   12.684(2)
_cell_length_c                   27.867(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3882.7(16)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.226
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.208
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            39376
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         45.276
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6105
_reflns_number_total             7192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+2.6549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-H1A \\sim C1-H1B \\sim C2-H2A \\sim C2-H2B
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uiso(H1A) = Uiso(H1B) = Uiso(H2A) = Uiso(H2B)
4.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 1.0000 0.37763(2) 0.00776(3) Uani 1 3 d S T P . .
S1 S 0.79053(2) 1.01255(2) 0.41967(2) 0.00852(3) Uani 1 1 d . . . . .
Mg1 Mg 1.0000 1.0000 0.5000 0.00735(8) Uani 1 6 d S T P . .
O1 O 0.86703(4) 1.01044(5) 0.45883(2) 0.01092(7) Uani 1 1 d . . . . .
O2 O 0.66752(5) 0.91046(5) 0.41822(2) 0.01515(8) Uani 1 1 d . . . . .
N1 N 1.0000 1.0000 0.30203(3) 0.01042(12) Uani 1 3 d S T P . .
N2 N 0.86568(5) 1.03196(6) 0.37236(2) 0.01179(8) Uani 1 1 d . . . . .
C1 C 0.91159(6) 1.03832(7) 0.28787(2) 0.01371(10) Uani 1 1 d D . . . .
H1A H 0.8805(13) 1.0072(13) 0.2575(3) 0.0204(16) Uiso 1 1 d D . . . .
H1B H 0.9532(13) 1.1230(7) 0.2853(5) 0.0204(16) Uiso 1 1 d D . . . .
C2 C 0.80862(6) 0.99426(8) 0.32468(2) 0.01581(11) Uani 1 1 d D . . . .
H2A H 0.7630(12) 0.9096(7) 0.3229(5) 0.0204(16) Uiso 1 1 d D . . . .
H2B H 0.7599(11) 1.0276(12) 0.3169(5) 0.0204(16) Uiso 1 1 d D . . . .
C3 C 0.77917(6) 1.14831(6) 0.42988(3) 0.01365(10) Uani 1 1 d . . . . .
C6 C 0.71304(10) 1.13434(10) 0.47736(3) 0.02475(16) Uani 1 1 d . . . . .
H6A H 0.7616 1.1299 0.5038 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.6335 1.0596 0.4766 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.7016 1.2045 0.4821 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.70694(10) 1.16005(9) 0.38833(3) 0.02426(16) Uani 1 1 d . . . . .
H4A H 0.6290 1.0842 0.3851 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.7535 1.1760 0.3585 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.6921 1.2275 0.3947 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.90812(9) 1.25666(8) 0.43224(4) 0.02757(18) Uani 1 1 d . . . . .
H5A H 0.9502 1.2634 0.4019 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.9523 1.2450 0.4586 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.9049 1.3313 0.4377 0.041 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1069(10) . ?
Co1 N2 1.9440(7) . ?
Co1 N2 1.9440(7) 3_675 ?
Co1 N2 1.9440(6) 2_765 ?
S1 O1 1.4694(5) . ?
S1 O2 1.4465(6) . ?
S1 N2 1.5725(6) . ?
S1 C3 1.8208(7) . ?
Mg1 O1 2.0981(5) 3_675 ?
Mg1 O1 2.0981(5) 12_656 ?
Mg1 O1 2.0981(5) 2_765 ?
Mg1 O1 2.0981(5) . ?
Mg1 O1 2.0981(5) 10_776 ?
Mg1 O1 2.0981(5) 11_566 ?
N1 C1 1.4814(8) 2_765 ?
N1 C1 1.4814(7) . ?
N1 C1 1.4814(8) 3_675 ?
N2 C2 1.4735(9) . ?
C1 H1A 0.933(7) . ?
C1 H1B 0.933(7) . ?
C1 C2 1.5300(10) . ?
C2 H2A 0.932(7) . ?
C2 H2B 0.933(7) . ?
C3 C6 1.5290(11) . ?
C3 C4 1.5291(11) . ?
C3 C5 1.5232(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 85.662(17) . . ?
N2 Co1 N1 85.662(17) 3_675 . ?
N2 Co1 N1 85.662(17) 2_765 . ?
N2 Co1 N2 119.433(5) . 3_675 ?
N2 Co1 N2 119.434(5) 3_675 2_765 ?
N2 Co1 N2 119.434(4) . 2_765 ?
O1 S1 N2 105.75(3) . . ?
O1 S1 C3 105.45(3) . . ?
O2 S1 O1 115.52(3) . . ?
O2 S1 N2 114.51(3) . . ?
O2 S1 C3 106.92(3) . . ?
N2 S1 C3 108.14(3) . . ?
O1 Mg1 O1 87.05(2) 12_656 . ?
O1 Mg1 O1 180.0 12_656 3_675 ?
O1 Mg1 O1 92.95(2) 2_765 3_675 ?
O1 Mg1 O1 92.95(2) 11_566 10_776 ?
O1 Mg1 O1 92.95(2) 2_765 . ?
O1 Mg1 O1 87.05(2) 2_765 10_776 ?
O1 Mg1 O1 87.05(2) 10_776 3_675 ?
O1 Mg1 O1 92.95(2) 11_566 12_656 ?
O1 Mg1 O1 87.05(2) 11_566 . ?
O1 Mg1 O1 92.95(2) 10_776 12_656 ?
O1 Mg1 O1 180.0 10_776 . ?
O1 Mg1 O1 87.05(2) 11_566 3_675 ?
O1 Mg1 O1 92.95(2) 3_675 . ?
O1 Mg1 O1 180.0 11_566 2_765 ?
O1 Mg1 O1 87.05(2) 2_765 12_656 ?
S1 O1 Mg1 165.08(3) . . ?
C1 N1 Co1 105.45(4) . . ?
C1 N1 Co1 105.45(4) 2_765 . ?
C1 N1 Co1 105.45(4) 3_675 . ?
C1 N1 C1 113.18(4) 2_765 3_675 ?
C1 N1 C1 113.17(4) 2_765 . ?
C1 N1 C1 113.18(4) 3_675 . ?
S1 N2 Co1 115.45(3) . . ?
C2 N2 Co1 109.88(4) . . ?
C2 N2 S1 122.97(5) . . ?
N1 C1 H1A 109.4(9) . . ?
N1 C1 H1B 108.2(10) . . ?
N1 C1 C2 110.45(6) . . ?
H1A C1 H1B 107.1(12) . . ?
C2 C1 H1A 110.5(9) . . ?
C2 C1 H1B 111.1(9) . . ?
N2 C2 C1 107.16(6) . . ?
N2 C2 H2A 110.0(9) . . ?
N2 C2 H2B 113.0(9) . . ?
C1 C2 H2A 108.0(9) . . ?
C1 C2 H2B 108.5(9) . . ?
H2A C2 H2B 109.9(13) . . ?
C6 C3 S1 108.90(5) . . ?
C6 C3 C4 110.24(7) . . ?
C4 C3 S1 107.96(5) . . ?
C5 C3 S1 107.64(5) . . ?
C5 C3 C6 110.27(8) . . ?
C5 C3 C4 111.73(7) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 N1 C1 C2 -32.26(6) . . . . ?
Co1 N2 C2 C1 -43.62(7) . . . . ?
S1 N2 C2 C1 175.18(5) . . . . ?
O1 S1 N2 Co1 16.74(4) . . . . ?
O1 S1 N2 C2 156.00(6) . . . . ?
O1 S1 C3 C6 -63.82(7) . . . . ?
O1 S1 C3 C4 176.49(6) . . . . ?
O1 S1 C3 C5 55.72(7) . . . . ?
O2 S1 O1 Mg1 111.12(13) . . . . ?
O2 S1 N2 Co1 -111.62(4) . . . . ?
O2 S1 N2 C2 27.64(7) . . . . ?
O2 S1 C3 C6 59.63(6) . . . . ?
O2 S1 C3 C4 -60.06(6) . . . . ?
O2 S1 C3 C5 179.18(6) . . . . ?
N1 C1 C2 N2 50.75(8) . . . . ?
N2 S1 O1 Mg1 -16.64(14) . . . . ?
N2 S1 C3 C6 -176.59(6) . . . . ?
N2 S1 C3 C4 63.72(6) . . . . ?
N2 S1 C3 C5 -57.05(7) . . . . ?
C1 N1 C1 C2 82.51(9) 2_765 . . . ?
C1 N1 C1 C2 -147.03(7) 3_675 . . . ?
C3 S1 O1 Mg1 -131.07(13) . . . . ?
C3 S1 N2 Co1 129.31(4) . . . . ?
C3 S1 N2 C2 -91.44(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with paratone oil'
_olex2_submission_original_sample_id MgCoBus
_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_CoSrCoBus
_database_code_depnum_ccdc_archive 'CCDC 1434439'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H78 Co2 N8 O12 S6 Sr1'
_chemical_formula_sum            'C36 H78 Co2 N8 O12 S6 Sr'
_chemical_formula_weight         1212.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.638(4)
_cell_length_b                   12.638(4)
_cell_length_c                   29.797(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4122(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.492
_cell_measurement_theta_min      3.224
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.7793.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.196
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2518
_reflns_number_total             2798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.065
_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)+(0.0619P)²+3.6001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
Uanis(N2) = Uanis(N2')
3. Same fragment restrains
{C1', C2', N2'} sigma for 1-2: 0.002, 1-3: 0.002
as
{C1, C2, N2}
4. Others
 Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(C2')=Sof(H2'B)=Sof(H2'A)=Sof(N2')=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(N2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C1'(H1'A,H1'B), C2'(H2'B,H2'A)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4C,H4B), C5(H5A,H5C,H5B), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2932(4) 0.7540(3) -0.04036(12) 0.0242(7) Uani 0.575(8) 1 d D . . A 1
H1A H 0.2048 0.7120 -0.0423 0.029 Uiso 0.575(8) 1 calc R . . A 1
H1B H 0.3263 0.7857 -0.0699 0.029 Uiso 0.575(8) 1 calc R . . A 1
C2 C 0.3377(4) 0.8594(3) -0.00689(10) 0.0242(7) Uani 0.575(8) 1 d D . . A 1
H2A H 0.4255 0.9123 -0.0094 0.029 Uiso 0.575(8) 1 calc R . . A 1
H2B H 0.2989 0.9075 -0.0129 0.029 Uiso 0.575(8) 1 calc R . . A 1
N2 N 0.3053(7) 0.8057(6) 0.03867(9) 0.0189(12) Uani 0.575(8) 1 d D . . A 1
C1' C 0.3440(5) 0.7857(5) -0.03684(16) 0.0221(10) Uani 0.425(8) 1 d D . . A 2
H1'A H 0.3187 0.7836 -0.0677 0.027 Uiso 0.425(8) 1 calc R . . A 2
H1'B H 0.4290 0.8493 -0.0344 0.027 Uiso 0.425(8) 1 calc R . . A 2
C2' C 0.2666(5) 0.8172(5) -0.00624(13) 0.0223(12) Uani 0.425(8) 1 d D . . A 2
H2'B H 0.2944 0.9038 -0.0080 0.027 Uiso 0.425(8) 1 calc R . . A 2
H2'A H 0.1816 0.7721 -0.0154 0.027 Uiso 0.425(8) 1 calc R . . A 2
N2' N 0.2801(11) 0.7835(9) 0.04016(11) 0.0189(12) Uani 0.425(8) 1 d D . . A 2
C3 C 0.14268(16) 0.84417(17) 0.09212(7) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.0979(2) 0.8815(2) 0.05063(9) 0.0446(6) Uani 1 1 d . . . . .
H4A H 0.0200 0.8743 0.0569 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.0897 0.8289 0.0260 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.1557 0.9645 0.0429 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.1481(2) 0.9191(2) 0.13309(9) 0.0417(5) Uani 1 1 d . . . . .
H5A H 0.2035 1.0041 0.1274 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.1759 0.8934 0.1586 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.0681 0.9070 0.1391 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.06080(18) 0.70730(19) 0.10117(9) 0.0352(5) Uani 1 1 d . . . . .
H6A H -0.0223 0.6888 0.1046 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.0871 0.6858 0.1282 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.0663 0.6616 0.0764 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.3333 0.6667 -0.02557(8) 0.0195(5) Uani 1 3 d S T P . .
O1 O 0.32929(11) 0.82563(11) 0.11970(4) 0.0188(2) Uani 1 1 d . . . . .
O2 O 0.37072(13) 1.00504(12) 0.07356(5) 0.0274(3) Uani 1 1 d . . . . .
S1 S 0.29655(4) 0.87464(3) 0.08069(2) 0.01751(10) Uani 1 1 d . . . . .
Co1 Co 0.3333 0.6667 0.04447(2) 0.01458(10) Uani 1 3 d S T P A .
Sr1 Sr 0.3333 0.6667 0.1667 0.01427(10) Uani 1 6 d S T P . .


_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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.529(3) . ?
C1 N1 1.493(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N2 1.481(3) . ?
N2 S1 1.561(4) . ?
N2 Co1 1.965(6) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C1' C2' 1.529(4) . ?
C1' N1 1.480(5) . ?
C2' H2'B 0.9700 . ?
C2' H2'A 0.9700 . ?
C2' N2' 1.481(3) . ?
N2' S1 1.609(7) . ?
N2' Co1 1.909(9) . ?
C3 C4 1.529(3) . ?
C3 C5 1.526(3) . ?
C3 C6 1.532(3) . ?
C3 S1 1.8158(19) . ?
C4 H4A 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N1 C1 1.493(4) 3_565 ?
N1 C1 1.493(4) 2_665 ?
N1 C1' 1.480(5) 3_565 ?
N1 C1' 1.480(5) 2_665 ?
N1 Co1 2.087(3) . ?
O1 S1 1.4706(12) . ?
O1 Sr1 2.4697(13) 13_565 ?
O1 Sr1 2.4697(13) . ?
O2 S1 1.4474(14) . ?
Co1 N2 1.965(6) 2_665 ?
Co1 N2 1.965(6) 3_565 ?
Co1 N2' 1.909(9) 2_665 ?
Co1 N2' 1.909(9) 3_565 ?
Co1 Sr1 3.6411(10) 13_565 ?
Co1 Sr1 3.6411(10) . ?
Sr1 O1 2.4697(13) 15 ?
Sr1 O1 2.4697(13) 14_455 ?
Sr1 O1 2.4697(13) 13_565 ?
Sr1 O1 2.4697(13) 2_665 ?

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
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.8(3) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C2 C1 107.5(3) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C2 N2 S1 124.0(4) . . ?
C2 N2 Co1 111.0(3) . . ?
S1 N2 Co1 121.6(2) . . ?
H1'A C1' H1'B 107.8 . . ?
C2' C1' H1'A 109.1 . . ?
C2' C1' H1'B 109.1 . . ?
N1 C1' H1'A 109.1 . . ?
N1 C1' H1'B 109.1 . . ?
N1 C1' C2' 112.6(3) . . ?
C1' C2' H2'B 110.2 . . ?
C1' C2' H2'A 110.2 . . ?
H2'B C2' H2'A 108.5 . . ?
N2' C2' C1' 107.6(3) . . ?
N2' C2' H2'B 110.2 . . ?
N2' C2' H2'A 110.2 . . ?
C2' N2' S1 119.2(5) . . ?
C2' N2' Co1 114.9(4) . . ?
S1 N2' Co1 122.3(4) . . ?
C4 C3 C6 110.19(17) . . ?
C4 C3 S1 107.79(15) . . ?
C5 C3 C4 111.34(18) . . ?
C5 C3 C6 110.82(19) . . ?
C5 C3 S1 107.93(13) . . ?
C6 C3 S1 108.65(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 N1 C1 111.67(15) . 3_565 ?
C1 N1 C1 111.67(15) 2_665 3_565 ?
C1 N1 C1 111.67(15) . 2_665 ?
C1 N1 Co1 107.17(16) 2_665 . ?
C1 N1 Co1 107.17(16) . . ?
C1 N1 Co1 107.17(16) 3_565 . ?
C1' N1 C1' 115.01(16) . 3_565 ?
C1' N1 C1' 115.01(16) . 2_665 ?
C1' N1 C1' 115.01(16) 2_665 3_565 ?
C1' N1 Co1 103.1(2) 2_665 . ?
C1' N1 Co1 103.1(2) 3_565 . ?
C1' N1 Co1 103.1(2) . . ?
S1 O1 Sr1 156.23(7) . 13_565 ?
S1 O1 Sr1 156.23(7) . . ?
Sr1 O1 Sr1 0.0 13_565 . ?
N2 S1 C3 113.6(3) . . ?
N2' S1 C3 104.3(4) . . ?
O1 S1 N2 106.6(2) . . ?
O1 S1 N2' 104.8(2) . . ?
O1 S1 C3 105.04(8) . . ?
O2 S1 N2 109.4(2) . . ?
O2 S1 N2' 118.9(3) . . ?
O2 S1 C3 106.51(8) . . ?
O2 S1 O1 115.93(8) . . ?
N2 Co1 N2 119.23(2) . 2_665 ?
N2 Co1 N2 119.24(2) . 3_565 ?
N2 Co1 N2 119.24(2) 2_665 3_565 ?
N2 Co1 N1 84.96(8) . . ?
N2 Co1 N1 84.96(8) 2_665 . ?
N2 Co1 N1 84.96(8) 3_565 . ?
N2 Co1 Sr1 95.04(8) . 13_565 ?
N2 Co1 Sr1 95.04(8) 3_565 13_565 ?
N2 Co1 Sr1 95.04(8) 2_665 13_565 ?
N2 Co1 Sr1 95.04(8) 3_565 . ?
N2 Co1 Sr1 95.04(8) . . ?
N2 Co1 Sr1 95.04(8) 2_665 . ?
N2' Co1 N2' 119.55(2) 2_665 3_565 ?
N2' Co1 N2' 119.55(2) . 2_665 ?
N2' Co1 N2' 119.55(2) . 3_565 ?
N2' Co1 N1 86.14(10) 2_665 . ?
N2' Co1 N1 86.14(10) . . ?
N2' Co1 N1 86.14(10) 3_565 . ?
N2' Co1 Sr1 93.86(10) 3_565 13_565 ?
N2' Co1 Sr1 93.86(10) 3_565 . ?
N2' Co1 Sr1 93.86(10) 2_665 . ?
N2' Co1 Sr1 93.86(10) 2_665 13_565 ?
N2' Co1 Sr1 93.86(10) . . ?
N2' Co1 Sr1 93.86(10) . 13_565 ?
N1 Co1 Sr1 180.0 . . ?
N1 Co1 Sr1 180.0 . 13_565 ?
Sr1 Co1 Sr1 0.0 13_565 . ?
O1 Sr1 O1 91.05(4) 15 14_455 ?
O1 Sr1 O1 91.05(4) 15 13_565 ?
O1 Sr1 O1 180.00(6) 14_455 2_665 ?
O1 Sr1 O1 91.05(4) . 2_665 ?
O1 Sr1 O1 88.95(4) 14_455 . ?
O1 Sr1 O1 88.95(4) 15 2_665 ?
O1 Sr1 O1 91.05(4) 14_455 13_565 ?
O1 Sr1 O1 88.95(4) 15 . ?
O1 Sr1 O1 180.0 . 13_565 ?
O1 Sr1 O1 88.95(4) 13_565 2_665 ?

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
C1 C2 N2 S1 -160.2(6) . . . . ?
C1 C2 N2 Co1 40.4(5) . . . . ?
C2 C1 N1 C1 -83.9(5) . . . 3_565 ?
C2 C1 N1 C1 150.2(3) . . . 2_665 ?
C2 C1 N1 Co1 33.2(4) . . . . ?
C2 N2 S1 C3 95.0(6) . . . . ?
C2 N2 S1 O1 -149.8(5) . . . . ?
C2 N2 S1 O2 -23.8(7) . . . . ?
C1' C2' N2' S1 137.8(8) . . . . ?
C1' C2' N2' Co1 -21.0(9) . . . . ?
C2' C1' N1 C1' 71.0(8) . . . 2_665 ?
C2' C1' N1 C1' -152.0(4) . . . 3_565 ?
C2' C1' N1 Co1 -40.5(5) . . . . ?
C2' N2' S1 C3 79.9(8) . . . . ?
C2' N2' S1 O1 -170.0(7) . . . . ?
C2' N2' S1 O2 -38.5(10) . . . . ?
C4 C3 S1 N2 -58.4(2) . . . . ?
C4 C3 S1 N2' -64.5(3) . . . . ?
C4 C3 S1 O1 -174.44(14) . . . . ?
C4 C3 S1 O2 62.07(16) . . . . ?
C5 C3 S1 N2 -178.7(2) . . . . ?
C5 C3 S1 N2' 175.1(3) . . . . ?
C5 C3 S1 O1 65.19(16) . . . . ?
C5 C3 S1 O2 -58.30(16) . . . . ?
C6 C3 S1 N2 61.0(3) . . . . ?
C6 C3 S1 N2' 54.9(3) . . . . ?
C6 C3 S1 O1 -55.04(16) . . . . ?
C6 C3 S1 O2 -178.53(15) . . . . ?
N1 C1 C2 N2 -48.6(6) . . . . ?
N1 C1' C2' N2' 42.0(8) . . . . ?
Co1 N2 S1 C3 -107.7(4) . . . . ?
Co1 N2 S1 O1 7.5(6) . . . . ?
Co1 N2 S1 O2 133.5(4) . . . . ?
Co1 N2' S1 C3 -123.0(6) . . . . ?
Co1 N2' S1 O1 -12.8(7) . . . . ?
Co1 N2' S1 O2 118.6(5) . . . . ?
Sr1 O1 S1 N2 -39.8(4) 13_565 . . . ?
Sr1 O1 S1 N2 -39.8(4) . . . . ?
Sr1 O1 S1 N2' -28.6(5) 13_565 . . . ?
Sr1 O1 S1 N2' -28.6(5) . . . . ?
Sr1 O1 S1 C3 81.03(19) 13_565 . . . ?
Sr1 O1 S1 C3 81.03(19) . . . . ?
Sr1 O1 S1 O2 -161.73(16) . . . . ?
Sr1 O1 S1 O2 -161.73(16) 13_565 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW-03-050
_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_cmw04bucots
_database_code_depnum_ccdc_archive 'CCDC 1434440'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_audit_creation_date             2015-10-25
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H69 Co N5 O6 S3'
_chemical_formula_sum            'C43 H69 Co N5 O6 S3'
_chemical_formula_weight         907.17
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2734(9)
_cell_length_b                   14.8425(9)
_cell_length_c                   21.9158(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.4610(10)
_cell_angle_gamma                90
_cell_volume                     4533.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.551
_cell_measurement_theta_min      2.346
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8727.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.382
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            104077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         1.562
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10880
_reflns_number_total             13895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         1.983
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         13895
_refine_ls_number_restraints     561
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+13.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C1B \\sim S1-C1A
 with sigma of 0.004
 C41B-C40 \\sim C41-C40
 with sigma of 0.005
 C20A-C19A \\sim C20B-C19B
 with sigma of 0.004
 C11B-C10B \\sim C9A-C8A \\sim C20B-C19B
 with sigma of 0.005
 N1-C8B \\sim N1-C8A
 with sigma of 0.005
 S3B-C21A \\sim S3B-C21B
 with sigma of 0.004
 S3B-N4B \\sim S3A-N4A
 with sigma of 0.02
 S3A-C21B \\sim S3B-C21A
 with sigma of 0.02
 N4A-C20A \\sim N4B-C20B
 with sigma of 0.004
3. Restrained planarity
 C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.004
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.004
 C21A, C22A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.004
 C21B, C22B, C23B, C24B, C25B, C26B, C27B
 with sigma of 0.004
4. Uiso/Uaniso restraints and constraints
C2A \\sim C2B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C3A \\sim C3B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C5A \\sim C5B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C6A \\sim C6B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C4A \\sim C4B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C7A \\sim C7B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C1A \\sim C1B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C20A \\sim C20B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C19A \\sim C19B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N2A \\sim N2B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C10A \\sim C10B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.002
C11A \\sim C11B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C9A \\sim C9B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C8A \\sim C8B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
S3A \\sim S3B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O5A \\sim O5B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O6A \\sim O6B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N4A \\sim N4B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.002
C21A \\sim C21B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C22A \\sim C22B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C23A \\sim C23B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C24A \\sim C24B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C25A \\sim C25B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C26A \\sim C26B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C27A \\sim C27B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C41B \\sim C41: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C42B \\sim C42: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C43 \\sim C43B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C19A \\sim C19B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O5A \\sim O5B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.004
Uanis(N4B) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(S3A) \\sim Ueq, Uanis(S3B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(C41B) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C8A) = Uanis(C8B)
Uanis(C9B) = Uanis(C9A)
Uanis(C20A) = Uanis(C20B)
Uanis(C27B) = Uanis(C27A)
5. Rigid body (RIGU) restrains
 N2A, C9A, C8A, N1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C19A, N2A, C9A, C10A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C8B, C9B, N2B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10B, C11B, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C19B, N2B, C9B, C10B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C21A, C22A, C23A, C24A, C25A, C26A, C27A, O6A, O5A, S3A, N4A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4B, S3B, O5B, O6B, C21B, C22B, C23B, C24B, C25B, C26B, C27B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4A, C20A, C19A, N2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C41, C42, C42B, C43, C41B, C43B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{N4B, S3B, O5B, O6B, C21B, C22B, C23B, C24B, C25B, C26B, C27B} sigma for 1-2:
0.002, 1-3: 0.002
as
{N4A, S3A, O5A, O6A, C21A, C22A, C23A, C24A, C25A, C26A, C27A}
{N2B, C9B, C8B, C10B, C11B, C19B, C20B} sigma for 1-2: 0.002, 1-3: 0.002
as
{N2A, C9A, C8A, C10A, C11A, C19A, C20A}
{C1B, C2B, C3B, C4B, C5B, C6B, C7B} sigma for 1-2: 0.002, 1-3: 0.002
as
{C1A, C2A, C3A, C4A, C5A, C6A, C7A}
{C41B, C42B, C43B} sigma for 1-2: 0.002, 1-3: 0.002
as
{C41, C42, C43}
7. Others
 Sof(N4B)=Sof(S3B)=Sof(O5B)=Sof(O6B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=
 Sof(H23B)=Sof(C24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(N2B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=
 Sof(H11D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C1B)=
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(H40C)=Sof(H40D)=Sof(C41B)=
 Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(N4A)=Sof(S3A)=Sof(O5A)=Sof(O6A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=
 Sof(H11B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C1A)=
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(H40A)=Sof(H40B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C8A(H8AA,H8AB), C10A(H10A,H10B), C11A(H11A,H11B), C19A(H19A,
 H19B), C20A(H20A,H20B), C9B(H9BA,H9BB), C8B(H8BA,H8BB), C10B(H10C,H10D),
 C11B(H11C,H11D), C19B(H19C,H19D), C20B(H20C,H20D), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C32(H3,H2), C33(H33A,H33B), C34(H34A,H34B), C36(H4,H1),
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C40(H40C,H40D), C41(H41A,H41B),
  C42(H42A,H42B), C41B(H41C,H41D), C42B(H42C,H42D)
8.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C22A(H22A), C23A(H23A), C25A(H25A),
 C26A(H26A), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C22B(H22B), C23B(H23B),
 C25B(H25B), C26B(H26B), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B)
8.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C27A(H27A,H27B,H27C), C7A(H7AA,H7AB,H7AC), C27B(H27D,
 H27E,H27F), C7B(H7BA,H7BB,H7BC), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C),
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C43B(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63128(2) 0.55781(3) 0.76404(2) 0.01784(10) Uani 1 1 d . . . . .
S1 S 0.41941(4) 0.57950(4) 0.68202(3) 0.01768(13) Uani 1 1 d D . . . .
S2 S 0.66850(5) 0.41790(5) 0.87678(3) 0.02198(14) Uani 1 1 d . . . . .
O1 O 0.42414(15) 0.48225(14) 0.68638(10) 0.0251(4) Uani 1 1 d . . . . .
O2 O 0.33030(14) 0.62160(17) 0.68837(10) 0.0292(5) Uani 1 1 d . . . . .
O3 O 0.63423(16) 0.40273(17) 0.93364(11) 0.0320(5) Uani 1 1 d . . . . .
O4 O 0.63538(16) 0.35670(16) 0.82524(11) 0.0310(5) Uani 1 1 d . . . . .
N1 N 0.50862(16) 0.61857(15) 0.73006(11) 0.0189(4) Uani 1 1 d D U . . .
N3 N 0.64806(16) 0.51702(17) 0.85129(11) 0.0216(4) Uani 1 1 d . U . . .
C12 C 0.79524(19) 0.40760(18) 0.89839(12) 0.0194(5) Uani 1 1 d . . . . .
C13 C 0.8473(2) 0.41243(19) 0.85128(13) 0.0218(5) Uani 1 1 d . . . . .
H13 H 0.8148 0.4177 0.8088 0.026 Uiso 1 1 calc R . . . .
C14 C 0.9465(2) 0.4095(2) 0.86683(13) 0.0232(5) Uani 1 1 d . . . . .
H14 H 0.9818 0.4131 0.8348 0.028 Uiso 1 1 calc R . . . .
C15 C 0.9955(2) 0.4012(2) 0.92893(14) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.9428(2) 0.3973(2) 0.97511(14) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.9753 0.3925 1.0176 0.034 Uiso 1 1 calc R . . . .
C17 C 0.8432(2) 0.4002(2) 0.96030(13) 0.0234(5) Uani 1 1 d . . . . .
H17 H 0.8081 0.3971 0.9925 0.028 Uiso 1 1 calc R . . . .
C18 C 1.1039(2) 0.3980(3) 0.94472(18) 0.0461(10) Uani 1 1 d . . . . .
H18A H 1.1259 0.3450 0.9250 0.069 Uiso 1 1 calc GR . . . .
H18B H 1.1267 0.3942 0.9901 0.069 Uiso 1 1 calc GR . . . .
H18C H 1.1294 0.4527 0.9292 0.069 Uiso 1 1 calc GR . . . .
N4A N 0.7435(3) 0.5691(3) 0.72522(17) 0.0226(7) Uani 0.5813(19) 1 d D U P A 1
S3A S 0.78283(14) 0.49975(13) 0.68260(8) 0.0233(4) Uani 0.5813(19) 1 d D U P A
1
O5A O 0.7131(3) 0.4272(2) 0.6679(2) 0.0319(9) Uani 0.5813(19) 1 d D U P A 1
O6A O 0.8807(3) 0.4727(4) 0.70731(19) 0.0360(10) Uani 0.5813(19) 1 d D U P A 1
C21A C 0.7829(3) 0.5541(2) 0.61015(15) 0.0214(9) Uani 0.5813(19) 1 d D U P A 1
C22A C 0.8129(3) 0.6423(3) 0.6037(2) 0.0325(10) Uani 0.5813(19) 1 d D U P A 1
H22A H 0.8402 0.6768 0.6396 0.039 Uiso 0.5813(19) 1 calc R . P A 1
C23A C 0.8025(3) 0.6795(3) 0.5444(2) 0.0305(10) Uani 0.5813(19) 1 d D U P A 1
H23A H 0.8228 0.7396 0.5401 0.037 Uiso 0.5813(19) 1 calc R . P A 1
C24A C 0.7633(3) 0.6307(3) 0.49186(18) 0.0276(10) Uani 0.5813(19) 1 d D U P A 1
C25A C 0.7335(3) 0.5423(3) 0.4992(2) 0.0371(11) Uani 0.5813(19) 1 d D U P A 1
H25A H 0.7060 0.5076 0.4634 0.045 Uiso 0.5813(19) 1 calc R . P A 1
C26A C 0.7435(3) 0.5051(3) 0.5577(2) 0.0373(11) Uani 0.5813(19) 1 d D U P A 1
H26A H 0.7230 0.4450 0.5619 0.045 Uiso 0.5813(19) 1 calc R . P A 1
C27A C 0.7510(4) 0.6701(4) 0.4269(2) 0.0338(11) Uani 0.5813(19) 1 d D U P A 1
H27A H 0.7223 0.7302 0.4261 0.051 Uiso 0.5813(19) 1 calc GR . P A 1
H27B H 0.7089 0.6310 0.3969 0.051 Uiso 0.5813(19) 1 calc GR . P A 1
H27C H 0.8137 0.6746 0.4158 0.051 Uiso 0.5813(19) 1 calc GR . P A 1
N2A N 0.6774(3) 0.6817(3) 0.80331(17) 0.0194(8) Uani 0.5813(19) 1 d D U P A 1
C9A C 0.5892(3) 0.7370(3) 0.7970(2) 0.0250(8) Uani 0.5813(19) 1 d D U P A 1
H9AA H 0.6063 0.8017 0.7999 0.030 Uiso 0.5813(19) 1 calc R . P A 1
H9AB H 0.5565 0.7226 0.8313 0.030 Uiso 0.5813(19) 1 calc R . P A 1
C8A C 0.5220(3) 0.7177(3) 0.7342(2) 0.0229(9) Uani 0.5813(19) 1 d D U P A 1
H8AA H 0.4596 0.7482 0.7316 0.027 Uiso 0.5813(19) 1 calc R . P A 1
H8AB H 0.5505 0.7396 0.6995 0.027 Uiso 0.5813(19) 1 calc R . P A 1
C10A C 0.7217(3) 0.6637(3) 0.8698(2) 0.0213(7) Uani 0.5813(19) 1 d D U P A 1
H10A H 0.7207 0.7193 0.8946 0.026 Uiso 0.5813(19) 1 calc R . P A 1
H10B H 0.7894 0.6453 0.8737 0.026 Uiso 0.5813(19) 1 calc R . P A 1
C11A C 0.6669(10) 0.5890(5) 0.8951(3) 0.0235(13) Uani 0.5813(19) 1 d D U P A 1
H11A H 0.7054 0.5666 0.9354 0.028 Uiso 0.5813(19) 1 calc R . P A 1
H11B H 0.6057 0.6130 0.9027 0.028 Uiso 0.5813(19) 1 calc R . P A 1
C19A C 0.7462(3) 0.7199(3) 0.7689(2) 0.0260(8) Uani 0.5813(19) 1 d D U P A 1
H19A H 0.7870 0.7654 0.7951 0.031 Uiso 0.5813(19) 1 calc R . P A 1
H19B H 0.7111 0.7499 0.7304 0.031 Uiso 0.5813(19) 1 calc R . P A 1
C20A C 0.8089(3) 0.6441(3) 0.7520(2) 0.0261(8) Uani 0.5813(19) 1 d D U P A 1
H20A H 0.8452 0.6656 0.7211 0.031 Uiso 0.5813(19) 1 calc R . P A 1
H20B H 0.8553 0.6234 0.7898 0.031 Uiso 0.5813(19) 1 calc R . P A 1
C1A C 0.4368(3) 0.6025(3) 0.60540(16) 0.0198(11) Uani 0.5813(19) 1 d D U P A 1
C2A C 0.3831(3) 0.6682(3) 0.5689(2) 0.0271(9) Uani 0.5813(19) 1 d D U P A 1
H2A H 0.3371 0.7020 0.5848 0.032 Uiso 0.5813(19) 1 calc R . P A 1
C3A C 0.3967(3) 0.6845(3) 0.5089(2) 0.0298(10) Uani 0.5813(19) 1 d D U P A 1
H3A H 0.3593 0.7297 0.4842 0.036 Uiso 0.5813(19) 1 calc R . P A 1
C4A C 0.4626(3) 0.6370(3) 0.48458(18) 0.0267(13) Uani 0.5813(19) 1 d D U P A 1
C5A C 0.5172(3) 0.5697(3) 0.5219(2) 0.0322(10) Uani 0.5813(19) 1 d D U P A 1
H5A H 0.5630 0.5359 0.5058 0.039 Uiso 0.5813(19) 1 calc R . P A 1
C6A C 0.5046(3) 0.5525(3) 0.5821(2) 0.0285(10) Uani 0.5813(19) 1 d D U P A 1
H6A H 0.5415 0.5073 0.6071 0.034 Uiso 0.5813(19) 1 calc R . P A 1
C7A C 0.4768(4) 0.6552(5) 0.4192(2) 0.0421(16) Uani 0.5813(19) 1 d D U P A 1
H7AA H 0.4204 0.6344 0.3886 0.063 Uiso 0.5813(19) 1 calc GR . P A 1
H7AB H 0.5339 0.6230 0.4128 0.063 Uiso 0.5813(19) 1 calc GR . P A 1
H7AC H 0.4853 0.7201 0.4139 0.063 Uiso 0.5813(19) 1 calc GR . P A 1
N4B N 0.7414(4) 0.5888(3) 0.72652(19) 0.0221(9) Uani 0.4187(19) 1 d D U P A 2
S3B S 0.79853(18) 0.52276(18) 0.69143(10) 0.0243(6) Uani 0.4187(19) 1 d D U P A
2
O5B O 0.7501(4) 0.4361(3) 0.6868(3) 0.0290(11) Uani 0.4187(19) 1 d D U P A 2
O6B O 0.9001(3) 0.5218(4) 0.7173(2) 0.0276(11) Uani 0.4187(19) 1 d D U P A 2
C21B C 0.7839(3) 0.5629(3) 0.61324(16) 0.0199(11) Uani 0.4187(19) 1 d D U P A 2
C22B C 0.7334(3) 0.6413(3) 0.5917(2) 0.0250(11) Uani 0.4187(19) 1 d D U P A 2
H22B H 0.7005 0.6736 0.6181 0.030 Uiso 0.4187(19) 1 calc R . P A 2
C23B C 0.7314(4) 0.6720(3) 0.5318(2) 0.0254(11) Uani 0.4187(19) 1 d D U P A 2
H23B H 0.6968 0.7254 0.5174 0.030 Uiso 0.4187(19) 1 calc R . P A 2
C24B C 0.7786(4) 0.6266(3) 0.49276(18) 0.0252(12) Uani 0.4187(19) 1 d D U P A 2
C25B C 0.8288(4) 0.5482(4) 0.5148(2) 0.0253(11) Uani 0.4187(19) 1 d D U P A 2
H25B H 0.8619 0.5160 0.4884 0.030 Uiso 0.4187(19) 1 calc R . P A 2
C26B C 0.8308(4) 0.5170(3) 0.5745(2) 0.0250(11) Uani 0.4187(19) 1 d D U P A 2
H26B H 0.8649 0.4633 0.5888 0.030 Uiso 0.4187(19) 1 calc R . P A 2
C27B C 0.7765(6) 0.6596(5) 0.4271(2) 0.0338(11) Uani 0.4187(19) 1 d D U P A 2
H27D H 0.7264 0.6274 0.3975 0.051 Uiso 0.4187(19) 1 calc GR . P A 2
H27E H 0.8389 0.6483 0.4167 0.051 Uiso 0.4187(19) 1 calc GR . P A 2
H27F H 0.7629 0.7244 0.4246 0.051 Uiso 0.4187(19) 1 calc GR . P A 2
N2B N 0.6605(3) 0.6923(3) 0.8084(2) 0.0218(11) Uani 0.4187(19) 1 d D U P A 2
C9B C 0.5937(4) 0.7582(4) 0.7709(3) 0.0250(8) Uani 0.4187(19) 1 d D U P A 2
H9BA H 0.6206 0.7799 0.7355 0.030 Uiso 0.4187(19) 1 calc R . P A 2
H9BB H 0.5857 0.8107 0.7971 0.030 Uiso 0.4187(19) 1 calc R . P A 2
C8B C 0.4966(4) 0.7140(3) 0.7460(3) 0.0229(9) Uani 0.4187(19) 1 d D U P A 2
H8BA H 0.4573 0.7178 0.7780 0.027 Uiso 0.4187(19) 1 calc R . P A 2
H8BB H 0.4625 0.7467 0.7083 0.027 Uiso 0.4187(19) 1 calc R . P A 2
C10B C 0.6439(4) 0.6849(5) 0.8728(3) 0.0290(9) Uani 0.4187(19) 1 d D U P A 2
H10C H 0.5749 0.6935 0.8720 0.035 Uiso 0.4187(19) 1 calc R . P A 2
H10D H 0.6804 0.7325 0.8994 0.035 Uiso 0.4187(19) 1 calc R . P A 2
C11B C 0.6760(15) 0.5923(6) 0.9000(4) 0.0259(16) Uani 0.4187(19) 1 d D U P A 2
H11C H 0.6463 0.5802 0.9360 0.031 Uiso 0.4187(19) 1 calc R . P A 2
H11D H 0.7465 0.5923 0.9154 0.031 Uiso 0.4187(19) 1 calc R . P A 2
C19B C 0.7618(4) 0.7116(5) 0.8080(2) 0.0282(9) Uani 0.4187(19) 1 d D U P A 2
H19C H 0.8042 0.6809 0.8437 0.034 Uiso 0.4187(19) 1 calc R . P A 2
H19D H 0.7738 0.7773 0.8125 0.034 Uiso 0.4187(19) 1 calc R . P A 2
C20B C 0.7840(4) 0.6785(5) 0.7466(3) 0.0261(8) Uani 0.4187(19) 1 d D U P A 2
H20C H 0.7595 0.7231 0.7134 0.031 Uiso 0.4187(19) 1 calc R . P A 2
H20D H 0.8545 0.6748 0.7513 0.031 Uiso 0.4187(19) 1 calc R . P A 2
C1B C 0.4302(4) 0.6140(3) 0.60650(17) 0.0156(13) Uani 0.4187(19) 1 d D U P A 2
C2B C 0.3515(3) 0.6177(3) 0.5571(2) 0.0150(10) Uani 0.4187(19) 1 d D U P A 2
H2B H 0.2896 0.6020 0.5633 0.018 Uiso 0.4187(19) 1 calc R . P A 2
C3B C 0.3633(3) 0.6446(3) 0.4984(2) 0.0176(10) Uani 0.4187(19) 1 d D U P A 2
H3B H 0.3089 0.6469 0.4647 0.021 Uiso 0.4187(19) 1 calc R . P A 2
C4B C 0.4517(4) 0.6679(3) 0.4881(2) 0.0179(14) Uani 0.4187(19) 1 d D U P A 2
C5B C 0.5320(3) 0.6638(3) 0.5387(2) 0.0167(10) Uani 0.4187(19) 1 d D U P A 2
H5B H 0.5938 0.6794 0.5323 0.020 Uiso 0.4187(19) 1 calc R . P A 2
C6B C 0.5214(3) 0.6370(3) 0.5978(2) 0.0149(10) Uani 0.4187(19) 1 d D U P A 2
H6B H 0.5755 0.6343 0.6317 0.018 Uiso 0.4187(19) 1 calc R . P A 2
C7B C 0.4639(5) 0.6970(4) 0.4240(2) 0.0245(14) Uani 0.4187(19) 1 d D U P A 2
H7BA H 0.4131 0.6701 0.3920 0.037 Uiso 0.4187(19) 1 calc GR . P A 2
H7BB H 0.5266 0.6769 0.4178 0.037 Uiso 0.4187(19) 1 calc GR . P A 2
H7BC H 0.4600 0.7628 0.4209 0.037 Uiso 0.4187(19) 1 calc GR . P A 2
N5 N 0.34446(17) 0.33850(17) 0.82300(11) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.24028(18) 0.3541(2) 0.79090(13) 0.0229(5) Uani 1 1 d . . . . .
H28A H 0.2134 0.2965 0.7720 0.027 Uiso 1 1 calc R . . . .
H28B H 0.2043 0.3708 0.8231 0.027 Uiso 1 1 calc R . . . .
C29 C 0.22296(19) 0.4258(2) 0.74057(14) 0.0237(5) Uani 1 1 d . . . . .
H29A H 0.2649 0.4148 0.7108 0.028 Uiso 1 1 calc R . . . .
H29B H 0.2388 0.4858 0.7597 0.028 Uiso 1 1 calc R . . . .
C30 C 0.1176(2) 0.4240(2) 0.70571(15) 0.0280(6) Uani 1 1 d . . . . .
H30A H 0.1032 0.3650 0.6847 0.034 Uiso 1 1 calc R . . . .
H30B H 0.0760 0.4307 0.7362 0.034 Uiso 1 1 calc R . . . .
C31 C 0.0951(2) 0.4981(2) 0.65764(18) 0.0355(7) Uani 1 1 d . . . . .
H31A H 0.1370 0.4923 0.6278 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.1057 0.5567 0.6785 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.0279 0.4933 0.6354 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.3932(2) 0.4251(2) 0.85034(14) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.4617 0.4119 0.8678 0.029 Uiso 1 1 calc R . . . .
H2 H 0.3904 0.4688 0.8159 0.029 Uiso 1 1 calc R . . . .
C33 C 0.3516(3) 0.4698(3) 0.90101(16) 0.0344(7) Uani 1 1 d . . . . .
H33A H 0.3597 0.4296 0.9378 0.041 Uiso 1 1 calc R . . . .
H33B H 0.2821 0.4805 0.8853 0.041 Uiso 1 1 calc R . . . .
C34 C 0.4027(3) 0.5594(3) 0.91999(16) 0.0369(8) Uani 1 1 d . . . . .
H34A H 0.3801 0.5843 0.9562 0.044 Uiso 1 1 calc R . . . .
H34B H 0.4724 0.5481 0.9335 0.044 Uiso 1 1 calc R . . . .
C35 C 0.3861(3) 0.6291(3) 0.86794(19) 0.0413(8) Uani 1 1 d . . . . .
H35A H 0.4200 0.6107 0.8356 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.4103 0.6877 0.8850 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.3173 0.6337 0.8497 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.40231(19) 0.3056(2) 0.77692(13) 0.0217(5) Uani 1 1 d . . . . .
H4 H 0.4668 0.2880 0.8006 0.026 Uiso 1 1 calc R . . . .
H1 H 0.4108 0.3565 0.7495 0.026 Uiso 1 1 calc R . . . .
C37 C 0.36005(19) 0.22684(19) 0.73592(13) 0.0222(5) Uani 1 1 d . . . . .
H37A H 0.3062 0.2477 0.7025 0.027 Uiso 1 1 calc R . . . .
H37B H 0.3353 0.1810 0.7612 0.027 Uiso 1 1 calc R . . . .
C38 C 0.4389(2) 0.1861(2) 0.70715(16) 0.0310(6) Uani 1 1 d . . . . .
H38A H 0.4691 0.2348 0.6873 0.037 Uiso 1 1 calc R . . . .
H38B H 0.4889 0.1601 0.7410 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4039(3) 0.1135(2) 0.65885(17) 0.0337(7) Uani 1 1 d . . . . .
H39A H 0.3568 0.1393 0.6240 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.3740 0.0647 0.6780 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.4584 0.0896 0.6433 0.051 Uiso 1 1 calc GR . . . .
C40 C 0.3433(2) 0.2681(2) 0.87341(15) 0.0319(7) Uani 1 1 d D . . . .
H40A H 0.3030 0.2168 0.8546 0.038 Uiso 0.5813(19) 1 calc R . P A 1
H40B H 0.3132 0.2947 0.9059 0.038 Uiso 0.5813(19) 1 calc R . P A 1
H40C H 0.2971 0.2884 0.8983 0.038 Uiso 0.4187(19) 1 calc R . P A 2
H40D H 0.3177 0.2115 0.8523 0.038 Uiso 0.4187(19) 1 calc R . P A 2
C41 C 0.4432(4) 0.2323(5) 0.9048(3) 0.0364(14) Uani 0.5813(19) 1 d D U P A 1
H41A H 0.4869 0.2838 0.9183 0.044 Uiso 0.5813(19) 1 calc R . P A 1
H41B H 0.4695 0.1968 0.8741 0.044 Uiso 0.5813(19) 1 calc R . P A 1
C42 C 0.4390(5) 0.1720(4) 0.9624(3) 0.0368(11) Uani 0.5813(19) 1 d D U P A 1
H42A H 0.3913 0.1235 0.9496 0.044 Uiso 0.5813(19) 1 calc R . P A 1
H42B H 0.5024 0.1436 0.9780 0.044 Uiso 0.5813(19) 1 calc R . P A 1
C43 C 0.4120(6) 0.2267(6) 1.0141(3) 0.0538(15) Uani 0.5813(19) 1 d D U P A 1
H43A H 0.3501 0.2562 0.9984 0.081 Uiso 0.5813(19) 1 calc GR . P A 1
H43B H 0.4612 0.2725 1.0286 0.081 Uiso 0.5813(19) 1 calc GR . P A 1
H43C H 0.4072 0.1869 1.0490 0.081 Uiso 0.5813(19) 1 calc GR . P A 1
C41B C 0.4371(5) 0.2455(8) 0.9189(4) 0.0370(14) Uani 0.4187(19) 1 d D U P A 2
H41C H 0.4727 0.3006 0.9355 0.044 Uiso 0.4187(19) 1 calc R . P A 2
H41D H 0.4788 0.2068 0.8992 0.044 Uiso 0.4187(19) 1 calc R . P A 2
C42B C 0.3991(5) 0.1939(7) 0.9707(4) 0.0382(11) Uani 0.4187(19) 1 d D U P A 2
H42C H 0.3646 0.2364 0.9929 0.046 Uiso 0.4187(19) 1 calc R . P A 2
H42D H 0.3532 0.1468 0.9511 0.046 Uiso 0.4187(19) 1 calc R . P A 2
C43B C 0.4806(8) 0.1508(8) 1.0169(4) 0.0564(17) Uani 0.4187(19) 1 d D U P A 2
H43D H 0.5073 0.1011 0.9966 0.085 Uiso 0.4187(19) 1 calc GR . P A 2
H43E H 0.4567 0.1276 1.0526 0.085 Uiso 0.4187(19) 1 calc GR . P A 2
H43F H 0.5307 0.1958 1.0315 0.085 Uiso 0.4187(19) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.967(2) . ?
Co1 N3 1.970(2) . ?
Co1 N4A 1.976(3) . ?
Co1 N2A 2.075(4) . ?
Co1 N4B 1.979(4) . ?
Co1 N2B 2.220(5) . ?
S1 O1 1.447(2) . ?
S1 O2 1.451(2) . ?
S1 N1 1.577(2) . ?
S1 C1A 1.782(3) . ?
S1 C1B 1.770(3) . ?
S2 O3 1.451(2) . ?
S2 O4 1.447(2) . ?
S2 N3 1.578(3) . ?
S2 C12 1.775(3) . ?
O1 H1 2.3543 . ?
O2 H2 3.5568 . ?
O3 H3 2.5749 . ?
O4 H4 2.5609 . ?
N1 C8A 1.484(4) . ?
N1 C8B 1.478(5) . ?
N3 C11A 1.423(8) . ?
N3 C11B 1.537(13) . ?
C12 C13 1.398(4) . ?
C12 C17 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(4) . ?
C15 C16 1.387(4) . ?
C15 C18 1.511(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4A S3A 1.573(4) . ?
N4A C20A 1.489(5) . ?
S3A O5A 1.455(4) . ?
S3A O6A 1.442(3) . ?
S3A C21A 1.781(3) . ?
C21A C22A 1.394(6) . ?
C21A C26A 1.373(6) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.390(6) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.372(6) . ?
C24A C25A 1.399(6) . ?
C24A C27A 1.514(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.376(7) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
N2A C9A 1.484(5) . ?
N2A C10A 1.482(5) . ?
N2A C19A 1.475(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.526(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.529(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.532(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C1A C2A 1.382(5) . ?
C1A C6A 1.400(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.391(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.373(6) . ?
C4A C5A 1.414(6) . ?
C4A C7A 1.514(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(6) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
N4B S3B 1.577(4) . ?
N4B C20B 1.489(6) . ?
S3B O5B 1.454(4) . ?
S3B O6B 1.438(3) . ?
S3B C21B 1.783(3) . ?
C21B C22B 1.397(6) . ?
C21B C26B 1.370(6) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.384(6) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.375(6) . ?
C24B C25B 1.396(6) . ?
C24B C27B 1.514(5) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.384(7) . ?
C26B H26B 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
N2B C9B 1.484(5) . ?
N2B C10B 1.485(5) . ?
N2B C19B 1.475(5) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C8B 1.523(4) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.529(5) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.530(5) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C1B C2B 1.382(5) . ?
C1B C6B 1.400(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.392(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.374(6) . ?
C4B C5B 1.414(6) . ?
C4B C7B 1.514(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.394(6) . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
N5 C28 1.519(4) . ?
N5 C32 1.522(4) . ?
N5 C36 1.517(4) . ?
N5 C40 1.523(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.533(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.509(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H3 0.9900 . ?
C32 H2 0.9900 . ?
C32 C33 1.520(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.519(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H4 0.9900 . ?
C36 H1 0.9900 . ?
C36 C37 1.518(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.529(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.518(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.537(6) . ?
C40 C41B 1.523(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.560(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.510(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.561(6) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.510(7) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 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
N1 Co1 N3 114.84(10) . . ?
N1 Co1 N4A 122.42(13) . . ?
N1 Co1 N2A 85.84(12) . . ?
N1 Co1 N4B 117.25(16) . . ?
N1 Co1 N2B 79.70(14) . . ?
N3 Co1 N4A 120.24(13) . . ?
N3 Co1 N2A 84.75(12) . . ?
N3 Co1 N4B 122.25(16) . . ?
N3 Co1 N2B 83.10(13) . . ?
N4A Co1 N2A 83.67(17) . . ?
N4B Co1 N2B 83.20(18) . . ?
O1 S1 O2 116.91(14) . . ?
O1 S1 N1 107.64(12) . . ?
O1 S1 C1A 103.85(19) . . ?
O1 S1 C1B 109.76(18) . . ?
O2 S1 N1 112.08(13) . . ?
O2 S1 C1A 108.12(17) . . ?
O2 S1 C1B 102.70(18) . . ?
N1 S1 C1A 107.58(15) . . ?
N1 S1 C1B 107.3(2) . . ?
O3 S2 N3 112.20(14) . . ?
O3 S2 C12 105.69(13) . . ?
O4 S2 O3 117.33(14) . . ?
O4 S2 N3 107.73(13) . . ?
O4 S2 C12 107.26(14) . . ?
N3 S2 C12 105.93(13) . . ?
S1 O1 H1 145.2 . . ?
S1 O2 H2 74.5 . . ?
S2 O3 H3 88.2 . . ?
S2 O4 H4 123.2 . . ?
S1 N1 Co1 127.48(14) . . ?
C8A N1 Co1 109.8(2) . . ?
C8A N1 S1 118.7(2) . . ?
C8B N1 Co1 119.3(2) . . ?
C8B N1 S1 113.1(2) . . ?
S2 N3 Co1 127.19(15) . . ?
C11A N3 Co1 113.0(2) . . ?
C11A N3 S2 117.8(3) . . ?
C11B N3 Co1 114.2(2) . . ?
C11B N3 S2 115.6(3) . . ?
C13 C12 S2 118.2(2) . . ?
C17 C12 S2 121.9(2) . . ?
C17 C12 C13 119.9(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C18 119.9(3) . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 C18 121.4(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.7(3) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S3A N4A Co1 128.8(3) . . ?
C20A N4A Co1 113.0(3) . . ?
C20A N4A S3A 116.7(3) . . ?
N4A S3A C21A 107.60(17) . . ?
O5A S3A N4A 107.54(18) . . ?
O5A S3A C21A 105.7(2) . . ?
O6A S3A N4A 113.6(2) . . ?
O6A S3A O5A 115.9(3) . . ?
O6A S3A C21A 105.92(16) . . ?
C22A C21A S3A 125.1(3) . . ?
C26A C21A S3A 115.3(3) . . ?
C26A C21A C22A 119.4(3) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A C21A 119.6(4) . . ?
C23A C22A H22A 120.2 . . ?
C22A C23A H23A 119.4 . . ?
C24A C23A C22A 121.1(4) . . ?
C24A C23A H23A 119.4 . . ?
C23A C24A C25A 118.5(4) . . ?
C23A C24A C27A 121.9(4) . . ?
C25A C24A C27A 119.6(4) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A C24A 120.7(4) . . ?
C26A C25A H25A 119.7 . . ?
C21A C26A C25A 120.6(4) . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C9A N2A Co1 105.4(2) . . ?
C10A N2A Co1 106.1(3) . . ?
C10A N2A C9A 111.4(3) . . ?
C19A N2A Co1 108.4(3) . . ?
C19A N2A C9A 112.6(3) . . ?
C19A N2A C10A 112.4(3) . . ?
N2A C9A H9AA 109.8 . . ?
N2A C9A H9AB 109.8 . . ?
N2A C9A C8A 109.6(3) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.8 . . ?
C8A C9A H9AB 109.8 . . ?
N1 C8A C9A 106.8(3) . . ?
N1 C8A H8AA 110.4 . . ?
N1 C8A H8AB 110.4 . . ?
C9A C8A H8AA 110.4 . . ?
C9A C8A H8AB 110.4 . . ?
H8AA C8A H8AB 108.6 . . ?
N2A C10A H10A 109.6 . . ?
N2A C10A H10B 109.6 . . ?
N2A C10A C11A 110.2(4) . . ?
H10A C10A H10B 108.1 . . ?
C11A C10A H10A 109.6 . . ?
C11A C10A H10B 109.6 . . ?
N3 C11A C10A 109.6(5) . . ?
N3 C11A H11A 109.7 . . ?
N3 C11A H11B 109.7 . . ?
C10A C11A H11A 109.7 . . ?
C10A C11A H11B 109.7 . . ?
H11A C11A H11B 108.2 . . ?
N2A C19A H19A 109.8 . . ?
N2A C19A H19B 109.8 . . ?
N2A C19A C20A 109.2(3) . . ?
H19A C19A H19B 108.3 . . ?
C20A C19A H19A 109.8 . . ?
C20A C19A H19B 109.8 . . ?
N4A C20A C19A 107.1(3) . . ?
N4A C20A H20A 110.3 . . ?
N4A C20A H20B 110.3 . . ?
C19A C20A H20A 110.3 . . ?
C19A C20A H20B 110.3 . . ?
H20A C20A H20B 108.5 . . ?
C2A C1A S1 120.5(3) . . ?
C2A C1A C6A 120.2(3) . . ?
C6A C1A S1 119.3(3) . . ?
C1A C2A H2A 120.1 . . ?
C1A C2A C3A 119.8(4) . . ?
C3A C2A H2A 120.1 . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A C2A 121.6(4) . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A C5A 118.5(4) . . ?
C3A C4A C7A 121.3(4) . . ?
C5A C4A C7A 120.3(4) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A C4A 120.6(4) . . ?
C6A C5A H5A 119.7 . . ?
C1A C6A H6A 120.4 . . ?
C5A C6A C1A 119.3(3) . . ?
C5A C6A H6A 120.4 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
S3B N4B Co1 126.8(3) . . ?
C20B N4B Co1 113.3(3) . . ?
C20B N4B S3B 118.5(4) . . ?
N4B S3B C21B 107.17(18) . . ?
O5B S3B N4B 107.24(19) . . ?
O5B S3B C21B 105.8(2) . . ?
O6B S3B N4B 113.4(3) . . ?
O6B S3B O5B 116.3(3) . . ?
O6B S3B C21B 106.38(18) . . ?
C22B C21B S3B 123.2(3) . . ?
C26B C21B S3B 117.2(3) . . ?
C26B C21B C22B 119.4(3) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 119.9(4) . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 119.5 . . ?
C24B C23B C22B 121.1(4) . . ?
C24B C23B H23B 119.5 . . ?
C23B C24B C25B 118.5(4) . . ?
C23B C24B C27B 121.4(4) . . ?
C25B C24B C27B 120.1(4) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B C24B 120.7(4) . . ?
C26B C25B H25B 119.7 . . ?
C21B C26B C25B 120.4(4) . . ?
C21B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C9B N2B Co1 108.2(3) . . ?
C9B N2B C10B 111.1(4) . . ?
C10B N2B Co1 107.2(3) . . ?
C19B N2B Co1 105.3(3) . . ?
C19B N2B C9B 112.5(3) . . ?
C19B N2B C10B 112.1(3) . . ?
N2B C9B H9BA 109.7 . . ?
N2B C9B H9BB 109.7 . . ?
N2B C9B C8B 109.9(3) . . ?
H9BA C9B H9BB 108.2 . . ?
C8B C9B H9BA 109.7 . . ?
C8B C9B H9BB 109.7 . . ?
N1 C8B C9B 110.8(4) . . ?
N1 C8B H8BA 109.5 . . ?
N1 C8B H8BB 109.5 . . ?
C9B C8B H8BA 109.5 . . ?
C9B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 108.1 . . ?
N2B C10B H10C 109.7 . . ?
N2B C10B H10D 109.7 . . ?
N2B C10B C11B 110.0(4) . . ?
H10C C10B H10D 108.2 . . ?
C11B C10B H10C 109.7 . . ?
C11B C10B H10D 109.7 . . ?
N3 C11B H11C 109.2 . . ?
N3 C11B H11D 109.2 . . ?
C10B C11B N3 111.8(7) . . ?
C10B C11B H11C 109.2 . . ?
C10B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
N2B C19B H19C 109.8 . . ?
N2B C19B H19D 109.8 . . ?
N2B C19B C20B 109.4(3) . . ?
H19C C19B H19D 108.2 . . ?
C20B C19B H19C 109.8 . . ?
C20B C19B H19D 109.8 . . ?
N4B C20B C19B 113.4(4) . . ?
N4B C20B H20C 108.9 . . ?
N4B C20B H20D 108.9 . . ?
C19B C20B H20C 108.9 . . ?
C19B C20B H20D 108.9 . . ?
H20C C20B H20D 107.7 . . ?
C2B C1B S1 121.6(4) . . ?
C2B C1B C6B 120.4(3) . . ?
C6B C1B S1 118.0(3) . . ?
C1B C2B H2B 120.2 . . ?
C1B C2B C3B 119.7(4) . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B C2B 121.6(4) . . ?
C4B C3B H3B 119.2 . . ?
C3B C4B C5B 118.6(4) . . ?
C3B C4B C7B 121.2(4) . . ?
C5B C4B C7B 120.2(4) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B C4B 120.6(4) . . ?
C6B C5B H5B 119.7 . . ?
C1B C6B H6B 120.4 . . ?
C5B C6B C1B 119.2(3) . . ?
C5B C6B H6B 120.4 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C28 N5 C32 111.9(2) . . ?
C28 N5 C40 106.1(2) . . ?
C32 N5 C40 111.7(2) . . ?
C36 N5 C28 111.1(2) . . ?
C36 N5 C32 105.4(2) . . ?
C36 N5 C40 110.7(2) . . ?
N5 C28 H28A 108.4 . . ?
N5 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 N5 115.7(2) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C28 C29 C30 109.8(2) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 111.9(3) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H3 108.3 . . ?
N5 C32 H2 108.3 . . ?
H3 C32 H2 107.4 . . ?
C33 C32 N5 116.0(2) . . ?
C33 C32 H3 108.3 . . ?
C33 C32 H2 108.3 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C32 C33 C34 109.8(3) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.5(3) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H4 108.3 . . ?
N5 C36 H1 108.3 . . ?
N5 C36 C37 116.0(2) . . ?
H4 C36 H1 107.4 . . ?
C37 C36 H4 108.3 . . ?
C37 C36 H1 108.3 . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C36 C37 C38 108.4(2) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.1(3) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 108.7 . . ?
N5 C40 H40B 108.7 . . ?
N5 C40 H40C 107.6 . . ?
N5 C40 H40D 107.6 . . ?
N5 C40 C41 114.0(3) . . ?
H40A C40 H40B 107.6 . . ?
H40C C40 H40D 107.1 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C41B C40 N5 118.7(4) . . ?
C41B C40 H40C 107.6 . . ?
C41B C40 H40D 107.6 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.5(4) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.1(5) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41B H41C 111.6 . . ?
C40 C41B H41D 111.6 . . ?
C40 C41B C42B 100.9(5) . . ?
H41C C41B H41D 109.4 . . ?
C42B C41B H41C 111.6 . . ?
C42B C41B H41D 111.6 . . ?
C41B C42B H42C 109.5 . . ?
C41B C42B H42D 109.5 . . ?
H42C C42B H42D 108.0 . . ?
C43B C42B C41B 110.9(5) . . ?
C43B C42B H42C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 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 N1 C8A C9A -40.2(4) . . . . ?
Co1 N1 C8B C9B 17.5(7) . . . . ?
Co1 N3 C11A C10A -31.1(10) . . . . ?
Co1 N3 C11B C10B 24.6(15) . . . . ?
Co1 N4A S3A O5A 8.2(3) . . . . ?
Co1 N4A S3A O6A -121.5(3) . . . . ?
Co1 N4A S3A C21A 121.6(3) . . . . ?
Co1 N4A C20A C19A -34.3(4) . . . . ?
Co1 N2A C9A C8A -38.5(4) . . . . ?
Co1 N2A C10A C11A -36.1(6) . . . . ?
Co1 N2A C19A C20A -38.2(4) . . . . ?
Co1 N4B S3B O5B 4.9(4) . . . . ?
Co1 N4B S3B O6B -124.8(4) . . . . ?
Co1 N4B S3B C21B 118.2(3) . . . . ?
Co1 N4B C20B C19B 21.7(7) . . . . ?
Co1 N2B C9B C8B 36.2(6) . . . . ?
Co1 N2B C10B C11B 35.9(10) . . . . ?
Co1 N2B C19B C20B 39.0(5) . . . . ?
S1 N1 C8A C9A 160.7(3) . . . . ?
S1 N1 C8B C9B -158.3(4) . . . . ?
S1 C1A C2A C3A -179.2(3) . . . . ?
S1 C1A C6A C5A 179.2(3) . . . . ?
S1 C1B C2B C3B -179.5(3) . . . . ?
S1 C1B C6B C5B 179.6(3) . . . . ?
S2 N3 C11A C10A 133.9(5) . . . . ?
S2 N3 C11B C10B -173.9(8) . . . . ?
S2 C12 C13 C14 176.6(2) . . . . ?
S2 C12 C17 C16 -176.5(2) . . . . ?
O1 S1 O2 H2 48.7 . . . . ?
O1 S1 N1 Co1 23.9(2) . . . . ?
O1 S1 N1 C8A 178.9(3) . . . . ?
O1 S1 N1 C8B -160.8(4) . . . . ?
O1 S1 C1A C2A 139.0(2) . . . . ?
O1 S1 C1A C6A -40.1(3) . . . . ?
O1 S1 C1B C2B 85.2(3) . . . . ?
O1 S1 C1B C6B -94.3(3) . . . . ?
O2 S1 O1 H1 -58.0 . . . . ?
O2 S1 N1 Co1 153.76(16) . . . . ?
O2 S1 N1 C8A -51.2(3) . . . . ?
O2 S1 N1 C8B -30.9(4) . . . . ?
O2 S1 C1A C2A 14.2(3) . . . . ?
O2 S1 C1A C6A -164.9(2) . . . . ?
O2 S1 C1B C2B -39.8(3) . . . . ?
O2 S1 C1B C6B 140.7(2) . . . . ?
O3 S2 O4 H4 35.1 . . . . ?
O3 S2 N3 Co1 -153.43(16) . . . . ?
O3 S2 N3 C11A 43.9(6) . . . . ?
O3 S2 N3 C11B 47.8(9) . . . . ?
O3 S2 C12 C13 175.3(2) . . . . ?
O3 S2 C12 C17 -8.4(3) . . . . ?
O4 S2 O3 H3 -55.6 . . . . ?
O4 S2 N3 Co1 -22.8(2) . . . . ?
O4 S2 N3 C11A 174.5(6) . . . . ?
O4 S2 N3 C11B 178.4(8) . . . . ?
O4 S2 C12 C13 49.4(3) . . . . ?
O4 S2 C12 C17 -134.3(2) . . . . ?
N1 S1 O1 H1 69.2 . . . . ?
N1 S1 O2 H2 -76.2 . . . . ?
N1 S1 C1A C2A -107.0(2) . . . . ?
N1 S1 C1A C6A 73.9(3) . . . . ?
N1 S1 C1B C2B -158.1(2) . . . . ?
N1 S1 C1B C6B 22.4(3) . . . . ?
N3 S2 O3 H3 70.0 . . . . ?
N3 S2 O4 H4 -92.6 . . . . ?
N3 S2 C12 C13 -65.5(3) . . . . ?
N3 S2 C12 C17 110.8(2) . . . . ?
C12 S2 O3 H3 -175.0 . . . . ?
C12 S2 O4 H4 153.7 . . . . ?
C12 S2 N3 Co1 91.72(18) . . . . ?
C12 S2 N3 C11A -71.0(6) . . . . ?
C12 S2 N3 C11B -67.1(8) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C13 C14 C15 C18 179.9(3) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C15 C16 C17 C12 -0.3(5) . . . . ?
C17 C12 C13 C14 0.2(4) . . . . ?
C18 C15 C16 C17 -180.0(3) . . . . ?
N4A S3A C21A C22A 42.9(3) . . . . ?
N4A S3A C21A C26A -132.3(3) . . . . ?
S3A N4A C20A C19A 158.4(3) . . . . ?
S3A C21A C22A C23A -175.0(2) . . . . ?
S3A C21A C26A C25A 175.5(3) . . . . ?
O5A S3A C21A C22A 157.5(3) . . . . ?
O5A S3A C21A C26A -17.6(3) . . . . ?
O6A S3A C21A C22A -78.9(3) . . . . ?
O6A S3A C21A C26A 105.9(3) . . . . ?
C21A C22A C23A C24A -0.13(12) . . . . ?
C22A C21A C26A C25A 0.0(3) . . . . ?
C22A C23A C24A C25A 0.2(2) . . . . ?
C22A C23A C24A C27A 179.73(15) . . . . ?
C23A C24A C25A C26A -0.2(3) . . . . ?
C24A C25A C26A C21A 0.1(3) . . . . ?
C26A C21A C22A C23A 0.01(11) . . . . ?
C27A C24A C25A C26A -179.7(2) . . . . ?
N2A C9A C8A N1 52.9(5) . . . . ?
N2A C10A C11A N3 45.2(9) . . . . ?
N2A C19A C20A N4A 47.3(5) . . . . ?
C9A N2A C10A C11A 78.1(6) . . . . ?
C9A N2A C19A C20A -154.3(4) . . . . ?
C10A N2A C9A C8A -153.2(4) . . . . ?
C10A N2A C19A C20A 78.8(5) . . . . ?
C19A N2A C9A C8A 79.4(4) . . . . ?
C19A N2A C10A C11A -154.4(6) . . . . ?
C20A N4A S3A O5A 173.2(3) . . . . ?
C20A N4A S3A O6A 43.5(4) . . . . ?
C20A N4A S3A C21A -73.4(3) . . . . ?
C1A S1 O1 H1 -176.9 . . . . ?
C1A S1 O2 H2 165.4 . . . . ?
C1A S1 N1 Co1 -87.5(2) . . . . ?
C1A S1 N1 C8A 67.5(3) . . . . ?
C1A C2A C3A C4A -0.11(12) . . . . ?
C2A C1A C6A C5A 0.0(2) . . . . ?
C2A C3A C4A C5A 0.3(2) . . . . ?
C2A C3A C4A C7A 179.94(15) . . . . ?
C3A C4A C5A C6A -0.3(3) . . . . ?
C4A C5A C6A C1A 0.2(3) . . . . ?
C6A C1A C2A C3A -0.07(11) . . . . ?
C7A C4A C5A C6A -180.0(2) . . . . ?
N4B S3B C21B C22B 2.5(3) . . . . ?
N4B S3B C21B C26B 177.8(3) . . . . ?
S3B N4B C20B C19B -145.8(4) . . . . ?
S3B C21B C22B C23B 175.0(3) . . . . ?
S3B C21B C26B C25B -175.0(3) . . . . ?
O5B S3B C21B C22B 116.7(3) . . . . ?
O5B S3B C21B C26B -68.0(3) . . . . ?
O6B S3B C21B C22B -119.0(4) . . . . ?
O6B S3B C21B C26B 56.2(4) . . . . ?
C21B C22B C23B C24B -0.09(12) . . . . ?
C22B C21B C26B C25B 0.4(3) . . . . ?
C22B C23B C24B C25B 0.1(3) . . . . ?
C22B C23B C24B C27B 179.85(15) . . . . ?
C23B C24B C25B C26B 0.2(3) . . . . ?
C24B C25B C26B C21B -0.4(3) . . . . ?
C26B C21B C22B C23B -0.18(11) . . . . ?
C27B C24B C25B C26B -179.6(2) . . . . ?
N2B C9B C8B N1 -35.6(7) . . . . ?
N2B C10B C11B N3 -40.6(14) . . . . ?
N2B C19B C20B N4B -42.1(7) . . . . ?
C9B N2B C10B C11B 154.0(9) . . . . ?
C9B N2B C19B C20B -78.6(6) . . . . ?
C10B N2B C9B C8B -81.2(6) . . . . ?
C10B N2B C19B C20B 155.2(5) . . . . ?
C19B N2B C9B C8B 152.1(5) . . . . ?
C19B N2B C10B C11B -79.1(10) . . . . ?
C20B N4B S3B O5B 170.6(4) . . . . ?
C20B N4B S3B O6B 40.9(5) . . . . ?
C20B N4B S3B C21B -76.2(5) . . . . ?
C1B S1 O1 H1 -174.3 . . . . ?
C1B S1 O2 H2 168.9 . . . . ?
C1B S1 N1 Co1 -94.2(2) . . . . ?
C1B S1 N1 C8B 81.1(4) . . . . ?
C1B C2B C3B C4B -0.12(12) . . . . ?
C2B C1B C6B C5B 0.1(2) . . . . ?
C2B C3B C4B C5B 0.3(2) . . . . ?
C2B C3B C4B C7B 179.92(15) . . . . ?
C3B C4B C5B C6B -0.3(3) . . . . ?
C4B C5B C6B C1B 0.1(3) . . . . ?
C6B C1B C2B C3B -0.07(11) . . . . ?
C7B C4B C5B C6B -179.9(2) . . . . ?
N5 C28 C29 C30 171.3(2) . . . . ?
N5 C32 C33 C34 -175.5(3) . . . . ?
N5 C36 C37 C38 -163.8(2) . . . . ?
N5 C40 C41 C42 171.3(4) . . . . ?
N5 C40 C41B C42B 165.2(6) . . . . ?
C28 N5 C32 C33 62.2(3) . . . . ?
C28 N5 C36 C37 -50.0(3) . . . . ?
C28 N5 C40 C41 171.2(4) . . . . ?
C28 N5 C40 C41B -173.3(6) . . . . ?
C28 C29 C30 C31 176.5(3) . . . . ?
C32 N5 C28 C29 55.0(3) . . . . ?
C32 N5 C36 C37 -171.4(2) . . . . ?
C32 N5 C40 C41 -66.7(4) . . . . ?
C32 N5 C40 C41B -51.1(6) . . . . ?
C32 C33 C34 C35 65.0(4) . . . . ?
C36 N5 C28 C29 -62.5(3) . . . . ?
C36 N5 C32 C33 -177.0(3) . . . . ?
C36 N5 C40 C41 50.5(4) . . . . ?
C36 N5 C40 C41B 66.0(6) . . . . ?
C36 C37 C38 C39 -173.1(3) . . . . ?
C40 N5 C28 C29 177.0(3) . . . . ?
C40 N5 C32 C33 -56.6(4) . . . . ?
C40 N5 C36 C37 67.7(3) . . . . ?
C40 C41 C42 C43 -66.6(8) . . . . ?
C40 C41B C42B C43B 170.8(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW04BuCoTs
_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_cmw-03-086srts
_database_code_depnum_ccdc_archive 'CCDC 1434441'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_cmw-03-086srts      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O27 Check
RESPONSE: This is an atom from an isolated solvent molecule
that is not part of the main structure.  Squeeze could have been
employed as the electron density in this region is diffuse.

;
# end Validation Reply Form
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C27 H35 Co N4 O7 S3 Sr2, C27 H35 Co N4 O7 S3, 2(C27 H33 Co N4 O6 S3), O'
_chemical_formula_sum            'C108 H138 Co4 N16 O27 S12 Sr2'
_chemical_formula_weight         2888.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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                   29.583(7)
_cell_length_b                   16.185(4)
_cell_length_c                   25.822(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.585(4)
_cell_angle_gamma                90
_cell_volume                     12305(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.541
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1695 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.4684.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.915
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            97100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         0.692
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20137
_reflns_number_total             32412
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         32412
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.033
_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)+(0.0666P)²+1.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Sr(H,H,H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.975 with sigma of 0.005
 H1A-H1B
 1.555 with sigma of 0.01
 H1A-O4
 1.695 with sigma of 0.02
 H1B-O24
 1.795 with sigma of 0.02
 O19_$1-H8D
 1.695 with sigma of 0.02
 O8-H8C = O8-H8D
 0.975 with sigma of 0.005
 H8D-H8C
 1.555 with sigma of 0.01
 O10-H8C
 1.555 with sigma of 0.01
3. Others
 Fixed X: H1A(0.284709) H1B(0.239969) H8C(0.26842)
 Fixed Y: H1A(0.16709) H1B(0.167681) H8C(0.6723)
 Fixed Z: H1A(0.255529) H1B(0.21885) H8C(0.2842)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C20(H20A,H20B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C19(H19A,H19B), C47(H47A,H47B), C36(H36A,H36B), C35(H35A,H35B), C38(H38A,H38B),
  C37(H37A,H37B), C46(H46A,H46B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C74(H74A,H74B), C73(H73A,H73B), C89(H89A,H89B),
 C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C101(H10C,H10D), C100(H10E,
 H10F)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C2(H2), C14(H14), C3(H3), C13(H13), C16(H16), C26(H26),
 C17(H17), C6(H6), C5(H5), C25(H25), C43(H43), C41(H41), C29(H29), C50(H50),
 C49(H49), C53(H53), C40(H40), C30(H30), C44(H44), C32(H32), C33(H33), C52(H52),
  C77(H77), C76(H76), C56(H56), C57(H57), C59(H59), C60(H60), C80(H80),
 C79(H79), C67(H67), C68(H68), C70(H70), C71(H71), C83(H83), C84(H84), C86(H86),
  C87(H87), C103(H103), C104(H104), C106(H106), C107(H107), C94(H94), C95(H95),
 C97(H97), C98(H98)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C54(H54A,H54B,
 H54C), C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C61(H61A,H61B,H61C), C81(H81A,
 H81B,H81C), C72(H72A,H72B,H72C), C88(H88A,H88B,H88C), C108(H10G,H10H,H10I),
 C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30901(2) 0.14998(3) 0.16334(2) 0.01814(13) Uani 1 1 d . . . . .
S3 S 0.21423(4) 0.07476(6) 0.10705(4) 0.0196(2) Uani 1 1 d . . . . .
S1 S 0.36246(4) -0.01481(6) 0.20534(4) 0.0209(2) Uani 1 1 d . . . . .
S2 S 0.33475(4) 0.30106(6) 0.24515(4) 0.0210(2) Uani 1 1 d . . . . .
O2 O 0.38179(10) -0.08602(17) 0.18160(12) 0.0302(7) Uani 1 1 d . . . . .
O1 O 0.26770(8) 0.13641(15) 0.22769(10) 0.0189(6) Uani 1 1 d D . . . .
O4 O 0.31781(10) 0.24305(17) 0.28132(10) 0.0238(7) Uani 1 1 d D . . . .
O5 O 0.31193(11) 0.38011(17) 0.24304(12) 0.0294(7) Uani 1 1 d . . . . .
O3 O 0.31938(10) -0.02721(17) 0.22662(12) 0.0255(7) Uani 1 1 d . . . . .
O6 O 0.20763(10) 0.05378(17) 0.16078(10) 0.0228(7) Uani 1 1 d . . . . .
O7 O 0.21252(10) 0.00600(16) 0.07125(11) 0.0245(7) Uani 1 1 d . . . . .
N1 N 0.35630(12) 0.0616(2) 0.16782(13) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.34393(12) 0.1885(2) 0.09669(13) 0.0226(8) Uani 1 1 d . . . . .
N3 N 0.33482(13) 0.2594(2) 0.19079(13) 0.0248(8) Uani 1 1 d . . . . .
N4 N 0.25847(12) 0.1286(2) 0.10666(13) 0.0210(8) Uani 1 1 d . . . . .
C22 C 0.13320(15) 0.1093(3) 0.04990(17) 0.0284(10) Uani 1 1 d . . . . .
H22 H 0.1339 0.0537 0.0383 0.034 Uiso 1 1 calc R . . . .
C23 C 0.09682(16) 0.1603(3) 0.03297(18) 0.0319(11) Uani 1 1 d . . . . .
H23 H 0.0724 0.1384 0.0105 0.038 Uiso 1 1 calc R . . . .
C8 C 0.39316(15) 0.0769(3) 0.13484(17) 0.0282(10) Uani 1 1 d . . . . .
H8A H 0.4081 0.0242 0.1269 0.034 Uiso 1 1 calc R . . . .
H8B H 0.4162 0.1139 0.1529 0.034 Uiso 1 1 calc R . . . .
C2 C 0.38844(16) 0.0670(3) 0.29580(17) 0.0272(10) Uani 1 1 d . . . . .
H2 H 0.3586 0.0893 0.2925 0.033 Uiso 1 1 calc R . . . .
C14 C 0.44167(17) 0.3992(3) 0.33112(18) 0.0340(12) Uani 1 1 d . . . . .
H14 H 0.4469 0.4453 0.3537 0.041 Uiso 1 1 calc R . . . .
C3 C 0.41949(17) 0.0894(3) 0.33759(18) 0.0354(12) Uani 1 1 d . . . . .
H3 H 0.4106 0.1275 0.3626 0.043 Uiso 1 1 calc R . . . .
C20 C 0.27065(15) 0.1428(3) 0.05298(16) 0.0248(10) Uani 1 1 d . . . . .
H20A H 0.2437 0.1620 0.0305 0.030 Uiso 1 1 calc R . . . .
H20B H 0.2815 0.0908 0.0383 0.030 Uiso 1 1 calc R . . . .
C13 C 0.39952(17) 0.3899(3) 0.30368(18) 0.0321(11) Uani 1 1 d . . . . .
H13 H 0.3765 0.4299 0.3069 0.038 Uiso 1 1 calc R . . . .
C9 C 0.37199(16) 0.1172(3) 0.08472(16) 0.0275(10) Uani 1 1 d . . . . .
H9A H 0.3963 0.1356 0.0636 0.033 Uiso 1 1 calc R . . . .
H9B H 0.3530 0.0763 0.0641 0.033 Uiso 1 1 calc R . . . .
C1 C 0.40167(15) 0.0117(2) 0.25911(16) 0.0205(9) Uani 1 1 d . . . . .
C16 C 0.46771(17) 0.2779(3) 0.29234(18) 0.0344(12) Uani 1 1 d . . . . .
H16 H 0.4914 0.2400 0.2872 0.041 Uiso 1 1 calc R . . . .
C12 C 0.39086(15) 0.3221(2) 0.27139(16) 0.0223(9) Uani 1 1 d . . . . .
C26 C 0.16793(16) 0.2228(3) 0.09814(17) 0.0276(10) Uani 1 1 d . . . . .
H26 H 0.1926 0.2448 0.1202 0.033 Uiso 1 1 calc R . . . .
C10 C 0.37158(16) 0.2624(3) 0.11183(17) 0.0297(11) Uani 1 1 d . . . . .
H10A H 0.3761 0.2952 0.0804 0.036 Uiso 1 1 calc R . . . .
H10B H 0.4018 0.2448 0.1279 0.036 Uiso 1 1 calc R . . . .
C15 C 0.47652(16) 0.3430(3) 0.32664(18) 0.0298(11) Uani 1 1 d . . . . .
C21 C 0.16788(14) 0.1397(3) 0.08333(16) 0.0221(9) Uani 1 1 d . . . . .
C17 C 0.42564(16) 0.2667(3) 0.26545(18) 0.0294(11) Uani 1 1 d . . . . .
H17 H 0.4205 0.2208 0.2427 0.035 Uiso 1 1 calc R . . . .
C4 C 0.46301(18) 0.0573(3) 0.34329(18) 0.0362(12) Uani 1 1 d . . . . .
C18 C 0.52139(16) 0.3517(3) 0.3587(2) 0.0415(13) Uani 1 1 d . . . . .
H18A H 0.5242 0.4078 0.3730 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.5460 0.3415 0.3367 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.5232 0.3116 0.3872 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.34919(18) 0.3146(3) 0.14933(17) 0.0305(11) Uani 1 1 d . . . . .
H11A H 0.3706 0.3569 0.1647 0.037 Uiso 1 1 calc R . . . .
H11B H 0.3225 0.3430 0.1314 0.037 Uiso 1 1 calc R . . . .
C24 C 0.09539(16) 0.2416(3) 0.04809(18) 0.0320(11) Uani 1 1 d . . . . .
C6 C 0.44470(16) -0.0216(3) 0.26449(17) 0.0276(10) Uani 1 1 d . . . . .
H6 H 0.4536 -0.0599 0.2395 0.033 Uiso 1 1 calc R . . . .
C5 C 0.47512(17) 0.0011(3) 0.30657(18) 0.0335(11) Uani 1 1 d . . . . .
H5 H 0.5047 -0.0223 0.3102 0.040 Uiso 1 1 calc R . . . .
C7 C 0.49571(18) 0.0819(4) 0.38905(19) 0.0520(16) Uani 1 1 d . . . . .
H7A H 0.5033 0.1406 0.3863 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.5235 0.0488 0.3893 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.4817 0.0724 0.4214 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.30755(15) 0.2073(3) 0.05489(16) 0.0259(10) Uani 1 1 d . . . . .
H19A H 0.3205 0.2091 0.0210 0.031 Uiso 1 1 calc R . . . .
H19B H 0.2945 0.2623 0.0612 0.031 Uiso 1 1 calc R . . . .
C25 C 0.13179(17) 0.2725(3) 0.08040(17) 0.0320(11) Uani 1 1 d . . . . .
H25 H 0.1318 0.3289 0.0905 0.038 Uiso 1 1 calc R . . . .
C27 C 0.05526(17) 0.2964(3) 0.0316(2) 0.0424(14) Uani 1 1 d . . . . .
H27A H 0.0393 0.2751 -0.0007 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.0659 0.3527 0.0259 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.0345 0.2969 0.0590 0.064 Uiso 1 1 calc GR . . . .
Co2 Co 0.21663(2) 0.64536(3) 0.35026(2) 0.01844(13) Uani 1 1 d . . . . .
S4 S 0.28254(4) 0.80514(6) 0.33367(4) 0.0210(2) Uani 1 1 d . . . . .
S5 S 0.27138(4) 0.48087(6) 0.39134(4) 0.0207(2) Uani 1 1 d . . . . .
S6 S 0.13284(4) 0.57265(6) 0.27092(4) 0.0215(2) Uani 1 1 d . . . . .
O11 O 0.26285(10) 0.41104(16) 0.42382(11) 0.0251(7) Uani 1 1 d . . . . .
O8 O 0.24575(9) 0.62802(15) 0.27703(11) 0.0226(7) Uani 1 1 d D . . . .
O9 O 0.26796(11) 0.88575(18) 0.31470(12) 0.0304(7) Uani 1 1 d . . . . .
O13 O 0.10248(10) 0.50716(16) 0.28310(12) 0.0251(7) Uani 1 1 d . . . . .
O14 O 0.16991(10) 0.54763(17) 0.24140(11) 0.0258(7) Uani 1 1 d . . . . .
O12 O 0.26819(11) 0.46563(17) 0.33571(11) 0.0259(7) Uani 1 1 d . . . . .
O10 O 0.30000(10) 0.75096(17) 0.29557(11) 0.0278(7) Uani 1 1 d D . . . .
N6 N 0.18243(12) 0.6844(2) 0.41711(13) 0.0226(8) Uani 1 1 d . . . . .
N5 N 0.24508(12) 0.75926(19) 0.36141(13) 0.0214(8) Uani 1 1 d . . . . .
N8 N 0.15236(12) 0.6224(2) 0.32054(14) 0.0225(8) Uani 1 1 d . . . . .
N7 N 0.24028(13) 0.5570(2) 0.40032(13) 0.0235(8) Uani 1 1 d . . . . .
C47 C 0.11774(15) 0.6365(3) 0.35776(17) 0.0273(10) Uani 1 1 d . . . . .
H47A H 0.1120 0.5845 0.3762 0.033 Uiso 1 1 calc R . . . .
H47B H 0.0888 0.6550 0.3388 0.033 Uiso 1 1 calc R . . . .
C43 C 0.39611(16) 0.5785(3) 0.39021(18) 0.0308(11) Uani 1 1 d . . . . .
H43 H 0.4121 0.6092 0.3665 0.037 Uiso 1 1 calc R . . . .
C41 C 0.3937(2) 0.5150(3) 0.4722(2) 0.0494(15) Uani 1 1 d . . . . .
H41 H 0.4077 0.5014 0.5058 0.059 Uiso 1 1 calc R . . . .
C51 C 0.04015(16) 0.7478(3) 0.17038(17) 0.0266(10) Uani 1 1 d . . . . .
C28 C 0.32982(15) 0.8258(2) 0.37908(16) 0.0217(9) Uani 1 1 d . . . . .
C48 C 0.09771(14) 0.6421(2) 0.23126(16) 0.0196(9) Uani 1 1 d . . . . .
C42 C 0.41764(17) 0.5602(3) 0.4383(2) 0.0347(12) Uani 1 1 d . . . . .
C36 C 0.20540(16) 0.7590(3) 0.43886(16) 0.0262(10) Uani 1 1 d . . . . .
H36A H 0.2320 0.7427 0.4630 0.031 Uiso 1 1 calc R . . . .
H36B H 0.1843 0.7905 0.4589 0.031 Uiso 1 1 calc R . . . .
C29 C 0.34884(16) 0.7616(3) 0.40950(17) 0.0294(11) Uani 1 1 d . . . . .
H29 H 0.3353 0.7083 0.4078 0.035 Uiso 1 1 calc R . . . .
C35 C 0.22102(16) 0.8133(2) 0.39600(17) 0.0257(10) Uani 1 1 d . . . . .
H35A H 0.1946 0.8399 0.3762 0.031 Uiso 1 1 calc R . . . .
H35B H 0.2416 0.8571 0.4111 0.031 Uiso 1 1 calc R . . . .
C50 C 0.03557(16) 0.6630(3) 0.16571(18) 0.0296(11) Uani 1 1 d . . . . .
H50 H 0.0128 0.6407 0.1412 0.036 Uiso 1 1 calc R . . . .
C49 C 0.06400(15) 0.6097(3) 0.19644(17) 0.0259(10) Uani 1 1 d . . . . .
H49 H 0.0602 0.5515 0.1934 0.031 Uiso 1 1 calc R . . . .
C38 C 0.23214(16) 0.5736(3) 0.45484(16) 0.0275(10) Uani 1 1 d . . . . .
H38A H 0.2561 0.6102 0.4714 0.033 Uiso 1 1 calc R . . . .
H38B H 0.2326 0.5212 0.4747 0.033 Uiso 1 1 calc R . . . .
C31 C 0.40823(17) 0.8528(3) 0.44615(19) 0.0361(12) Uani 1 1 d . . . . .
C53 C 0.10311(16) 0.7269(3) 0.23581(17) 0.0256(10) Uani 1 1 d . . . . .
H53 H 0.1266 0.7494 0.2594 0.031 Uiso 1 1 calc R . . . .
C54 C 0.00741(17) 0.8051(3) 0.14000(19) 0.0374(12) Uani 1 1 d . . . . .
H54A H -0.0049 0.7780 0.1077 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.0233 0.8558 0.1316 0.056 Uiso 1 1 calc GR . . . .
H54C H -0.0175 0.8190 0.1609 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.34954(18) 0.4893(3) 0.45745(19) 0.0406(13) Uani 1 1 d . . . . .
H40 H 0.3334 0.4583 0.4809 0.049 Uiso 1 1 calc R . . . .
C30 C 0.38785(17) 0.7765(3) 0.44247(18) 0.0339(12) Uani 1 1 d . . . . .
H30 H 0.4009 0.7324 0.4632 0.041 Uiso 1 1 calc R . . . .
C44 C 0.35245(15) 0.5544(3) 0.37488(17) 0.0250(10) Uani 1 1 d . . . . .
H44 H 0.3385 0.5689 0.3414 0.030 Uiso 1 1 calc R . . . .
C37 C 0.18603(16) 0.6148(3) 0.45474(17) 0.0289(10) Uani 1 1 d . . . . .
H37A H 0.1618 0.5739 0.4450 0.035 Uiso 1 1 calc R . . . .
H37B H 0.1820 0.6356 0.4900 0.035 Uiso 1 1 calc R . . . .
C32 C 0.38889(17) 0.9157(3) 0.4147(2) 0.0390(13) Uani 1 1 d . . . . .
H32 H 0.4027 0.9687 0.4164 0.047 Uiso 1 1 calc R . . . .
C46 C 0.13543(15) 0.7015(3) 0.39609(17) 0.0264(10) Uani 1 1 d . . . . .
H46A H 0.1341 0.7561 0.3787 0.032 Uiso 1 1 calc R . . . .
H46B H 0.1158 0.7037 0.4250 0.032 Uiso 1 1 calc R . . . .
C39 C 0.32901(16) 0.5088(2) 0.40853(16) 0.0233(10) Uani 1 1 d . . . . .
C34 C 0.44945(19) 0.8695(4) 0.4840(2) 0.0585(17) Uani 1 1 d . . . . .
H34A H 0.4406 0.9030 0.5129 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.4723 0.8992 0.4662 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.4622 0.8169 0.4974 0.088 Uiso 1 1 calc GR . . . .
C33 C 0.35024(16) 0.9037(3) 0.38117(18) 0.0288(11) Uani 1 1 d . . . . .
H33 H 0.3378 0.9476 0.3599 0.035 Uiso 1 1 calc R . . . .
C52 C 0.07398(15) 0.7787(3) 0.20573(18) 0.0272(10) Uani 1 1 d . . . . .
H52 H 0.0773 0.8368 0.2095 0.033 Uiso 1 1 calc R . . . .
C45 C 0.46607(17) 0.5875(3) 0.4540(2) 0.0475(15) Uani 1 1 d . . . . .
H45A H 0.4871 0.5486 0.4399 0.071 Uiso 1 1 calc GR . . . .
H45B H 0.4716 0.5886 0.4920 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.4708 0.6428 0.4401 0.071 Uiso 1 1 calc GR . . . .
Co3 Co 0.28835(2) -0.33251(3) 0.13859(2) 0.02070(13) Uani 1 1 d . . . . .
S7 S 0.36752(4) -0.41573(6) 0.21000(4) 0.0212(2) Uani 1 1 d . . . . .
S8 S 0.24319(4) -0.49667(6) 0.09053(4) 0.0243(2) Uani 1 1 d . . . . .
S9 S 0.21247(4) -0.20996(6) 0.17153(4) 0.0221(2) Uani 1 1 d . . . . .
O15 O 0.32829(10) -0.43626(17) 0.23695(11) 0.0245(7) Uani 1 1 d . . . . .
O16 O 0.39227(11) -0.48443(18) 0.19099(12) 0.0290(7) Uani 1 1 d . . . . .
O17 O 0.26442(12) -0.56290(18) 0.06468(11) 0.0352(8) Uani 1 1 d . . . . .
O18 O 0.23939(11) -0.50681(18) 0.14581(11) 0.0281(7) Uani 1 1 d . . . . .
O19 O 0.20109(10) -0.28459(17) 0.19865(11) 0.0266(7) Uani 1 1 d D . . . .
O20 O 0.21517(11) -0.13488(17) 0.20230(12) 0.0302(7) Uani 1 1 d . . . . .
N9 N 0.35094(12) -0.3509(2) 0.16630(13) 0.0228(8) Uani 1 1 d . . . . .
N11 N 0.26657(13) -0.4106(2) 0.08408(13) 0.0244(8) Uani 1 1 d . . . . .
N12 N 0.25609(13) -0.2284(2) 0.14421(14) 0.0242(8) Uani 1 1 d . . . . .
N10 N 0.31883(13) -0.2722(2) 0.07863(14) 0.0259(8) Uani 1 1 d . . . . .
C62 C 0.38610(16) -0.3230(3) 0.13328(18) 0.0325(11) Uani 1 1 d . . . . .
H62A H 0.3953 -0.3691 0.1114 0.039 Uiso 1 1 calc R . . . .
H62B H 0.4132 -0.3031 0.1552 0.039 Uiso 1 1 calc R . . . .
C78 C 0.09391(16) -0.1697(3) 0.04680(17) 0.0275(10) Uani 1 1 d . . . . .
C77 C 0.11922(16) -0.2418(3) 0.04923(17) 0.0291(11) Uani 1 1 d . . . . .
H77 H 0.1117 -0.2843 0.0245 0.035 Uiso 1 1 calc R . . . .
C76 C 0.15501(16) -0.2533(3) 0.08655(18) 0.0288(11) Uani 1 1 d . . . . .
H76 H 0.1719 -0.3033 0.0872 0.035 Uiso 1 1 calc R . . . .
C63 C 0.36569(16) -0.2544(3) 0.09973(19) 0.0353(12) Uani 1 1 d . . . . .
H63A H 0.3661 -0.2029 0.1205 0.042 Uiso 1 1 calc R . . . .
H63B H 0.3845 -0.2451 0.0706 0.042 Uiso 1 1 calc R . . . .
C64 C 0.31787(19) -0.3332(3) 0.03500(18) 0.0384(13) Uani 1 1 d . . . . .
H64A H 0.3448 -0.3695 0.0404 0.046 Uiso 1 1 calc R . . . .
H64B H 0.3194 -0.3032 0.0018 0.046 Uiso 1 1 calc R . . . .
C65 C 0.27565(16) -0.3851(3) 0.03154(16) 0.0283(10) Uani 1 1 d . . . . .
H65A H 0.2496 -0.3530 0.0151 0.034 Uiso 1 1 calc R . . . .
H65B H 0.2797 -0.4345 0.0098 0.034 Uiso 1 1 calc R . . . .
C74 C 0.27460(16) -0.1598(3) 0.11371(17) 0.0278(10) Uani 1 1 d . . . . .
H74A H 0.2999 -0.1316 0.1347 0.033 Uiso 1 1 calc R . . . .
H74B H 0.2506 -0.1186 0.1035 0.033 Uiso 1 1 calc R . . . .
C73 C 0.29147(17) -0.1992(3) 0.06557(19) 0.0344(12) Uani 1 1 d . . . . .
H73A H 0.2651 -0.2146 0.0409 0.041 Uiso 1 1 calc R . . . .
H73B H 0.3098 -0.1584 0.0481 0.041 Uiso 1 1 calc R . . . .
C55 C 0.40709(15) -0.3617(3) 0.25398(16) 0.0216(9) Uani 1 1 d . . . . .
C56 C 0.44838(15) -0.3957(3) 0.27124(17) 0.0261(10) Uani 1 1 d . . . . .
H56 H 0.4560 -0.4497 0.2606 0.031 Uiso 1 1 calc R . . . .
C57 C 0.47882(16) -0.3508(3) 0.30423(18) 0.0311(11) Uani 1 1 d . . . . .
H57 H 0.5073 -0.3748 0.3160 0.037 Uiso 1 1 calc R . . . .
C58 C 0.46882(16) -0.2720(3) 0.32046(17) 0.0289(11) Uani 1 1 d . . . . .
C59 C 0.42677(16) -0.2389(3) 0.30238(17) 0.0287(10) Uani 1 1 d . . . . .
H59 H 0.4189 -0.1853 0.3136 0.034 Uiso 1 1 calc R . . . .
C60 C 0.39608(16) -0.2820(3) 0.26847(17) 0.0268(10) Uani 1 1 d . . . . .
H60 H 0.3681 -0.2575 0.2554 0.032 Uiso 1 1 calc R . . . .
C61 C 0.50179(17) -0.2228(3) 0.3563(2) 0.0412(13) Uani 1 1 d . . . . .
H61A H 0.5165 -0.2593 0.3832 0.062 Uiso 1 1 calc GR . . . .
H61B H 0.4855 -0.1788 0.3727 0.062 Uiso 1 1 calc GR . . . .
H61C H 0.5249 -0.1983 0.3363 0.062 Uiso 1 1 calc GR . . . .
C75 C 0.16670(15) -0.1929(2) 0.12310(16) 0.0229(10) Uani 1 1 d . . . . .
C80 C 0.14244(15) -0.1192(2) 0.12116(18) 0.0250(10) Uani 1 1 d . . . . .
H80 H 0.1506 -0.0764 0.1455 0.030 Uiso 1 1 calc R . . . .
C79 C 0.10648(16) -0.1088(3) 0.08365(18) 0.0289(11) Uani 1 1 d . . . . .
H79 H 0.0897 -0.0587 0.0829 0.035 Uiso 1 1 calc R . . . .
C81 C 0.05479(17) -0.1558(3) 0.0063(2) 0.0426(13) Uani 1 1 d . . . . .
H81A H 0.0636 -0.1158 -0.0194 0.064 Uiso 1 1 calc GR . . . .
H81B H 0.0288 -0.1343 0.0229 0.064 Uiso 1 1 calc GR . . . .
H81C H 0.0464 -0.2082 -0.0111 0.064 Uiso 1 1 calc GR . . . .
C66 C 0.18730(15) -0.4873(2) 0.06020(17) 0.0221(9) Uani 1 1 d . . . . .
C67 C 0.15079(16) -0.4750(2) 0.08927(18) 0.0275(10) Uani 1 1 d . . . . .
H67 H 0.1552 -0.4753 0.1262 0.033 Uiso 1 1 calc R . . . .
C68 C 0.10824(17) -0.4625(3) 0.06422(19) 0.0339(12) Uani 1 1 d . . . . .
H68 H 0.0832 -0.4558 0.0842 0.041 Uiso 1 1 calc R . . . .
C69 C 0.10094(18) -0.4592(3) 0.00991(19) 0.0346(12) Uani 1 1 d . . . . .
C70 C 0.13773(17) -0.4719(3) -0.01885(17) 0.0290(11) Uani 1 1 d . . . . .
H70 H 0.1333 -0.4709 -0.0558 0.035 Uiso 1 1 calc R . . . .
C71 C 0.18086(17) -0.4859(2) 0.00584(16) 0.0255(10) Uani 1 1 d . . . . .
H71 H 0.2058 -0.4945 -0.0141 0.031 Uiso 1 1 calc R . . . .
C72 C 0.05461(18) -0.4424(4) -0.0176(2) 0.0527(16) Uani 1 1 d . . . . .
H72A H 0.0413 -0.4942 -0.0316 0.079 Uiso 1 1 calc GR . . . .
H72B H 0.0573 -0.4034 -0.0462 0.079 Uiso 1 1 calc GR . . . .
H72C H 0.0350 -0.4187 0.0070 0.079 Uiso 1 1 calc GR . . . .
Co4 Co 0.18245(2) 0.17482(3) 0.34226(2) 0.01801(13) Uani 1 1 d . . . . .
S10 S 0.26947(4) 0.08958(6) 0.39326(4) 0.0189(2) Uani 1 1 d . . . . .
S11 S 0.17219(4) 0.29147(6) 0.24613(4) 0.0198(2) Uani 1 1 d . . . . .
S12 S 0.12615(4) 0.01559(6) 0.31163(4) 0.0200(2) Uani 1 1 d . . . . .
O21 O 0.27130(9) 0.07465(16) 0.33760(10) 0.0202(6) Uani 1 1 d . . . . .
O22 O 0.26646(10) 0.01712(16) 0.42546(11) 0.0236(7) Uani 1 1 d . . . . .
O23 O 0.19594(10) 0.36348(16) 0.22900(11) 0.0237(7) Uani 1 1 d . . . . .
O24 O 0.18565(10) 0.21353(17) 0.22424(11) 0.0230(7) Uani 1 1 d D . . . .
O25 O 0.17018(10) 0.00180(17) 0.29209(11) 0.0242(7) Uani 1 1 d . . . . .
O26 O 0.10935(10) -0.04779(17) 0.34401(11) 0.0271(7) Uani 1 1 d . . . . .
N13 N 0.23003(11) 0.1532(2) 0.39722(12) 0.0195(8) Uani 1 1 d . . . . .
N15 N 0.17623(12) 0.28092(19) 0.30625(13) 0.0209(8) Uani 1 1 d . . . . .
N16 N 0.12943(12) 0.1029(2) 0.33898(13) 0.0215(8) Uani 1 1 d . . . . .
N14 N 0.15067(12) 0.23659(19) 0.40110(13) 0.0202(8) Uani 1 1 d . . . . .
C89 C 0.22033(15) 0.1807(2) 0.44968(16) 0.0228(9) Uani 1 1 d . . . . .
H89A H 0.2487 0.1989 0.4700 0.027 Uiso 1 1 calc R . . . .
H89B H 0.2071 0.1348 0.4685 0.027 Uiso 1 1 calc R . . . .
C90 C 0.18693(18) 0.2520(3) 0.44253(18) 0.0390(13) Uani 1 1 d . . . . .
H90A H 0.1734 0.2615 0.4756 0.047 Uiso 1 1 calc R . . . .
H90B H 0.2035 0.3028 0.4343 0.047 Uiso 1 1 calc R . . . .
C91 C 0.1314(2) 0.3131(3) 0.3770(2) 0.0432(14) Uani 1 1 d . . . . .
H91A H 0.1275 0.3543 0.4046 0.052 Uiso 1 1 calc R . . . .
H91B H 0.1010 0.3010 0.3589 0.052 Uiso 1 1 calc R . . . .
C92 C 0.16108(16) 0.3489(2) 0.33886(16) 0.0237(10) Uani 1 1 d . . . . .
H92A H 0.1439 0.3904 0.3167 0.028 Uiso 1 1 calc R . . . .
H92B H 0.1877 0.3764 0.3576 0.028 Uiso 1 1 calc R . . . .
C101 C 0.09376(15) 0.1296(3) 0.37046(17) 0.0244(10) Uani 1 1 d . . . . .
H10C H 0.0780 0.0809 0.3833 0.029 Uiso 1 1 calc R . . . .
H10D H 0.0712 0.1637 0.3492 0.029 Uiso 1 1 calc R . . . .
C100 C 0.11548(19) 0.1800(3) 0.4163(2) 0.0432(14) Uani 1 1 d . . . . .
H10E H 0.0916 0.2123 0.4315 0.052 Uiso 1 1 calc R . . . .
H10F H 0.1291 0.1418 0.4434 0.052 Uiso 1 1 calc R . . . .
C82 C 0.31973(14) 0.1417(3) 0.41758(15) 0.0201(9) Uani 1 1 d . . . . .
C83 C 0.32760(15) 0.2205(3) 0.39913(16) 0.0235(10) Uani 1 1 d . . . . .
H83 H 0.3065 0.2455 0.3738 0.028 Uiso 1 1 calc R . . . .
C84 C 0.36663(17) 0.2622(3) 0.41808(17) 0.0290(11) Uani 1 1 d . . . . .
H84 H 0.3721 0.3160 0.4055 0.035 Uiso 1 1 calc R . . . .
C85 C 0.39804(16) 0.2265(3) 0.45525(17) 0.0264(10) Uani 1 1 d . . . . .
C86 C 0.38903(16) 0.1490(3) 0.47412(17) 0.0283(10) Uani 1 1 d . . . . .
H86 H 0.4098 0.1244 0.5000 0.034 Uiso 1 1 calc R . . . .
C87 C 0.34978(15) 0.1064(3) 0.45547(16) 0.0244(10) Uani 1 1 d . . . . .
H87 H 0.3437 0.0533 0.4688 0.029 Uiso 1 1 calc R . . . .
C88 C 0.44128(17) 0.2721(3) 0.4742(2) 0.0393(13) Uani 1 1 d . . . . .
H88A H 0.4655 0.2570 0.4526 0.059 Uiso 1 1 calc GR . . . .
H88B H 0.4504 0.2571 0.5105 0.059 Uiso 1 1 calc GR . . . .
H88C H 0.4359 0.3318 0.4718 0.059 Uiso 1 1 calc GR . . . .
C102 C 0.08675(15) 0.0225(2) 0.25543(16) 0.0213(9) Uani 1 1 d . . . . .
C103 C 0.04186(16) 0.0007(3) 0.25726(18) 0.0279(10) Uani 1 1 d . . . . .
H103 H 0.0319 -0.0192 0.2888 0.033 Uiso 1 1 calc R . . . .
C104 C 0.01132(16) 0.0075(3) 0.21352(19) 0.0344(12) Uani 1 1 d . . . . .
H104 H -0.0195 -0.0079 0.2152 0.041 Uiso 1 1 calc R . . . .
C105 C 0.02550(17) 0.0372(3) 0.16658(18) 0.0338(12) Uani 1 1 d . . . . .
C106 C 0.07052(17) 0.0597(3) 0.16546(18) 0.0311(11) Uani 1 1 d . . . . .
H106 H 0.0804 0.0803 0.1340 0.037 Uiso 1 1 calc R . . . .
C107 C 0.10169(15) 0.0527(3) 0.20943(17) 0.0247(10) Uani 1 1 d . . . . .
H107 H 0.1325 0.0684 0.2081 0.030 Uiso 1 1 calc R . . . .
C108 C -0.00699(19) 0.0441(4) 0.1186(2) 0.0528(16) Uani 1 1 d . . . . .
H10G H -0.0352 0.0152 0.1240 0.079 Uiso 1 1 calc GR . . . .
H10H H 0.0066 0.0192 0.0891 0.079 Uiso 1 1 calc GR . . . .
H10I H -0.0136 0.1025 0.1111 0.079 Uiso 1 1 calc GR . . . .
C93 C 0.11451(15) 0.3052(2) 0.22374(16) 0.0207(9) Uani 1 1 d . . . . .
C94 C 0.08284(15) 0.2492(2) 0.23869(17) 0.0235(10) Uani 1 1 d . . . . .
H94 H 0.0920 0.2073 0.2632 0.028 Uiso 1 1 calc R . . . .
C95 C 0.03800(16) 0.2538(3) 0.21818(17) 0.0261(10) Uani 1 1 d . . . . .
H95 H 0.0167 0.2149 0.2288 0.031 Uiso 1 1 calc R . . . .
C96 C 0.02358(15) 0.3146(2) 0.18216(17) 0.0234(10) Uani 1 1 d . . . . .
C97 C 0.05514(16) 0.3719(3) 0.16919(17) 0.0254(10) Uani 1 1 d . . . . .
H97 H 0.0456 0.4149 0.1455 0.030 Uiso 1 1 calc R . . . .
C98 C 0.10018(16) 0.3690(2) 0.18947(16) 0.0237(10) Uani 1 1 d . . . . .
H98 H 0.1211 0.4098 0.1802 0.028 Uiso 1 1 calc R . . . .
C99 C -0.02470(16) 0.3154(3) 0.15745(18) 0.0314(11) Uani 1 1 d . . . . .
H99A H -0.0285 0.2727 0.1305 0.047 Uiso 1 1 calc GR . . . .
H99B H -0.0316 0.3696 0.1418 0.047 Uiso 1 1 calc GR . . . .
H99C H -0.0454 0.3043 0.1840 0.047 Uiso 1 1 calc GR . . . .
O27 O 0.37122(16) 0.4788(3) 0.07727(17) 0.0711(13) Uani 1 1 d . . . . .
Sr1 Sr 0.24227(2) -0.00871(2) 0.25154(2) 0.01764(9) Uani 1 1 d . . . . .
Sr2 Sr 0.25063(2) 0.48141(2) 0.24131(2) 0.01726(9) Uani 1 1 d . . . . .
H1A H 0.2847 0.1671 0.2555 0.026 Uiso 1 1 d DR . . . .
H1B H 0.2400 0.1677 0.2189 0.026 Uiso 1 1 d DR . . . .
H8C H 0.2684 0.6723 0.2842 0.026 Uiso 1 1 d DR . . . .
H8D H 0.2248(8) 0.6512(13) 0.2490(11) 0.026 Uiso 1 1 d DR . . . .


_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 2.167(3) . ?
Co1 N1 1.996(3) . ?
Co1 N2 2.183(3) . ?
Co1 N3 2.029(3) . ?
Co1 N4 2.018(3) . ?
S3 O6 1.460(3) . ?
S3 O7 1.444(3) . ?
S3 N4 1.573(4) . ?
S3 C21 1.788(4) . ?
S1 O2 1.449(3) . ?
S1 O3 1.450(3) . ?
S1 N1 1.571(4) . ?
S1 C1 1.773(4) . ?
S2 O4 1.448(3) . ?
S2 O5 1.445(3) . ?
S2 N3 1.557(4) . ?
S2 C12 1.764(5) . ?
O1 Sr1 2.560(3) . ?
O1 H1A 0.973(2) . ?
O1 H1B 0.972(2) . ?
O5 Sr2 2.442(3) . ?
O3 Sr1 2.448(3) . ?
O6 Sr1 2.664(3) . ?
N1 C8 1.468(5) . ?
N2 C9 1.472(5) . ?
N2 C10 1.480(5) . ?
N2 C19 1.480(5) . ?
N3 C11 1.487(5) . ?
N4 C20 1.484(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C22 C21 1.367(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.528(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C2 C1 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(6) . ?
C14 C15 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.508(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 C6 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(7) . ?
C16 C17 1.377(7) . ?
C12 C17 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C21 1.398(6) . ?
C26 C25 1.379(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.488(6) . ?
C15 C18 1.501(6) . ?
C17 H17 0.9500 . ?
C4 C5 1.386(7) . ?
C4 C7 1.506(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C24 C25 1.389(7) . ?
C24 C27 1.509(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(6) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Co2 O8 2.171(3) . ?
Co2 N6 2.178(3) . ?
Co2 N5 2.035(3) . ?
Co2 N8 2.014(4) . ?
Co2 N7 2.008(3) . ?
S4 O9 1.445(3) . ?
S4 O10 1.450(3) . ?
S4 N5 1.564(4) . ?
S4 C28 1.767(4) . ?
S5 O11 1.444(3) . ?
S5 O12 1.452(3) . ?
S5 N7 1.568(4) . ?
S5 C39 1.778(5) . ?
S6 O13 1.444(3) . ?
S6 O14 1.453(3) . ?
S6 N8 1.575(4) . ?
S6 C48 1.784(4) . ?
O8 Sr2 2.555(3) . ?
O8 H8C 0.987(2) . ?
O8 H8D 0.981(5) . ?
O14 Sr2 2.618(3) . ?
O12 Sr2 2.456(3) . ?
N6 C36 1.469(5) . ?
N6 C37 1.485(5) . ?
N6 C46 1.469(6) . ?
N5 C35 1.481(5) . ?
N8 C47 1.488(5) . ?
N7 C38 1.476(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.503(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.372(6) . ?
C43 C44 1.370(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(7) . ?
C41 C40 1.389(7) . ?
C51 C50 1.383(6) . ?
C51 C54 1.506(6) . ?
C51 C52 1.381(6) . ?
C28 C29 1.387(6) . ?
C28 C33 1.398(6) . ?
C48 C49 1.380(6) . ?
C48 C53 1.387(6) . ?
C42 C45 1.516(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.521(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C49 1.397(6) . ?
C49 H49 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.518(6) . ?
C31 C30 1.374(7) . ?
C31 C32 1.390(7) . ?
C31 C34 1.511(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.385(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.384(6) . ?
C30 H30 0.9500 . ?
C44 H44 0.9500 . ?
C44 C39 1.378(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33 0.9500 . ?
C52 H52 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Co3 N9 1.942(4) . ?
Co3 N11 1.954(3) . ?
Co3 N12 1.948(4) . ?
Co3 N10 2.106(4) . ?
S7 O15 1.449(3) . ?
S7 O16 1.443(3) . ?
S7 N9 1.584(4) . ?
S7 C55 1.780(4) . ?
S8 O17 1.439(3) . ?
S8 O18 1.452(3) . ?
S8 N11 1.571(4) . ?
S8 C66 1.766(5) . ?
S9 O19 1.452(3) . ?
S9 O20 1.450(3) . ?
S9 N12 1.558(4) . ?
S9 C75 1.773(5) . ?
O15 Sr2 2.668(3) 1_545 ?
O20 Sr1 2.496(3) . ?
N9 C62 1.478(5) . ?
N11 C65 1.468(5) . ?
N12 C74 1.496(5) . ?
N10 C63 1.468(6) . ?
N10 C64 1.496(6) . ?
N10 C73 1.454(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.499(6) . ?
C78 C77 1.385(6) . ?
C78 C79 1.394(6) . ?
C78 C81 1.499(6) . ?
C77 H77 0.9500 . ?
C77 C76 1.373(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.379(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.501(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.524(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C55 C56 1.374(6) . ?
C55 C60 1.391(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(6) . ?
C58 C59 1.393(6) . ?
C58 C61 1.505(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(6) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C75 C80 1.391(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.377(6) . ?
C79 H79 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C66 C67 1.388(6) . ?
C66 C71 1.398(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.373(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.399(7) . ?
C69 C70 1.391(7) . ?
C69 C72 1.506(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(6) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Co4 N13 1.931(3) . ?
Co4 N15 1.953(3) . ?
Co4 N16 1.948(3) . ?
Co4 N14 2.114(3) . ?
S10 O21 1.464(3) . ?
S10 O22 1.445(3) . ?
S10 N13 1.567(3) . ?
S10 C82 1.771(4) . ?
S11 O23 1.452(3) . ?
S11 O24 1.454(3) . ?
S11 N15 1.555(4) . ?
S11 C93 1.762(5) . ?
S12 O25 1.459(3) . ?
S12 O26 1.442(3) . ?
S12 N16 1.579(3) . ?
S12 C102 1.774(4) . ?
O21 Sr1 2.669(3) . ?
O23 Sr2 2.502(3) . ?
O25 Sr1 2.471(3) . ?
N13 C89 1.480(5) . ?
N15 C92 1.481(5) . ?
N16 C101 1.458(5) . ?
N14 C90 1.461(6) . ?
N14 C91 1.475(6) . ?
N14 C100 1.468(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.519(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.498(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C100 1.526(6) . ?
C100 H10E 0.9900 . ?
C100 H10F 0.9900 . ?
C82 C83 1.389(6) . ?
C82 C87 1.380(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(6) . ?
C85 C86 1.381(6) . ?
C85 C88 1.517(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.395(6) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C102 C103 1.379(6) . ?
C102 C107 1.396(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.380(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.405(7) . ?
C105 C106 1.383(7) . ?
C105 C108 1.498(6) . ?
C106 H106 0.9500 . ?
C106 C107 1.396(6) . ?
C107 H107 0.9500 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C93 C94 1.385(6) . ?
C93 C98 1.398(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.382(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.392(6) . ?
C96 C97 1.381(6) . ?
C96 C99 1.507(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.384(6) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
Sr2 H8D 2.86(3) . ?

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 N2 168.20(12) . . ?
N1 Co1 O1 109.10(12) . . ?
N1 Co1 N2 82.39(14) . . ?
N1 Co1 N3 111.56(15) . . ?
N1 Co1 N4 112.62(14) . . ?
N3 Co1 O1 92.39(12) . . ?
N3 Co1 N2 80.51(13) . . ?
N4 Co1 O1 96.05(12) . . ?
N4 Co1 N2 81.45(13) . . ?
N4 Co1 N3 129.07(14) . . ?
O6 S3 N4 108.86(18) . . ?
O6 S3 C21 107.05(19) . . ?
O7 S3 O6 115.43(17) . . ?
O7 S3 N4 113.58(18) . . ?
O7 S3 C21 104.83(19) . . ?
N4 S3 C21 106.43(19) . . ?
O2 S1 O3 116.61(18) . . ?
O2 S1 N1 113.08(19) . . ?
O2 S1 C1 105.59(19) . . ?
O3 S1 N1 106.81(18) . . ?
O3 S1 C1 105.60(19) . . ?
N1 S1 C1 108.68(19) . . ?
O4 S2 N3 109.38(17) . . ?
O4 S2 C12 104.44(19) . . ?
O5 S2 O4 114.13(19) . . ?
O5 S2 N3 112.99(19) . . ?
O5 S2 C12 105.19(19) . . ?
N3 S2 C12 110.2(2) . . ?
Co1 O1 Sr1 118.58(10) . . ?
Co1 O1 H1A 103.02(19) . . ?
Co1 O1 H1B 107.05(18) . . ?
Sr1 O1 H1A 115.70(18) . . ?
Sr1 O1 H1B 105.85(18) . . ?
H1A O1 H1B 105.8(2) . . ?
S2 O5 Sr2 159.8(2) . . ?
S1 O3 Sr1 163.43(18) . . ?
S3 O6 Sr1 148.08(18) . . ?
S1 N1 Co1 129.7(2) . . ?
C8 N1 Co1 113.7(3) . . ?
C8 N1 S1 116.2(3) . . ?
C9 N2 Co1 105.2(3) . . ?
C9 N2 C10 112.4(4) . . ?
C9 N2 C19 113.1(3) . . ?
C10 N2 Co1 108.3(2) . . ?
C10 N2 C19 111.7(3) . . ?
C19 N2 Co1 105.5(3) . . ?
S2 N3 Co1 131.2(2) . . ?
C11 N3 Co1 113.4(3) . . ?
C11 N3 S2 114.5(3) . . ?
S3 N4 Co1 130.4(2) . . ?
C20 N4 Co1 114.9(3) . . ?
C20 N4 S3 111.7(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
N1 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
N1 C8 C9 107.3(4) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(4) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
N4 C20 H20A 110.0 . . ?
N4 C20 H20B 110.0 . . ?
N4 C20 C19 108.5(3) . . ?
H20A C20 H20B 108.4 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C2 C1 S1 119.0(3) . . ?
C6 C1 S1 120.8(3) . . ?
C6 C1 C2 120.2(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C17 C16 C15 121.8(4) . . ?
C13 C12 S2 119.7(3) . . ?
C17 C12 S2 120.9(3) . . ?
C17 C12 C13 118.9(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C21 119.3(4) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
N2 C10 C11 111.2(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C14 C15 C18 121.2(5) . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 C18 121.7(4) . . ?
C22 C21 S3 120.5(3) . . ?
C22 C21 C26 120.0(4) . . ?
C26 C21 S3 119.5(3) . . ?
C16 C17 C12 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C7 120.3(5) . . ?
C5 C4 C7 121.4(5) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C11 C10 107.7(3) . . ?
N3 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 C27 121.9(5) . . ?
C25 C24 C27 120.0(5) . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C19 C20 110.7(3) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 Co2 N6 169.17(12) . . ?
N5 Co2 O8 92.68(12) . . ?
N5 Co2 N6 80.94(13) . . ?
N8 Co2 O8 94.83(12) . . ?
N8 Co2 N6 82.03(14) . . ?
N8 Co2 N5 125.64(14) . . ?
N7 Co2 O8 109.01(13) . . ?
N7 Co2 N6 81.73(14) . . ?
N7 Co2 N5 116.16(15) . . ?
N7 Co2 N8 111.76(14) . . ?
O9 S4 O10 115.48(18) . . ?
O9 S4 N5 112.48(19) . . ?
O9 S4 C28 104.22(19) . . ?
O10 S4 N5 109.78(18) . . ?
O10 S4 C28 104.68(19) . . ?
N5 S4 C28 109.6(2) . . ?
O11 S5 O12 116.33(17) . . ?
O11 S5 N7 112.99(18) . . ?
O11 S5 C39 105.74(19) . . ?
O12 S5 N7 107.30(18) . . ?
O12 S5 C39 105.0(2) . . ?
N7 S5 C39 109.01(19) . . ?
O13 S6 O14 115.29(18) . . ?
O13 S6 N8 112.63(19) . . ?
O13 S6 C48 104.33(19) . . ?
O14 S6 N8 109.49(19) . . ?
O14 S6 C48 107.57(19) . . ?
N8 S6 C48 106.96(18) . . ?
Co2 O8 Sr2 118.40(11) . . ?
Co2 O8 H8C 93.59(18) . . ?
Co2 O8 H8D 109(2) . . ?
Sr2 O8 H8C 132.9(2) . . ?
Sr2 O8 H8D 98.2(18) . . ?
H8C O8 H8D 103.3(9) . . ?
S6 O14 Sr2 148.21(18) . . ?
S5 O12 Sr2 162.13(18) . . ?
C36 N6 Co2 107.9(3) . . ?
C36 N6 C37 111.8(3) . . ?
C37 N6 Co2 106.8(3) . . ?
C46 N6 Co2 104.9(3) . . ?
C46 N6 C36 111.9(3) . . ?
C46 N6 C37 112.9(3) . . ?
S4 N5 Co2 131.8(2) . . ?
C35 N5 Co2 113.8(3) . . ?
C35 N5 S4 113.5(3) . . ?
S6 N8 Co2 131.4(2) . . ?
C47 N8 Co2 114.2(3) . . ?
C47 N8 S6 112.5(3) . . ?
S5 N7 Co2 129.6(2) . . ?
C38 N7 Co2 113.9(3) . . ?
C38 N7 S5 115.9(3) . . ?
N8 C47 H47A 110.0 . . ?
N8 C47 H47B 110.0 . . ?
N8 C47 C46 108.3(4) . . ?
H47A C47 H47B 108.4 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C44 C43 C42 122.8(4) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C50 C51 C54 120.9(4) . . ?
C52 C51 C50 118.4(4) . . ?
C52 C51 C54 120.6(4) . . ?
C29 C28 S4 119.1(3) . . ?
C29 C28 C33 120.2(4) . . ?
C33 C28 S4 120.5(3) . . ?
C49 C48 S6 118.6(3) . . ?
C49 C48 C53 120.1(4) . . ?
C53 C48 S6 121.3(3) . . ?
C43 C42 C41 117.7(5) . . ?
C43 C42 C45 121.5(5) . . ?
C41 C42 C45 120.8(5) . . ?
N6 C36 H36A 109.4 . . ?
N6 C36 H36B 109.4 . . ?
N6 C36 C35 111.0(3) . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
N5 C35 C36 107.1(3) . . ?
N5 C35 H35A 110.3 . . ?
N5 C35 H35B 110.3 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.0(4) . . ?
C49 C50 H50 119.5 . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
N7 C38 H38A 110.1 . . ?
N7 C38 H38B 110.1 . . ?
N7 C38 C37 108.0(3) . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C30 C31 C32 117.7(5) . . ?
C30 C31 C34 121.8(5) . . ?
C32 C31 C34 120.5(5) . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.4(4) . . ?
C52 C53 H53 120.3 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.1(5) . . ?
C31 C30 H30 118.9 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C39 119.2(4) . . ?
C39 C44 H44 120.4 . . ?
N6 C37 C38 110.0(4) . . ?
N6 C37 H37A 109.7 . . ?
N6 C37 H37B 109.7 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(5) . . ?
C33 C32 H32 118.9 . . ?
N6 C46 C47 111.6(4) . . ?
N6 C46 H46A 109.3 . . ?
N6 C46 H46B 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C40 C39 S5 119.7(4) . . ?
C44 C39 S5 120.5(3) . . ?
C44 C39 C40 119.7(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C33 H33 120.7 . . ?
C32 C33 C28 118.7(4) . . ?
C32 C33 H33 120.7 . . ?
C51 C52 C53 121.5(4) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N9 Co3 N11 113.71(15) . . ?
N9 Co3 N12 124.13(15) . . ?
N9 Co3 N10 83.14(15) . . ?
N11 Co3 N10 84.54(14) . . ?
N12 Co3 N11 118.92(15) . . ?
N12 Co3 N10 84.39(14) . . ?
O15 S7 N9 106.70(18) . . ?
O15 S7 C55 108.31(19) . . ?
O16 S7 O15 116.30(18) . . ?
O16 S7 N9 113.60(19) . . ?
O16 S7 C55 105.8(2) . . ?
N9 S7 C55 105.52(19) . . ?
O17 S8 O18 116.80(18) . . ?
O17 S8 N11 113.3(2) . . ?
O17 S8 C66 106.9(2) . . ?
O18 S8 N11 106.34(18) . . ?
O18 S8 C66 106.7(2) . . ?
N11 S8 C66 106.26(19) . . ?
O19 S9 N12 107.45(18) . . ?
O19 S9 C75 105.82(19) . . ?
O20 S9 O19 115.83(18) . . ?
O20 S9 N12 113.89(19) . . ?
O20 S9 C75 104.69(19) . . ?
N12 S9 C75 108.6(2) . . ?
S7 O15 Sr2 150.26(17) . 1_545 ?
S9 O20 Sr1 164.3(2) . . ?
S7 N9 Co3 125.6(2) . . ?
C62 N9 Co3 116.1(3) . . ?
C62 N9 S7 115.3(3) . . ?
S8 N11 Co3 128.0(2) . . ?
C65 N11 Co3 114.0(3) . . ?
C65 N11 S8 118.0(3) . . ?
S9 N12 Co3 129.2(2) . . ?
C74 N12 Co3 113.3(3) . . ?
C74 N12 S9 117.2(3) . . ?
C63 N10 Co3 106.0(3) . . ?
C63 N10 C64 110.9(4) . . ?
C64 N10 Co3 105.7(3) . . ?
C73 N10 Co3 106.2(3) . . ?
C73 N10 C63 114.2(4) . . ?
C73 N10 C64 113.1(4) . . ?
N9 C62 H62A 110.3 . . ?
N9 C62 H62B 110.3 . . ?
N9 C62 C63 107.0(4) . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
C77 C78 C79 117.2(4) . . ?
C77 C78 C81 122.4(4) . . ?
C79 C78 C81 120.4(4) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 C78 121.5(4) . . ?
C76 C77 H77 119.3 . . ?
C77 C76 H76 119.7 . . ?
C77 C76 C75 120.6(4) . . ?
C75 C76 H76 119.7 . . ?
N10 C63 C62 112.4(4) . . ?
N10 C63 H63A 109.1 . . ?
N10 C63 H63B 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
N10 C64 H64A 109.3 . . ?
N10 C64 H64B 109.3 . . ?
N10 C64 C65 111.6(4) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
N11 C65 C64 109.2(4) . . ?
N11 C65 H65A 109.8 . . ?
N11 C65 H65B 109.8 . . ?
C64 C65 H65A 109.8 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
N12 C74 H74A 110.4 . . ?
N12 C74 H74B 110.4 . . ?
N12 C74 C73 106.5(3) . . ?
H74A C74 H74B 108.6 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
N10 C73 C74 111.7(4) . . ?
N10 C73 H73A 109.3 . . ?
N10 C73 H73B 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
C56 C55 S7 121.2(3) . . ?
C56 C55 C60 120.6(4) . . ?
C60 C55 S7 118.1(3) . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.6(4) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 117.6(4) . . ?
C57 C58 C61 121.9(5) . . ?
C59 C58 C61 120.5(4) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.8(4) . . ?
C60 C59 H59 119.1 . . ?
C55 C60 H60 120.7 . . ?
C59 C60 C55 118.7(4) . . ?
C59 C60 H60 120.7 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C76 C75 S9 119.7(3) . . ?
C76 C75 C80 119.3(4) . . ?
C80 C75 S9 121.0(3) . . ?
C75 C80 H80 120.3 . . ?
C79 C80 C75 119.3(4) . . ?
C79 C80 H80 120.3 . . ?
C78 C79 H79 119.0 . . ?
C80 C79 C78 122.0(4) . . ?
C80 C79 H79 119.0 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C67 C66 S8 121.1(3) . . ?
C67 C66 C71 120.2(4) . . ?
C71 C66 S8 118.5(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.5(4) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.5(5) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C72 121.6(5) . . ?
C70 C69 C68 118.5(5) . . ?
C70 C69 C72 119.9(5) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.7(4) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 H71 120.2 . . ?
C70 C71 C66 119.5(4) . . ?
C70 C71 H71 120.2 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N13 Co4 N15 122.49(15) . . ?
N13 Co4 N16 116.75(15) . . ?
N13 Co4 N14 84.30(14) . . ?
N15 Co4 N14 84.18(13) . . ?
N16 Co4 N15 117.80(15) . . ?
N16 Co4 N14 84.33(14) . . ?
O21 S10 N13 105.75(17) . . ?
O21 S10 C82 108.48(18) . . ?
O22 S10 O21 116.18(17) . . ?
O22 S10 N13 114.07(18) . . ?
O22 S10 C82 106.20(18) . . ?
N13 S10 C82 105.57(19) . . ?
O23 S11 O24 114.78(17) . . ?
O23 S11 N15 113.56(18) . . ?
O23 S11 C93 106.30(18) . . ?
O24 S11 N15 107.19(18) . . ?
O24 S11 C93 105.99(18) . . ?
N15 S11 C93 108.63(19) . . ?
O25 S12 N16 105.87(18) . . ?
O25 S12 C102 105.32(19) . . ?
O26 S12 O25 117.47(18) . . ?
O26 S12 N16 112.78(18) . . ?
O26 S12 C102 106.44(19) . . ?
N16 S12 C102 108.45(18) . . ?
S10 O21 Sr1 149.47(16) . . ?
S11 O23 Sr2 154.12(18) . . ?
S12 O25 Sr1 173.32(19) . . ?
S10 N13 Co4 124.40(19) . . ?
C89 N13 Co4 115.2(3) . . ?
C89 N13 S10 118.0(3) . . ?
S11 N15 Co4 124.51(19) . . ?
C92 N15 Co4 113.7(3) . . ?
C92 N15 S11 119.2(3) . . ?
S12 N16 Co4 124.6(2) . . ?
C101 N16 Co4 115.0(3) . . ?
C101 N16 S12 119.9(3) . . ?
C90 N14 Co4 105.1(3) . . ?
C90 N14 C91 113.1(4) . . ?
C90 N14 C100 113.6(4) . . ?
C91 N14 Co4 105.9(3) . . ?
C100 N14 Co4 105.8(3) . . ?
C100 N14 C91 112.4(4) . . ?
N13 C89 H89A 110.2 . . ?
N13 C89 H89B 110.2 . . ?
N13 C89 C90 107.4(3) . . ?
H89A C89 H89B 108.5 . . ?
C90 C89 H89A 110.2 . . ?
C90 C89 H89B 110.2 . . ?
N14 C90 C89 112.4(4) . . ?
N14 C90 H90A 109.1 . . ?
N14 C90 H90B 109.1 . . ?
C89 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
N14 C91 H91A 109.2 . . ?
N14 C91 H91B 109.2 . . ?
N14 C91 C92 112.0(4) . . ?
H91A C91 H91B 107.9 . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
N15 C92 C91 108.4(3) . . ?
N15 C92 H92A 110.0 . . ?
N15 C92 H92B 110.0 . . ?
C91 C92 H92A 110.0 . . ?
C91 C92 H92B 110.0 . . ?
H92A C92 H92B 108.4 . . ?
N16 C101 H10C 110.0 . . ?
N16 C101 H10D 110.0 . . ?
N16 C101 C100 108.5(4) . . ?
H10C C101 H10D 108.4 . . ?
C100 C101 H10C 110.0 . . ?
C100 C101 H10D 110.0 . . ?
N14 C100 C101 112.5(4) . . ?
N14 C100 H10E 109.1 . . ?
N14 C100 H10F 109.1 . . ?
C101 C100 H10E 109.1 . . ?
C101 C100 H10F 109.1 . . ?
H10E C100 H10F 107.8 . . ?
C83 C82 S10 118.6(3) . . ?
C87 C82 S10 121.0(3) . . ?
C87 C82 C83 120.3(4) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 C82 119.2(4) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 H84 119.4 . . ?
C83 C84 C85 121.2(4) . . ?
C85 C84 H84 119.4 . . ?
C84 C85 C88 120.3(4) . . ?
C86 C85 C84 118.7(4) . . ?
C86 C85 C88 120.9(4) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.6(4) . . ?
C87 C86 H86 119.7 . . ?
C82 C87 C86 119.9(4) . . ?
C82 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C103 C102 S12 120.9(3) . . ?
C103 C102 C107 120.3(4) . . ?
C107 C102 S12 118.7(3) . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.5(4) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 119.8 . . ?
C103 C104 C105 120.4(5) . . ?
C105 C104 H104 119.8 . . ?
C104 C105 C108 121.2(5) . . ?
C106 C105 C104 118.5(4) . . ?
C106 C105 C108 120.3(5) . . ?
C105 C106 H106 119.2 . . ?
C105 C106 C107 121.5(4) . . ?
C107 C106 H106 119.2 . . ?
C102 C107 H107 120.6 . . ?
C106 C107 C102 118.8(4) . . ?
C106 C107 H107 120.6 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C94 C93 S11 119.1(3) . . ?
C94 C93 C98 119.2(4) . . ?
C98 C93 S11 121.7(3) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.5(4) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 119.5 . . ?
C94 C95 C96 121.0(4) . . ?
C96 C95 H95 119.5 . . ?
C95 C96 C99 120.4(4) . . ?
C97 C96 C95 117.8(4) . . ?
C97 C96 C99 121.8(4) . . ?
C96 C97 H97 118.9 . . ?
C96 C97 C98 122.3(4) . . ?
C98 C97 H97 118.9 . . ?
C93 C98 H98 120.5 . . ?
C97 C98 C93 119.1(4) . . ?
C97 C98 H98 120.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 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 N1 C8 C9 -36.7(4) . . . . ?
Co1 N2 C9 C8 -39.8(4) . . . . ?
Co1 N2 C10 C11 -33.4(4) . . . . ?
Co1 N2 C19 C20 -42.6(4) . . . . ?
Co1 N3 C11 C10 -40.3(5) . . . . ?
Co1 N4 C20 C19 -28.0(4) . . . . ?
S3 N4 C20 C19 169.4(3) . . . . ?
S1 N1 C8 C9 149.9(3) . . . . ?
S1 C1 C6 C5 179.0(3) . . . . ?
S2 N3 C11 C10 149.3(3) . . . . ?
S2 C12 C17 C16 -170.5(4) . . . . ?
O2 S1 O3 Sr1 -140.0(6) . . . . ?
O2 S1 N1 Co1 147.7(2) . . . . ?
O2 S1 N1 C8 -40.1(4) . . . . ?
O2 S1 C1 C2 -167.1(3) . . . . ?
O2 S1 C1 C6 13.2(4) . . . . ?
O4 S2 O5 Sr2 -40.6(6) . . . . ?
O4 S2 N3 Co1 8.5(4) . . . . ?
O4 S2 N3 C11 176.8(3) . . . . ?
O4 S2 C12 C13 -93.9(4) . . . . ?
O4 S2 C12 C17 78.3(4) . . . . ?
O5 S2 N3 Co1 -119.8(3) . . . . ?
O5 S2 N3 C11 48.5(4) . . . . ?
O5 S2 C12 C13 26.6(4) . . . . ?
O5 S2 C12 C17 -161.3(4) . . . . ?
O3 S1 N1 Co1 18.1(3) . . . . ?
O3 S1 N1 C8 -169.7(3) . . . . ?
O3 S1 C1 C2 -43.0(4) . . . . ?
O3 S1 C1 C6 137.3(3) . . . . ?
O6 S3 N4 Co1 13.3(3) . . . . ?
O6 S3 N4 C20 172.4(3) . . . . ?
O6 S3 C21 C22 -104.5(4) . . . . ?
O6 S3 C21 C26 77.2(4) . . . . ?
O7 S3 O6 Sr1 77.0(4) . . . . ?
O7 S3 N4 Co1 -116.8(3) . . . . ?
O7 S3 N4 C20 42.3(3) . . . . ?
O7 S3 C21 C22 18.6(4) . . . . ?
O7 S3 C21 C26 -159.7(3) . . . . ?
N1 S1 O3 Sr1 -12.5(7) . . . . ?
N1 S1 C1 C2 71.3(4) . . . . ?
N1 S1 C1 C6 -108.4(4) . . . . ?
N1 C8 C9 N2 51.3(5) . . . . ?
N2 C10 C11 N3 48.0(5) . . . . ?
N3 S2 O5 Sr2 85.2(6) . . . . ?
N3 S2 C12 C13 148.7(3) . . . . ?
N3 S2 C12 C17 -39.1(4) . . . . ?
N4 S3 O6 Sr1 -52.1(4) . . . . ?
N4 S3 C21 C22 139.2(4) . . . . ?
N4 S3 C21 C26 -39.0(4) . . . . ?
N4 C20 C19 N2 47.4(5) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C27 -177.6(4) . . . . ?
C23 C22 C21 S3 178.3(3) . . . . ?
C23 C22 C21 C26 -3.5(7) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 C7 -179.4(5) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
C14 C13 C12 S2 169.3(4) . . . . ?
C14 C13 C12 C17 -3.0(7) . . . . ?
C3 C2 C1 S1 -178.6(3) . . . . ?
C3 C2 C1 C6 1.1(6) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C13 C14 C15 C18 -177.0(4) . . . . ?
C13 C12 C17 C16 1.7(7) . . . . ?
C9 N2 C10 C11 -149.1(4) . . . . ?
C9 N2 C19 C20 71.9(5) . . . . ?
C1 S1 O3 Sr1 103.1(7) . . . . ?
C1 S1 N1 Co1 -95.4(3) . . . . ?
C1 S1 N1 C8 76.8(3) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 C6 C5 C4 -0.4(7) . . . . ?
C12 S2 O5 Sr2 -154.5(5) . . . . ?
C12 S2 N3 Co1 122.9(3) . . . . ?
C12 S2 N3 C11 -68.9(4) . . . . ?
C10 N2 C9 C8 77.8(4) . . . . ?
C10 N2 C19 C20 -160.1(4) . . . . ?
C15 C14 C13 C12 1.3(7) . . . . ?
C15 C16 C17 C12 1.3(7) . . . . ?
C21 S3 O6 Sr1 -166.7(3) . . . . ?
C21 S3 N4 Co1 128.4(3) . . . . ?
C21 S3 N4 C20 -72.5(3) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C21 C26 C25 C24 -0.1(7) . . . . ?
C17 C16 C15 C14 -2.9(7) . . . . ?
C17 C16 C15 C18 175.7(4) . . . . ?
C7 C4 C5 C6 179.8(5) . . . . ?
C19 N2 C9 C8 -154.4(4) . . . . ?
C19 N2 C10 C11 82.4(4) . . . . ?
C25 C26 C21 S3 -179.0(3) . . . . ?
C25 C26 C21 C22 2.7(7) . . . . ?
C27 C24 C25 C26 176.8(4) . . . . ?
Co2 N6 C36 C35 36.2(4) . . . . ?
Co2 N6 C37 C38 37.7(4) . . . . ?
Co2 N6 C46 C47 42.6(4) . . . . ?
Co2 N5 C35 C36 37.7(4) . . . . ?
Co2 N8 C47 C46 28.2(4) . . . . ?
Co2 N7 C38 C37 36.8(4) . . . . ?
S4 N5 C35 C36 -151.4(3) . . . . ?
S4 C28 C29 C30 175.5(3) . . . . ?
S4 C28 C33 C32 -175.7(4) . . . . ?
S5 N7 C38 C37 -151.2(3) . . . . ?
S6 N8 C47 C46 -165.7(3) . . . . ?
S6 C48 C49 C50 178.8(3) . . . . ?
S6 C48 C53 C52 -177.5(3) . . . . ?
O11 S5 O12 Sr2 137.8(6) . . . . ?
O11 S5 N7 Co2 -149.8(2) . . . . ?
O11 S5 N7 C38 39.8(4) . . . . ?
O11 S5 C39 C40 -25.1(4) . . . . ?
O11 S5 C39 C44 159.2(3) . . . . ?
O9 S4 N5 Co2 126.5(3) . . . . ?
O9 S4 N5 C35 -42.3(4) . . . . ?
O9 S4 C28 C29 172.2(3) . . . . ?
O9 S4 C28 C33 -13.3(4) . . . . ?
O13 S6 O14 Sr2 -80.7(4) . . . . ?
O13 S6 N8 Co2 123.5(3) . . . . ?
O13 S6 N8 C47 -39.5(3) . . . . ?
O13 S6 C48 C49 -36.9(4) . . . . ?
O13 S6 C48 C53 141.7(4) . . . . ?
O14 S6 N8 Co2 -6.2(3) . . . . ?
O14 S6 N8 C47 -169.2(3) . . . . ?
O14 S6 C48 C49 86.1(4) . . . . ?
O14 S6 C48 C53 -95.4(4) . . . . ?
O12 S5 N7 Co2 -20.2(3) . . . . ?
O12 S5 N7 C38 169.4(3) . . . . ?
O12 S5 C39 C40 -148.7(4) . . . . ?
O12 S5 C39 C44 35.6(4) . . . . ?
O10 S4 N5 Co2 -3.6(3) . . . . ?
O10 S4 N5 C35 -172.4(3) . . . . ?
O10 S4 C28 C29 -66.1(4) . . . . ?
O10 S4 C28 C33 108.4(4) . . . . ?
N6 C36 C35 N5 -48.6(5) . . . . ?
N5 S4 C28 C29 51.6(4) . . . . ?
N5 S4 C28 C33 -133.9(4) . . . . ?
N8 S6 O14 Sr2 47.5(4) . . . . ?
N8 S6 C48 C49 -156.4(3) . . . . ?
N8 S6 C48 C53 22.1(4) . . . . ?
N8 C47 C46 N6 -47.9(5) . . . . ?
N7 S5 O12 Sr2 10.2(7) . . . . ?
N7 S5 C39 C40 96.6(4) . . . . ?
N7 S5 C39 C44 -79.1(4) . . . . ?
N7 C38 C37 N6 -49.3(5) . . . . ?
C43 C44 C39 S5 176.8(3) . . . . ?
C43 C44 C39 C40 1.1(7) . . . . ?
C41 C40 C39 S5 -176.4(4) . . . . ?
C41 C40 C39 C44 -0.6(8) . . . . ?
C51 C50 C49 C48 -1.3(7) . . . . ?
C28 S4 N5 Co2 -118.1(3) . . . . ?
C28 S4 N5 C35 73.2(3) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C48 S6 O14 Sr2 163.4(3) . . . . ?
C48 S6 N8 Co2 -122.5(3) . . . . ?
C48 S6 N8 C47 74.5(3) . . . . ?
C48 C53 C52 C51 -1.4(7) . . . . ?
C42 C43 C44 C39 -1.0(7) . . . . ?
C42 C41 C40 C39 0.0(9) . . . . ?
C36 N6 C37 C38 -80.2(4) . . . . ?
C36 N6 C46 C47 159.4(4) . . . . ?
C29 C28 C33 C32 -1.3(7) . . . . ?
C50 C51 C52 C53 0.5(7) . . . . ?
C49 C48 C53 C52 1.0(6) . . . . ?
C31 C32 C33 C28 0.4(7) . . . . ?
C53 C48 C49 C50 0.3(6) . . . . ?
C54 C51 C50 C49 -175.6(4) . . . . ?
C54 C51 C52 C53 177.0(4) . . . . ?
C40 C41 C42 C43 0.1(8) . . . . ?
C40 C41 C42 C45 -179.2(5) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C44 C43 C42 C41 0.4(8) . . . . ?
C44 C43 C42 C45 179.7(4) . . . . ?
C37 N6 C36 C35 153.3(4) . . . . ?
C37 N6 C46 C47 -73.3(4) . . . . ?
C32 C31 C30 C29 -1.1(7) . . . . ?
C46 N6 C36 C35 -78.8(4) . . . . ?
C46 N6 C37 C38 152.6(4) . . . . ?
C39 S5 O12 Sr2 -105.7(6) . . . . ?
C39 S5 N7 Co2 93.0(3) . . . . ?
C39 S5 N7 C38 -77.4(3) . . . . ?
C34 C31 C30 C29 177.1(5) . . . . ?
C34 C31 C32 C33 -177.4(5) . . . . ?
C33 C28 C29 C30 1.0(7) . . . . ?
C52 C51 C50 C49 0.9(7) . . . . ?
Co3 N9 C62 C63 26.1(5) . . . . ?
Co3 N11 C65 C64 29.2(5) . . . . ?
Co3 N12 C74 C73 33.2(4) . . . . ?
Co3 N10 C63 C62 38.5(5) . . . . ?
Co3 N10 C64 C65 35.5(4) . . . . ?
Co3 N10 C73 C74 37.6(4) . . . . ?
S7 N9 C62 C63 -172.5(3) . . . . ?
S7 C55 C56 C57 178.1(3) . . . . ?
S7 C55 C60 C59 -179.5(3) . . . . ?
S8 N11 C65 C64 -148.1(3) . . . . ?
S8 C66 C67 C68 175.6(3) . . . . ?
S8 C66 C71 C70 -174.7(3) . . . . ?
S9 N12 C74 C73 -141.9(3) . . . . ?
S9 C75 C80 C79 -178.6(3) . . . . ?
O15 S7 N9 Co3 -19.4(3) . . . . ?
O15 S7 N9 C62 -178.8(3) . . . . ?
O15 S7 C55 C56 113.0(4) . . . . ?
O15 S7 C55 C60 -70.2(4) . . . . ?
O16 S7 O15 Sr2 -49.7(4) . . . 1_545 ?
O16 S7 N9 Co3 110.1(3) . . . . ?
O16 S7 N9 C62 -49.3(4) . . . . ?
O16 S7 C55 C56 -12.3(4) . . . . ?
O16 S7 C55 C60 164.5(3) . . . . ?
O17 S8 N11 Co3 -127.9(3) . . . . ?
O17 S8 N11 C65 49.0(4) . . . . ?
O17 S8 C66 C67 137.6(3) . . . . ?
O17 S8 C66 C71 -47.4(4) . . . . ?
O18 S8 N11 Co3 1.7(3) . . . . ?
O18 S8 N11 C65 178.6(3) . . . . ?
O18 S8 C66 C67 12.0(4) . . . . ?
O18 S8 C66 C71 -173.1(3) . . . . ?
O19 S9 O20 Sr1 112.5(7) . . . . ?
O19 S9 N12 Co3 6.1(3) . . . . ?
O19 S9 N12 C74 -179.7(3) . . . . ?
O19 S9 C75 C76 -57.5(4) . . . . ?
O19 S9 C75 C80 122.9(4) . . . . ?
O20 S9 N12 Co3 135.9(2) . . . . ?
O20 S9 N12 C74 -50.0(4) . . . . ?
O20 S9 C75 C76 179.6(4) . . . . ?
O20 S9 C75 C80 0.0(4) . . . . ?
N9 S7 O15 Sr2 78.3(4) . . . 1_545 ?
N9 S7 C55 C56 -133.0(4) . . . . ?
N9 S7 C55 C60 43.8(4) . . . . ?
N9 C62 C63 N10 -42.7(5) . . . . ?
N11 S8 C66 C67 -101.2(3) . . . . ?
N11 S8 C66 C71 73.8(3) . . . . ?
N12 S9 O20 Sr1 -12.9(8) . . . . ?
N12 S9 C75 C76 57.6(4) . . . . ?
N12 S9 C75 C80 -122.0(4) . . . . ?
N12 C74 C73 N10 -47.0(5) . . . . ?
N10 C64 C65 N11 -43.2(5) . . . . ?
C78 C77 C76 C75 0.3(7) . . . . ?
C77 C78 C79 C80 -0.1(7) . . . . ?
C77 C76 C75 S9 179.0(4) . . . . ?
C77 C76 C75 C80 -1.4(7) . . . . ?
C76 C75 C80 C79 1.7(6) . . . . ?
C63 N10 C64 C65 149.9(4) . . . . ?
C63 N10 C73 C74 -78.8(5) . . . . ?
C64 N10 C63 C62 -75.8(5) . . . . ?
C64 N10 C73 C74 153.0(4) . . . . ?
C73 N10 C63 C62 155.0(4) . . . . ?
C73 N10 C64 C65 -80.3(5) . . . . ?
C55 S7 O15 Sr2 -168.6(3) . . . 1_545 ?
C55 S7 N9 Co3 -134.4(2) . . . . ?
C55 S7 N9 C62 66.2(3) . . . . ?
C55 C56 C57 C58 -0.1(7) . . . . ?
C56 C55 C60 C59 -2.7(6) . . . . ?
C56 C57 C58 C59 0.0(7) . . . . ?
C56 C57 C58 C61 -179.9(4) . . . . ?
C57 C58 C59 C60 -1.3(7) . . . . ?
C58 C59 C60 C55 2.7(7) . . . . ?
C60 C55 C56 C57 1.4(7) . . . . ?
C61 C58 C59 C60 178.6(4) . . . . ?
C75 S9 O20 Sr1 -131.4(7) . . . . ?
C75 S9 N12 Co3 -107.9(3) . . . . ?
C75 S9 N12 C74 66.2(3) . . . . ?
C75 C80 C79 C78 -1.0(7) . . . . ?
C79 C78 C77 C76 0.4(7) . . . . ?
C81 C78 C77 C76 179.8(5) . . . . ?
C81 C78 C79 C80 -179.5(4) . . . . ?
C66 S8 N11 Co3 115.1(3) . . . . ?
C66 S8 N11 C65 -68.0(4) . . . . ?
C66 C67 C68 C69 -2.0(7) . . . . ?
C67 C66 C71 C70 0.2(6) . . . . ?
C67 C68 C69 C70 2.2(7) . . . . ?
C67 C68 C69 C72 -177.8(4) . . . . ?
C68 C69 C70 C71 -1.2(7) . . . . ?
C69 C70 C71 C66 0.0(6) . . . . ?
C71 C66 C67 C68 0.8(6) . . . . ?
C72 C69 C70 C71 178.8(4) . . . . ?
Co4 N13 C89 C90 -26.5(4) . . . . ?
Co4 N15 C92 C91 -30.9(4) . . . . ?
Co4 N16 C101 C100 -27.4(4) . . . . ?
Co4 N14 C90 C89 -38.2(4) . . . . ?
Co4 N14 C91 C92 -35.9(5) . . . . ?
Co4 N14 C100 C101 -34.7(5) . . . . ?
S10 N13 C89 C90 170.4(3) . . . . ?
S10 C82 C83 C84 179.6(3) . . . . ?
S10 C82 C87 C86 -179.7(3) . . . . ?
S11 N15 C92 C91 131.8(4) . . . . ?
S11 C93 C94 C95 -174.2(3) . . . . ?
S11 C93 C98 C97 173.7(3) . . . . ?
S12 N16 C101 C100 144.5(3) . . . . ?
S12 C102 C103 C104 178.9(3) . . . . ?
S12 C102 C107 C106 -178.8(3) . . . . ?
O21 S10 N13 Co4 18.9(3) . . . . ?
O21 S10 N13 C89 -179.6(3) . . . . ?
O21 S10 C82 C83 64.4(4) . . . . ?
O21 S10 C82 C87 -118.0(3) . . . . ?
O22 S10 O21 Sr1 41.0(4) . . . . ?
O22 S10 N13 Co4 -110.0(2) . . . . ?
O22 S10 N13 C89 51.4(3) . . . . ?
O22 S10 C82 C83 -170.1(3) . . . . ?
O22 S10 C82 C87 7.5(4) . . . . ?
O23 S11 N15 Co4 -142.4(2) . . . . ?
O23 S11 N15 C92 57.0(4) . . . . ?
O23 S11 C93 C94 -174.0(3) . . . . ?
O23 S11 C93 C98 9.0(4) . . . . ?
O24 S11 O23 Sr2 -110.1(4) . . . . ?
O24 S11 N15 Co4 -14.6(3) . . . . ?
O24 S11 N15 C92 -175.2(3) . . . . ?
O24 S11 C93 C94 63.5(4) . . . . ?
O24 S11 C93 C98 -113.6(3) . . . . ?
O25 S12 N16 Co4 1.6(3) . . . . ?
O25 S12 N16 C101 -169.6(3) . . . . ?
O25 S12 C102 C103 152.2(3) . . . . ?
O25 S12 C102 C107 -29.7(4) . . . . ?
O26 S12 N16 Co4 131.3(2) . . . . ?
O26 S12 N16 C101 -39.8(4) . . . . ?
O26 S12 C102 C103 26.8(4) . . . . ?
O26 S12 C102 C107 -155.1(3) . . . . ?
N13 S10 O21 Sr1 -86.7(3) . . . . ?
N13 S10 C82 C83 -48.6(4) . . . . ?
N13 S10 C82 C87 129.0(3) . . . . ?
N13 C89 C90 N14 43.3(5) . . . . ?
N15 S11 O23 Sr2 13.7(5) . . . . ?
N15 S11 C93 C94 -51.4(4) . . . . ?
N15 S11 C93 C98 131.5(3) . . . . ?
N16 S12 C102 C103 -94.8(4) . . . . ?
N16 S12 C102 C107 83.3(4) . . . . ?
N16 C101 C100 N14 41.6(5) . . . . ?
N14 C91 C92 N15 44.5(5) . . . . ?
C90 N14 C91 C92 78.7(5) . . . . ?
C90 N14 C100 C101 -149.5(4) . . . . ?
C91 N14 C90 C89 -153.3(4) . . . . ?
C91 N14 C100 C101 80.5(5) . . . . ?
C100 N14 C90 C89 77.0(5) . . . . ?
C100 N14 C91 C92 -151.0(4) . . . . ?
C82 S10 O21 Sr1 160.5(3) . . . . ?
C82 S10 N13 Co4 133.8(2) . . . . ?
C82 S10 N13 C89 -64.8(3) . . . . ?
C82 C83 C84 C85 0.0(7) . . . . ?
C83 C82 C87 C86 -2.2(6) . . . . ?
C83 C84 C85 C86 -1.7(7) . . . . ?
C83 C84 C85 C88 178.1(4) . . . . ?
C84 C85 C86 C87 1.5(7) . . . . ?
C85 C86 C87 C82 0.4(7) . . . . ?
C87 C82 C83 C84 2.0(6) . . . . ?
C88 C85 C86 C87 -178.3(4) . . . . ?
C102 S12 N16 Co4 -111.0(3) . . . . ?
C102 S12 N16 C101 77.8(4) . . . . ?
C102 C103 C104 C105 -0.3(7) . . . . ?
C103 C102 C107 C106 -0.6(6) . . . . ?
C103 C104 C105 C106 -0.4(7) . . . . ?
C103 C104 C105 C108 179.3(5) . . . . ?
C104 C105 C106 C107 0.6(7) . . . . ?
C105 C106 C107 C102 -0.1(7) . . . . ?
C107 C102 C103 C104 0.8(6) . . . . ?
C108 C105 C106 C107 -179.1(4) . . . . ?
C93 S11 O23 Sr2 133.1(4) . . . . ?
C93 S11 N15 Co4 99.6(3) . . . . ?
C93 S11 N15 C92 -61.0(4) . . . . ?
C93 C94 C95 C96 0.0(7) . . . . ?
C94 C93 C98 C97 -3.4(6) . . . . ?
C94 C95 C96 C97 -2.5(6) . . . . ?
C94 C95 C96 C99 175.9(4) . . . . ?
C95 C96 C97 C98 2.0(6) . . . . ?
C96 C97 C98 C93 0.9(6) . . . . ?
C98 C93 C94 C95 3.0(6) . . . . ?
C99 C96 C97 C98 -176.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW-030086SRTS
_olex2_submission_special_instructions 'No special instructions were received'
