# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_eric542a
_database_code_depnum_ccdc_archive 'CCDC 2191126'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C248 H228 Co16 O92 S16, 40[C3H7NO]'
_chemical_formula_sum            'C368 H508 Co16 N40 O132 S16'
_chemical_formula_weight         9059.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.642(2)
_cell_length_b                   20.651(3)
_cell_length_c                   28.167(4)
_cell_angle_alpha                92.828(6)
_cell_angle_beta                 96.711(6)
_cell_angle_gamma                111.522(5)
_cell_volume                     11038(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      48.00
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1514 before and 0.1042 after correction.
The Ratio of minimum to maximum transmission is 0.6547.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 1.00 0.0050
0.00 -1.00 1.00 0.0570
0.00 -1.00 -2.00 0.0330
0.00 0.00 1.00 0.0140
0.00 0.00 -1.00 0.0550
1.00 -3.00 0.00 0.0620
-1.00 0.00 0.00 0.0060
-3.00 3.00 -1.00 0.0440
1.00 0.00 0.00 0.0040

_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103251
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        48.126
_diffrn_reflns_theta_max         48.126
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14607
_reflns_number_total             20055
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.746
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         20055
_refine_ls_number_restraints     3300
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1579
_refine_ls_restrained_S_all      1.720
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4143
_refine_ls_wR_factor_ref         0.4364
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-H2
 0.82 with sigma of 0.02
 C7_12-C8_12 = C7_12-C9_12 = C7_12-C10_12
 1.534 with sigma of 0.011
 C5_8-O5_8
 1.37 with sigma of 0.011
 O1-H1
 0.82 with sigma of 0.02
 C11_2-C12
 -2 with sigma of 0.02
 O5_1-C10_1 \\sim O5_2-C10_2 \\sim O5_7-C10_7 \\sim O5_8-C10_8
 with sigma of 0.02
 C8_12-C9_12 \\sim C9_12-C10_12 \\sim C10_12-C8_12
 with sigma of 0.02
 C5_1-C9_1 \\sim C5_2-C9_2 \\sim C5_7-C9_7 \\sim C5_8-C9_8
 with sigma of 0.02
 H2-Co5 \\sim H2-Co8 \\sim H2-Co7 \\sim H2-Co6
 with sigma of 0.02
 C1_7-C3_7 \\sim C8_7-C7_7
 with sigma of 0.02
 C1_8-C3_8 \\sim C8_8-C7_8
 with sigma of 0.02
 C7_3-C12_3 \\sim C7_3-C9_3 \\sim C7_3-C10_3 \\sim C7_4-C12_4 \\sim C7_4-C9_4
\\sim C7_4-C10_4 ~
 C7_5-C12_5 \\sim C7_5-C9_5 \\sim C7_5-C10_5 \\sim C7_6-C9_6 \\sim C7_6-C10_6
\\sim C7_6-C12_6
 with sigma of 0.002
 C12_3-C9_3 \\sim C9_3-C10_3 \\sim C10_3-C12_3 \\sim C12_4-C9_4 \\sim
C9_4-C10_4 \\sim C10_4-C12_4
 \\sim C12_5-C9_5 \\sim C9_5-C10_5 \\sim C10_5-C12_5 \\sim C9_6-C10_6 \\sim
C10_6-C12_6 \\sim C12_6-C9_6
 with sigma of 0.002
 H1-Co1 \\sim H1-Co4 \\sim H1-Co3 \\sim H1-Co2
 with sigma of 0.02
 C7_9-C12 \\sim C7_9-C9_9 \\sim C7_9-C10_9
 with sigma of 0.02
 C12-C9_9 \\sim C9_9-C10_9 \\sim C10_9-C12
 with sigma of 0.02
3. Restrained planarity
 O5_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 2A
Uanis(O2) \\sim Ueq, Uanis(O1_9) \\sim Ueq, Uanis(O1_3) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Free rotating group:
 O5(C9,C10,C11), O5(C9,C10,C11), O5(C9,C10,C11), C9(C10,C11)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C9(H9A,H9B), C9(H9A,H9B), C9(H9A,H9B)
6.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,
 H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,
 H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C2(H2), C4(H4), C6(H6), C3(H3), C5(H5), C3(H3),
 C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C2(H2), C4(H4), C6(H6), C2(H2), C4(H4),
  C6(H6), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5)
6.e Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2(C3,C4,C5,C6,C7), C2(C3,C4,C5,C6,C7), C2(C3,C4,C5,C6,C7)
6.f :
 C11(H11), C11(H11), C11(H11), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.46302(13) 0.62966(12) 0.76219(9) 0.0266(7) Uani 1 1 d D . . . .
Co2 Co 0.50041(13) 0.76864(12) 0.71845(9) 0.0272(7) Uani 1 1 d D . . . .
Co3 Co 0.34638(13) 0.71407(12) 0.67190(9) 0.0316(8) Uani 1 1 d D . . . .
O1 O 0.4146(5) 0.6544(4) 0.6953(3) 0.018(2) Uani 1 1 d D . . . .
H1 H 0.4230(7) 0.6371(8) 0.6715(7) 0.021 Uiso 1 1 d D U . . .
Co4 Co 0.30883(13) 0.57687(12) 0.71887(9) 0.0290(7) Uani 1 1 d D U . . .
Co5 Co 0.26508(12) 0.69593(12) 0.39141(8) 0.0243(7) Uani 1 1 d D . . . .
Co8 Co 0.19785(12) 0.55389(12) 0.33268(8) 0.0239(7) Uani 1 1 d D . . . .
O2 O 0.3152(5) 0.6314(4) 0.3511(3) 0.017(2) Uani 1 1 d D U . . .
H2 H 0.3375(9) 0.6159(8) 0.3695(6) 0.020 Uiso 1 1 d D U . . .
Co6 Co 0.38640(13) 0.74219(12) 0.33257(8) 0.0244(7) Uani 1 1 d D U . . .
Co7 Co 0.31854(13) 0.60097(12) 0.27272(9) 0.0277(7) Uani 1 1 d D U . . .
C12 C -0.1395(9) 0.6542(9) 0.3036(7) 0.079(4) Uani 1 1 d D U . . .
H12A H -0.177230 0.667864 0.288610 0.118 Uiso 1 1 calc R U . . .
H12B H -0.151150 0.604328 0.294837 0.118 Uiso 1 1 calc R U . . .
H12C H -0.134467 0.663119 0.338641 0.118 Uiso 1 1 calc R U . . .
O1_1 O 0.3999(6) 0.7583(6) 0.6174(4) 0.047(2) Uani 1 1 d . U . . .
O2_1 O 0.5108(6) 0.7998(5) 0.6521(4) 0.045(2) Uani 1 1 d . U . . .
O3_1 O 0.3488(6) 0.7454(5) 0.4424(3) 0.037(2) Uani 1 1 d . U . . .
O4_1 O 0.4396(5) 0.7845(5) 0.3989(3) 0.036(2) Uani 1 1 d . U . . .
O5_1 O 0.6446(7) 0.9219(7) 0.5261(5) 0.089(3) Uani 1 1 d DG U . . .
C9_1 C 0.6567(8) 0.9601(8) 0.4943(5) 0.104(4) Uani 1 1 d DG U . . .
H9A_1 H 0.650363 0.928578 0.464998 0.125 Uiso 1 1 calc R U . . .
H9B_1 H 0.707767 0.988225 0.501392 0.125 Uiso 1 1 calc R U . . .
C10_1 C 0.6246(7) 1.0100(6) 0.4787(4) 0.114(4) Uani 1 1 d DG U . . .
C11_1 C 0.5985(11) 1.0507(9) 0.4669(7) 0.130(5) Uani 1 1 d G U . . .
H11_1 H 0.577717 1.083130 0.457491 0.156 Uiso 1 1 calc R U . . .
C1_1 C 0.4633(11) 0.7886(9) 0.6178(6) 0.048(2) Uani 1 1 d . U . . .
C2_1 C 0.4408(5) 0.7835(6) 0.5277(4) 0.050(2) Uani 1 1 d G U . . .
H2_1 H 0.394599 0.750666 0.528454 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.4626(6) 0.8036(6) 0.4840(3) 0.048(2) Uani 1 1 d G U . . .
C4_1 C 0.5302(6) 0.8516(6) 0.4828(3) 0.057(3) Uani 1 1 d G U . . .
H4_1 H 0.545112 0.865401 0.452974 0.069 Uiso 1 1 calc R U . . .
C5_1 C 0.5761(5) 0.8795(6) 0.5254(4) 0.070(2) Uani 1 1 d DG U . . .
C6_1 C 0.5544(6) 0.8594(6) 0.5691(3) 0.062(3) Uani 1 1 d G U . . .
H6_1 H 0.585737 0.878477 0.598175 0.075 Uiso 1 1 calc R U . . .
C7_1 C 0.4867(6) 0.8114(6) 0.5702(3) 0.053(2) Uani 1 1 d G U . . .
C8_1 C 0.4145(9) 0.7753(8) 0.4392(6) 0.039(2) Uani 1 1 d . U . . .
O1_2 O 0.2850(6) 0.6440(5) 0.6178(4) 0.042(2) Uani 1 1 d . U . . .
O2_2 O 0.2504(5) 0.5440(5) 0.6542(4) 0.0398(18) Uani 1 1 d . U . . .
O3_2 O 0.2346(5) 0.6305(5) 0.4434(3) 0.034(2) Uani 1 1 d . U . . .
O4_2 O 0.1817(5) 0.5247(5) 0.3991(3) 0.031(2) Uani 1 1 d . U . . .
O5_2 O 0.0866(7) 0.3641(7) 0.5254(4) 0.093(3) Uani 1 1 d DG U . . .
C9_2 C 0.0228(6) 0.3552(10) 0.5032(5) 0.111(4) Uani 1 1 d DG U . . .
H9A_2 H 0.004080 0.383850 0.522550 0.133 Uiso 1 1 calc R U . . .
H9B_2 H -0.007944 0.305659 0.504071 0.133 Uiso 1 1 calc R U . . .
C10_2 C 0.0147(7) 0.3718(7) 0.4531(5) 0.123(4) Uani 1 1 d DG U . . .
C11_2 C 0.0070(10) 0.3855(12) 0.4126(5) 0.142(6) Uani 1 1 d DG U . . .
H11_2 H 0.000922 0.396426 0.380364 0.171 Uiso 1 1 calc R U . . .
C1_2 C 0.2531(9) 0.5777(9) 0.6168(6) 0.043(2) Uani 1 1 d . U . . .
C2_2 C 0.2240(6) 0.5696(4) 0.5286(4) 0.046(2) Uani 1 1 d G U . . .
H2_2 H 0.256555 0.616391 0.529501 0.056 Uiso 1 1 calc R U . . .
C3_2 C 0.2110(6) 0.5390(5) 0.5712(3) 0.049(2) Uani 1 1 d G U . . .
C4_2 C 0.1634(6) 0.4706(6) 0.5699(3) 0.061(3) Uani 1 1 d G U . . .
H4_2 H 0.154480 0.449654 0.598948 0.073 Uiso 1 1 calc R U . . .
C5_2 C 0.1288(6) 0.4327(5) 0.5261(4) 0.071(3) Uani 1 1 d DG U . . .
C6_2 C 0.1418(6) 0.4633(6) 0.4835(3) 0.058(3) Uani 1 1 d G U . . .
H6_2 H 0.118201 0.437492 0.453610 0.070 Uiso 1 1 calc R U . . .
C7_2 C 0.1894(6) 0.5318(6) 0.4848(3) 0.046(2) Uani 1 1 d G U . . .
C8_2 C 0.2017(9) 0.5618(9) 0.4396(6) 0.035(2) Uani 1 1 d . U . . .
S1_3 S 0.4875(2) 0.6449(2) 0.87375(14) 0.0306(10) Uani 1 1 d . U . . .
O1_3 O 0.3672(5) 0.6066(5) 0.7862(3) 0.0268(18) Uani 1 1 d . U . . .
O2_3 O 0.5186(5) 0.6310(5) 0.9178(3) 0.031(2) Uani 1 1 d . U . . .
O3_3 O 0.5044(5) 0.6140(5) 0.8299(3) 0.0285(18) Uani 1 1 d . U . . .
C1_3 C 0.3496(8) 0.6007(8) 0.8315(6) 0.0315(18) Uani 1 1 d . U . . .
C2_3 C 0.2757(8) 0.5804(8) 0.8381(6) 0.0340(18) Uani 1 1 d . U . . .
C3_3 C 0.2590(9) 0.5783(8) 0.8844(6) 0.041(2) Uani 1 1 d . U . . .
H3_3 H 0.210828 0.565412 0.887966 0.049 Uiso 1 1 calc R U . . .
C4_3 C 0.3071(10) 0.5934(9) 0.9259(6) 0.047(2) Uani 1 1 d . U . . .
C5_3 C 0.3739(9) 0.6119(8) 0.9183(6) 0.040(2) Uani 1 1 d . U . . .
H5_3 H 0.408989 0.623914 0.945704 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.3960(8) 0.6148(8) 0.8739(6) 0.0335(18) Uani 1 1 d . U . . .
C7_3 C 0.2847(6) 0.5962(6) 0.9762(4) 0.062(3) Uani 1 1 d D U . . .
C12_3 C 0.2603(8) 0.5245(6) 0.9870(6) 0.080(4) Uani 1 1 d D U . . .
H12A_3 H 0.220002 0.496110 0.963140 0.121 Uiso 1 1 calc R U . . .
H12B_3 H 0.298275 0.506846 0.986269 0.121 Uiso 1 1 calc R U . . .
H12C_3 H 0.245967 0.521664 1.019074 0.121 Uiso 1 1 calc R U . . .
C9_3 C 0.2289(7) 0.6221(8) 0.9774(6) 0.079(4) Uani 1 1 d D U . . .
H9A_3 H 0.245448 0.670883 0.970050 0.118 Uiso 1 1 calc R U . . .
H9B_3 H 0.188518 0.593712 0.953606 0.118 Uiso 1 1 calc R U . . .
H9C_3 H 0.214704 0.619259 1.009524 0.118 Uiso 1 1 calc R U . . .
C10_3 C 0.3439(6) 0.6378(8) 1.0113(6) 0.081(5) Uani 1 1 d D U . . .
H10A_3 H 0.360576 0.686653 1.003917 0.121 Uiso 1 1 calc R U . . .
H10B_3 H 0.329598 0.635020 1.043335 0.121 Uiso 1 1 calc R U . . .
H10C_3 H 0.381906 0.620202 1.010530 0.121 Uiso 1 1 calc R U . . .
S1_4 S 0.2046(2) 0.5574(2) 0.79193(14) 0.0297(9) Uani 1 1 d . U . . .
O1_4 O 0.2853(5) 0.6672(5) 0.7243(4) 0.0345(19) Uani 1 1 d . U . . .
O2_4 O 0.1423(5) 0.5150(5) 0.8118(4) 0.035(2) Uani 1 1 d . U . . .
O3_4 O 0.2176(5) 0.5215(5) 0.7495(3) 0.0247(18) Uani 1 1 d . U . . .
C1_4 C 0.2354(9) 0.6813(9) 0.7447(6) 0.0388(18) Uani 1 1 d . U . . .
C2_4 C 0.2208(9) 0.7411(9) 0.7387(6) 0.0449(18) Uani 1 1 d . U . . .
C3_4 C 0.1687(9) 0.7514(10) 0.7576(7) 0.051(2) Uani 1 1 d . U . . .
H3_4 H 0.159144 0.791668 0.750028 0.061 Uiso 1 1 calc R U . . .
C4_4 C 0.1275(10) 0.7080(10) 0.7874(7) 0.055(2) Uani 1 1 d . U . . .
C5_4 C 0.1422(9) 0.6498(9) 0.7953(6) 0.047(2) Uani 1 1 d . U . . .
H5_4 H 0.115198 0.617167 0.814898 0.057 Uiso 1 1 calc R U . . .
C6_4 C 0.1964(9) 0.6364(9) 0.7751(6) 0.0389(17) Uani 1 1 d . U . . .
C7_4 C 0.0663(6) 0.7242(6) 0.8050(4) 0.067(3) Uani 1 1 d D U . . .
C12_4 C 0.0101(9) 0.7106(8) 0.7658(5) 0.080(4) Uani 1 1 d D U . . .
H12A_4 H -0.004745 0.662215 0.751534 0.119 Uiso 1 1 calc R U . . .
H12B_4 H -0.029737 0.717633 0.777777 0.119 Uiso 1 1 calc R U . . .
H12C_4 H 0.026681 0.742665 0.741426 0.119 Uiso 1 1 calc R U . . .
C9_4 C 0.0882(9) 0.7953(6) 0.8259(6) 0.079(4) Uani 1 1 d D U . . .
H9A_4 H 0.104787 0.827393 0.801573 0.118 Uiso 1 1 calc R U . . .
H9B_4 H 0.048237 0.802388 0.837837 0.118 Uiso 1 1 calc R U . . .
H9C_4 H 0.126329 0.804637 0.852677 0.118 Uiso 1 1 calc R U . . .
C10_4 C 0.0419(10) 0.6772(7) 0.8409(5) 0.084(4) Uani 1 1 d D U . . .
H10A_4 H 0.027069 0.628759 0.826629 0.126 Uiso 1 1 calc R U . . .
H10B_4 H 0.080094 0.686467 0.867582 0.126 Uiso 1 1 calc R U . . .
H10C_4 H 0.002002 0.684218 0.852742 0.126 Uiso 1 1 calc R U . . .
S1_5 S 0.2652(2) 0.8050(2) 0.70113(17) 0.0472(11) Uani 1 1 d . U . . .
O1_5 O 0.4133(6) 0.7948(5) 0.7247(4) 0.0368(19) Uani 1 1 d . U . . .
O2_5 O 0.2218(6) 0.8440(6) 0.6892(4) 0.055(3) Uani 1 1 d . U . . .
O3_5 O 0.2840(6) 0.7735(6) 0.6627(4) 0.0475(19) Uani 1 1 d . U . . .
C1_5 C 0.4069(9) 0.8513(8) 0.7449(6) 0.0401(18) Uani 1 1 d . U . . .
C2_5 C 0.4652(9) 0.9012(8) 0.7749(6) 0.0403(17) Uani 1 1 d . U . . .
C3_5 C 0.4530(10) 0.9593(9) 0.7962(6) 0.048(2) Uani 1 1 d . U . . .
H3_5 H 0.489991 0.990634 0.819276 0.058 Uiso 1 1 calc R U . . .
C4_5 C 0.3952(10) 0.9744(9) 0.7871(7) 0.056(2) Uani 1 1 d . U . . .
C5_5 C 0.3313(10) 0.9228(9) 0.7561(6) 0.050(2) Uani 1 1 d . U . . .
H5_5 H 0.287923 0.929279 0.750843 0.060 Uiso 1 1 calc R U . . .
C6_5 C 0.3406(9) 0.8640(9) 0.7355(6) 0.0458(18) Uani 1 1 d . U . . .
C7_5 C 0.3846(6) 1.0435(6) 0.8101(4) 0.069(3) Uani 1 1 d D U . . .
C12_5 C 0.3895(9) 1.0868(9) 0.7711(5) 0.078(4) Uani 1 1 d D U . . .
H12A_5 H 0.351874 1.061824 0.744541 0.118 Uiso 1 1 calc R U . . .
H12B_5 H 0.384561 1.130303 0.782126 0.118 Uiso 1 1 calc R U . . .
H12C_5 H 0.435284 1.097743 0.760084 0.118 Uiso 1 1 calc R U . . .
C9_5 C 0.4399(7) 1.0803(9) 0.8491(5) 0.090(5) Uani 1 1 d D U . . .
H9A_5 H 0.485680 1.091111 0.838088 0.135 Uiso 1 1 calc R U . . .
H9B_5 H 0.435022 1.123822 0.860059 0.135 Uiso 1 1 calc R U . . .
H9C_5 H 0.436557 1.050888 0.875709 0.135 Uiso 1 1 calc R U . . .
C10_5 C 0.3173(7) 1.0276(9) 0.8263(6) 0.086(4) Uani 1 1 d D U . . .
H10A_5 H 0.279670 1.002519 0.799826 0.129 Uiso 1 1 calc R U . . .
H10B_5 H 0.314006 0.998186 0.852948 0.129 Uiso 1 1 calc R U . . .
H10C_5 H 0.312470 1.071120 0.837298 0.129 Uiso 1 1 calc R U . . .
S1_6 S 0.5438(2) 0.8989(2) 0.79138(15) 0.0347(10) Uani 1 1 d . U . . .
O1_6 O 0.4968(5) 0.7362(5) 0.7877(3) 0.031(2) Uani 1 1 d . U . . .
O2_6 O 0.5936(6) 0.9687(5) 0.8127(4) 0.038(2) Uani 1 1 d . U . . .
O3_6 O 0.5646(5) 0.8683(5) 0.7490(3) 0.0329(19) Uani 1 1 d . U . . .
C1_6 C 0.5147(9) 0.7695(8) 0.8299(6) 0.0335(19) Uani 1 1 d . U . . .
C2_6 C 0.5135(9) 0.7358(8) 0.8736(6) 0.0357(18) Uani 1 1 d . U . . .
C3_6 C 0.5309(9) 0.7729(9) 0.9175(6) 0.046(2) Uani 1 1 d . U . . .
H3_6 H 0.530556 0.748159 0.945051 0.055 Uiso 1 1 calc R U . . .
C4_6 C 0.5493(10) 0.8452(9) 0.9247(6) 0.054(2) Uani 1 1 d . U . . .
C5_6 C 0.5515(9) 0.8779(9) 0.8829(6) 0.045(2) Uani 1 1 d . U . . .
H5_6 H 0.564445 0.927184 0.885680 0.054 Uiso 1 1 calc R U . . .
C6_6 C 0.5363(9) 0.8437(8) 0.8378(6) 0.0360(18) Uani 1 1 d . U . . .
C7_6 C 0.5631(6) 0.8859(6) 0.9766(4) 0.070(3) Uani 1 1 d D U . . .
C12_6 C 0.6381(6) 0.9185(9) 0.9912(7) 0.100(5) Uani 1 1 d D U . . .
H12A_6 H 0.658792 0.882763 0.990990 0.150 Uiso 1 1 calc R U . . .
H12B_6 H 0.658753 0.952689 0.968917 0.150 Uiso 1 1 calc R U . . .
H12C_6 H 0.647624 0.942310 1.023722 0.150 Uiso 1 1 calc R U . . .
C9_6 C 0.5328(8) 0.8358(7) 1.0095(6) 0.083(4) Uani 1 1 d D U . . .
H9A_6 H 0.553435 0.800001 1.009246 0.125 Uiso 1 1 calc R U . . .
H9B_6 H 0.542460 0.859699 1.041945 0.125 Uiso 1 1 calc R U . . .
H9C_6 H 0.481788 0.813675 0.999583 0.125 Uiso 1 1 calc R U . . .
C10_6 C 0.5327(8) 0.9385(7) 0.9770(7) 0.089(4) Uani 1 1 d D U . . .
H10A_6 H 0.481767 0.916355 0.967003 0.134 Uiso 1 1 calc R U . . .
H10B_6 H 0.542330 0.962291 1.009454 0.134 Uiso 1 1 calc R U . . .
H10C_6 H 0.553459 0.972670 0.954650 0.134 Uiso 1 1 calc R U . . .
O1_7 O 0.3058(6) 0.4999(5) 0.2797(4) 0.043(2) Uani 1 1 d . U . . .
O2_7 O 0.2145(6) 0.4645(5) 0.3232(4) 0.043(2) Uani 1 1 d . U . . .
O3_7 O 0.4441(6) 0.3551(5) 0.2586(4) 0.044(2) Uani 1 1 d . U . . .
O4_7 O 0.4104(6) 0.2512(5) 0.2865(4) 0.048(2) Uani 1 1 d . U . . .
O5_7 O 0.1644(8) 0.2043(7) 0.3188(5) 0.101(3) Uani 1 1 d DG U . . .
C9_7 C 0.1815(10) 0.2013(6) 0.3672(5) 0.116(4) Uani 1 1 d DG U . . .
H9A_7 H 0.166008 0.234354 0.384902 0.139 Uiso 1 1 calc R U . . .
H9B_7 H 0.233492 0.218995 0.374593 0.139 Uiso 1 1 calc R U . . .
C10_7 C 0.1534(8) 0.1334(7) 0.3871(5) 0.126(4) Uani 1 1 d DG U . . .
C11_7 C 0.1317(12) 0.0788(9) 0.4038(7) 0.144(6) Uani 1 1 d G U . . .
H11_7 H 0.114409 0.035343 0.417177 0.172 Uiso 1 1 calc R U . . .
C1_7 C 0.2602(10) 0.4545(8) 0.3019(7) 0.047(2) Uani 1 1 d D U . . .
C2_7 C 0.3294(5) 0.3779(5) 0.2899(5) 0.054(2) Uani 1 1 d G U . . .
H2_7 H 0.367479 0.417544 0.283086 0.065 Uiso 1 1 calc R U . . .
C3_7 C 0.2671(6) 0.3845(5) 0.2987(5) 0.054(2) Uani 1 1 d DG U . . .
C4_7 C 0.2114(5) 0.3265(6) 0.3087(5) 0.067(2) Uani 1 1 d G U . . .
H4_7 H 0.168855 0.330997 0.314645 0.080 Uiso 1 1 calc R U . . .
C5_7 C 0.2181(6) 0.2620(5) 0.3099(5) 0.077(2) Uani 1 1 d DG U . . .
C6_7 C 0.2804(7) 0.2555(5) 0.3011(5) 0.068(3) Uani 1 1 d G U . . .
H6_7 H 0.284932 0.211372 0.301987 0.082 Uiso 1 1 calc R U . . .
C7_7 C 0.3361(5) 0.3134(6) 0.2912(5) 0.056(2) Uani 1 1 d DG U . . .
C8_7 C 0.4033(9) 0.3070(9) 0.2768(7) 0.049(2) Uani 1 1 d D U . . .
O1_8 O 0.4206(5) 0.6180(5) 0.2793(4) 0.0344(17) Uani 1 1 d . U . . .
O2_8 O 0.4701(5) 0.7201(5) 0.3225(4) 0.0310(16) Uani 1 1 d . U . . .
O3_8 O 0.5584(5) 0.4726(5) 0.2590(4) 0.043(2) Uani 1 1 d . U . . .
O4_8 O 0.6718(6) 0.5129(5) 0.2875(4) 0.046(2) Uani 1 1 d . U . . .
O5_8 O 0.7321(6) 0.7692(6) 0.3278(5) 0.095(3) Uani 1 1 d D U . . .
C1_8 C 0.4747(8) 0.6677(8) 0.3020(6) 0.0359(18) Uani 1 1 d D U . . .
C2_8 C 0.5473(4) 0.5962(4) 0.2886(4) 0.047(2) Uani 1 1 d G U . . .
H2_8 H 0.505222 0.556247 0.279559 0.056 Uiso 1 1 calc R U . . .
C3_8 C 0.5439(4) 0.6611(5) 0.2998(4) 0.047(2) Uani 1 1 d DG U . . .
C4_8 C 0.6055(6) 0.7196(4) 0.3130(4) 0.061(2) Uani 1 1 d G U . . .
H4_8 H 0.603209 0.763954 0.320661 0.073 Uiso 1 1 calc R U . . .
C5_8 C 0.6705(5) 0.7132(4) 0.3150(4) 0.072(2) Uani 1 1 d DG U . . .
C6_8 C 0.6739(4) 0.6483(6) 0.3038(4) 0.062(2) Uani 1 1 d G U . . .
H6_8 H 0.718274 0.643971 0.305111 0.075 Uiso 1 1 calc R U . . .
C7_8 C 0.6123(5) 0.5898(4) 0.2906(5) 0.050(2) Uani 1 1 d DG U . . .
C8_8 C 0.6128(10) 0.5188(8) 0.2787(7) 0.046(2) Uani 1 1 d D U . . .
C9_8 C 0.7388(11) 0.8249(7) 0.3251(9) 0.109(4) Uani 1 1 d DG U . . .
H9A_8 H 0.722805 0.834519 0.355558 0.131 Uiso 1 1 calc R U . . .
H9B_8 H 0.698344 0.818366 0.300213 0.131 Uiso 1 1 calc R U . . .
C10_8 C 0.7850(8) 0.8965(7) 0.3181(6) 0.123(4) Uani 1 1 d DG U . . .
C11_8 C 0.8212(12) 0.9549(8) 0.3121(9) 0.150(6) Uani 1 1 d G U . . .
H11_8 H 0.850064 1.001261 0.307423 0.180 Uiso 1 1 calc R U . . .
S1_9 S 0.1746(2) 0.7862(2) 0.38654(15) 0.0313(10) Uani 1 1 d . U . . .
O1_9 O 0.1741(5) 0.6410(5) 0.3430(3) 0.0261(18) Uani 1 1 d . U . . .
O2_9 O 0.1407(5) 0.8261(5) 0.4076(4) 0.033(2) Uani 1 1 d . U . . .
O3_9 O 0.2145(5) 0.7584(5) 0.4191(4) 0.0325(18) Uani 1 1 d . U . . .
C1_9 C 0.1173(8) 0.6542(8) 0.3306(6) 0.0305(17) Uani 1 1 d . U . . .
C2_9 C 0.0531(8) 0.6065(8) 0.3050(6) 0.0327(17) Uani 1 1 d . U . . .
C3_9 C -0.0023(9) 0.6202(9) 0.2944(6) 0.041(2) Uani 1 1 d . U . . .
H3_9 H -0.042705 0.583095 0.278003 0.049 Uiso 1 1 calc R U . . .
C4_9 C -0.0098(9) 0.6839(9) 0.3045(7) 0.049(2) Uani 1 1 d . U . . .
C5_9 C 0.0484(8) 0.7286(9) 0.3302(6) 0.042(2) Uani 1 1 d . U . . .
H5_9 H 0.049072 0.774123 0.338043 0.051 Uiso 1 1 calc R U . . .
C6_9 C 0.1070(8) 0.7175(8) 0.3466(6) 0.0337(17) Uani 1 1 d . U . . .
C7_9 C -0.0705(9) 0.6969(8) 0.2863(6) 0.062(3) Uani 1 1 d D U . . .
C9_9 C -0.0886(10) 0.6801(10) 0.2310(6) 0.081(4) Uani 1 1 d D U . . .
H9A_9 H -0.130592 0.689699 0.219724 0.122 Uiso 1 1 calc R U . . .
H9B_9 H -0.048962 0.709395 0.215856 0.122 Uiso 1 1 calc R U . . .
H9C_9 H -0.097590 0.630692 0.222499 0.122 Uiso 1 1 calc R U . . .
C10_9 C -0.0635(10) 0.7730(8) 0.2936(7) 0.075(4) Uani 1 1 d D U . . .
H10A_9 H -0.107651 0.776998 0.280008 0.112 Uiso 1 1 calc R U . . .
H10B_9 H -0.053472 0.788486 0.328093 0.112 Uiso 1 1 calc R U . . .
H10C_9 H -0.025062 0.802302 0.277591 0.112 Uiso 1 1 calc R U . . .
S1_10 S 0.0513(2) 0.5248(2) 0.27633(14) 0.0310(10) Uani 1 1 d . U . . .
O1_10 O 0.2081(5) 0.5771(5) 0.2604(3) 0.0306(19) Uani 1 1 d . U . . .
O2_10 O -0.0204(5) 0.4820(5) 0.2618(3) 0.035(2) Uani 1 1 d . U . . .
O3_10 O 0.0930(5) 0.4970(5) 0.3090(3) 0.0296(18) Uani 1 1 d . U . . .
C1_10 C 0.1631(8) 0.5693(8) 0.2230(6) 0.0318(18) Uani 1 1 d . U . . .
C2_10 C 0.1834(8) 0.5805(8) 0.1783(6) 0.0348(18) Uani 1 1 d . U . . .
C3_10 C 0.1301(9) 0.5751(8) 0.1354(6) 0.042(2) Uani 1 1 d . U . . .
H3_10 H 0.145397 0.586768 0.105295 0.050 Uiso 1 1 calc R U . . .
C4_10 C 0.0645(9) 0.5550(9) 0.1389(6) 0.046(2) Uani 1 1 d . U . . .
C5_10 C 0.0429(9) 0.5393(8) 0.1821(6) 0.040(2) Uani 1 1 d . U . . .
H5_10 H -0.005477 0.525064 0.185419 0.048 Uiso 1 1 calc R U . . .
C6_10 C 0.0943(8) 0.5447(8) 0.2230(6) 0.0341(18) Uani 1 1 d . U . . .
C7_10 C 0.0130(9) 0.5497(10) 0.0940(6) 0.054(3) Uani 1 1 d . U . . .
C12_10 C -0.0360(9) 0.4752(10) 0.0797(6) 0.064(4) Uani 1 1 d . U . . .
H12A_10 H -0.057496 0.455191 0.107535 0.096 Uiso 1 1 calc R U . . .
H12B_10 H -0.072933 0.473802 0.053961 0.096 Uiso 1 1 calc R U . . .
H12C_10 H -0.009593 0.448129 0.068367 0.096 Uiso 1 1 calc R U . . .
C9_10 C 0.0454(10) 0.5800(10) 0.0523(6) 0.066(4) Uani 1 1 d . U . . .
H9A_10 H 0.077326 0.628611 0.061762 0.098 Uiso 1 1 calc R U . . .
H9B_10 H 0.071836 0.552959 0.040962 0.098 Uiso 1 1 calc R U . . .
H9C_10 H 0.008496 0.578632 0.026555 0.098 Uiso 1 1 calc R U . . .
C10_10 C -0.0329(10) 0.5901(10) 0.1064(7) 0.064(4) Uani 1 1 d . U . . .
H10A_10 H -0.055891 0.571869 0.134066 0.095 Uiso 1 1 calc R U . . .
H10B_10 H -0.003441 0.639835 0.114161 0.095 Uiso 1 1 calc R U . . .
H10C_10 H -0.068823 0.584574 0.078763 0.095 Uiso 1 1 calc R U . . .
S1_11 S 0.2717(2) 0.6092(2) 0.16528(15) 0.0345(10) Uani 1 1 d . U . . .
O1_11 O 0.3393(5) 0.7055(5) 0.2611(3) 0.034(2) Uani 1 1 d . U . . .
O2_11 O 0.2701(5) 0.5920(5) 0.1147(4) 0.039(2) Uani 1 1 d . U . . .
O3_11 O 0.3117(5) 0.5809(5) 0.1979(4) 0.0352(19) Uani 1 1 d . U . . .
C1_11 C 0.3316(8) 0.7372(8) 0.2218(6) 0.0339(19) Uani 1 1 d . U . . .
C2_11 C 0.3565(8) 0.8113(8) 0.2231(5) 0.0338(18) Uani 1 1 d . U . . .
C3_11 C 0.3457(9) 0.8455(9) 0.1831(6) 0.041(2) Uani 1 1 d . U . . .
H3_11 H 0.361124 0.895047 0.186432 0.049 Uiso 1 1 calc R U . . .
C4_11 C 0.3113(9) 0.8070(9) 0.1361(6) 0.048(2) Uani 1 1 d . U . . .
C5_11 C 0.2963(9) 0.7365(9) 0.1344(6) 0.044(2) Uani 1 1 d . U . . .
H5_11 H 0.280425 0.709567 0.103986 0.052 Uiso 1 1 calc R U . . .
C6_11 C 0.3036(9) 0.7011(8) 0.1765(6) 0.0368(18) Uani 1 1 d . U . . .
C7_11 C 0.3064(11) 0.8434(10) 0.0947(7) 0.061(3) Uani 1 1 d . U . . .
C12_11 C 0.3861(11) 0.8886(10) 0.0826(7) 0.077(4) Uani 1 1 d . U . . .
H12A_11 H 0.382449 0.913458 0.054275 0.115 Uiso 1 1 calc R U . . .
H12B_11 H 0.412977 0.922568 0.110145 0.115 Uiso 1 1 calc R U . . .
H12C_11 H 0.410062 0.856720 0.076282 0.115 Uiso 1 1 calc R U . . .
C9_11 C 0.2790(11) 0.9018(10) 0.1090(7) 0.068(4) Uani 1 1 d . U . . .
H9A_11 H 0.275088 0.927700 0.081208 0.101 Uiso 1 1 calc R U . . .
H9B_11 H 0.232654 0.880450 0.119222 0.101 Uiso 1 1 calc R U . . .
H9C_11 H 0.312014 0.934032 0.135371 0.101 Uiso 1 1 calc R U . . .
C10_11 C 0.2524(11) 0.7944(10) 0.0571(7) 0.078(4) Uani 1 1 d . U . . .
H10A_11 H 0.248432 0.818604 0.028519 0.117 Uiso 1 1 calc R U . . .
H10B_11 H 0.265926 0.754922 0.048815 0.117 Uiso 1 1 calc R U . . .
H10C_11 H 0.206941 0.777034 0.069070 0.117 Uiso 1 1 calc R U . . .
S1_12 S 0.3956(2) 0.8693(2) 0.27542(14) 0.0283(9) Uani 1 1 d . U . . .
O1_12 O 0.3018(5) 0.7713(5) 0.3422(4) 0.0315(19) Uani 1 1 d . U . . .
O2_12 O 0.4330(5) 0.9350(5) 0.2606(3) 0.031(2) Uani 1 1 d . U . . .
O3_12 O 0.4343(5) 0.8397(5) 0.3068(3) 0.0251(18) Uani 1 1 d . U . . .
C1_12 C 0.2854(8) 0.8251(8) 0.3311(6) 0.0344(17) Uani 1 1 d . U . . .
C2_12 C 0.2310(9) 0.8388(8) 0.3474(6) 0.0374(17) Uani 1 1 d . U . . .
C3_12 C 0.2128(9) 0.8941(8) 0.3348(6) 0.044(2) Uani 1 1 d . U . . .
H3_12 H 0.175020 0.901067 0.347644 0.053 Uiso 1 1 calc R U . . .
C4_12 C 0.2495(9) 0.9412(9) 0.3027(7) 0.050(2) Uani 1 1 d . U . . .
C5_12 C 0.3029(9) 0.9283(8) 0.2884(6) 0.042(2) Uani 1 1 d . U . . .
H5_12 H 0.330265 0.959353 0.268134 0.051 Uiso 1 1 calc R U . . .
C6_12 C 0.3221(8) 0.8723(8) 0.3009(6) 0.0337(17) Uani 1 1 d . U . . .
C7_12 C 0.2268(7) 0.9976(8) 0.2848(6) 0.063(2) Uani 1 1 d D U . . .
C8_12 C 0.2862(8) 1.0668(8) 0.3006(7) 0.079(4) Uani 1 1 d D U . . .
H8A_12 H 0.272533 1.104734 0.289232 0.118 Uiso 1 1 calc R U . . .
H8B_12 H 0.296646 1.073078 0.335726 0.118 Uiso 1 1 calc R U . . .
H8C_12 H 0.328147 1.067731 0.287048 0.118 Uiso 1 1 calc R U . . .
C9_12 C 0.1582(8) 0.9982(10) 0.2998(7) 0.077(4) Uani 1 1 d D U . . .
H9A_12 H 0.147809 1.036762 0.286427 0.115 Uiso 1 1 calc R U . . .
H9B_12 H 0.119704 0.953709 0.287767 0.115 Uiso 1 1 calc R U . . .
H9C_12 H 0.163100 1.004361 0.334967 0.115 Uiso 1 1 calc R U . . .
C10_12 C 0.2177(10) 0.9875(11) 0.2290(6) 0.086(4) Uani 1 1 d D U . . .
H10A_12 H 0.202736 1.023593 0.215666 0.129 Uiso 1 1 calc R U . . .
H10B_12 H 0.262608 0.991389 0.218671 0.129 Uiso 1 1 calc R U . . .
H10C_12 H 0.182008 0.941172 0.217382 0.129 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.201(9) . ?
Co1 O1_3 2.063(10) . ?
Co1 O3_3 2.086(9) . ?
Co1 O1_6 2.108(10) . ?
Co1 O3_7 1.989(10) 2_666 ?
Co1 O3_8 2.034(10) 2_666 ?
Co2 O1 2.375(9) . ?
Co2 O2_1 2.015(10) . ?
Co2 O1_5 2.081(11) . ?
Co2 O1_6 2.094(10) . ?
Co2 O3_6 2.072(10) . ?
Co2 O4_7 2.047(11) 2_666 ?
Co3 O1 2.251(9) . ?
Co3 O1_1 2.051(10) . ?
Co3 O1_2 2.002(11) . ?
Co3 O1_4 2.094(10) . ?
Co3 O1_5 2.117(10) . ?
Co3 O3_5 2.084(11) . ?
O1 H1 0.81(2) . ?
O1 Co4 2.377(9) . ?
Co4 O2_2 2.000(10) . ?
Co4 O1_3 2.058(10) . ?
Co4 O1_4 2.096(10) . ?
Co4 O3_4 2.120(9) . ?
Co4 O4_8 2.039(11) 2_666 ?
Co5 O2 2.296(9) . ?
Co5 O3_1 2.018(10) . ?
Co5 O3_2 2.039(10) . ?
Co5 O1_9 2.087(10) . ?
Co5 O3_9 2.109(10) . ?
Co5 O1_12 2.124(10) . ?
Co8 O2 2.341(9) . ?
Co8 O4_2 2.020(9) . ?
Co8 O2_7 2.009(10) . ?
Co8 O1_9 2.047(9) . ?
Co8 O1_10 2.132(10) . ?
Co8 O3_10 2.057(10) . ?
O2 H2 0.81(2) . ?
O2 Co6 2.344(8) . ?
O2 Co7 2.282(9) . ?
Co6 O4_1 2.028(10) . ?
Co6 O2_8 1.988(10) . ?
Co6 O1_11 2.102(10) . ?
Co6 O1_12 2.086(10) . ?
Co6 O3_12 2.101(9) . ?
Co7 O1_7 2.028(10) . ?
Co7 O1_8 1.989(10) . ?
Co7 O1_10 2.130(10) . ?
Co7 O1_11 2.092(10) . ?
Co7 O3_11 2.106(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7_9 1.527(16) . ?
O1_1 C1_1 1.226(19) . ?
O2_1 C1_1 1.240(19) . ?
O3_1 C8_1 1.284(18) . ?
O4_1 C8_1 1.296(18) . ?
O5_1 C9_1 1.2105 . ?
O5_1 C5_1 1.359(14) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C10_1 1.4741 . ?
C10_1 C11_1 1.1945 . ?
C11_1 H11_1 0.9500 . ?
C1_1 C7_1 1.515(18) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 C8_1 1.460(18) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.3900 . ?
O1_2 C1_2 1.280(17) . ?
O2_2 C1_2 1.286(18) . ?
O3_2 C8_2 1.321(17) . ?
O4_2 C8_2 1.277(17) . ?
O5_2 C9_2 1.3338 . ?
O5_2 C5_2 1.362(15) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C9_2 C10_2 1.4742 . ?
C10_2 C11_2 1.1963 . ?
C11_2 H11_2 0.9500 . ?
C1_2 C3_2 1.475(18) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.452(17) . ?
S1_3 O2_3 1.420(10) . ?
S1_3 O3_3 1.497(10) . ?
S1_3 C6_3 1.760(16) . ?
S1_3 C2_6 1.753(16) . ?
O1_3 C1_3 1.365(17) . ?
C1_3 C2_3 1.46(2) . ?
C1_3 C6_3 1.39(2) . ?
C2_3 C3_3 1.39(2) . ?
C2_3 S1_4 1.748(16) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.38(2) . ?
C4_3 C5_3 1.33(2) . ?
C4_3 C7_3 1.54(2) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.38(2) . ?
C7_3 C12_3 1.440(6) . ?
C7_3 C9_3 1.441(6) . ?
C7_3 C10_3 1.440(6) . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
S1_4 O2_4 1.456(10) . ?
S1_4 O3_4 1.478(10) . ?
S1_4 C6_4 1.781(17) . ?
O1_4 C1_4 1.347(18) . ?
C1_4 C2_4 1.39(2) . ?
C1_4 C6_4 1.39(2) . ?
C2_4 C3_4 1.33(2) . ?
C2_4 S1_5 1.782(18) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.38(2) . ?
C4_4 C5_4 1.37(2) . ?
C4_4 C7_4 1.55(2) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.42(2) . ?
C7_4 C12_4 1.440(6) . ?
C7_4 C9_4 1.440(6) . ?
C7_4 C10_4 1.440(6) . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
S1_5 O2_5 1.433(12) . ?
S1_5 O3_5 1.399(12) . ?
S1_5 C6_5 1.728(18) . ?
O1_5 C1_5 1.331(18) . ?
C1_5 C2_5 1.41(2) . ?
C1_5 C6_5 1.48(2) . ?
C2_5 C3_5 1.43(2) . ?
C2_5 S1_6 1.653(18) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.34(2) . ?
C4_5 C5_5 1.50(2) . ?
C4_5 C7_5 1.64(2) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.40(2) . ?
C7_5 C12_5 1.441(6) . ?
C7_5 C9_5 1.440(6) . ?
C7_5 C10_5 1.440(6) . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
S1_6 O2_6 1.476(11) . ?
S1_6 O3_6 1.501(10) . ?
S1_6 C6_6 1.760(16) . ?
O1_6 C1_6 1.285(17) . ?
C1_6 C2_6 1.44(2) . ?
C1_6 C6_6 1.43(2) . ?
C2_6 C3_6 1.36(2) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.40(2) . ?
C4_6 C5_6 1.38(2) . ?
C4_6 C7_6 1.59(2) . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.37(2) . ?
C7_6 C12_6 1.440(6) . ?
C7_6 C9_6 1.440(6) . ?
C7_6 C10_6 1.440(6) . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
O1_7 C1_7 1.306(18) . ?
O2_7 C1_7 1.248(18) . ?
O3_7 C8_7 1.224(18) . ?
O4_7 C8_7 1.251(18) . ?
O5_7 C9_7 1.3805 . ?
O5_7 C5_7 1.355(13) . ?
C9_7 H9A_7 0.9900 . ?
C9_7 H9B_7 0.9900 . ?
C9_7 C10_7 1.4743 . ?
C10_7 C11_7 1.1943 . ?
C11_7 H11_7 0.9500 . ?
C1_7 C3_7 1.503(15) . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.3900 . ?
C2_7 C7_7 1.3900 . ?
C3_7 C4_7 1.3900 . ?
C4_7 H4_7 0.9500 . ?
C4_7 C5_7 1.3900 . ?
C5_7 C6_7 1.3900 . ?
C6_7 H6_7 0.9500 . ?
C6_7 C7_7 1.3900 . ?
C7_7 C8_7 1.539(15) . ?
O1_8 C1_8 1.280(17) . ?
O2_8 C1_8 1.240(16) . ?
O3_8 C8_8 1.223(19) . ?
O4_8 C8_8 1.264(18) . ?
O5_8 C5_8 1.363(9) . ?
O5_8 C9_8 1.113(17) . ?
C1_8 C3_8 1.493(14) . ?
C2_8 H2_8 0.9500 . ?
C2_8 C3_8 1.3900 . ?
C2_8 C7_8 1.3900 . ?
C3_8 C4_8 1.3900 . ?
C4_8 H4_8 0.9500 . ?
C4_8 C5_8 1.3900 . ?
C5_8 C6_8 1.3900 . ?
C6_8 H6_8 0.9500 . ?
C6_8 C7_8 1.3900 . ?
C7_8 C8_8 1.493(15) . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9B_8 0.9900 . ?
C9_8 C10_8 1.4747 . ?
C10_8 C11_8 1.1953 . ?
C11_8 H11_8 0.9500 . ?
S1_9 O2_9 1.412(10) . ?
S1_9 O3_9 1.437(11) . ?
S1_9 C6_9 1.802(16) . ?
S1_9 C2_12 1.800(17) . ?
O1_9 C1_9 1.312(16) . ?
C1_9 C2_9 1.41(2) . ?
C1_9 C6_9 1.46(2) . ?
C2_9 C3_9 1.282(19) . ?
C2_9 S1_10 1.819(16) . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.40(2) . ?
C4_9 C5_9 1.32(2) . ?
C4_9 C7_9 1.42(2) . ?
C5_9 H5_9 0.9500 . ?
C5_9 C6_9 1.35(2) . ?
C7_9 C9_9 1.548(16) . ?
C7_9 C10_9 1.526(16) . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
S1_10 O2_10 1.415(10) . ?
S1_10 O3_10 1.464(11) . ?
S1_10 C6_10 1.822(16) . ?
O1_10 C1_10 1.282(17) . ?
C1_10 C2_10 1.38(2) . ?
C1_10 C6_10 1.32(2) . ?
C2_10 C3_10 1.51(2) . ?
C2_10 S1_11 1.788(16) . ?
C3_10 H3_10 0.9500 . ?
C3_10 C4_10 1.28(2) . ?
C4_10 C5_10 1.36(2) . ?
C4_10 C7_10 1.53(2) . ?
C5_10 H5_10 0.9500 . ?
C5_10 C6_10 1.44(2) . ?
C7_10 C12_10 1.50(2) . ?
C7_10 C9_10 1.47(2) . ?
C7_10 C10_10 1.53(2) . ?
C12_10 H12A_10 0.9800 . ?
C12_10 H12B_10 0.9800 . ?
C12_10 H12C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
S1_11 O2_11 1.444(10) . ?
S1_11 O3_11 1.448(11) . ?
S1_11 C6_11 1.765(16) . ?
O1_11 C1_11 1.336(17) . ?
C1_11 C2_11 1.42(2) . ?
C1_11 C6_11 1.39(2) . ?
C2_11 C3_11 1.40(2) . ?
C2_11 S1_12 1.759(16) . ?
C3_11 H3_11 0.9500 . ?
C3_11 C4_11 1.47(2) . ?
C4_11 C5_11 1.37(2) . ?
C4_11 C7_11 1.43(2) . ?
C5_11 H5_11 0.9500 . ?
C5_11 C6_11 1.44(2) . ?
C7_11 C12_11 1.65(3) . ?
C7_11 C9_11 1.56(3) . ?
C7_11 C10_11 1.48(2) . ?
C12_11 H12A_11 0.9800 . ?
C12_11 H12B_11 0.9800 . ?
C12_11 H12C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
S1_12 O2_12 1.405(10) . ?
S1_12 O3_12 1.427(10) . ?
S1_12 C6_12 1.772(16) . ?
O1_12 C1_12 1.317(17) . ?
C1_12 C2_12 1.37(2) . ?
C1_12 C6_12 1.39(2) . ?
C2_12 C3_12 1.38(2) . ?
C3_12 H3_12 0.9500 . ?
C3_12 C4_12 1.43(2) . ?
C4_12 C5_12 1.33(2) . ?
C4_12 C7_12 1.49(2) . ?
C5_12 H5_12 0.9500 . ?
C5_12 C6_12 1.40(2) . ?
C7_12 C8_12 1.507(10) . ?
C7_12 C9_12 1.529(10) . ?
C7_12 C10_12 1.556(10) . ?
C8_12 H8A_12 0.9800 . ?
C8_12 H8B_12 0.9800 . ?
C8_12 H8C_12 0.9800 . ?
C9_12 H9A_12 0.9800 . ?
C9_12 H9B_12 0.9800 . ?
C9_12 H9C_12 0.9800 . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_3 Co1 O1 87.0(4) . . ?
O1_3 Co1 O3_3 88.7(4) . . ?
O1_3 Co1 O1_6 92.2(4) . . ?
O3_3 Co1 O1 173.2(4) . . ?
O3_3 Co1 O1_6 87.1(4) . . ?
O1_6 Co1 O1 87.8(4) . . ?
O3_7 Co1 O1 96.6(4) 2_666 . ?
O3_7 Co1 O1_3 175.2(4) 2_666 . ?
O3_7 Co1 O3_3 88.0(4) 2_666 . ?
O3_7 Co1 O1_6 91.1(4) 2_666 . ?
O3_7 Co1 O3_8 84.0(4) 2_666 2_666 ?
O3_8 Co1 O1 97.1(4) 2_666 . ?
O3_8 Co1 O1_3 92.4(4) 2_666 . ?
O3_8 Co1 O3_3 88.4(4) 2_666 . ?
O3_8 Co1 O1_6 173.4(4) 2_666 . ?
O2_1 Co2 O1 97.7(4) . . ?
O2_1 Co2 O1_5 94.6(4) . . ?
O2_1 Co2 O1_6 176.0(4) . . ?
O2_1 Co2 O3_6 90.6(4) . . ?
O2_1 Co2 O4_7 85.0(5) . 2_666 ?
O1_5 Co2 O1 83.8(4) . . ?
O1_5 Co2 O1_6 89.3(4) . . ?
O1_6 Co2 O1 83.7(3) . . ?
O3_6 Co2 O1 169.3(4) . . ?
O3_6 Co2 O1_5 88.8(4) . . ?
O3_6 Co2 O1_6 88.5(4) . . ?
O4_7 Co2 O1 99.4(4) 2_666 . ?
O4_7 Co2 O1_5 176.7(4) 2_666 . ?
O4_7 Co2 O1_6 91.0(4) 2_666 . ?
O4_7 Co2 O3_6 87.9(4) 2_666 . ?
O1_1 Co3 O1 96.3(4) . . ?
O1_1 Co3 O1_4 176.1(4) . . ?
O1_1 Co3 O1_5 93.4(4) . . ?
O1_1 Co3 O3_5 90.9(5) . . ?
O1_2 Co3 O1 96.7(4) . . ?
O1_2 Co3 O1_1 82.2(4) . . ?
O1_2 Co3 O1_4 94.7(4) . . ?
O1_2 Co3 O1_5 175.0(4) . . ?
O1_2 Co3 O3_5 90.8(5) . . ?
O1_4 Co3 O1 86.4(4) . . ?
O1_4 Co3 O1_5 89.6(4) . . ?
O1_5 Co3 O1 86.2(4) . . ?
O3_5 Co3 O1 170.2(4) . . ?
O3_5 Co3 O1_4 86.7(4) . . ?
O3_5 Co3 O1_5 86.8(4) . . ?
Co1 O1 Co2 83.5(3) . . ?
Co1 O1 Co3 139.0(4) . . ?
Co1 O1 H1 112.5(12) . . ?
Co1 O1 Co4 83.0(3) . . ?
Co2 O1 H1 110.5(12) . . ?
Co2 O1 Co4 139.3(4) . . ?
Co3 O1 Co2 82.7(3) . . ?
Co3 O1 H1 108.5(12) . . ?
Co3 O1 Co4 82.8(3) . . ?
Co4 O1 H1 110.1(12) . . ?
O2_2 Co4 O1 99.3(4) . . ?
O2_2 Co4 O1_3 177.6(4) . . ?
O2_2 Co4 O1_4 92.2(4) . . ?
O2_2 Co4 O3_4 88.0(4) . . ?
O2_2 Co4 O4_8 86.2(5) . 2_666 ?
O1_3 Co4 O1 82.6(3) . . ?
O1_3 Co4 O1_4 89.5(4) . . ?
O1_3 Co4 O3_4 90.4(4) . . ?
O1_4 Co4 O1 83.2(4) . . ?
O1_4 Co4 O3_4 89.9(4) . . ?
O3_4 Co4 O1 170.1(3) . . ?
O4_8 Co4 O1 98.3(4) 2_666 . ?
O4_8 Co4 O1_3 92.1(4) 2_666 . ?
O4_8 Co4 O1_4 178.0(4) 2_666 . ?
O4_8 Co4 O3_4 88.9(4) 2_666 . ?
O3_1 Co5 O2 96.7(4) . . ?
O3_1 Co5 O3_2 82.2(4) . . ?
O3_1 Co5 O1_9 175.4(4) . . ?
O3_1 Co5 O3_9 88.7(4) . . ?
O3_1 Co5 O1_12 93.3(4) . . ?
O3_2 Co5 O2 96.7(4) . . ?
O3_2 Co5 O1_9 93.5(4) . . ?
O3_2 Co5 O3_9 89.6(4) . . ?
O3_2 Co5 O1_12 174.9(4) . . ?
O1_9 Co5 O2 85.3(3) . . ?
O1_9 Co5 O3_9 89.7(4) . . ?
O1_9 Co5 O1_12 90.9(4) . . ?
O3_9 Co5 O2 172.2(4) . . ?
O3_9 Co5 O1_12 87.9(4) . . ?
O1_12 Co5 O2 86.2(3) . . ?
O4_2 Co8 O2 98.6(4) . . ?
O4_2 Co8 O1_9 94.2(4) . . ?
O4_2 Co8 O1_10 175.4(4) . . ?
O4_2 Co8 O3_10 88.7(4) . . ?
O2_7 Co8 O2 98.6(4) . . ?
O2_7 Co8 O4_2 84.0(4) . . ?
O2_7 Co8 O1_9 176.1(4) . . ?
O2_7 Co8 O1_10 93.7(4) . . ?
O2_7 Co8 O3_10 87.7(4) . . ?
O1_9 Co8 O2 85.1(3) . . ?
O1_9 Co8 O1_10 87.9(4) . . ?
O1_9 Co8 O3_10 88.8(4) . . ?
O1_10 Co8 O2 85.6(3) . . ?
O3_10 Co8 O2 170.8(4) . . ?
O3_10 Co8 O1_10 87.3(4) . . ?
Co5 O2 Co8 82.0(3) . . ?
Co5 O2 H2 111.4(12) . . ?
Co5 O2 Co6 82.2(3) . . ?
Co8 O2 H2 111.0(12) . . ?
Co8 O2 Co6 138.3(4) . . ?
Co6 O2 H2 110.8(12) . . ?
Co7 O2 Co5 136.2(4) . . ?
Co7 O2 Co8 82.9(3) . . ?
Co7 O2 H2 112.4(12) . . ?
Co7 O2 Co6 82.3(3) . . ?
O4_1 Co6 O2 99.7(4) . . ?
O4_1 Co6 O1_11 174.4(4) . . ?
O4_1 Co6 O1_12 93.9(4) . . ?
O4_1 Co6 O3_12 88.9(4) . . ?
O2_8 Co6 O2 97.6(4) . . ?
O2_8 Co6 O4_1 85.5(4) . . ?
O2_8 Co6 O1_11 91.8(4) . . ?
O2_8 Co6 O1_12 176.6(4) . . ?
O2_8 Co6 O3_12 89.0(4) . . ?
O1_11 Co6 O2 85.5(3) . . ?
O1_11 Co6 O3_12 86.2(4) . . ?
O1_12 Co6 O2 85.8(3) . . ?
O1_12 Co6 O1_11 88.5(4) . . ?
O1_12 Co6 O3_12 87.7(4) . . ?
O3_12 Co6 O2 169.6(4) . . ?
O1_7 Co7 O2 97.0(4) . . ?
O1_7 Co7 O1_10 93.0(4) . . ?
O1_7 Co7 O1_11 174.3(4) . . ?
O1_7 Co7 O3_11 89.1(4) . . ?
O1_8 Co7 O2 97.3(4) . . ?
O1_8 Co7 O1_7 84.7(4) . . ?
O1_8 Co7 O1_10 175.2(4) . . ?
O1_8 Co7 O1_11 90.9(4) . . ?
O1_8 Co7 O3_11 89.1(4) . . ?
O1_10 Co7 O2 87.2(3) . . ?
O1_11 Co7 O2 87.3(3) . . ?
O1_11 Co7 O1_10 91.1(4) . . ?
O1_11 Co7 O3_11 87.1(4) . . ?
O3_11 Co7 O2 171.6(4) . . ?
O3_11 Co7 O1_10 86.7(4) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7_9 C12 H12A 109.5 . . ?
C7_9 C12 H12B 109.5 . . ?
C7_9 C12 H12C 109.5 . . ?
C1_1 O1_1 Co3 129.2(11) . . ?
C1_1 O2_1 Co2 127.4(11) . . ?
C8_1 O3_1 Co5 130.8(10) . . ?
C8_1 O4_1 Co6 126.4(10) . . ?
C9_1 O5_1 C5_1 115.9(12) . . ?
O5_1 C9_1 H9A_1 104.8 . . ?
O5_1 C9_1 H9B_1 104.8 . . ?
O5_1 C9_1 C10_1 130.0 . . ?
H9A_1 C9_1 H9B_1 105.8 . . ?
C10_1 C9_1 H9A_1 104.8 . . ?
C10_1 C9_1 H9B_1 104.8 . . ?
C11_1 C10_1 C9_1 178.8 . . ?
C10_1 C11_1 H11_1 180.0 . . ?
O1_1 C1_1 O2_1 127.4(16) . . ?
O1_1 C1_1 C7_1 116.2(15) . . ?
O2_1 C1_1 C7_1 116.3(16) . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C7_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C8_1 120.4(10) . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 C8_1 119.6(10) . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
O5_1 C5_1 C4_1 122.4(9) . . ?
O5_1 C5_1 C6_1 117.4(9) . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 C7_1 120.0 . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C2_1 C7_1 C1_1 120.0(10) . . ?
C6_1 C7_1 C1_1 120.0(10) . . ?
C6_1 C7_1 C2_1 120.0 . . ?
O3_1 C8_1 O4_1 124.2(15) . . ?
O3_1 C8_1 C3_1 117.0(14) . . ?
O4_1 C8_1 C3_1 118.8(14) . . ?
C1_2 O1_2 Co3 130.0(10) . . ?
C1_2 O2_2 Co4 128.2(10) . . ?
C8_2 O3_2 Co5 129.9(9) . . ?
C8_2 O4_2 Co8 129.4(10) . . ?
C9_2 O5_2 C5_2 108.2(11) . . ?
O5_2 C9_2 H9A_2 107.5 . . ?
O5_2 C9_2 H9B_2 107.5 . . ?
O5_2 C9_2 C10_2 119.4 . . ?
H9A_2 C9_2 H9B_2 107.0 . . ?
C10_2 C9_2 H9A_2 107.5 . . ?
C10_2 C9_2 H9B_2 107.5 . . ?
C11_2 C10_2 C9_2 178.79(6) . . ?
C10_2 C11_2 H11_2 180.0 . . ?
O1_2 C1_2 O2_2 123.8(15) . . ?
O1_2 C1_2 C3_2 117.9(14) . . ?
O2_2 C1_2 C3_2 118.0(14) . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C7_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C1_2 119.0(10) . . ?
C4_2 C3_2 C1_2 120.8(10) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
O5_2 C5_2 C4_2 118.9(9) . . ?
O5_2 C5_2 C6_2 120.9(9) . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C2_2 C7_2 C8_2 121.7(10) . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 C8_2 118.3(10) . . ?
O3_2 C8_2 C7_2 115.0(13) . . ?
O4_2 C8_2 O3_2 122.4(14) . . ?
O4_2 C8_2 C7_2 122.6(14) . . ?
O2_3 S1_3 O3_3 114.3(6) . . ?
O2_3 S1_3 C6_3 108.0(7) . . ?
O2_3 S1_3 C2_6 108.2(7) . . ?
O3_3 S1_3 C6_3 110.9(7) . . ?
O3_3 S1_3 C2_6 110.7(7) . . ?
C2_6 S1_3 C6_3 104.2(8) . . ?
Co4 O1_3 Co1 95.0(4) . . ?
C1_3 O1_3 Co1 131.0(9) . . ?
C1_3 O1_3 Co4 133.0(9) . . ?
S1_3 O3_3 Co1 119.2(6) . . ?
O1_3 C1_3 C2_3 119.4(13) . . ?
O1_3 C1_3 C6_3 126.2(14) . . ?
C6_3 C1_3 C2_3 114.4(14) . . ?
C1_3 C2_3 S1_4 125.4(12) . . ?
C3_3 C2_3 C1_3 118.7(15) . . ?
C3_3 C2_3 S1_4 115.8(12) . . ?
C2_3 C3_3 H3_3 117.5 . . ?
C4_3 C3_3 C2_3 125.1(17) . . ?
C4_3 C3_3 H3_3 117.5 . . ?
C3_3 C4_3 C7_3 121.6(15) . . ?
C5_3 C4_3 C3_3 114.2(16) . . ?
C5_3 C4_3 C7_3 123.9(15) . . ?
C4_3 C5_3 H5_3 117.3 . . ?
C4_3 C5_3 C6_3 125.3(17) . . ?
C6_3 C5_3 H5_3 117.3 . . ?
C1_3 C6_3 S1_3 121.3(12) . . ?
C5_3 C6_3 S1_3 116.3(13) . . ?
C5_3 C6_3 C1_3 122.2(16) . . ?
C12_3 C7_3 C4_3 104.2(12) . . ?
C12_3 C7_3 C9_3 109.4(5) . . ?
C12_3 C7_3 C10_3 109.4(4) . . ?
C9_3 C7_3 C4_3 113.4(12) . . ?
C10_3 C7_3 C4_3 110.9(12) . . ?
C10_3 C7_3 C9_3 109.4(5) . . ?
C7_3 C12_3 H12A_3 109.5 . . ?
C7_3 C12_3 H12B_3 109.5 . . ?
C7_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C2_3 S1_4 C6_4 107.3(8) . . ?
O2_4 S1_4 C2_3 106.9(7) . . ?
O2_4 S1_4 O3_4 113.5(6) . . ?
O2_4 S1_4 C6_4 110.0(7) . . ?
O3_4 S1_4 C2_3 110.9(7) . . ?
O3_4 S1_4 C6_4 108.2(7) . . ?
Co3 O1_4 Co4 93.9(4) . . ?
C1_4 O1_4 Co3 132.4(10) . . ?
C1_4 O1_4 Co4 131.8(10) . . ?
S1_4 O3_4 Co4 116.9(5) . . ?
O1_4 C1_4 C2_4 123.7(15) . . ?
O1_4 C1_4 C6_4 120.7(14) . . ?
C2_4 C1_4 C6_4 115.5(16) . . ?
C1_4 C2_4 S1_5 122.3(14) . . ?
C3_4 C2_4 C1_4 121.8(17) . . ?
C3_4 C2_4 S1_5 115.7(14) . . ?
C2_4 C3_4 H3_4 117.5 . . ?
C2_4 C3_4 C4_4 124.9(18) . . ?
C4_4 C3_4 H3_4 117.5 . . ?
C3_4 C4_4 C7_4 119.7(16) . . ?
C5_4 C4_4 C3_4 114.5(17) . . ?
C5_4 C4_4 C7_4 125.6(16) . . ?
C4_4 C5_4 H5_4 118.9 . . ?
C4_4 C5_4 C6_4 122.2(17) . . ?
C6_4 C5_4 H5_4 118.9 . . ?
C1_4 C6_4 S1_4 126.6(13) . . ?
C1_4 C6_4 C5_4 120.9(16) . . ?
C5_4 C6_4 S1_4 112.5(13) . . ?
C12_4 C7_4 C4_4 110.1(12) . . ?
C9_4 C7_4 C4_4 112.6(12) . . ?
C9_4 C7_4 C12_4 109.4(5) . . ?
C9_4 C7_4 C10_4 109.4(5) . . ?
C10_4 C7_4 C4_4 105.9(12) . . ?
C10_4 C7_4 C12_4 109.4(5) . . ?
C7_4 C12_4 H12A_4 109.5 . . ?
C7_4 C12_4 H12B_4 109.5 . . ?
C7_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
O2_5 S1_5 C2_4 107.1(8) . . ?
O2_5 S1_5 C6_5 105.2(8) . . ?
O3_5 S1_5 C2_4 110.4(8) . . ?
O3_5 S1_5 O2_5 116.8(7) . . ?
O3_5 S1_5 C6_5 109.1(8) . . ?
C6_5 S1_5 C2_4 107.7(8) . . ?
Co2 O1_5 Co3 93.5(4) . . ?
C1_5 O1_5 Co2 132.2(10) . . ?
C1_5 O1_5 Co3 132.4(10) . . ?
S1_5 O3_5 Co3 123.2(7) . . ?
O1_5 C1_5 C2_5 119.2(16) . . ?
O1_5 C1_5 C6_5 121.5(15) . . ?
C2_5 C1_5 C6_5 119.3(15) . . ?
C1_5 C2_5 C3_5 115.5(17) . . ?
C1_5 C2_5 S1_6 128.6(13) . . ?
C3_5 C2_5 S1_6 115.8(13) . . ?
C2_5 C3_5 H3_5 116.5 . . ?
C4_5 C3_5 C2_5 127.0(18) . . ?
C4_5 C3_5 H3_5 116.5 . . ?
C3_5 C4_5 C5_5 119.5(17) . . ?
C3_5 C4_5 C7_5 125.7(16) . . ?
C5_5 C4_5 C7_5 114.6(15) . . ?
C4_5 C5_5 H5_5 122.6 . . ?
C6_5 C5_5 C4_5 114.9(17) . . ?
C6_5 C5_5 H5_5 122.6 . . ?
C1_5 C6_5 S1_5 123.0(13) . . ?
C5_5 C6_5 S1_5 113.3(14) . . ?
C5_5 C6_5 C1_5 123.5(16) . . ?
C12_5 C7_5 C4_5 104.1(12) . . ?
C9_5 C7_5 C4_5 111.1(13) . . ?
C9_5 C7_5 C12_5 109.4(5) . . ?
C9_5 C7_5 C10_5 109.4(5) . . ?
C10_5 C7_5 C4_5 113.2(12) . . ?
C10_5 C7_5 C12_5 109.4(5) . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
C7_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C7_5 C10_5 H10A_5 109.5 . . ?
C7_5 C10_5 H10B_5 109.5 . . ?
C7_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C2_5 S1_6 C6_6 107.5(8) . . ?
O2_6 S1_6 C2_5 110.1(7) . . ?
O2_6 S1_6 O3_6 115.5(6) . . ?
O2_6 S1_6 C6_6 105.9(7) . . ?
O3_6 S1_6 C2_5 108.1(8) . . ?
O3_6 S1_6 C6_6 109.4(7) . . ?
Co2 O1_6 Co1 93.0(4) . . ?
C1_6 O1_6 Co1 133.6(9) . . ?
C1_6 O1_6 Co2 133.0(9) . . ?
S1_6 O3_6 Co2 118.5(6) . . ?
O1_6 C1_6 C2_6 123.6(14) . . ?
O1_6 C1_6 C6_6 122.9(14) . . ?
C6_6 C1_6 C2_6 113.5(14) . . ?
C1_6 C2_6 S1_3 122.5(12) . . ?
C3_6 C2_6 S1_3 115.9(12) . . ?
C3_6 C2_6 C1_6 121.6(15) . . ?
C2_6 C3_6 H3_6 117.9 . . ?
C2_6 C3_6 C4_6 124.2(16) . . ?
C4_6 C3_6 H3_6 117.9 . . ?
C3_6 C4_6 C7_6 122.6(15) . . ?
C5_6 C4_6 C3_6 114.4(16) . . ?
C5_6 C4_6 C7_6 123.0(15) . . ?
C4_6 C5_6 H5_6 117.9 . . ?
C6_6 C5_6 C4_6 124.2(16) . . ?
C6_6 C5_6 H5_6 117.9 . . ?
C1_6 C6_6 S1_6 123.8(12) . . ?
C5_6 C6_6 S1_6 114.1(12) . . ?
C5_6 C6_6 C1_6 122.1(15) . . ?
C12_6 C7_6 C4_6 108.3(12) . . ?
C12_6 C7_6 C9_6 109.4(4) . . ?
C9_6 C7_6 C4_6 108.3(12) . . ?
C10_6 C7_6 C4_6 111.9(12) . . ?
C10_6 C7_6 C12_6 109.4(5) . . ?
C10_6 C7_6 C9_6 109.4(5) . . ?
C7_6 C12_6 H12A_6 109.5 . . ?
C7_6 C12_6 H12B_6 109.5 . . ?
C7_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
C7_6 C9_6 H9A_6 109.5 . . ?
C7_6 C9_6 H9B_6 109.5 . . ?
C7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C7_6 C10_6 H10A_6 109.5 . . ?
C7_6 C10_6 H10B_6 109.5 . . ?
C7_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C1_7 O1_7 Co7 128.0(10) . . ?
C1_7 O2_7 Co8 127.5(10) . . ?
C8_7 O3_7 Co1 132.3(11) . 2_666 ?
C8_7 O4_7 Co2 124.3(10) . 2_666 ?
C5_7 O5_7 C9_7 102.3(10) . . ?
O5_7 C9_7 H9A_7 107.6 . . ?
O5_7 C9_7 H9B_7 107.6 . . ?
O5_7 C9_7 C10_7 118.8 . . ?
H9A_7 C9_7 H9B_7 107.1 . . ?
C10_7 C9_7 H9A_7 107.6 . . ?
C10_7 C9_7 H9B_7 107.6 . . ?
C11_7 C10_7 C9_7 178.71(6) . . ?
C10_7 C11_7 H11_7 180.0 . . ?
O1_7 C1_7 C3_7 112.0(13) . . ?
O2_7 C1_7 O1_7 126.7(14) . . ?
O2_7 C1_7 C3_7 121.3(14) . . ?
C3_7 C2_7 H2_7 120.0 . . ?
C3_7 C2_7 C7_7 120.0 . . ?
C7_7 C2_7 H2_7 120.0 . . ?
C2_7 C3_7 C1_7 121.5(10) . . ?
C2_7 C3_7 C4_7 120.0 . . ?
C4_7 C3_7 C1_7 118.3(10) . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C5_7 C4_7 C3_7 120.0 . . ?
C5_7 C4_7 H4_7 120.0 . . ?
O5_7 C5_7 C4_7 121.4(11) . . ?
O5_7 C5_7 C6_7 118.6(11) . . ?
C6_7 C5_7 C4_7 120.0 . . ?
C5_7 C6_7 H6_7 120.0 . . ?
C5_7 C6_7 C7_7 120.0 . . ?
C7_7 C6_7 H6_7 120.0 . . ?
C2_7 C7_7 C8_7 118.3(10) . . ?
C6_7 C7_7 C2_7 120.0 . . ?
C6_7 C7_7 C8_7 121.5(10) . . ?
O3_7 C8_7 O4_7 126.9(15) . . ?
O3_7 C8_7 C7_7 119.1(15) . . ?
O4_7 C8_7 C7_7 113.9(14) . . ?
C1_8 O1_8 Co7 131.6(9) . . ?
C1_8 O2_8 Co6 130.8(10) . . ?
C8_8 O3_8 Co1 130.8(11) . 2_666 ?
C8_8 O4_8 Co4 126.9(10) . 2_666 ?
C9_8 O5_8 C5_8 125.0(17) . . ?
O1_8 C1_8 C3_8 116.1(13) . . ?
O2_8 C1_8 O1_8 121.8(14) . . ?
O2_8 C1_8 C3_8 122.0(14) . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C3_8 C2_8 C7_8 120.0 . . ?
C7_8 C2_8 H2_8 120.0 . . ?
C2_8 C3_8 C1_8 120.6(9) . . ?
C2_8 C3_8 C4_8 120.0 . . ?
C4_8 C3_8 C1_8 119.2(9) . . ?
C3_8 C4_8 H4_8 120.0 . . ?
C3_8 C4_8 C5_8 120.0 . . ?
C5_8 C4_8 H4_8 120.0 . . ?
O5_8 C5_8 C4_8 121.9(10) . . ?
O5_8 C5_8 C6_8 118.1(10) . . ?
C6_8 C5_8 C4_8 120.0 . . ?
C5_8 C6_8 H6_8 120.0 . . ?
C5_8 C6_8 C7_8 120.0 . . ?
C7_8 C6_8 H6_8 120.0 . . ?
C2_8 C7_8 C8_8 117.8(10) . . ?
C6_8 C7_8 C2_8 120.0 . . ?
C6_8 C7_8 C8_8 122.2(10) . . ?
O3_8 C8_8 O4_8 125.3(14) . . ?
O3_8 C8_8 C7_8 118.5(15) . . ?
O4_8 C8_8 C7_8 116.0(14) . . ?
O5_8 C9_8 H9A_8 99.7 . . ?
O5_8 C9_8 H9B_8 99.7 . . ?
O5_8 C9_8 C10_8 148(2) . . ?
H9A_8 C9_8 H9B_8 104.1 . . ?
C10_8 C9_8 H9A_8 99.7 . . ?
C10_8 C9_8 H9B_8 99.7 . . ?
C11_8 C10_8 C9_8 178.7(2) . . ?
C10_8 C11_8 H11_8 180.0 . . ?
O2_9 S1_9 O3_9 116.4(6) . . ?
O2_9 S1_9 C6_9 106.1(7) . . ?
O2_9 S1_9 C2_12 108.4(7) . . ?
O3_9 S1_9 C6_9 111.4(7) . . ?
O3_9 S1_9 C2_12 109.4(7) . . ?
C6_9 S1_9 C2_12 104.4(8) . . ?
Co8 O1_9 Co5 94.8(4) . . ?
C1_9 O1_9 Co5 131.2(9) . . ?
C1_9 O1_9 Co8 133.1(9) . . ?
S1_9 O3_9 Co5 119.5(6) . . ?
O1_9 C1_9 C2_9 125.8(14) . . ?
O1_9 C1_9 C6_9 125.2(14) . . ?
C2_9 C1_9 C6_9 108.5(14) . . ?
C1_9 C2_9 S1_10 118.7(12) . . ?
C3_9 C2_9 C1_9 124.5(16) . . ?
C3_9 C2_9 S1_10 116.0(13) . . ?
C2_9 C3_9 H3_9 116.5 . . ?
C2_9 C3_9 C4_9 127.1(17) . . ?
C4_9 C3_9 H3_9 116.5 . . ?
C3_9 C4_9 C7_9 123.0(16) . . ?
C5_9 C4_9 C3_9 109.7(17) . . ?
C5_9 C4_9 C7_9 127.2(17) . . ?
C4_9 C5_9 H5_9 116.1 . . ?
C4_9 C5_9 C6_9 127.8(17) . . ?
C6_9 C5_9 H5_9 116.1 . . ?
C1_9 C6_9 S1_9 121.0(12) . . ?
C5_9 C6_9 S1_9 117.5(12) . . ?
C5_9 C6_9 C1_9 121.4(15) . . ?
C12 C7_9 C9_9 102.8(12) . . ?
C4_9 C7_9 C12 117.2(16) . . ?
C4_9 C7_9 C9_9 111.8(15) . . ?
C4_9 C7_9 C10_9 115.1(15) . . ?
C10_9 C7_9 C12 105.4(12) . . ?
C10_9 C7_9 C9_9 102.9(12) . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C2_9 S1_10 C6_10 107.7(7) . . ?
O2_10 S1_10 C2_9 106.6(7) . . ?
O2_10 S1_10 O3_10 117.2(6) . . ?
O2_10 S1_10 C6_10 108.7(7) . . ?
O3_10 S1_10 C2_9 108.7(7) . . ?
O3_10 S1_10 C6_10 107.5(7) . . ?
Co7 O1_10 Co8 91.8(4) . . ?
C1_10 O1_10 Co8 132.9(9) . . ?
C1_10 O1_10 Co7 134.5(10) . . ?
S1_10 O3_10 Co8 121.0(6) . . ?
O1_10 C1_10 C2_10 121.4(15) . . ?
O1_10 C1_10 C6_10 123.8(14) . . ?
C6_10 C1_10 C2_10 114.5(15) . . ?
C1_10 C2_10 C3_10 120.4(15) . . ?
C1_10 C2_10 S1_11 125.9(13) . . ?
C3_10 C2_10 S1_11 113.5(11) . . ?
C2_10 C3_10 H3_10 119.6 . . ?
C4_10 C3_10 C2_10 120.9(16) . . ?
C4_10 C3_10 H3_10 119.6 . . ?
C3_10 C4_10 C5_10 119.5(17) . . ?
C3_10 C4_10 C7_10 118.4(16) . . ?
C5_10 C4_10 C7_10 122.2(16) . . ?
C4_10 C5_10 H5_10 120.4 . . ?
C4_10 C5_10 C6_10 119.3(16) . . ?
C6_10 C5_10 H5_10 120.4 . . ?
C1_10 C6_10 S1_10 124.9(13) . . ?
C1_10 C6_10 C5_10 124.8(15) . . ?
C5_10 C6_10 S1_10 109.7(12) . . ?
C4_10 C7_10 C10_10 107.9(15) . . ?
C12_10 C7_10 C4_10 110.8(15) . . ?
C12_10 C7_10 C10_10 106.4(15) . . ?
C9_10 C7_10 C4_10 115.4(16) . . ?
C9_10 C7_10 C12_10 109.7(16) . . ?
C9_10 C7_10 C10_10 106.1(16) . . ?
C7_10 C12_10 H12A_10 109.5 . . ?
C7_10 C12_10 H12B_10 109.5 . . ?
C7_10 C12_10 H12C_10 109.5 . . ?
H12A_10 C12_10 H12B_10 109.5 . . ?
H12A_10 C12_10 H12C_10 109.5 . . ?
H12B_10 C12_10 H12C_10 109.5 . . ?
C7_10 C9_10 H9A_10 109.5 . . ?
C7_10 C9_10 H9B_10 109.5 . . ?
C7_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C7_10 C10_10 H10A_10 109.5 . . ?
C7_10 C10_10 H10B_10 109.5 . . ?
C7_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
O2_11 S1_11 C2_10 108.8(7) . . ?
O2_11 S1_11 O3_11 115.9(6) . . ?
O2_11 S1_11 C6_11 107.9(7) . . ?
O3_11 S1_11 C2_10 108.9(7) . . ?
O3_11 S1_11 C6_11 110.4(7) . . ?
C6_11 S1_11 C2_10 104.3(8) . . ?
Co7 O1_11 Co6 93.1(4) . . ?
C1_11 O1_11 Co6 133.6(9) . . ?
C1_11 O1_11 Co7 133.0(9) . . ?
S1_11 O3_11 Co7 120.3(6) . . ?
O1_11 C1_11 C2_11 121.5(14) . . ?
O1_11 C1_11 C6_11 123.1(14) . . ?
C6_11 C1_11 C2_11 115.2(14) . . ?
C1_11 C2_11 S1_12 124.6(12) . . ?
C3_11 C2_11 C1_11 122.5(15) . . ?
C3_11 C2_11 S1_12 112.6(12) . . ?
C2_11 C3_11 H3_11 119.1 . . ?
C2_11 C3_11 C4_11 121.9(15) . . ?
C4_11 C3_11 H3_11 119.1 . . ?
C5_11 C4_11 C3_11 114.2(15) . . ?
C5_11 C4_11 C7_11 124.1(17) . . ?
C7_11 C4_11 C3_11 120.8(16) . . ?
C4_11 C5_11 H5_11 118.4 . . ?
C4_11 C5_11 C6_11 123.2(16) . . ?
C6_11 C5_11 H5_11 118.4 . . ?
C1_11 C6_11 S1_11 123.7(12) . . ?
C1_11 C6_11 C5_11 122.2(15) . . ?
C5_11 C6_11 S1_11 114.1(12) . . ?
C4_11 C7_11 C12_11 109.8(16) . . ?
C4_11 C7_11 C9_11 107.7(16) . . ?
C4_11 C7_11 C10_11 108.6(16) . . ?
C9_11 C7_11 C12_11 102.8(15) . . ?
C10_11 C7_11 C12_11 120.4(17) . . ?
C10_11 C7_11 C9_11 106.8(17) . . ?
C7_11 C12_11 H12A_11 109.5 . . ?
C7_11 C12_11 H12B_11 109.5 . . ?
C7_11 C12_11 H12C_11 109.5 . . ?
H12A_11 C12_11 H12B_11 109.5 . . ?
H12A_11 C12_11 H12C_11 109.5 . . ?
H12B_11 C12_11 H12C_11 109.5 . . ?
C7_11 C9_11 H9A_11 109.5 . . ?
C7_11 C9_11 H9B_11 109.5 . . ?
C7_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C7_11 C10_11 H10A_11 109.5 . . ?
C7_11 C10_11 H10B_11 109.5 . . ?
C7_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C2_11 S1_12 C6_12 103.0(8) . . ?
O2_12 S1_12 C2_11 107.1(7) . . ?
O2_12 S1_12 O3_12 117.3(6) . . ?
O2_12 S1_12 C6_12 109.5(7) . . ?
O3_12 S1_12 C2_11 108.9(7) . . ?
O3_12 S1_12 C6_12 110.1(7) . . ?
Co6 O1_12 Co5 92.8(4) . . ?
C1_12 O1_12 Co5 131.8(10) . . ?
C1_12 O1_12 Co6 133.9(10) . . ?
S1_12 O3_12 Co6 122.1(6) . . ?
O1_12 C1_12 C2_12 123.5(14) . . ?
O1_12 C1_12 C6_12 121.6(15) . . ?
C2_12 C1_12 C6_12 114.9(15) . . ?
C1_12 C2_12 S1_9 124.3(13) . . ?
C1_12 C2_12 C3_12 123.4(16) . . ?
C3_12 C2_12 S1_9 112.3(13) . . ?
C2_12 C3_12 H3_12 119.4 . . ?
C2_12 C3_12 C4_12 121.3(16) . . ?
C4_12 C3_12 H3_12 119.4 . . ?
C3_12 C4_12 C7_12 122.5(15) . . ?
C5_12 C4_12 C3_12 114.3(16) . . ?
C5_12 C4_12 C7_12 123.2(16) . . ?
C4_12 C5_12 H5_12 117.5 . . ?
C4_12 C5_12 C6_12 125.0(17) . . ?
C6_12 C5_12 H5_12 117.5 . . ?
C1_12 C6_12 S1_12 125.1(12) . . ?
C1_12 C6_12 C5_12 120.9(16) . . ?
C5_12 C6_12 S1_12 113.9(12) . . ?
C4_12 C7_12 C8_12 107.9(15) . . ?
C4_12 C7_12 C9_12 115.6(15) . . ?
C4_12 C7_12 C10_12 106.8(15) . . ?
C8_12 C7_12 C9_12 110.6(11) . . ?
C8_12 C7_12 C10_12 107.0(11) . . ?
C9_12 C7_12 C10_12 108.5(11) . . ?
C7_12 C8_12 H8A_12 109.5 . . ?
C7_12 C8_12 H8B_12 109.5 . . ?
C7_12 C8_12 H8C_12 109.5 . . ?
H8A_12 C8_12 H8B_12 109.5 . . ?
H8A_12 C8_12 H8C_12 109.5 . . ?
H8B_12 C8_12 H8C_12 109.5 . . ?
C7_12 C9_12 H9A_12 109.5 . . ?
C7_12 C9_12 H9B_12 109.5 . . ?
C7_12 C9_12 H9C_12 109.5 . . ?
H9A_12 C9_12 H9B_12 109.5 . . ?
H9A_12 C9_12 H9C_12 109.5 . . ?
H9B_12 C9_12 H9C_12 109.5 . . ?
C7_12 C10_12 H10A_12 109.5 . . ?
C7_12 C10_12 H10B_12 109.5 . . ?
C7_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1_3 C1_3 C2_3 -177.3(10) . . . . ?
Co1 O1_3 C1_3 C6_3 5(2) . . . . ?
Co1 O1_6 C1_6 C2_6 -2(2) . . . . ?
Co1 O1_6 C1_6 C6_6 179.8(11) . . . . ?
Co1 O3_7 C8_7 O4_7 -2(3) 2_666 . . . ?
Co1 O3_7 C8_7 C7_7 176.8(10) 2_666 . . . ?
Co1 O3_8 C8_8 O4_8 5(3) 2_666 . . . ?
Co1 O3_8 C8_8 C7_8 -179.3(9) 2_666 . . . ?
Co2 O2_1 C1_1 O1_1 3(3) . . . . ?
Co2 O2_1 C1_1 C7_1 -173.5(9) . . . . ?
Co2 O1_5 C1_5 C2_5 -12(2) . . . . ?
Co2 O1_5 C1_5 C6_5 166.5(11) . . . . ?
Co2 O1_6 C1_6 C2_6 -174.0(11) . . . . ?
Co2 O1_6 C1_6 C6_6 8(2) . . . . ?
Co2 O4_7 C8_7 O3_7 8(3) 2_666 . . . ?
Co2 O4_7 C8_7 C7_7 -170.7(10) 2_666 . . . ?
Co3 O1_1 C1_1 O2_1 0(3) . . . . ?
Co3 O1_1 C1_1 C7_1 176.2(9) . . . . ?
Co3 O1_2 C1_2 O2_2 7(3) . . . . ?
Co3 O1_2 C1_2 C3_2 -180.0(10) . . . . ?
Co3 O1_4 C1_4 C2_4 -10(2) . . . . ?
Co3 O1_4 C1_4 C6_4 172.3(11) . . . . ?
Co3 O1_5 C1_5 C2_5 -171.5(11) . . . . ?
Co3 O1_5 C1_5 C6_5 7(2) . . . . ?
Co4 O2_2 C1_2 O1_2 -15(2) . . . . ?
Co4 O2_2 C1_2 C3_2 171.9(10) . . . . ?
Co4 O1_3 C1_3 C2_3 -12(2) . . . . ?
Co4 O1_3 C1_3 C6_3 170.5(11) . . . . ?
Co4 O1_4 C1_4 C2_4 -170.0(12) . . . . ?
Co4 O1_4 C1_4 C6_4 12(2) . . . . ?
Co4 O4_8 C8_8 O3_8 -10(3) 2_666 . . . ?
Co4 O4_8 C8_8 C7_8 174.8(10) 2_666 . . . ?
Co5 O3_1 C8_1 O4_1 6(2) . . . . ?
Co5 O3_1 C8_1 C3_1 -177.0(9) . . . . ?
Co5 O3_2 C8_2 O4_2 -2(2) . . . . ?
Co5 O3_2 C8_2 C7_2 178.7(9) . . . . ?
Co5 O1_9 C1_9 C2_9 -166.2(11) . . . . ?
Co5 O1_9 C1_9 C6_9 5(2) . . . . ?
Co5 O1_12 C1_12 C2_12 -8(2) . . . . ?
Co5 O1_12 C1_12 C6_12 173.2(11) . . . . ?
Co8 O4_2 C8_2 O3_2 4(2) . . . . ?
Co8 O4_2 C8_2 C7_2 -175.9(10) . . . . ?
Co8 O2_7 C1_7 O1_7 -2(3) . . . . ?
Co8 O2_7 C1_7 C3_7 178.7(10) . . . . ?
Co8 O1_9 C1_9 C2_9 0(2) . . . . ?
Co8 O1_9 C1_9 C6_9 171.7(11) . . . . ?
Co8 O1_10 C1_10 C2_10 -171.5(11) . . . . ?
Co8 O1_10 C1_10 C6_10 2(2) . . . . ?
Co6 O4_1 C8_1 O3_1 -10(2) . . . . ?
Co6 O4_1 C8_1 C3_1 173.1(9) . . . . ?
Co6 O2_8 C1_8 O1_8 6(2) . . . . ?
Co6 O2_8 C1_8 C3_8 -178.3(9) . . . . ?
Co6 O1_11 C1_11 C2_11 -2(2) . . . . ?
Co6 O1_11 C1_11 C6_11 173.7(11) . . . . ?
Co6 O1_12 C1_12 C2_12 -170.1(11) . . . . ?
Co6 O1_12 C1_12 C6_12 11(2) . . . . ?
Co7 O1_7 C1_7 O2_7 1(3) . . . . ?
Co7 O1_7 C1_7 C3_7 179.5(9) . . . . ?
Co7 O1_8 C1_8 O2_8 -6(2) . . . . ?
Co7 O1_8 C1_8 C3_8 178.1(9) . . . . ?
Co7 O1_10 C1_10 C2_10 -4(2) . . . . ?
Co7 O1_10 C1_10 C6_10 170.1(11) . . . . ?
Co7 O1_11 C1_11 C2_11 -173.8(11) . . . . ?
Co7 O1_11 C1_11 C6_11 2(2) . . . . ?
O1_1 C1_1 C7_1 C2_1 -16(2) . . . . ?
O1_1 C1_1 C7_1 C6_1 165.2(13) . . . . ?
O2_1 C1_1 C7_1 C2_1 161.0(12) . . . . ?
O2_1 C1_1 C7_1 C6_1 -18(2) . . . . ?
O5_1 C5_1 C6_1 C7_1 -174.4(14) . . . . ?
C9_1 O5_1 C5_1 C4_1 33.7(16) . . . . ?
C9_1 O5_1 C5_1 C6_1 -152.0(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C8_1 O3_1 15.9(19) . . . . ?
C2_1 C3_1 C8_1 O4_1 -167.3(11) . . . . ?
C3_1 C2_1 C7_1 C1_1 -179.1(13) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.0 . . . . ?
C3_1 C4_1 C5_1 O5_1 174.2(14) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C3_1 C8_1 O3_1 -163.3(11) . . . . ?
C4_1 C3_1 C8_1 O4_1 13.5(19) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.0 . . . . ?
C5_1 O5_1 C9_1 C10_1 53(2) . . . . ?
C5_1 C6_1 C7_1 C1_1 179.1(13) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.0 . . . . ?
C7_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C7_1 C2_1 C3_1 C8_1 -179.2(13) . . . . ?
C8_1 C3_1 C4_1 C5_1 179.2(13) . . . . ?
O1_2 C1_2 C3_2 C2_2 20(2) . . . . ?
O1_2 C1_2 C3_2 C4_2 -166.0(12) . . . . ?
O2_2 C1_2 C3_2 C2_2 -166.6(12) . . . . ?
O2_2 C1_2 C3_2 C4_2 8(2) . . . . ?
O5_2 C5_2 C6_2 C7_2 -174.9(14) . . . . ?
C9_2 O5_2 C5_2 C4_2 124.5(10) . . . . ?
C9_2 O5_2 C5_2 C6_2 -60.5(13) . . . . ?
C1_2 C3_2 C4_2 C5_2 -174.2(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C7_2 C8_2 O3_2 -14.5(18) . . . . ?
C2_2 C7_2 C8_2 O4_2 165.9(12) . . . . ?
C3_2 C2_2 C7_2 C6_2 0.0 . . . . ?
C3_2 C2_2 C7_2 C8_2 -179.9(13) . . . . ?
C3_2 C4_2 C5_2 O5_2 175.0(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
C5_2 O5_2 C9_2 C10_2 59.6(17) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0 . . . . ?
C5_2 C6_2 C7_2 C8_2 179.9(13) . . . . ?
C6_2 C7_2 C8_2 O3_2 165.6(11) . . . . ?
C6_2 C7_2 C8_2 O4_2 -14.0(19) . . . . ?
C7_2 C2_2 C3_2 C1_2 174.3(13) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.0 . . . . ?
S1_3 C2_6 C3_6 C4_6 -176.5(15) . . . . ?
O1_3 C1_3 C2_3 C3_3 -176.6(13) . . . . ?
O1_3 C1_3 C2_3 S1_4 4(2) . . . . ?
O1_3 C1_3 C6_3 S1_3 1(2) . . . . ?
O1_3 C1_3 C6_3 C5_3 175.7(14) . . . . ?
O2_3 S1_3 O3_3 Co1 -179.9(5) . . . . ?
O2_3 S1_3 C6_3 C1_3 -159.5(12) . . . . ?
O2_3 S1_3 C6_3 C5_3 25.7(14) . . . . ?
O2_3 S1_3 C2_6 C1_6 156.1(13) . . . . ?
O2_3 S1_3 C2_6 C3_6 -25.5(15) . . . . ?
O3_3 S1_3 C6_3 C1_3 -33.6(15) . . . . ?
O3_3 S1_3 C6_3 C5_3 151.7(12) . . . . ?
O3_3 S1_3 C2_6 C1_6 30.1(16) . . . . ?
O3_3 S1_3 C2_6 C3_6 -151.5(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1(3) . . . . ?
C1_3 C2_3 S1_4 O2_4 157.3(13) . . . . ?
C1_3 C2_3 S1_4 O3_4 33.1(16) . . . . ?
C1_3 C2_3 S1_4 C6_4 -84.8(15) . . . . ?
C2_3 C1_3 C6_3 S1_3 -176.3(11) . . . . ?
C2_3 C1_3 C6_3 C5_3 -2(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 1(3) . . . . ?
C2_3 C3_3 C4_3 C7_3 174.4(14) . . . . ?
C2_3 S1_4 O3_4 Co4 -57.7(8) . . . . ?
C2_3 S1_4 C6_4 C1_4 81.2(17) . . . . ?
C2_3 S1_4 C6_4 C5_4 -100.6(13) . . . . ?
C3_3 C2_3 S1_4 O2_4 -22.2(14) . . . . ?
C3_3 C2_3 S1_4 O3_4 -146.4(12) . . . . ?
C3_3 C2_3 S1_4 C6_4 95.7(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2(3) . . . . ?
C3_3 C4_3 C7_3 C12_3 84.7(17) . . . . ?
C3_3 C4_3 C7_3 C9_3 -34.1(19) . . . . ?
C3_3 C4_3 C7_3 C10_3 -157.6(14) . . . . ?
C4_3 C5_3 C6_3 S1_3 177.0(14) . . . . ?
C4_3 C5_3 C6_3 C1_3 2(3) . . . . ?
C5_3 C4_3 C7_3 C12_3 -102.2(17) . . . . ?
C5_3 C4_3 C7_3 C9_3 139.0(16) . . . . ?
C5_3 C4_3 C7_3 C10_3 15(2) . . . . ?
C6_3 S1_3 O3_3 Co1 57.7(8) . . . . ?
C6_3 S1_3 C2_6 C1_6 -89.2(15) . . . . ?
C6_3 S1_3 C2_6 C3_6 89.2(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 1(2) . . . . ?
C6_3 C1_3 C2_3 S1_4 -178.4(12) . . . . ?
C7_3 C4_3 C5_3 C6_3 -175.1(15) . . . . ?
S1_4 C2_3 C3_3 C4_3 179.0(14) . . . . ?
O1_4 C1_4 C2_4 C3_4 176.7(16) . . . . ?
O1_4 C1_4 C2_4 S1_5 2(2) . . . . ?
O1_4 C1_4 C6_4 S1_4 0(3) . . . . ?
O1_4 C1_4 C6_4 C5_4 -177.8(15) . . . . ?
O2_4 S1_4 O3_4 Co4 -178.0(5) . . . . ?
O2_4 S1_4 C6_4 C1_4 -162.9(15) . . . . ?
O2_4 S1_4 C6_4 C5_4 15.2(15) . . . . ?
O3_4 S1_4 C6_4 C1_4 -38.5(18) . . . . ?
O3_4 S1_4 C6_4 C5_4 139.7(12) . . . . ?
C1_4 C2_4 C3_4 C4_4 5(3) . . . . ?
C1_4 C2_4 S1_5 O2_5 159.3(14) . . . . ?
C1_4 C2_4 S1_5 O3_5 31.1(17) . . . . ?
C1_4 C2_4 S1_5 C6_5 -87.9(16) . . . . ?
C2_4 C1_4 C6_4 S1_4 -177.6(13) . . . . ?
C2_4 C1_4 C6_4 C5_4 4(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -2(3) . . . . ?
C2_4 C3_4 C4_4 C7_4 -177.1(16) . . . . ?
C2_4 S1_5 O3_5 Co3 -57.1(10) . . . . ?
C2_4 S1_5 C6_5 C1_5 82.5(16) . . . . ?
C2_4 S1_5 C6_5 C5_5 -93.6(14) . . . . ?
C3_4 C2_4 S1_5 O2_5 -15.5(17) . . . . ?
C3_4 C2_4 S1_5 O3_5 -143.7(14) . . . . ?
C3_4 C2_4 S1_5 C6_5 97.3(16) . . . . ?
C3_4 C4_4 C5_4 C6_4 1(3) . . . . ?
C3_4 C4_4 C7_4 C12_4 71.0(18) . . . . ?
C3_4 C4_4 C7_4 C9_4 -51.4(19) . . . . ?
C3_4 C4_4 C7_4 C10_4 -170.9(15) . . . . ?
C4_4 C5_4 C6_4 S1_4 179.3(14) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2(3) . . . . ?
C5_4 C4_4 C7_4 C12_4 -103.0(18) . . . . ?
C5_4 C4_4 C7_4 C9_4 134.6(17) . . . . ?
C5_4 C4_4 C7_4 C10_4 15(2) . . . . ?
C6_4 S1_4 O3_4 Co4 59.6(8) . . . . ?
C6_4 C1_4 C2_4 C3_4 -6(3) . . . . ?
C6_4 C1_4 C2_4 S1_5 -180.0(13) . . . . ?
C7_4 C4_4 C5_4 C6_4 175.6(15) . . . . ?
S1_5 C2_4 C3_4 C4_4 179.7(15) . . . . ?
O1_5 C1_5 C2_5 C3_5 -178.4(14) . . . . ?
O1_5 C1_5 C2_5 S1_6 -3(3) . . . . ?
O1_5 C1_5 C6_5 S1_5 4(2) . . . . ?
O1_5 C1_5 C6_5 C5_5 179.9(16) . . . . ?
O2_5 S1_5 O3_5 Co3 -179.8(7) . . . . ?
O2_5 S1_5 C6_5 C1_5 -163.5(14) . . . . ?
O2_5 S1_5 C6_5 C5_5 20.4(15) . . . . ?
O3_5 S1_5 C6_5 C1_5 -37.4(16) . . . . ?
O3_5 S1_5 C6_5 C5_5 146.5(13) . . . . ?
C1_5 C2_5 C3_5 C4_5 -7(3) . . . . ?
C1_5 C2_5 S1_6 O2_6 165.9(15) . . . . ?
C1_5 C2_5 S1_6 O3_6 38.9(18) . . . . ?
C1_5 C2_5 S1_6 C6_6 -79.2(17) . . . . ?
C2_5 C1_5 C6_5 S1_5 -177.7(13) . . . . ?
C2_5 C1_5 C6_5 C5_5 -2(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 8(3) . . . . ?
C2_5 C3_5 C4_5 C7_5 -176.7(15) . . . . ?
C2_5 S1_6 O3_6 Co2 -58.9(9) . . . . ?
C2_5 S1_6 C6_6 C1_6 85.7(16) . . . . ?
C2_5 S1_6 C6_6 C5_6 -93.0(14) . . . . ?
C3_5 C2_5 S1_6 O2_6 -18.4(15) . . . . ?
C3_5 C2_5 S1_6 O3_6 -145.4(12) . . . . ?
C3_5 C2_5 S1_6 C6_6 96.5(14) . . . . ?
C3_5 C4_5 C5_5 C6_5 -5(3) . . . . ?
C3_5 C4_5 C7_5 C12_5 106.1(18) . . . . ?
C3_5 C4_5 C7_5 C9_5 -12(2) . . . . ?
C3_5 C4_5 C7_5 C10_5 -135.2(17) . . . . ?
C4_5 C5_5 C6_5 S1_5 178.7(13) . . . . ?
C4_5 C5_5 C6_5 C1_5 3(3) . . . . ?
C5_5 C4_5 C7_5 C12_5 -78.3(15) . . . . ?
C5_5 C4_5 C7_5 C9_5 164.0(13) . . . . ?
C5_5 C4_5 C7_5 C10_5 40.4(17) . . . . ?
C6_5 S1_5 O3_5 Co3 61.1(10) . . . . ?
C6_5 C1_5 C2_5 C3_5 3(2) . . . . ?
C6_5 C1_5 C2_5 S1_6 179.2(13) . . . . ?
C7_5 C4_5 C5_5 C6_5 178.8(14) . . . . ?
S1_6 C2_5 C3_5 C4_5 176.9(16) . . . . ?
O1_6 C1_6 C2_6 S1_3 0(2) . . . . ?
O1_6 C1_6 C2_6 C3_6 -178.0(15) . . . . ?
O1_6 C1_6 C6_6 S1_6 -2(2) . . . . ?
O1_6 C1_6 C6_6 C5_6 176.4(16) . . . . ?
O2_6 S1_6 O3_6 Co2 177.3(6) . . . . ?
O2_6 S1_6 C6_6 C1_6 -156.7(14) . . . . ?
O2_6 S1_6 C6_6 C5_6 24.7(15) . . . . ?
O3_6 S1_6 C6_6 C1_6 -31.6(16) . . . . ?
O3_6 S1_6 C6_6 C5_6 149.8(13) . . . . ?
C1_6 C2_6 C3_6 C4_6 2(3) . . . . ?
C2_6 S1_3 O3_3 Co1 -57.5(9) . . . . ?
C2_6 S1_3 C6_3 C1_3 85.6(14) . . . . ?
C2_6 S1_3 C6_3 C5_3 -89.2(14) . . . . ?
C2_6 C1_6 C6_6 S1_6 179.2(12) . . . . ?
C2_6 C1_6 C6_6 C5_6 -2(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 -3(3) . . . . ?
C2_6 C3_6 C4_6 C7_6 174.8(15) . . . . ?
C3_6 C4_6 C5_6 C6_6 1(3) . . . . ?
C3_6 C4_6 C7_6 C12_6 100.8(17) . . . . ?
C3_6 C4_6 C7_6 C9_6 -18(2) . . . . ?
C3_6 C4_6 C7_6 C10_6 -138.5(17) . . . . ?
C4_6 C5_6 C6_6 S1_6 -179.8(15) . . . . ?
C4_6 C5_6 C6_6 C1_6 1(3) . . . . ?
C5_6 C4_6 C7_6 C12_6 -81.9(18) . . . . ?
C5_6 C4_6 C7_6 C9_6 159.5(16) . . . . ?
C5_6 C4_6 C7_6 C10_6 39(2) . . . . ?
C6_6 S1_6 O3_6 Co2 57.9(9) . . . . ?
C6_6 C1_6 C2_6 S1_3 178.9(12) . . . . ?
C6_6 C1_6 C2_6 C3_6 1(2) . . . . ?
C7_6 C4_6 C5_6 C6_6 -176.5(15) . . . . ?
O1_7 C1_7 C3_7 C2_7 22.7(19) . . . . ?
O1_7 C1_7 C3_7 C4_7 -162.7(12) . . . . ?
O2_7 C1_7 C3_7 C2_7 -158.3(14) . . . . ?
O2_7 C1_7 C3_7 C4_7 16(2) . . . . ?
O5_7 C5_7 C6_7 C7_7 178.9(12) . . . . ?
C9_7 O5_7 C5_7 C4_7 -97.5(14) . . . . ?
C9_7 O5_7 C5_7 C6_7 83.6(15) . . . . ?
C1_7 C3_7 C4_7 C5_7 -174.7(13) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.0 . . . . ?
C2_7 C7_7 C8_7 O3_7 -10(2) . . . . ?
C2_7 C7_7 C8_7 O4_7 168.8(12) . . . . ?
C3_7 C2_7 C7_7 C6_7 0.0 . . . . ?
C3_7 C2_7 C7_7 C8_7 174.6(14) . . . . ?
C3_7 C4_7 C5_7 O5_7 -178.9(13) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.0 . . . . ?
C4_7 C5_7 C6_7 C7_7 0.0 . . . . ?
C5_7 O5_7 C9_7 C10_7 -156.2(14) . . . . ?
C5_7 C6_7 C7_7 C2_7 0.0 . . . . ?
C5_7 C6_7 C7_7 C8_7 -174.5(14) . . . . ?
C6_7 C7_7 C8_7 O3_7 164.5(13) . . . . ?
C6_7 C7_7 C8_7 O4_7 -17(2) . . . . ?
C7_7 C2_7 C3_7 C1_7 174.6(14) . . . . ?
C7_7 C2_7 C3_7 C4_7 0.0 . . . . ?
O1_8 C1_8 C3_8 C2_8 -21.1(18) . . . . ?
O1_8 C1_8 C3_8 C4_8 164.2(11) . . . . ?
O2_8 C1_8 C3_8 C2_8 162.6(12) . . . . ?
O2_8 C1_8 C3_8 C4_8 -12(2) . . . . ?
O5_8 C5_8 C6_8 C7_8 180.0(8) . . . . ?
C1_8 C3_8 C4_8 C5_8 174.7(12) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.0 . . . . ?
C2_8 C7_8 C8_8 O3_8 14(2) . . . . ?
C2_8 C7_8 C8_8 O4_8 -170.1(12) . . . . ?
C3_8 C2_8 C7_8 C6_8 0.0 . . . . ?
C3_8 C2_8 C7_8 C8_8 179.3(13) . . . . ?
C3_8 C4_8 C5_8 O5_8 -180.0(8) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.0 . . . . ?
C4_8 C5_8 C6_8 C7_8 0.0 . . . . ?
C5_8 O5_8 C9_8 C10_8 -150(3) . . . . ?
C5_8 C6_8 C7_8 C2_8 0.0 . . . . ?
C5_8 C6_8 C7_8 C8_8 -179.3(14) . . . . ?
C6_8 C7_8 C8_8 O3_8 -166.7(12) . . . . ?
C6_8 C7_8 C8_8 O4_8 9(2) . . . . ?
C7_8 C2_8 C3_8 C1_8 -174.6(13) . . . . ?
C7_8 C2_8 C3_8 C4_8 0.0 . . . . ?
C9_8 O5_8 C5_8 C4_8 -23(2) . . . . ?
C9_8 O5_8 C5_8 C6_8 157(2) . . . . ?
S1_9 C2_12 C3_12 C4_12 -178.1(14) . . . . ?
O1_9 C1_9 C2_9 C3_9 178.0(15) . . . . ?
O1_9 C1_9 C2_9 S1_10 -12(2) . . . . ?
O1_9 C1_9 C6_9 S1_9 0(2) . . . . ?
O1_9 C1_9 C6_9 C5_9 176.5(15) . . . . ?
O2_9 S1_9 O3_9 Co5 178.5(6) . . . . ?
O2_9 S1_9 C6_9 C1_9 -160.2(12) . . . . ?
O2_9 S1_9 C6_9 C5_9 23.4(15) . . . . ?
O2_9 S1_9 C2_12 C1_12 161.7(14) . . . . ?
O2_9 S1_9 C2_12 C3_12 -19.2(15) . . . . ?
O3_9 S1_9 C6_9 C1_9 -32.6(15) . . . . ?
O3_9 S1_9 C6_9 C5_9 150.9(13) . . . . ?
O3_9 S1_9 C2_12 C1_12 33.9(17) . . . . ?
O3_9 S1_9 C2_12 C3_12 -147.1(12) . . . . ?
C1_9 C2_9 C3_9 C4_9 2(3) . . . . ?
C1_9 C2_9 S1_10 O2_10 168.7(12) . . . . ?
C1_9 C2_9 S1_10 O3_10 41.5(14) . . . . ?
C1_9 C2_9 S1_10 C6_10 -74.7(14) . . . . ?
C2_9 C1_9 C6_9 S1_9 172.7(11) . . . . ?
C2_9 C1_9 C6_9 C5_9 -11(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 -4(3) . . . . ?
C2_9 C3_9 C4_9 C7_9 171.9(17) . . . . ?
C2_9 S1_10 O3_10 Co8 -59.3(8) . . . . ?
C2_9 S1_10 C6_10 C1_10 81.1(16) . . . . ?
C2_9 S1_10 C6_10 C5_10 -90.5(12) . . . . ?
C3_9 C2_9 S1_10 O2_10 -20.7(15) . . . . ?
C3_9 C2_9 S1_10 O3_10 -147.9(13) . . . . ?
C3_9 C2_9 S1_10 C6_10 95.9(14) . . . . ?
C3_9 C4_9 C5_9 C6_9 -2(3) . . . . ?
C3_9 C4_9 C7_9 C12 66(2) . . . . ?
C3_9 C4_9 C7_9 C9_9 -53(2) . . . . ?
C3_9 C4_9 C7_9 C10_9 -169.5(15) . . . . ?
C4_9 C5_9 C6_9 S1_9 -173.3(16) . . . . ?
C4_9 C5_9 C6_9 C1_9 10(3) . . . . ?
C5_9 C4_9 C7_9 C12 -119(2) . . . . ?
C5_9 C4_9 C7_9 C9_9 123(2) . . . . ?
C5_9 C4_9 C7_9 C10_9 6(3) . . . . ?
C6_9 S1_9 O3_9 Co5 56.7(8) . . . . ?
C6_9 S1_9 C2_12 C1_12 -85.4(16) . . . . ?
C6_9 S1_9 C2_12 C3_12 93.6(13) . . . . ?
C6_9 C1_9 C2_9 C3_9 6(2) . . . . ?
C6_9 C1_9 C2_9 S1_10 175.3(11) . . . . ?
C7_9 C4_9 C5_9 C6_9 -178.1(17) . . . . ?
S1_10 C2_9 C3_9 C4_9 -167.9(15) . . . . ?
O1_10 C1_10 C2_10 C3_10 -176.5(14) . . . . ?
O1_10 C1_10 C2_10 S1_11 -2(2) . . . . ?
O1_10 C1_10 C6_10 S1_10 6(2) . . . . ?
O1_10 C1_10 C6_10 C5_10 176.2(15) . . . . ?
O2_10 S1_10 O3_10 Co8 179.9(6) . . . . ?
O2_10 S1_10 C6_10 C1_10 -163.8(14) . . . . ?
O2_10 S1_10 C6_10 C5_10 24.6(13) . . . . ?
O3_10 S1_10 C6_10 C1_10 -35.9(17) . . . . ?
O3_10 S1_10 C6_10 C5_10 152.5(11) . . . . ?
C1_10 C2_10 C3_10 C4_10 -5(3) . . . . ?
C1_10 C2_10 S1_11 O2_11 160.6(14) . . . . ?
C1_10 C2_10 S1_11 O3_11 33.4(16) . . . . ?
C1_10 C2_10 S1_11 C6_11 -84.4(16) . . . . ?
C2_10 C1_10 C6_10 S1_10 -179.9(12) . . . . ?
C2_10 C1_10 C6_10 C5_10 -10(2) . . . . ?
C2_10 C3_10 C4_10 C5_10 1(3) . . . . ?
C2_10 C3_10 C4_10 C7_10 -179.3(15) . . . . ?
C2_10 S1_11 O3_11 Co7 -56.7(8) . . . . ?
C2_10 S1_11 C6_11 C1_11 84.1(16) . . . . ?
C2_10 S1_11 C6_11 C5_11 -94.3(13) . . . . ?
C3_10 C2_10 S1_11 O2_11 -24.7(14) . . . . ?
C3_10 C2_10 S1_11 O3_11 -151.8(11) . . . . ?
C3_10 C2_10 S1_11 C6_11 90.3(13) . . . . ?
C3_10 C4_10 C5_10 C6_10 -1(3) . . . . ?
C3_10 C4_10 C7_10 C12_10 115.3(19) . . . . ?
C3_10 C4_10 C7_10 C9_10 -10(3) . . . . ?
C3_10 C4_10 C7_10 C10_10 -128.6(18) . . . . ?
C4_10 C5_10 C6_10 S1_10 177.3(13) . . . . ?
C4_10 C5_10 C6_10 C1_10 6(3) . . . . ?
C5_10 C4_10 C7_10 C12_10 -65(2) . . . . ?
C5_10 C4_10 C7_10 C9_10 169.6(18) . . . . ?
C5_10 C4_10 C7_10 C10_10 51(2) . . . . ?
C6_10 S1_10 O3_10 Co8 57.1(8) . . . . ?
C6_10 C1_10 C2_10 C3_10 9(2) . . . . ?
C6_10 C1_10 C2_10 S1_11 -176.6(12) . . . . ?
C7_10 C4_10 C5_10 C6_10 179.3(16) . . . . ?
S1_11 C2_10 C3_10 C4_10 179.7(14) . . . . ?
O1_11 C1_11 C2_11 C3_11 -176.4(15) . . . . ?
O1_11 C1_11 C2_11 S1_12 -3(2) . . . . ?
O1_11 C1_11 C6_11 S1_11 2(2) . . . . ?
O1_11 C1_11 C6_11 C5_11 -179.5(15) . . . . ?
O2_11 S1_11 O3_11 Co7 -179.7(6) . . . . ?
O2_11 S1_11 C6_11 C1_11 -160.3(14) . . . . ?
O2_11 S1_11 C6_11 C5_11 21.3(15) . . . . ?
O3_11 S1_11 C6_11 C1_11 -32.7(16) . . . . ?
O3_11 S1_11 C6_11 C5_11 148.9(12) . . . . ?
C1_11 C2_11 C3_11 C4_11 -4(3) . . . . ?
C1_11 C2_11 S1_12 O2_12 161.1(14) . . . . ?
C1_11 C2_11 S1_12 O3_12 33.3(16) . . . . ?
C1_11 C2_11 S1_12 C6_12 -83.5(15) . . . . ?
C2_11 C1_11 C6_11 S1_11 178.0(12) . . . . ?
C2_11 C1_11 C6_11 C5_11 -4(2) . . . . ?
C2_11 C3_11 C4_11 C5_11 -5(3) . . . . ?
C2_11 C3_11 C4_11 C7_11 -174.4(17) . . . . ?
C2_11 S1_12 O3_12 Co6 -58.6(9) . . . . ?
C2_11 S1_12 C6_12 C1_12 85.6(16) . . . . ?
C2_11 S1_12 C6_12 C5_12 -95.1(13) . . . . ?
C3_11 C2_11 S1_12 O2_12 -25.0(14) . . . . ?
C3_11 C2_11 S1_12 O3_12 -152.8(12) . . . . ?
C3_11 C2_11 S1_12 C6_12 90.4(13) . . . . ?
C3_11 C4_11 C5_11 C6_11 9(3) . . . . ?
C3_11 C4_11 C7_11 C12_11 63(2) . . . . ?
C3_11 C4_11 C7_11 C9_11 -48(2) . . . . ?
C3_11 C4_11 C7_11 C10_11 -163.4(17) . . . . ?
C4_11 C5_11 C6_11 S1_11 173.3(14) . . . . ?
C4_11 C5_11 C6_11 C1_11 -5(3) . . . . ?
C5_11 C4_11 C7_11 C12_11 -105(2) . . . . ?
C5_11 C4_11 C7_11 C9_11 143.6(18) . . . . ?
C5_11 C4_11 C7_11 C10_11 28(3) . . . . ?
C6_11 S1_11 O3_11 Co7 57.2(8) . . . . ?
C6_11 C1_11 C2_11 C3_11 8(2) . . . . ?
C6_11 C1_11 C2_11 S1_12 -178.9(12) . . . . ?
C7_11 C4_11 C5_11 C6_11 178.1(17) . . . . ?
S1_12 C2_11 C3_11 C4_11 -177.6(13) . . . . ?
O1_12 C1_12 C2_12 S1_9 1(2) . . . . ?
O1_12 C1_12 C2_12 C3_12 -178.4(15) . . . . ?
O1_12 C1_12 C6_12 S1_12 -2(2) . . . . ?
O1_12 C1_12 C6_12 C5_12 178.4(15) . . . . ?
O2_12 S1_12 O3_12 Co6 179.6(6) . . . . ?
O2_12 S1_12 C6_12 C1_12 -160.8(14) . . . . ?
O2_12 S1_12 C6_12 C5_12 18.6(15) . . . . ?
O3_12 S1_12 C6_12 C1_12 -30.4(17) . . . . ?
O3_12 S1_12 C6_12 C5_12 148.9(12) . . . . ?
C1_12 C2_12 C3_12 C4_12 1(3) . . . . ?
C2_12 S1_9 O3_9 Co5 -58.2(8) . . . . ?
C2_12 S1_9 C6_9 C1_9 85.4(14) . . . . ?
C2_12 S1_9 C6_9 C5_9 -91.1(14) . . . . ?
C2_12 C1_12 C6_12 S1_12 178.6(12) . . . . ?
C2_12 C1_12 C6_12 C5_12 -1(2) . . . . ?
C2_12 C3_12 C4_12 C5_12 -3(3) . . . . ?
C2_12 C3_12 C4_12 C7_12 174.1(16) . . . . ?
C3_12 C4_12 C5_12 C6_12 3(3) . . . . ?
C3_12 C4_12 C7_12 C8_12 119.8(17) . . . . ?
C3_12 C4_12 C7_12 C9_12 -5(2) . . . . ?
C3_12 C4_12 C7_12 C10_12 -125.4(17) . . . . ?
C4_12 C5_12 C6_12 S1_12 179.5(15) . . . . ?
C4_12 C5_12 C6_12 C1_12 -1(3) . . . . ?
C5_12 C4_12 C7_12 C8_12 -64(2) . . . . ?
C5_12 C4_12 C7_12 C9_12 171.8(16) . . . . ?
C5_12 C4_12 C7_12 C10_12 51(2) . . . . ?
C6_12 S1_12 O3_12 Co6 53.6(9) . . . . ?
C6_12 C1_12 C2_12 S1_9 179.7(12) . . . . ?
C6_12 C1_12 C2_12 C3_12 1(3) . . . . ?
C7_12 C4_12 C5_12 C6_12 -174.0(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1673 electrons were 
found in a volume of 5852Å³ in 1 void per unit cell. 
This is consistent with the presence of 
40[C3H7NO] per Asymmetric Unit 
which account for 1600 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.723 -0.682 -0.543 5852.2 1672.9 '40 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT082_eric542a            
;
PROBLEM: High R1 Value ..................................
RESPONSE: This compound consistently deposits as weakly diffracting 
multiple crystals.
;
_vrf_PLAT084_eric542a            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: This compound consistently deposits as weakly diffracting 
multiple crystals.
;
_vrf_PLAT315_eric542a            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C9_1 Check 
RESPONSE: These are the methylene carbon atoms on the propargyl groups 
of which these are the teerminal atoms which could be located, therefore
the H-atoms could not be located or calculated.
;
_vrf_PLAT341_eric542a            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02841 Ang.  
RESPONSE: Low resolution data yields low precision bond metrics.
;
_vrf_PLAT420_eric542a            
;
PROBLEM: D-H Bond Without Acceptor O1
--H1
.
RESPONSE: H bond acceptor is most likely solvent molecule that was 
treated as diffuse contribution.
;
_vrf_PLAT975_eric542a            
;
PROBLEM: Check Calcd Resid. Dens. 0.67Ang From O2
.
RESPONSE: Nothing chemically reasonable can be modeled at that position.
;
_vrf_THETM01_eric542a            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eric535
_database_code_depnum_ccdc_archive 'CCDC 2191129'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H108 O46 Zr12, 4(Cl), 21[C3H7NO]'
_chemical_formula_sum            'C189 H255 Cl4 N21 O67 Zr12'
_chemical_formula_weight         5129.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.889(5)
_cell_length_b                   27.244(5)
_cell_length_c                   29.476(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.802(7)
_cell_angle_gamma                90
_cell_volume                     23189(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      61.40
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.3906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1503 before and 0.1072 after correction.
The Ratio of minimum to maximum transmission is 0.5208.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1190
0.00 0.00 -1.00 0.0480
-1.00 -3.00 0.00 0.0060
1.00 3.00 0.00 0.0140
1.00 0.00 3.00 0.0120
-1.00 0.00 3.00 0.0280
0.00 -1.00 0.00 0.0070
3.00 1.00 -2.00 0.0610

_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96695
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        50.498
_diffrn_reflns_theta_max         50.498
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9563
_reflns_number_total             12112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12112
_refine_ls_number_restraints     1959
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.031
_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)+(0.1378P)²+425.2875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2564
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Shared sites
{C3, C3A}
{C7, C7A}
3. Restrained distances
 C9_5-C10_5
 1.466 with sigma of 0.02
 C10_5-C11_5
 1.174 with sigma of 0.02
 C9_5-C11_5
 2.64 with sigma of 0.02
 C9_3-C10_3 \\sim C9A_3-C10A_3 \\sim C9_5-C10_5
 with sigma of 0.02
 C10A_3-C11A_3 \\sim C10_3-C11_3 \\sim C10_5-C11_5
 with sigma of 0.02
 C9A_3-C11A_3 \\sim C9_3-C11_3 \\sim C9_5-C11_5
 with sigma of 0.02
 O5A_3-C10A_3 \\sim O5_3-C10_3 \\sim O5_5-C10_5
 with sigma of 0.02
 O5_3-C11_3 \\sim O5A_3-C11A_3 \\sim O5_5-C11_5
 with sigma of 0.02
 O5_3-C9_3 \\sim O5A_3-C9A_3 \\sim O5_5-C9_5
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
Uanis(C4_3) = Uanis(C4A_3)
Uanis(C5_3) = Uanis(C5A_3)
Uanis(C6_3) = Uanis(C6A_3)
Uanis(O5_3) = Uanis(O5A_3)
Uanis(C9_3) = Uanis(C9A_3)
Uanis(C2_3) = Uanis(C2A_3)
Uanis(C7_3) = Uanis(C7A_3)
Uanis(C3_3) = Uanis(C3A_3)
Uanis(C10_3) = Uanis(C10A_3)
Uanis(C11_3) = Uanis(C11A_3)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(O5)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(C10)=Sof(C11)=Sof(H11)=1-FVAR(1)
 Sof(O5A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(C11A)=Sof(H11A)=
 FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C9(H9a,H9b), C9A(H9Aa,H9Ab), C9(H9a,H9b)
7.b Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), C1(H1a), C2(H2a), C3(H3a), C4(H4), C5(H5), C6(H6),
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C2(H2), C4(H4), C6(H6), C2(H2), C4(H4), C6(H6), C2A(H2A), C4A(H4A),
 C6A(H6A), O1(H1), O2(H2), O3(H3), C1(H1a), C2(H2a), C3(H3a), C4(H4), C5(H5),
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C2(H2), C4(H4), C6(H6)
7.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2A(C3A,C4A,C5A,C6A,C7A)
7.d :
 C11(H11), C11(H11), C11A(H11A), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Zr1_1 Zr 0.65687(3) 0.71801(4) 0.45578(3) 0.0542(3) Uani 1 1 d . . . . .
Zr2_1 Zr 0.69555(4) 0.73284(5) 0.35053(3) 0.0584(4) Uani 1 1 d . . . . .
Zr3_1 Zr 0.71362(3) 0.62694(4) 0.40512(3) 0.0562(3) Uani 1 1 d . . . . .
O1_1 O 0.6977(3) 0.7658(3) 0.4155(3) 0.0578(17) Uani 1 1 d . . . . .
H1_1 H 0.713168 0.795129 0.424734 0.069 Uiso 1 1 calc R U . . .
O2_1 O 0.7481(3) 0.6824(3) 0.3695(3) 0.0610(18) Uani 1 1 d . . . . .
H2_1 H 0.780178 0.684261 0.363361 0.073 Uiso 1 1 calc R U . . .
O3_1 O 0.7126(2) 0.6679(3) 0.4663(2) 0.0569(16) Uani 1 1 d . . . . .
H3_1 H 0.732443 0.664614 0.492439 0.068 Uiso 1 1 calc R U . . .
O4_1 O 0.6666(2) 0.6836(3) 0.3936(2) 0.0536(14) Uani 1 1 d . . . . .
C1_1 C 0.6878(5) 0.7603(6) 0.5275(4) 0.0781(18) Uani 1 1 d . U . . .
H1A_1 H 0.720400 0.763712 0.531344 0.094 Uiso 1 1 calc R U . . .
C2_1 C 0.6609(5) 0.7215(6) 0.5426(5) 0.0780(18) Uani 1 1 d . U . . .
H2A_1 H 0.671961 0.693474 0.558725 0.094 Uiso 1 1 calc R U . . .
C3_1 C 0.6140(5) 0.7313(6) 0.5297(4) 0.0780(18) Uani 1 1 d . U . . .
H3A_1 H 0.588404 0.710576 0.535403 0.094 Uiso 1 1 calc R U . . .
C4_1 C 0.6118(5) 0.7748(6) 0.5079(5) 0.0785(18) Uani 1 1 d . U . . .
H4_1 H 0.584793 0.790562 0.495867 0.094 Uiso 1 1 calc R U . . .
C5_1 C 0.6584(5) 0.7923(6) 0.5065(5) 0.0786(18) Uani 1 1 d . U . . .
H5_1 H 0.667503 0.822130 0.492676 0.094 Uiso 1 1 calc R U . . .
C6_1 C 0.7307(5) 0.8180(7) 0.3348(6) 0.092(2) Uani 1 1 d . U . . .
H6_1 H 0.732395 0.840929 0.359129 0.110 Uiso 1 1 calc R U . . .
C7_1 C 0.6939(6) 0.8129(7) 0.3006(5) 0.091(2) Uani 1 1 d . U . . .
H7_1 H 0.667256 0.833206 0.297974 0.110 Uiso 1 1 calc R U . . .
C8_1 C 0.7032(6) 0.7755(6) 0.2733(6) 0.091(2) Uani 1 1 d . U . . .
H8_1 H 0.683742 0.764306 0.248848 0.110 Uiso 1 1 calc R U . . .
C9_1 C 0.7488(5) 0.7538(7) 0.2871(5) 0.091(2) Uani 1 1 d . U . . .
H9_1 H 0.764102 0.727060 0.273454 0.110 Uiso 1 1 calc R U . . .
C10_1 C 0.7640(6) 0.7812(6) 0.3243(6) 0.092(2) Uani 1 1 d . U . . .
H10_1 H 0.792573 0.776173 0.340499 0.110 Uiso 1 1 calc R U . . .
C11_1 C 0.7836(5) 0.5892(6) 0.4487(6) 0.0828(19) Uani 1 1 d . U . . .
H11_1 H 0.796981 0.606914 0.473618 0.099 Uiso 1 1 calc R U . . .
C12_1 C 0.7959(5) 0.5911(6) 0.4019(5) 0.0835(19) Uani 1 1 d . U . . .
H12_1 H 0.819631 0.610694 0.389623 0.100 Uiso 1 1 calc R U . . .
C13_1 C 0.7660(5) 0.5583(6) 0.3773(6) 0.0835(19) Uani 1 1 d . U . . .
H13_1 H 0.766122 0.552408 0.345505 0.100 Uiso 1 1 calc R U . . .
C14_1 C 0.7374(5) 0.5369(6) 0.4072(5) 0.0832(19) Uani 1 1 d . U . . .
H14_1 H 0.714168 0.513212 0.399952 0.100 Uiso 1 1 calc R U . . .
C15_1 C 0.7476(5) 0.5553(6) 0.4492(6) 0.0824(19) Uani 1 1 d . U . . .
H15_1 H 0.731906 0.546137 0.475720 0.099 Uiso 1 1 calc R U . . .
O1_2 O 0.6136(3) 0.6538(3) 0.4642(3) 0.0577(12) Uani 1 1 d . U . . .
O2_2 O 0.6493(3) 0.5914(3) 0.4291(3) 0.0585(12) Uani 1 1 d . U . . .
O3_2 O 0.4523(3) 0.6486(3) 0.4949(3) 0.0590(12) Uani 1 1 d . U . . .
O4_2 O 0.4085(3) 0.5845(3) 0.4739(3) 0.0584(12) Uani 1 1 d . U . . .
O5_2 O 0.5225(3) 0.4585(4) 0.4261(3) 0.0760(13) Uani 1 1 d . U . . .
C1_2 C 0.6137(4) 0.6118(5) 0.4470(4) 0.0585(11) Uani 1 1 d . U . . .
C2_2 C 0.5310(4) 0.6060(5) 0.4632(4) 0.0591(11) Uani 1 1 d . U . . .
H2_2 H 0.532811 0.639381 0.472543 0.071 Uiso 1 1 calc R U . . .
C3_2 C 0.5701(4) 0.5823(5) 0.4484(4) 0.0595(11) Uani 1 1 d . U . . .
C4_2 C 0.5689(4) 0.5335(5) 0.4346(4) 0.0634(12) Uani 1 1 d . U . . .
H4_2 H 0.595914 0.517999 0.423999 0.076 Uiso 1 1 calc R U . . .
C5_2 C 0.5275(4) 0.5077(5) 0.4367(4) 0.0675(11) Uani 1 1 d . U . . .
C6_2 C 0.4872(4) 0.5310(5) 0.4512(4) 0.0636(12) Uani 1 1 d . U . . .
H6_2 H 0.458936 0.513196 0.451985 0.076 Uiso 1 1 calc R U . . .
C7_2 C 0.4884(4) 0.5805(5) 0.4644(4) 0.0602(11) Uani 1 1 d . U . . .
C8_2 C 0.4465(4) 0.6058(5) 0.4780(4) 0.0590(11) Uani 1 1 d . U . . .
C9_2 C 0.5565(5) 0.4326(6) 0.4066(5) 0.0832(15) Uani 1 1 d . U . . .
H9A_2 H 0.547187 0.397722 0.403747 0.100 Uiso 1 1 calc R U . . .
H9B_2 H 0.585138 0.434240 0.425861 0.100 Uiso 1 1 calc R U . . .
C10_2 C 0.5650(6) 0.4519(6) 0.3633(6) 0.0886(18) Uani 1 1 d . U . . .
C11_2 C 0.5712(6) 0.4739(7) 0.3268(6) 0.099(3) Uani 1 1 d . U . . .
H11_2 H 0.575837 0.490686 0.299094 0.119 Uiso 1 1 calc R U . . .
O1_3 O 0.5984(3) 0.7465(4) 0.4161(3) 0.0724(12) Uani 1 1 d . U . . .
O2_3 O 0.6223(3) 0.7543(4) 0.3446(3) 0.0739(12) Uani 1 1 d . U . . .
O3_3 O 0.4366(3) 0.7454(4) 0.4491(3) 0.0730(12) Uani 1 1 d . U . . .
O4_3 O 0.3829(3) 0.7516(4) 0.3938(3) 0.0725(12) Uani 1 1 d . U . . .
O5_3 O 0.4768(6) 0.8179(8) 0.2637(6) 0.0822(10) Uani 0.450(6) 1 d D U P A -1
O5A_3 O 0.4803(5) 0.6949(7) 0.2558(5) 0.0822(10) Uani 0.550(6) 1 d D U P A -2
C1_3 C 0.5910(5) 0.7496(6) 0.3719(5) 0.0752(8) Uani 1 1 d . U . . .
C2_3 C 0.5069(4) 0.7412(6) 0.3857(4) 0.0772(6) Uani 0.450(6) 1 d G U P A -1
H2_3 H 0.513813 0.722883 0.412451 0.093 Uiso 0.450(6) 1 calc R U P A -1
C3_3 C 0.5422(3) 0.7545(5) 0.3571(4) 0.0773(6) Uani 0.450(6) 1 d G U P A -1
C4_3 C 0.5320(4) 0.7812(7) 0.3179(4) 0.0781(6) Uani 0.450(6) 1 d G U P A -1
H4_3 H 0.556136 0.790317 0.298419 0.094 Uiso 0.450(6) 1 calc R U P A -1
C5_3 C 0.4866(5) 0.7947(8) 0.3072(5) 0.0794(7) Uani 0.450(6) 1 d G U P A -1
C6_3 C 0.4513(3) 0.7814(7) 0.3358(5) 0.0780(6) Uani 0.450(6) 1 d G U P A -1
H6_3 H 0.420201 0.790649 0.328487 0.094 Uiso 0.450(6) 1 calc R U P A -1
C7_3 C 0.4614(3) 0.7547(5) 0.3750(4) 0.0772(6) Uani 0.450(6) 1 d G U P A -1
C2A_3 C 0.5061(7) 0.7537(10) 0.3880(5) 0.0772(6) Uani 0.550(6) 1 d G U P A -2
H2A_3 H 0.513894 0.752483 0.419574 0.093 Uiso 0.550(6) 1 calc R U P A -2
C3A_3 C 0.5422(3) 0.7545(5) 0.3571(4) 0.0773(6) Uani 0.550(6) 1 d G U P A -2
C4A_3 C 0.5313(5) 0.7248(9) 0.3157(6) 0.0781(6) Uani 0.550(6) 1 d G U P A -2
H4A_3 H 0.555616 0.711249 0.298723 0.094 Uiso 0.550(6) 1 calc R U P A -2
C5A_3 C 0.4854(5) 0.7169(7) 0.3018(5) 0.0794(7) Uani 0.550(6) 1 d G U P A -2
C6A_3 C 0.4499(4) 0.7274(9) 0.3311(6) 0.0780(6) Uani 0.550(6) 1 d G U P A -2
H6A_3 H 0.419018 0.717750 0.323727 0.094 Uiso 0.550(6) 1 calc R U P A -2
C7A_3 C 0.4614(3) 0.7547(5) 0.3750(4) 0.0772(6) Uani 0.550(6) 1 d G U P A -2
C8_3 C 0.4235(5) 0.7489(6) 0.4084(5) 0.0749(8) Uani 1 1 d . U . . .
C9_3 C 0.4255(8) 0.8358(12) 0.2554(10) 0.0840(12) Uani 0.450(6) 1 d D U P A -1
H9A_3 H 0.405660 0.809200 0.242705 0.101 Uiso 0.450(6) 1 calc R U P A -1
H9B_3 H 0.412068 0.847928 0.283852 0.101 Uiso 0.450(6) 1 calc R U P A -1
C9A_3 C 0.4296(7) 0.6793(11) 0.2443(7) 0.0840(12) Uani 0.550(6) 1 d D U P A -2
H9AA_3 H 0.418046 0.656013 0.267105 0.101 Uiso 0.550(6) 1 calc R U P A -2
H9AB_3 H 0.408762 0.708176 0.242569 0.101 Uiso 0.550(6) 1 calc R U P A -2
C10_3 C 0.4310(9) 0.8775(11) 0.2211(9) 0.0852(14) Uani 0.450(6) 1 d D U P A -1
C10A_3 C 0.4333(8) 0.6549(10) 0.1982(7) 0.0852(14) Uani 0.550(6) 1 d D U P A -2
C11_3 C 0.4318(10) 0.8952(12) 0.1826(9) 0.0872(19) Uani 0.450(6) 1 d D U P A -1
H11_3 H 0.432447 0.908859 0.152964 0.105 Uiso 0.450(6) 1 calc R U P A -1
C11A_3 C 0.4359(8) 0.6240(10) 0.1690(8) 0.0872(19) Uani 0.550(6) 1 d D U P A -2
H11A_3 H 0.438030 0.599742 0.146084 0.105 Uiso 0.550(6) 1 calc R U P A -2
Zr1_4 Zr 0.32049(4) 0.72208(4) 0.42338(3) 0.0542(3) Uani 1 1 d . . . . .
Zr2_4 Zr 0.40235(4) 0.70921(4) 0.50547(4) 0.0561(3) Uani 1 1 d . . . . .
Zr3_4 Zr 0.33688(3) 0.61340(4) 0.47411(3) 0.0535(3) Uani 1 1 d . . . . .
O1_4 O 0.3440(3) 0.7531(3) 0.4860(3) 0.0596(17) Uani 1 1 d . . . . .
H1_4 H 0.331490 0.780266 0.501694 0.072 Uiso 1 1 calc R U . . .
O2_4 O 0.3589(3) 0.6544(3) 0.5318(3) 0.0596(17) Uani 1 1 d . . . . .
H2_4 H 0.351124 0.649386 0.562561 0.072 Uiso 1 1 calc R U . . .
O3_4 O 0.2852(3) 0.6654(3) 0.4567(3) 0.0602(17) Uani 1 1 d . . . . .
H3_4 H 0.253091 0.663664 0.462572 0.072 Uiso 1 1 calc R U . . .
O4_4 O 0.3707(3) 0.6742(3) 0.4502(2) 0.0560(14) Uani 1 1 d . . . . .
C1_4 C 0.2501(5) 0.7781(5) 0.4332(5) 0.0747(17) Uani 1 1 d . U . . .
H1A_4 H 0.237090 0.781441 0.462235 0.090 Uiso 1 1 calc R U . . .
C2_4 C 0.2371(5) 0.7427(6) 0.3999(5) 0.0744(17) Uani 1 1 d . U . . .
H2A_4 H 0.214992 0.717113 0.402985 0.089 Uiso 1 1 calc R U . . .
C3_4 C 0.2642(5) 0.7531(6) 0.3602(5) 0.0750(18) Uani 1 1 d . U . . .
H3A_4 H 0.262779 0.736250 0.331929 0.090 Uiso 1 1 calc R U . . .
C4_4 C 0.2916(5) 0.7914(6) 0.3716(5) 0.0750(17) Uani 1 1 d . U . . .
H4_4 H 0.312938 0.805944 0.351768 0.090 Uiso 1 1 calc R U . . .
C5_4 C 0.2850(5) 0.8072(6) 0.4163(5) 0.0751(17) Uani 1 1 d . U . . .
H5_4 H 0.301269 0.832810 0.431803 0.090 Uiso 1 1 calc R U . . .
C6_4 C 0.3977(6) 0.7530(6) 0.5804(5) 0.086(2) Uani 1 1 d . U . . .
H6_4 H 0.367773 0.757884 0.592137 0.103 Uiso 1 1 calc R U . . .
C7_4 C 0.4217(5) 0.7873(7) 0.5512(5) 0.086(2) Uani 1 1 d . U . . .
H7_4 H 0.411113 0.818252 0.540245 0.104 Uiso 1 1 calc R U . . .
C8_4 C 0.4648(6) 0.7634(6) 0.5428(5) 0.086(2) Uani 1 1 d . U . . .
H8_4 H 0.488177 0.775805 0.523988 0.104 Uiso 1 1 calc R U . . .
C9_4 C 0.4671(6) 0.7203(6) 0.5660(5) 0.087(2) Uani 1 1 d . U . . .
H9_4 H 0.493125 0.699016 0.566767 0.104 Uiso 1 1 calc R U . . .
C10_4 C 0.4261(6) 0.7116(7) 0.5885(5) 0.086(2) Uani 1 1 d . U . . .
H10_4 H 0.418724 0.683356 0.605728 0.104 Uiso 1 1 calc R U . . .
C11_4 C 0.2773(5) 0.5758(6) 0.5241(5) 0.0731(17) Uani 1 1 d . U . . .
H11_4 H 0.259853 0.597461 0.542141 0.088 Uiso 1 1 calc R U . . .
C12_4 C 0.3202(5) 0.5537(5) 0.5373(5) 0.0733(17) Uani 1 1 d . U . . .
H12_4 H 0.336645 0.557868 0.565436 0.088 Uiso 1 1 calc R U . . .
C13_4 C 0.3338(5) 0.5243(6) 0.5006(5) 0.0730(17) Uani 1 1 d . U . . .
H13_4 H 0.361084 0.504894 0.499506 0.088 Uiso 1 1 calc R U . . .
C14_4 C 0.2997(5) 0.5288(5) 0.4660(5) 0.0734(17) Uani 1 1 d . U . . .
H14_4 H 0.299962 0.512845 0.437344 0.088 Uiso 1 1 calc R U . . .
C15_4 C 0.2654(5) 0.5605(5) 0.4805(5) 0.0734(17) Uani 1 1 d . U . . .
H15_4 H 0.238445 0.569931 0.463372 0.088 Uiso 1 1 calc R U . . .
O1_5 O 0.3237(3) 0.6692(4) 0.3672(3) 0.0717(14) Uani 1 1 d . U . . .
O2_5 O 0.3344(3) 0.5957(4) 0.4013(3) 0.0721(14) Uani 1 1 d . U . . .
O3_5 O 0.3236(3) 0.6764(4) 0.1997(3) 0.0749(15) Uani 1 1 d . U . . .
O4_5 O 0.3139(3) 0.6052(4) 0.1620(3) 0.0753(15) Uani 1 1 d . U . . .
O5_5 O 0.3549(4) 0.4760(5) 0.2715(4) 0.1108(16) Uani 1 1 d D U . . .
C1_5 C 0.3313(5) 0.6225(6) 0.3667(5) 0.0748(12) Uani 1 1 d . U . . .
C2_5 C 0.3290(5) 0.6249(6) 0.2818(5) 0.0814(13) Uani 1 1 d . U . . .
H2_5 H 0.324805 0.659419 0.283364 0.098 Uiso 1 1 calc R U . . .
C3_5 C 0.3330(5) 0.5990(6) 0.3220(5) 0.0820(12) Uani 1 1 d . U . . .
C4_5 C 0.3408(6) 0.5501(6) 0.3202(5) 0.0905(14) Uani 1 1 d . U . . .
H4_5 H 0.345976 0.531808 0.347370 0.109 Uiso 1 1 calc R U . . .
C5_5 C 0.3410(6) 0.5260(7) 0.2769(6) 0.0979(14) Uani 1 1 d . U . . .
C6_5 C 0.3371(6) 0.5528(6) 0.2377(5) 0.0910(14) Uani 1 1 d . U . . .
H6_5 H 0.338742 0.537074 0.209024 0.109 Uiso 1 1 calc R U . . .
C7_5 C 0.3308(5) 0.6040(6) 0.2406(5) 0.0829(13) Uani 1 1 d . U . . .
C8_5 C 0.3227(5) 0.6317(6) 0.1979(5) 0.0773(13) Uani 1 1 d . U . . .
C9_5 C 0.3625(5) 0.4446(7) 0.3159(6) 0.1188(18) Uani 1 1 d D U . . .
H9A_5 H 0.376696 0.412518 0.309062 0.143 Uiso 1 1 calc R U . . .
H9B_5 H 0.382583 0.462164 0.338406 0.143 Uiso 1 1 calc R U . . .
C10_5 C 0.3147(6) 0.4381(8) 0.3332(6) 0.124(2) Uani 1 1 d D U . . .
C11_5 C 0.2742(6) 0.4379(8) 0.3437(7) 0.134(3) Uani 1 1 d D U . . .
H11_5 H 0.242652 0.437820 0.351844 0.160 Uiso 1 1 calc R U . . .
Cl1_6 Cl 0.75767(14) 0.63575(15) 0.55670(12) 0.0847(11) Uani 1 1 d . . . . .
Cl2_6 Cl 0.31830(12) 0.84859(15) 0.53155(14) 0.0847(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1_1 O1_1 2.141(8) . ?
Zr1_1 O3_1 2.125(8) . ?
Zr1_1 O4_1 2.085(7) . ?
Zr1_1 C1_1 2.546(14) . ?
Zr1_1 C2_1 2.560(13) . ?
Zr1_1 C4_1 2.563(14) . ?
Zr1_1 C5_1 2.515(15) . ?
Zr1_1 O1_2 2.170(8) . ?
Zr1_1 O1_3 2.169(9) . ?
Zr2_1 O1_1 2.116(8) . ?
Zr2_1 O2_1 2.111(8) . ?
Zr2_1 O4_1 2.045(8) . ?
Zr2_1 C6_1 2.581(16) . ?
Zr2_1 C8_1 2.571(15) . ?
Zr2_1 C9_1 2.522(13) . ?
Zr2_1 C10_1 2.518(14) . ?
Zr2_1 O2_3 2.197(8) . ?
Zr2_1 O3_5 2.195(10) 2_655 ?
Zr3_1 O2_1 2.108(8) . ?
Zr3_1 O3_1 2.123(8) . ?
Zr3_1 O4_1 2.076(8) . ?
Zr3_1 C12_1 2.574(13) . ?
Zr3_1 C13_1 2.557(15) . ?
Zr3_1 C14_1 2.547(16) . ?
Zr3_1 C15_1 2.525(15) . ?
Zr3_1 O2_2 2.230(8) . ?
Zr3_1 O4_5 2.189(9) 2_655 ?
O1_1 H1_1 0.9500 . ?
O2_1 H2_1 0.9500 . ?
O3_1 H3_1 0.9500 . ?
C1_1 H1A_1 0.9500 . ?
C1_1 C2_1 1.39(2) . ?
C1_1 C5_1 1.35(2) . ?
C2_1 H2A_1 0.9500 . ?
C2_1 C3_1 1.42(2) . ?
C3_1 H3A_1 0.9500 . ?
C3_1 C4_1 1.35(2) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.43(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.45(2) . ?
C6_1 C10_1 1.43(2) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.33(2) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.49(2) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.38(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.44(2) . ?
C11_1 C15_1 1.39(2) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.43(2) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.36(2) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.36(2) . ?
C15_1 H15_1 0.9500 . ?
O1_2 C1_2 1.250(15) . ?
O2_2 C1_2 1.296(14) . ?
O3_2 C8_2 1.276(15) . ?
O3_2 Zr2_4 2.222(8) . ?
O4_2 C8_2 1.243(14) . ?
O4_2 Zr3_4 2.214(8) . ?
O5_2 C5_2 1.383(16) . ?
O5_2 C9_2 1.353(16) . ?
C1_2 C3_2 1.497(18) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.384(17) . ?
C2_2 C7_2 1.416(17) . ?
C3_2 C4_2 1.389(18) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.388(18) . ?
C5_2 C6_2 1.406(17) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.404(18) . ?
C7_2 C8_2 1.461(17) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C9_2 C10_2 1.41(2) . ?
C10_2 C11_2 1.25(2) . ?
C11_2 H11_2 0.9500 . ?
O1_3 C1_3 1.315(15) . ?
O2_3 C1_3 1.237(14) . ?
O3_3 C8_3 1.251(15) . ?
O3_3 Zr2_4 2.194(8) . ?
O4_3 C8_3 1.239(15) . ?
O4_3 Zr1_4 2.181(8) . ?
O5_3 C5_3 1.449(19) . ?
O5_3 C9_3 1.57(2) . ?
O5A_3 C5A_3 1.49(2) . ?
O5A_3 C9A_3 1.553(19) . ?
C1_3 C3_3 1.469(16) . ?
C1_3 C3A_3 1.469(16) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.3900 . ?
C7_3 C8_3 1.504(15) . ?
C2A_3 H2A_3 0.9500 . ?
C2A_3 C3A_3 1.40(2) . ?
C2A_3 C7A_3 1.34(2) . ?
C3A_3 C4A_3 1.49(2) . ?
C4A_3 H4A_3 0.9500 . ?
C4A_3 C5A_3 1.3900 . ?
C5A_3 C6A_3 1.3900 . ?
C6A_3 H6A_3 0.9500 . ?
C6A_3 C7A_3 1.52(2) . ?
C7A_3 C8_3 1.504(15) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C9_3 C10_3 1.53(2) . ?
C9A_3 H9AA_3 0.9900 . ?
C9A_3 H9AB_3 0.9900 . ?
C9A_3 C10A_3 1.520(18) . ?
C10_3 C11_3 1.233(19) . ?
C10A_3 C11A_3 1.206(19) . ?
C11_3 H11_3 0.9500 . ?
C11A_3 H11A_3 0.9500 . ?
Zr1_4 O1_4 2.123(8) . ?
Zr1_4 O3_4 2.110(8) . ?
Zr1_4 O4_4 2.087(8) . ?
Zr1_4 C1_4 2.567(14) . ?
Zr1_4 C2_4 2.549(13) . ?
Zr1_4 C4_4 2.551(14) . ?
Zr1_4 C5_4 2.542(14) . ?
Zr1_4 O1_5 2.198(9) . ?
Zr2_4 O1_4 2.130(8) . ?
Zr2_4 O2_4 2.113(8) . ?
Zr2_4 O4_4 2.075(8) . ?
Zr2_4 C6_4 2.519(14) . ?
Zr2_4 C8_4 2.554(15) . ?
Zr2_4 C9_4 2.562(14) . ?
Zr2_4 C10_4 2.520(14) . ?
Zr3_4 O2_4 2.118(8) . ?
Zr3_4 O3_4 2.110(8) . ?
Zr3_4 O4_4 2.059(8) . ?
Zr3_4 C11_4 2.517(13) . ?
Zr3_4 C12_4 2.530(13) . ?
Zr3_4 C14_4 2.551(15) . ?
Zr3_4 C15_4 2.530(13) . ?
Zr3_4 O2_5 2.198(8) . ?
O1_4 H1_4 0.9500 . ?
O2_4 H2_4 0.9500 . ?
O3_4 H3_4 0.9500 . ?
C1_4 H1A_4 0.9500 . ?
C1_4 C2_4 1.42(2) . ?
C1_4 C5_4 1.39(2) . ?
C2_4 H2A_4 0.9500 . ?
C2_4 C3_4 1.458(19) . ?
C3_4 H3A_4 0.9500 . ?
C3_4 C4_4 1.35(2) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.40(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C6_4 C7_4 1.46(2) . ?
C6_4 C10_4 1.41(2) . ?
C7_4 H7_4 0.9500 . ?
C7_4 C8_4 1.43(2) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.36(2) . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.40(2) . ?
C10_4 H10_4 0.9500 . ?
C11_4 H11_4 0.9500 . ?
C11_4 C12_4 1.421(19) . ?
C11_4 C15_4 1.386(19) . ?
C12_4 H12_4 0.9500 . ?
C12_4 C13_4 1.41(2) . ?
C13_4 H13_4 0.9500 . ?
C13_4 C14_4 1.400(19) . ?
C14_4 H14_4 0.9500 . ?
C14_4 C15_4 1.391(19) . ?
C15_4 H15_4 0.9500 . ?
O1_5 C1_5 1.292(17) . ?
O2_5 C1_5 1.256(16) . ?
O3_5 C8_5 1.219(17) . ?
O4_5 C8_5 1.299(17) . ?
O5_5 C5_5 1.43(2) . ?
O5_5 C9_5 1.574(17) . ?
C1_5 C3_5 1.47(2) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.38(2) . ?
C2_5 C7_5 1.34(2) . ?
C3_5 C4_5 1.35(2) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.44(2) . ?
C5_5 C6_5 1.37(2) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.41(2) . ?
C7_5 C8_5 1.48(2) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C9_5 C10_5 1.498(13) . ?
C10_5 C11_5 1.218(13) . ?
C11_5 H11_5 0.9500 . ?

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_1 Zr1_1 C1_1 90.0(4) . . ?
O1_1 Zr1_1 C2_1 121.5(4) . . ?
O1_1 Zr1_1 C4_1 105.3(4) . . ?
O1_1 Zr1_1 C5_1 80.8(4) . . ?
O1_1 Zr1_1 O1_2 152.1(3) . . ?
O1_1 Zr1_1 O1_3 85.2(3) . . ?
O3_1 Zr1_1 O1_1 92.5(3) . . ?
O3_1 Zr1_1 C1_1 85.7(4) . . ?
O3_1 Zr1_1 C2_1 82.4(4) . . ?
O3_1 Zr1_1 C4_1 134.1(4) . . ?
O3_1 Zr1_1 C5_1 115.5(4) . . ?
O3_1 Zr1_1 O1_2 84.4(3) . . ?
O3_1 Zr1_1 O1_3 151.9(3) . . ?
O4_1 Zr1_1 O1_1 72.2(3) . . ?
O4_1 Zr1_1 O3_1 73.6(3) . . ?
O4_1 Zr1_1 C1_1 151.7(4) . . ?
O4_1 Zr1_1 C2_1 153.1(4) . . ?
O4_1 Zr1_1 C4_1 152.0(4) . . ?
O4_1 Zr1_1 C5_1 152.1(4) . . ?
O4_1 Zr1_1 O1_2 80.3(3) . . ?
O4_1 Zr1_1 O1_3 79.1(3) . . ?
C1_1 Zr1_1 C2_1 31.7(5) . . ?
C1_1 Zr1_1 C4_1 53.2(5) . . ?
C2_1 Zr1_1 C4_1 52.2(5) . . ?
C5_1 Zr1_1 C1_1 31.0(5) . . ?
C5_1 Zr1_1 C2_1 51.4(5) . . ?
C5_1 Zr1_1 C4_1 32.7(5) . . ?
O1_2 Zr1_1 C1_1 117.3(4) . . ?
O1_2 Zr1_1 C2_1 85.6(4) . . ?
O1_2 Zr1_1 C4_1 96.5(4) . . ?
O1_2 Zr1_1 C5_1 125.5(4) . . ?
O1_3 Zr1_1 C1_1 122.2(5) . . ?
O1_3 Zr1_1 C2_1 122.4(4) . . ?
O1_3 Zr1_1 C4_1 72.9(4) . . ?
O1_3 Zr1_1 C5_1 91.8(5) . . ?
O1_3 Zr1_1 O1_2 84.7(3) . . ?
O1_1 Zr2_1 C6_1 77.3(4) . . ?
O1_1 Zr2_1 C8_1 127.5(5) . . ?
O1_1 Zr2_1 C9_1 125.0(5) . . ?
O1_1 Zr2_1 C10_1 93.2(5) . . ?
O1_1 Zr2_1 O2_3 87.7(3) . . ?
O1_1 Zr2_1 O3_5 155.3(3) . 2_655 ?
O2_1 Zr2_1 O1_1 92.1(3) . . ?
O2_1 Zr2_1 C6_1 110.4(4) . . ?
O2_1 Zr2_1 C8_1 116.6(4) . . ?
O2_1 Zr2_1 C9_1 83.9(4) . . ?
O2_1 Zr2_1 C10_1 81.7(5) . . ?
O2_1 Zr2_1 O2_3 151.3(3) . . ?
O2_1 Zr2_1 O3_5 83.5(4) . 2_655 ?
O4_1 Zr2_1 O1_1 73.6(3) . . ?
O4_1 Zr2_1 O2_1 73.3(3) . . ?
O4_1 Zr2_1 C6_1 150.8(4) . . ?
O4_1 Zr2_1 C8_1 153.5(5) . . ?
O4_1 Zr2_1 C9_1 151.6(5) . . ?
O4_1 Zr2_1 C10_1 151.0(5) . . ?
O4_1 Zr2_1 O2_3 79.2(3) . . ?
O4_1 Zr2_1 O3_5 81.9(3) . 2_655 ?
C8_1 Zr2_1 C6_1 52.4(6) . . ?
C9_1 Zr2_1 C6_1 53.9(6) . . ?
C9_1 Zr2_1 C8_1 34.0(5) . . ?
C10_1 Zr2_1 C6_1 32.6(5) . . ?
C10_1 Zr2_1 C8_1 53.3(6) . . ?
C10_1 Zr2_1 C9_1 31.9(5) . . ?
O2_3 Zr2_1 C6_1 97.5(5) . . ?
O2_3 Zr2_1 C8_1 85.3(4) . . ?
O2_3 Zr2_1 C9_1 119.2(4) . . ?
O2_3 Zr2_1 C10_1 126.9(5) . . ?
O3_5 Zr2_1 C6_1 127.0(5) 2_655 . ?
O3_5 Zr2_1 C8_1 75.3(5) 2_655 . ?
O3_5 Zr2_1 C9_1 78.8(5) 2_655 . ?
O3_5 Zr2_1 C10_1 110.1(5) 2_655 . ?
O3_5 Zr2_1 O2_3 84.8(4) 2_655 . ?
O2_1 Zr3_1 O3_1 93.8(3) . . ?
O2_1 Zr3_1 C12_1 78.6(4) . . ?
O2_1 Zr3_1 C13_1 94.0(4) . . ?
O2_1 Zr3_1 C14_1 124.8(4) . . ?
O2_1 Zr3_1 C15_1 128.9(4) . . ?
O2_1 Zr3_1 O2_2 151.7(3) . . ?
O2_1 Zr3_1 O4_5 84.7(3) . 2_655 ?
O3_1 Zr3_1 C12_1 105.6(4) . . ?
O3_1 Zr3_1 C13_1 133.0(4) . . ?
O3_1 Zr3_1 C14_1 119.8(4) . . ?
O3_1 Zr3_1 C15_1 89.1(4) . . ?
O3_1 Zr3_1 O2_2 85.7(3) . . ?
O3_1 Zr3_1 O4_5 153.6(3) . 2_655 ?
O4_1 Zr3_1 O2_1 72.7(3) . . ?
O4_1 Zr3_1 O3_1 73.8(3) . . ?
O4_1 Zr3_1 C12_1 151.1(4) . . ?
O4_1 Zr3_1 C13_1 151.9(4) . . ?
O4_1 Zr3_1 C14_1 153.4(4) . . ?
O4_1 Zr3_1 C15_1 154.1(4) . . ?
O4_1 Zr3_1 O2_2 80.0(3) . . ?
O4_1 Zr3_1 O4_5 80.6(3) . 2_655 ?
C13_1 Zr3_1 C12_1 32.3(5) . . ?
C14_1 Zr3_1 C12_1 52.2(5) . . ?
C14_1 Zr3_1 C13_1 30.9(4) . . ?
C15_1 Zr3_1 C12_1 51.8(5) . . ?
C15_1 Zr3_1 C13_1 51.4(5) . . ?
C15_1 Zr3_1 C14_1 31.1(5) . . ?
O2_2 Zr3_1 C12_1 128.8(4) . . ?
O2_2 Zr3_1 C13_1 107.0(4) . . ?
O2_2 Zr3_1 C14_1 78.5(4) . . ?
O2_2 Zr3_1 C15_1 79.4(4) . . ?
O4_5 Zr3_1 C12_1 100.0(4) 2_655 . ?
O4_5 Zr3_1 C13_1 73.4(5) 2_655 . ?
O4_5 Zr3_1 C14_1 81.4(5) 2_655 . ?
O4_5 Zr3_1 C15_1 112.3(5) 2_655 . ?
O4_5 Zr3_1 O2_2 83.5(3) 2_655 . ?
Zr1_1 O1_1 H1_1 128.0 . . ?
Zr2_1 O1_1 Zr1_1 104.0(4) . . ?
Zr2_1 O1_1 H1_1 128.0 . . ?
Zr2_1 O2_1 H2_1 127.7 . . ?
Zr3_1 O2_1 Zr2_1 104.5(3) . . ?
Zr3_1 O2_1 H2_1 127.7 . . ?
Zr1_1 O3_1 H3_1 127.9 . . ?
Zr3_1 O3_1 Zr1_1 104.1(3) . . ?
Zr3_1 O3_1 H3_1 127.9 . . ?
Zr2_1 O4_1 Zr1_1 108.6(4) . . ?
Zr2_1 O4_1 Zr3_1 108.1(3) . . ?
Zr3_1 O4_1 Zr1_1 107.3(3) . . ?
Zr1_1 C1_1 H1A_1 117.5 . . ?
C2_1 C1_1 Zr1_1 74.7(8) . . ?
C2_1 C1_1 H1A_1 126.7 . . ?
C5_1 C1_1 Zr1_1 73.2(9) . . ?
C5_1 C1_1 H1A_1 126.7 . . ?
C5_1 C1_1 C2_1 106.7(15) . . ?
Zr1_1 C2_1 H2A_1 118.3 . . ?
C1_1 C2_1 Zr1_1 73.6(8) . . ?
C1_1 C2_1 H2A_1 126.0 . . ?
C1_1 C2_1 C3_1 108.0(15) . . ?
C3_1 C2_1 Zr1_1 74.1(8) . . ?
C3_1 C2_1 H2A_1 126.0 . . ?
Zr1_1 C3_1 H3A_1 117.9 . . ?
C2_1 C3_1 Zr1_1 73.8(8) . . ?
C2_1 C3_1 H3A_1 125.6 . . ?
C4_1 C3_1 Zr1_1 74.7(8) . . ?
C4_1 C3_1 C2_1 108.8(15) . . ?
C4_1 C3_1 H3A_1 125.6 . . ?
Zr1_1 C4_1 H4_1 118.5 . . ?
C3_1 C4_1 Zr1_1 74.8(9) . . ?
C3_1 C4_1 H4_1 127.0 . . ?
C3_1 C4_1 C5_1 106.0(15) . . ?
C5_1 C4_1 Zr1_1 71.8(8) . . ?
C5_1 C4_1 H4_1 127.0 . . ?
Zr1_1 C5_1 H5_1 115.8 . . ?
C1_1 C5_1 Zr1_1 75.8(9) . . ?
C1_1 C5_1 C4_1 110.4(15) . . ?
C1_1 C5_1 H5_1 124.8 . . ?
C4_1 C5_1 Zr1_1 75.5(8) . . ?
C4_1 C5_1 H5_1 124.8 . . ?
Zr2_1 C6_1 H6_1 117.8 . . ?
C7_1 C6_1 Zr2_1 75.8(9) . . ?
C7_1 C6_1 H6_1 127.3 . . ?
C10_1 C6_1 Zr2_1 71.3(9) . . ?
C10_1 C6_1 H6_1 127.3 . . ?
C10_1 C6_1 C7_1 105.3(17) . . ?
Zr2_1 C7_1 H7_1 121.9 . . ?
C6_1 C7_1 Zr2_1 71.9(9) . . ?
C6_1 C7_1 H7_1 125.1 . . ?
C8_1 C7_1 Zr2_1 72.7(10) . . ?
C8_1 C7_1 C6_1 109.7(17) . . ?
C8_1 C7_1 H7_1 125.1 . . ?
Zr2_1 C8_1 H8_1 117.5 . . ?
C7_1 C8_1 Zr2_1 77.7(10) . . ?
C7_1 C8_1 H8_1 125.3 . . ?
C7_1 C8_1 C9_1 109.3(17) . . ?
C9_1 C8_1 Zr2_1 71.2(8) . . ?
C9_1 C8_1 H8_1 125.3 . . ?
Zr2_1 C9_1 H9_1 116.3 . . ?
C8_1 C9_1 Zr2_1 74.8(8) . . ?
C8_1 C9_1 H9_1 127.4 . . ?
C10_1 C9_1 Zr2_1 73.9(8) . . ?
C10_1 C9_1 C8_1 105.1(17) . . ?
C10_1 C9_1 H9_1 127.4 . . ?
Zr2_1 C10_1 H10_1 116.7 . . ?
C6_1 C10_1 Zr2_1 76.1(8) . . ?
C6_1 C10_1 H10_1 124.8 . . ?
C9_1 C10_1 Zr2_1 74.2(9) . . ?
C9_1 C10_1 C6_1 110.5(17) . . ?
C9_1 C10_1 H10_1 124.8 . . ?
Zr3_1 C11_1 H11_1 118.4 . . ?
C12_1 C11_1 Zr3_1 73.7(8) . . ?
C12_1 C11_1 H11_1 128.1 . . ?
C15_1 C11_1 Zr3_1 72.1(9) . . ?
C15_1 C11_1 H11_1 128.1 . . ?
C15_1 C11_1 C12_1 103.9(15) . . ?
Zr3_1 C12_1 H12_1 118.6 . . ?
C11_1 C12_1 Zr3_1 73.9(8) . . ?
C11_1 C12_1 H12_1 126.2 . . ?
C13_1 C12_1 Zr3_1 73.2(8) . . ?
C13_1 C12_1 C11_1 107.6(14) . . ?
C13_1 C12_1 H12_1 126.2 . . ?
Zr3_1 C13_1 H13_1 117.4 . . ?
C12_1 C13_1 Zr3_1 74.5(9) . . ?
C12_1 C13_1 H13_1 126.0 . . ?
C14_1 C13_1 Zr3_1 74.1(9) . . ?
C14_1 C13_1 C12_1 108.0(15) . . ?
C14_1 C13_1 H13_1 126.0 . . ?
Zr3_1 C14_1 H14_1 117.5 . . ?
C13_1 C14_1 Zr3_1 75.0(9) . . ?
C13_1 C14_1 H14_1 125.9 . . ?
C13_1 C14_1 C15_1 108.3(16) . . ?
C15_1 C14_1 Zr3_1 73.6(10) . . ?
C15_1 C14_1 H14_1 125.9 . . ?
Zr3_1 C15_1 H15_1 116.1 . . ?
C11_1 C15_1 Zr3_1 76.2(9) . . ?
C11_1 C15_1 H15_1 123.9 . . ?
C14_1 C15_1 Zr3_1 75.3(9) . . ?
C14_1 C15_1 C11_1 112.2(15) . . ?
C14_1 C15_1 H15_1 123.9 . . ?
C1_2 O1_2 Zr1_1 133.0(7) . . ?
C1_2 O2_2 Zr3_1 128.5(8) . . ?
C8_2 O3_2 Zr2_4 131.0(8) . . ?
C8_2 O4_2 Zr3_4 131.0(8) . . ?
C9_2 O5_2 C5_2 122.0(11) . . ?
O1_2 C1_2 O2_2 124.7(11) . . ?
O1_2 C1_2 C3_2 117.9(11) . . ?
O2_2 C1_2 C3_2 117.3(12) . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C3_2 C2_2 C7_2 119.7(13) . . ?
C7_2 C2_2 H2_2 120.1 . . ?
C2_2 C3_2 C1_2 116.9(12) . . ?
C2_2 C3_2 C4_2 121.8(12) . . ?
C4_2 C3_2 C1_2 121.4(11) . . ?
C3_2 C4_2 H4_2 120.5 . . ?
C5_2 C4_2 C3_2 119.0(12) . . ?
C5_2 C4_2 H4_2 120.5 . . ?
O5_2 C5_2 C4_2 124.4(12) . . ?
O5_2 C5_2 C6_2 115.1(12) . . ?
C4_2 C5_2 C6_2 120.5(13) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C7_2 C6_2 C5_2 120.2(12) . . ?
C7_2 C6_2 H6_2 119.9 . . ?
C2_2 C7_2 C8_2 120.3(12) . . ?
C6_2 C7_2 C2_2 118.7(11) . . ?
C6_2 C7_2 C8_2 121.0(12) . . ?
O3_2 C8_2 C7_2 116.0(11) . . ?
O4_2 C8_2 O3_2 124.7(11) . . ?
O4_2 C8_2 C7_2 119.3(12) . . ?
O5_2 C9_2 H9A_2 109.7 . . ?
O5_2 C9_2 H9B_2 109.7 . . ?
O5_2 C9_2 C10_2 109.9(14) . . ?
H9A_2 C9_2 H9B_2 108.2 . . ?
C10_2 C9_2 H9A_2 109.7 . . ?
C10_2 C9_2 H9B_2 109.7 . . ?
C11_2 C10_2 C9_2 173.0(18) . . ?
C10_2 C11_2 H11_2 180.0 . . ?
C1_3 O1_3 Zr1_1 131.0(8) . . ?
C1_3 O2_3 Zr2_1 130.0(9) . . ?
C8_3 O3_3 Zr2_4 129.1(9) . . ?
C8_3 O4_3 Zr1_4 128.7(8) . . ?
C5_3 O5_3 C9_3 115.3(15) . . ?
C5A_3 O5A_3 C9A_3 112.0(13) . . ?
O1_3 C1_3 C3_3 115.1(11) . . ?
O1_3 C1_3 C3A_3 115.1(11) . . ?
O2_3 C1_3 O1_3 123.5(12) . . ?
O2_3 C1_3 C3_3 120.8(12) . . ?
O2_3 C1_3 C3A_3 120.8(12) . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C7_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C1_3 120.8(9) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C4_3 C3_3 C1_3 118.0(9) . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 O5_3 118.1(11) . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C6_3 C5_3 O5_3 121.6(11) . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C7_3 C6_3 C5_3 120.0 . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C2_3 C7_3 C8_3 121.8(9) . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C6_3 C7_3 C8_3 117.4(9) . . ?
C3A_3 C2A_3 H2A_3 118.6 . . ?
C3A_3 C2A_3 C7A_3 122.8(14) . . ?
C7A_3 C2A_3 H2A_3 118.6 . . ?
C2A_3 C3A_3 C1_3 122.0(13) . . ?
C2A_3 C3A_3 C4A_3 112.4(13) . . ?
C4A_3 C3A_3 C1_3 111.7(11) . . ?
C3A_3 C4A_3 H4A_3 120.0 . . ?
C5A_3 C4A_3 C3A_3 120.0(8) . . ?
C5A_3 C4A_3 H4A_3 120.0 . . ?
C4A_3 C5A_3 O5A_3 113.4(12) . . ?
C6A_3 C5A_3 O5A_3 126.6(12) . . ?
C6A_3 C5A_3 C4A_3 120.0 . . ?
C5A_3 C6A_3 H6A_3 120.5 . . ?
C5A_3 C6A_3 C7A_3 118.9(8) . . ?
C7A_3 C6A_3 H6A_3 120.5 . . ?
C2A_3 C7A_3 C8_3 121.8(13) . . ?
C6A_3 C7A_3 C2A_3 114.8(13) . . ?
C6A_3 C7A_3 C8_3 111.2(11) . . ?
O3_3 C8_3 C7_3 115.6(11) . . ?
O3_3 C8_3 C7A_3 115.6(11) . . ?
O4_3 C8_3 O3_3 126.3(12) . . ?
O4_3 C8_3 C7_3 117.9(12) . . ?
O4_3 C8_3 C7A_3 117.9(12) . . ?
O5_3 C9_3 H9A_3 111.3 . . ?
O5_3 C9_3 H9B_3 111.3 . . ?
H9A_3 C9_3 H9B_3 109.2 . . ?
C10_3 C9_3 O5_3 102.4(14) . . ?
C10_3 C9_3 H9A_3 111.3 . . ?
C10_3 C9_3 H9B_3 111.3 . . ?
O5A_3 C9A_3 H9AA_3 111.2 . . ?
O5A_3 C9A_3 H9AB_3 111.2 . . ?
H9AA_3 C9A_3 H9AB_3 109.1 . . ?
C10A_3 C9A_3 O5A_3 102.8(13) . . ?
C10A_3 C9A_3 H9AA_3 111.2 . . ?
C10A_3 C9A_3 H9AB_3 111.2 . . ?
C11_3 C10_3 C9_3 154(3) . . ?
C11A_3 C10A_3 C9A_3 162(3) . . ?
C10_3 C11_3 H11_3 180.0 . . ?
C10A_3 C11A_3 H11A_3 180.0 . . ?
O4_3 Zr1_4 C1_4 119.6(4) . . ?
O4_3 Zr1_4 C2_4 126.7(4) . . ?
O4_3 Zr1_4 C4_4 75.4(4) . . ?
O4_3 Zr1_4 C5_4 88.1(4) . . ?
O4_3 Zr1_4 O1_5 83.4(4) . . ?
O1_4 Zr1_4 O4_3 87.4(3) . . ?
O1_4 Zr1_4 C1_4 84.2(4) . . ?
O1_4 Zr1_4 C2_4 115.0(4) . . ?
O1_4 Zr1_4 C4_4 108.4(4) . . ?
O1_4 Zr1_4 C5_4 80.0(4) . . ?
O1_4 Zr1_4 O1_5 153.6(3) . . ?
O3_4 Zr1_4 O4_3 150.9(3) . . ?
O3_4 Zr1_4 O1_4 91.9(3) . . ?
O3_4 Zr1_4 C1_4 89.2(4) . . ?
O3_4 Zr1_4 C2_4 79.7(4) . . ?
O3_4 Zr1_4 C4_4 131.8(4) . . ?
O3_4 Zr1_4 C5_4 120.5(4) . . ?
O3_4 Zr1_4 O1_5 84.5(3) . . ?
O4_4 Zr1_4 O4_3 79.0(3) . . ?
O4_4 Zr1_4 O1_4 73.7(3) . . ?
O4_4 Zr1_4 O3_4 72.9(3) . . ?
O4_4 Zr1_4 C1_4 150.8(4) . . ?
O4_4 Zr1_4 C2_4 151.6(4) . . ?
O4_4 Zr1_4 C4_4 154.1(4) . . ?
O4_4 Zr1_4 C5_4 151.0(4) . . ?
O4_4 Zr1_4 O1_5 80.3(3) . . ?
C2_4 Zr1_4 C1_4 32.2(5) . . ?
C2_4 Zr1_4 C4_4 52.1(5) . . ?
C4_4 Zr1_4 C1_4 51.8(5) . . ?
C5_4 Zr1_4 C1_4 31.5(4) . . ?
C5_4 Zr1_4 C2_4 53.2(5) . . ?
C5_4 Zr1_4 C4_4 32.0(4) . . ?
O1_5 Zr1_4 C1_4 121.8(4) . . ?
O1_5 Zr1_4 C2_4 90.1(4) . . ?
O1_5 Zr1_4 C4_4 93.1(4) . . ?
O1_5 Zr1_4 C5_4 124.2(4) . . ?
O3_2 Zr2_4 C6_4 121.9(4) . . ?
O3_2 Zr2_4 C8_4 92.1(4) . . ?
O3_2 Zr2_4 C9_4 73.9(4) . . ?
O3_2 Zr2_4 C10_4 89.9(4) . . ?
O3_3 Zr2_4 O3_2 85.2(3) . . ?
O3_3 Zr2_4 C6_4 119.3(5) . . ?
O3_3 Zr2_4 C8_4 74.8(5) . . ?
O3_3 Zr2_4 C9_4 97.9(5) . . ?
O3_3 Zr2_4 C10_4 127.5(5) . . ?
O1_4 Zr2_4 O3_2 153.0(3) . . ?
O1_4 Zr2_4 O3_3 85.2(3) . . ?
O1_4 Zr2_4 C6_4 84.6(4) . . ?
O1_4 Zr2_4 C8_4 109.5(5) . . ?
O1_4 Zr2_4 C9_4 132.4(5) . . ?
O1_4 Zr2_4 C10_4 115.8(4) . . ?
O2_4 Zr2_4 O3_2 85.5(3) . . ?
O2_4 Zr2_4 O3_3 152.0(3) . . ?
O2_4 Zr2_4 O1_4 91.3(3) . . ?
O2_4 Zr2_4 C6_4 87.9(5) . . ?
O2_4 Zr2_4 C8_4 132.0(5) . . ?
O2_4 Zr2_4 C9_4 104.8(5) . . ?
O2_4 Zr2_4 C10_4 78.9(5) . . ?
O4_4 Zr2_4 O3_2 79.7(3) . . ?
O4_4 Zr2_4 O3_3 79.0(3) . . ?
O4_4 Zr2_4 O1_4 73.8(3) . . ?
O4_4 Zr2_4 O2_4 73.3(3) . . ?
O4_4 Zr2_4 C6_4 150.7(4) . . ?
O4_4 Zr2_4 C8_4 153.1(4) . . ?
O4_4 Zr2_4 C9_4 153.5(4) . . ?
O4_4 Zr2_4 C10_4 150.9(5) . . ?
C6_4 Zr2_4 C8_4 53.4(5) . . ?
C6_4 Zr2_4 C9_4 52.5(5) . . ?
C6_4 Zr2_4 C10_4 32.5(5) . . ?
C8_4 Zr2_4 C9_4 30.8(5) . . ?
C10_4 Zr2_4 C8_4 53.1(6) . . ?
C10_4 Zr2_4 C9_4 31.9(5) . . ?
O4_2 Zr3_4 C11_4 120.9(4) . . ?
O4_2 Zr3_4 C12_4 88.5(4) . . ?
O4_2 Zr3_4 C14_4 94.0(4) . . ?
O4_2 Zr3_4 C15_4 124.2(4) . . ?
O2_4 Zr3_4 O4_2 86.1(3) . . ?
O2_4 Zr3_4 C11_4 86.5(4) . . ?
O2_4 Zr3_4 C12_4 78.9(4) . . ?
O2_4 Zr3_4 C14_4 131.9(4) . . ?
O2_4 Zr3_4 C15_4 117.9(4) . . ?
O2_4 Zr3_4 O2_5 154.2(3) . . ?
O3_4 Zr3_4 O4_2 153.2(3) . . ?
O3_4 Zr3_4 O2_4 91.9(3) . . ?
O3_4 Zr3_4 C11_4 85.7(4) . . ?
O3_4 Zr3_4 C12_4 117.5(4) . . ?
O3_4 Zr3_4 C14_4 106.9(4) . . ?
O3_4 Zr3_4 C15_4 80.1(4) . . ?
O3_4 Zr3_4 O2_5 84.8(3) . . ?
O4_4 Zr3_4 O4_2 80.3(3) . . ?
O4_4 Zr3_4 O2_4 73.5(3) . . ?
O4_4 Zr3_4 O3_4 73.5(3) . . ?
O4_4 Zr3_4 C11_4 150.2(4) . . ?
O4_4 Zr3_4 C12_4 150.8(4) . . ?
O4_4 Zr3_4 C14_4 153.9(4) . . ?
O4_4 Zr3_4 C15_4 151.7(4) . . ?
O4_4 Zr3_4 O2_5 81.0(3) . . ?
C11_4 Zr3_4 C12_4 32.7(4) . . ?
C11_4 Zr3_4 C14_4 52.7(5) . . ?
C11_4 Zr3_4 C15_4 31.9(4) . . ?
C12_4 Zr3_4 C14_4 53.0(5) . . ?
C15_4 Zr3_4 C12_4 53.4(5) . . ?
C15_4 Zr3_4 C14_4 31.8(4) . . ?
O2_5 Zr3_4 O4_2 85.5(3) . . ?
O2_5 Zr3_4 C11_4 118.7(4) . . ?
O2_5 Zr3_4 C12_4 125.1(4) . . ?
O2_5 Zr3_4 C14_4 73.1(4) . . ?
O2_5 Zr3_4 C15_4 86.8(4) . . ?
Zr1_4 O1_4 Zr2_4 103.8(4) . . ?
Zr1_4 O1_4 H1_4 128.1 . . ?
Zr2_4 O1_4 H1_4 128.1 . . ?
Zr2_4 O2_4 Zr3_4 104.1(3) . . ?
Zr2_4 O2_4 H2_4 127.9 . . ?
Zr3_4 O2_4 H2_4 127.9 . . ?
Zr1_4 O3_4 H3_4 127.6 . . ?
Zr3_4 O3_4 Zr1_4 104.8(3) . . ?
Zr3_4 O3_4 H3_4 127.6 . . ?
Zr2_4 O4_4 Zr1_4 107.1(4) . . ?
Zr3_4 O4_4 Zr1_4 107.5(3) . . ?
Zr3_4 O4_4 Zr2_4 107.6(3) . . ?
Zr1_4 C1_4 H1A_4 119.7 . . ?
C2_4 C1_4 Zr1_4 73.2(8) . . ?
C2_4 C1_4 H1A_4 125.7 . . ?
C5_4 C1_4 Zr1_4 73.2(8) . . ?
C5_4 C1_4 H1A_4 125.7 . . ?
C5_4 C1_4 C2_4 108.7(14) . . ?
Zr1_4 C2_4 H2A_4 116.4 . . ?
C1_4 C2_4 Zr1_4 74.6(8) . . ?
C1_4 C2_4 H2A_4 126.7 . . ?
C1_4 C2_4 C3_4 106.6(14) . . ?
C3_4 C2_4 Zr1_4 74.5(8) . . ?
C3_4 C2_4 H2A_4 126.7 . . ?
Zr1_4 C3_4 H3A_4 119.0 . . ?
C2_4 C3_4 Zr1_4 72.4(8) . . ?
C2_4 C3_4 H3A_4 127.0 . . ?
C4_4 C3_4 Zr1_4 73.7(8) . . ?
C4_4 C3_4 C2_4 106.0(14) . . ?
C4_4 C3_4 H3A_4 127.0 . . ?
Zr1_4 C4_4 H4_4 118.1 . . ?
C3_4 C4_4 Zr1_4 75.8(9) . . ?
C3_4 C4_4 H4_4 123.9 . . ?
C3_4 C4_4 C5_4 112.2(14) . . ?
C5_4 C4_4 Zr1_4 73.6(8) . . ?
C5_4 C4_4 H4_4 123.9 . . ?
Zr1_4 C5_4 H5_4 116.0 . . ?
C1_4 C5_4 Zr1_4 75.2(8) . . ?
C1_4 C5_4 C4_4 106.4(15) . . ?
C1_4 C5_4 H5_4 126.8 . . ?
C4_4 C5_4 Zr1_4 74.4(8) . . ?
C4_4 C5_4 H5_4 126.8 . . ?
Zr2_4 C6_4 H6_4 117.3 . . ?
C7_4 C6_4 Zr2_4 75.3(8) . . ?
C7_4 C6_4 H6_4 125.5 . . ?
C10_4 C6_4 Zr2_4 73.8(9) . . ?
C10_4 C6_4 H6_4 125.5 . . ?
C10_4 C6_4 C7_4 109.1(16) . . ?
Zr2_4 C7_4 H7_4 119.7 . . ?
C6_4 C7_4 Zr2_4 71.4(9) . . ?
C6_4 C7_4 H7_4 128.0 . . ?
C8_4 C7_4 Zr2_4 73.1(9) . . ?
C8_4 C7_4 C6_4 104.0(16) . . ?
C8_4 C7_4 H7_4 128.0 . . ?
Zr2_4 C8_4 H8_4 117.3 . . ?
C7_4 C8_4 Zr2_4 74.4(9) . . ?
C7_4 C8_4 H8_4 125.2 . . ?
C9_4 C8_4 Zr2_4 74.9(9) . . ?
C9_4 C8_4 C7_4 109.6(17) . . ?
C9_4 C8_4 H8_4 125.2 . . ?
Zr2_4 C9_4 H9_4 120.3 . . ?
C8_4 C9_4 Zr2_4 74.3(9) . . ?
C8_4 C9_4 H9_4 124.5 . . ?
C8_4 C9_4 C10_4 110.9(17) . . ?
C10_4 C9_4 Zr2_4 72.4(9) . . ?
C10_4 C9_4 H9_4 124.5 . . ?
Zr2_4 C10_4 H10_4 116.2 . . ?
C6_4 C10_4 Zr2_4 73.7(8) . . ?
C6_4 C10_4 H10_4 126.8 . . ?
C9_4 C10_4 Zr2_4 75.7(9) . . ?
C9_4 C10_4 C6_4 106.3(17) . . ?
C9_4 C10_4 H10_4 126.8 . . ?
Zr3_4 C11_4 H11_4 117.4 . . ?
C12_4 C11_4 Zr3_4 74.1(7) . . ?
C12_4 C11_4 H11_4 125.8 . . ?
C15_4 C11_4 Zr3_4 74.6(8) . . ?
C15_4 C11_4 H11_4 125.8 . . ?
C15_4 C11_4 C12_4 108.3(14) . . ?
Zr3_4 C12_4 H12_4 117.7 . . ?
C11_4 C12_4 Zr3_4 73.2(7) . . ?
C11_4 C12_4 H12_4 126.5 . . ?
C13_4 C12_4 Zr3_4 74.8(8) . . ?
C13_4 C12_4 C11_4 107.0(13) . . ?
C13_4 C12_4 H12_4 126.5 . . ?
Zr3_4 C13_4 H13_4 118.8 . . ?
C12_4 C13_4 Zr3_4 73.0(8) . . ?
C12_4 C13_4 H13_4 126.2 . . ?
C14_4 C13_4 Zr3_4 74.0(8) . . ?
C14_4 C13_4 C12_4 107.6(13) . . ?
C14_4 C13_4 H13_4 126.2 . . ?
Zr3_4 C14_4 H14_4 118.8 . . ?
C13_4 C14_4 Zr3_4 74.2(9) . . ?
C13_4 C14_4 H14_4 125.6 . . ?
C15_4 C14_4 Zr3_4 73.3(9) . . ?
C15_4 C14_4 C13_4 108.9(14) . . ?
C15_4 C14_4 H14_4 125.6 . . ?
Zr3_4 C15_4 H15_4 117.6 . . ?
C11_4 C15_4 Zr3_4 73.5(8) . . ?
C11_4 C15_4 C14_4 108.2(13) . . ?
C11_4 C15_4 H15_4 125.9 . . ?
C14_4 C15_4 Zr3_4 74.9(8) . . ?
C14_4 C15_4 H15_4 125.9 . . ?
C1_5 O1_5 Zr1_4 131.7(8) . . ?
C1_5 O2_5 Zr3_4 131.6(10) . . ?
C8_5 O3_5 Zr2_1 131.7(10) . 2_655 ?
C8_5 O4_5 Zr3_1 130.0(10) . 2_655 ?
C5_5 O5_5 C9_5 117.2(12) . . ?
O1_5 C1_5 C3_5 116.7(13) . . ?
O2_5 C1_5 O1_5 124.9(13) . . ?
O2_5 C1_5 C3_5 118.2(14) . . ?
C3_5 C2_5 H2_5 118.1 . . ?
C7_5 C2_5 H2_5 118.1 . . ?
C7_5 C2_5 C3_5 123.8(16) . . ?
C2_5 C3_5 C1_5 123.0(15) . . ?
C4_5 C3_5 C1_5 118.4(14) . . ?
C4_5 C3_5 C2_5 118.6(14) . . ?
C3_5 C4_5 H4_5 120.3 . . ?
C3_5 C4_5 C5_5 119.3(16) . . ?
C5_5 C4_5 H4_5 120.3 . . ?
O5_5 C5_5 C4_5 122.9(15) . . ?
C6_5 C5_5 O5_5 115.4(14) . . ?
C6_5 C5_5 C4_5 120.4(17) . . ?
C5_5 C6_5 H6_5 120.5 . . ?
C5_5 C6_5 C7_5 118.9(15) . . ?
C7_5 C6_5 H6_5 120.5 . . ?
C2_5 C7_5 C6_5 118.8(15) . . ?
C2_5 C7_5 C8_5 122.9(16) . . ?
C6_5 C7_5 C8_5 118.1(14) . . ?
O3_5 C8_5 O4_5 126.4(14) . . ?
O3_5 C8_5 C7_5 117.9(14) . . ?
O4_5 C8_5 C7_5 115.6(15) . . ?
O5_5 C9_5 H9A_5 111.0 . . ?
O5_5 C9_5 H9B_5 111.0 . . ?
H9A_5 C9_5 H9B_5 109.0 . . ?
C10_5 C9_5 O5_5 104.0(12) . . ?
C10_5 C9_5 H9A_5 111.0 . . ?
C10_5 C9_5 H9B_5 111.0 . . ?
C11_5 C10_5 C9_5 171(2) . . ?
C10_5 C11_5 H11_5 180.0 . . ?

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
_geom_hbond_publ_flag
O1_1 H1_1 Cl1_6 0.95 2.13 3.075(9) 174.8 7_666 yes
O1_4 H1_4 Cl2_6 0.95 2.10 3.030(9) 166.3 . yes

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
Zr1_1 C1_1 C2_1 C3_1 -66.6(9) . . . . ?
Zr1_1 C1_1 C5_1 C4_1 68.3(10) . . . . ?
Zr1_1 C2_1 C3_1 C4_1 -67.1(10) . . . . ?
Zr1_1 C3_1 C4_1 C5_1 -65.5(9) . . . . ?
Zr1_1 C4_1 C5_1 C1_1 -68.5(10) . . . . ?
Zr1_1 O1_2 C1_2 O2_2 22.1(19) . . . . ?
Zr1_1 O1_2 C1_2 C3_2 -159.8(8) . . . . ?
Zr1_1 O1_3 C1_3 O2_3 -29(2) . . . . ?
Zr1_1 O1_3 C1_3 C3_3 159.2(10) . . . . ?
Zr1_1 O1_3 C1_3 C3A_3 159.2(10) . . . . ?
Zr2_1 C6_1 C7_1 C8_1 -63.3(11) . . . . ?
Zr2_1 C6_1 C10_1 C9_1 67.0(10) . . . . ?
Zr2_1 C7_1 C8_1 C9_1 -64.8(10) . . . . ?
Zr2_1 C8_1 C9_1 C10_1 -68.2(9) . . . . ?
Zr2_1 C9_1 C10_1 C6_1 -68.2(10) . . . . ?
Zr2_1 O2_3 C1_3 O1_3 25(2) . . . . ?
Zr2_1 O2_3 C1_3 C3_3 -163.8(10) . . . . ?
Zr2_1 O2_3 C1_3 C3A_3 -163.8(10) . . . . ?
Zr2_1 O3_5 C8_5 O4_5 8(2) 2_655 . . . ?
Zr2_1 O3_5 C8_5 C7_5 -170.0(9) 2_655 . . . ?
Zr3_1 C11_1 C12_1 C13_1 -66.0(10) . . . . ?
Zr3_1 C11_1 C15_1 C14_1 67.6(11) . . . . ?
Zr3_1 C12_1 C13_1 C14_1 -67.1(10) . . . . ?
Zr3_1 C13_1 C14_1 C15_1 -66.6(11) . . . . ?
Zr3_1 C14_1 C15_1 C11_1 -68.1(11) . . . . ?
Zr3_1 O2_2 C1_2 O1_2 -18.2(18) . . . . ?
Zr3_1 O2_2 C1_2 C3_2 163.6(8) . . . . ?
Zr3_1 O4_5 C8_5 O3_5 -12(2) 2_655 . . . ?
Zr3_1 O4_5 C8_5 C7_5 166.4(9) 2_655 . . . ?
C1_1 C2_1 C3_1 Zr1_1 66.4(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.7(16) . . . . ?
C2_1 C1_1 C5_1 Zr1_1 -67.8(10) . . . . ?
C2_1 C1_1 C5_1 C4_1 0.5(16) . . . . ?
C2_1 C3_1 C4_1 Zr1_1 66.4(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.9(15) . . . . ?
C3_1 C4_1 C5_1 Zr1_1 67.6(10) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.9(16) . . . . ?
C5_1 C1_1 C2_1 Zr1_1 66.8(10) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.1(15) . . . . ?
C6_1 C7_1 C8_1 Zr2_1 62.8(10) . . . . ?
C6_1 C7_1 C8_1 C9_1 -2.0(16) . . . . ?
C7_1 C6_1 C10_1 Zr2_1 -68.8(9) . . . . ?
C7_1 C6_1 C10_1 C9_1 -1.8(16) . . . . ?
C7_1 C8_1 C9_1 Zr2_1 69.1(11) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.8(16) . . . . ?
C8_1 C9_1 C10_1 Zr2_1 68.9(9) . . . . ?
C8_1 C9_1 C10_1 C6_1 0.7(16) . . . . ?
C10_1 C6_1 C7_1 Zr2_1 65.7(9) . . . . ?
C10_1 C6_1 C7_1 C8_1 2.4(16) . . . . ?
C11_1 C12_1 C13_1 Zr3_1 66.4(10) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.7(17) . . . . ?
C12_1 C11_1 C15_1 Zr3_1 -67.5(10) . . . . ?
C12_1 C11_1 C15_1 C14_1 0.1(17) . . . . ?
C12_1 C13_1 C14_1 Zr3_1 67.4(10) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.8(17) . . . . ?
C13_1 C14_1 C15_1 Zr3_1 67.6(11) . . . . ?
C13_1 C14_1 C15_1 C11_1 -0.6(18) . . . . ?
C15_1 C11_1 C12_1 Zr3_1 66.3(10) . . . . ?
C15_1 C11_1 C12_1 C13_1 0.4(16) . . . . ?
O1_2 C1_2 C3_2 C2_2 8.3(17) . . . . ?
O1_2 C1_2 C3_2 C4_2 -172.8(12) . . . . ?
O2_2 C1_2 C3_2 C2_2 -173.4(11) . . . . ?
O2_2 C1_2 C3_2 C4_2 5.5(18) . . . . ?
O5_2 C5_2 C6_2 C7_2 177.8(11) . . . . ?
C1_2 C3_2 C4_2 C5_2 179.8(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1(2) . . . . ?
C2_2 C7_2 C8_2 O3_2 -10.3(18) . . . . ?
C2_2 C7_2 C8_2 O4_2 171.8(12) . . . . ?
C3_2 C2_2 C7_2 C6_2 1.2(19) . . . . ?
C3_2 C2_2 C7_2 C8_2 -177.2(12) . . . . ?
C3_2 C4_2 C5_2 O5_2 -176.8(12) . . . . ?
C3_2 C4_2 C5_2 C6_2 2(2) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1(2) . . . . ?
C5_2 O5_2 C9_2 C10_2 -63.5(18) . . . . ?
C5_2 C6_2 C7_2 C2_2 -0.6(19) . . . . ?
C5_2 C6_2 C7_2 C8_2 177.8(12) . . . . ?
C6_2 C7_2 C8_2 O3_2 171.3(12) . . . . ?
C6_2 C7_2 C8_2 O4_2 -6.5(19) . . . . ?
C7_2 C2_2 C3_2 C1_2 178.7(11) . . . . ?
C7_2 C2_2 C3_2 C4_2 -0.2(19) . . . . ?
C9_2 O5_2 C5_2 C4_2 -9(2) . . . . ?
C9_2 O5_2 C5_2 C6_2 172.0(12) . . . . ?
O1_3 C1_3 C3_3 C2_3 -19.4(19) . . . . ?
O1_3 C1_3 C3_3 C4_3 148.4(13) . . . . ?
O1_3 C1_3 C3A_3 C2A_3 -3(3) . . . . ?
O1_3 C1_3 C3A_3 C4A_3 -139.9(15) . . . . ?
O2_3 C1_3 C3_3 C2_3 169.0(13) . . . . ?
O2_3 C1_3 C3_3 C4_3 -23(2) . . . . ?
O2_3 C1_3 C3A_3 C2A_3 -174.2(19) . . . . ?
O2_3 C1_3 C3A_3 C4A_3 49(2) . . . . ?
O5_3 C5_3 C6_3 C7_3 173(2) . . . . ?
O5_3 C9_3 C10_3 C11_3 93(6) . . . . ?
O5A_3 C5A_3 C6A_3 C7A_3 -174(2) . . . . ?
O5A_3 C9A_3 C10A_3 C11A_3 100(7) . . . . ?
C1_3 C3_3 C4_3 C5_3 -167.9(14) . . . . ?
C1_3 C3A_3 C4A_3 C5A_3 167.3(13) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C7_3 C8_3 O3_3 20(2) . . . . ?
C2_3 C7_3 C8_3 O4_3 -164.9(12) . . . . ?
C3_3 C2_3 C7_3 C6_3 0.0 . . . . ?
C3_3 C2_3 C7_3 C8_3 -169.3(15) . . . . ?
C3_3 C4_3 C5_3 O5_3 -173(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C7_3 0.0 . . . . ?
C5_3 O5_3 C9_3 C10_3 154(2) . . . . ?
C5_3 C6_3 C7_3 C2_3 0.0 . . . . ?
C5_3 C6_3 C7_3 C8_3 169.8(14) . . . . ?
C6_3 C7_3 C8_3 O3_3 -149.3(14) . . . . ?
C6_3 C7_3 C8_3 O4_3 26(2) . . . . ?
C7_3 C2_3 C3_3 C1_3 167.5(15) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2A_3 C3A_3 C4A_3 C5A_3 26(3) . . . . ?
C2A_3 C7A_3 C8_3 O3_3 3(3) . . . . ?
C2A_3 C7A_3 C8_3 O4_3 178.0(19) . . . . ?
C3A_3 C2A_3 C7A_3 C6A_3 35(3) . . . . ?
C3A_3 C2A_3 C7A_3 C8_3 173.9(19) . . . . ?
C3A_3 C4A_3 C5A_3 O5A_3 169.2(19) . . . . ?
C3A_3 C4A_3 C5A_3 C6A_3 -13.6(14) . . . . ?
C4A_3 C5A_3 C6A_3 C7A_3 9.3(14) . . . . ?
C5A_3 O5A_3 C9A_3 C10A_3 -176.1(19) . . . . ?
C5A_3 C6A_3 C7A_3 C2A_3 -19(3) . . . . ?
C5A_3 C6A_3 C7A_3 C8_3 -162.0(14) . . . . ?
C6A_3 C7A_3 C8_3 O3_3 143.4(15) . . . . ?
C6A_3 C7A_3 C8_3 O4_3 -42(2) . . . . ?
C7A_3 C2A_3 C3A_3 C1_3 -175.2(19) . . . . ?
C7A_3 C2A_3 C3A_3 C4A_3 -38(3) . . . . ?
C9_3 O5_3 C5_3 C4_3 -175.6(19) . . . . ?
C9_3 O5_3 C5_3 C6_3 11(3) . . . . ?
C9A_3 O5A_3 C5A_3 C4A_3 171.4(17) . . . . ?
C9A_3 O5A_3 C5A_3 C6A_3 -6(3) . . . . ?
Zr1_4 O4_3 C8_3 O3_3 -28(2) . . . . ?
Zr1_4 O4_3 C8_3 C7_3 157.3(10) . . . . ?
Zr1_4 O4_3 C8_3 C7A_3 157.3(10) . . . . ?
Zr1_4 C1_4 C2_4 C3_4 -68.3(9) . . . . ?
Zr1_4 C1_4 C5_4 C4_4 68.4(9) . . . . ?
Zr1_4 C2_4 C3_4 C4_4 -66.6(10) . . . . ?
Zr1_4 C3_4 C4_4 C5_4 -65.4(10) . . . . ?
Zr1_4 C4_4 C5_4 C1_4 -69.0(9) . . . . ?
Zr1_4 O1_5 C1_5 O2_5 7(2) . . . . ?
Zr1_4 O1_5 C1_5 C3_5 -177.3(9) . . . . ?
Zr2_4 O3_2 C8_2 O4_2 -19.0(18) . . . . ?
Zr2_4 O3_2 C8_2 C7_2 163.3(8) . . . . ?
Zr2_4 O3_3 C8_3 O4_3 32(2) . . . . ?
Zr2_4 O3_3 C8_3 C7_3 -153.4(10) . . . . ?
Zr2_4 O3_3 C8_3 C7A_3 -153.4(10) . . . . ?
Zr2_4 C6_4 C7_4 C8_4 -66.4(9) . . . . ?
Zr2_4 C6_4 C10_4 C9_4 69.2(10) . . . . ?
Zr2_4 C7_4 C8_4 C9_4 -67.3(11) . . . . ?
Zr2_4 C8_4 C9_4 C10_4 -63.7(11) . . . . ?
Zr2_4 C9_4 C10_4 C6_4 -67.8(10) . . . . ?
Zr3_4 O4_2 C8_2 O3_2 19.0(18) . . . . ?
Zr3_4 O4_2 C8_2 C7_2 -163.3(8) . . . . ?
Zr3_4 C11_4 C12_4 C13_4 -67.7(9) . . . . ?
Zr3_4 C11_4 C15_4 C14_4 67.5(10) . . . . ?
Zr3_4 C12_4 C13_4 C14_4 -66.5(10) . . . . ?
Zr3_4 C13_4 C14_4 C15_4 -65.6(10) . . . . ?
Zr3_4 C14_4 C15_4 C11_4 -66.6(10) . . . . ?
Zr3_4 O2_5 C1_5 O1_5 -8(2) . . . . ?
Zr3_4 O2_5 C1_5 C3_5 176.7(9) . . . . ?
C1_4 C2_4 C3_4 Zr1_4 68.3(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.7(15) . . . . ?
C2_4 C1_4 C5_4 Zr1_4 -65.1(10) . . . . ?
C2_4 C1_4 C5_4 C4_4 3.3(15) . . . . ?
C2_4 C3_4 C4_4 Zr1_4 65.7(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.3(16) . . . . ?
C3_4 C4_4 C5_4 Zr1_4 66.7(11) . . . . ?
C3_4 C4_4 C5_4 C1_4 -2.2(16) . . . . ?
C5_4 C1_4 C2_4 Zr1_4 65.2(10) . . . . ?
C5_4 C1_4 C2_4 C3_4 -3.1(15) . . . . ?
C6_4 C7_4 C8_4 Zr2_4 65.2(9) . . . . ?
C6_4 C7_4 C8_4 C9_4 -2.1(16) . . . . ?
C7_4 C6_4 C10_4 Zr2_4 -67.6(10) . . . . ?
C7_4 C6_4 C10_4 C9_4 1.6(16) . . . . ?
C7_4 C8_4 C9_4 Zr2_4 66.9(10) . . . . ?
C7_4 C8_4 C9_4 C10_4 3.2(17) . . . . ?
C8_4 C9_4 C10_4 Zr2_4 64.9(11) . . . . ?
C8_4 C9_4 C10_4 C6_4 -3.0(17) . . . . ?
C10_4 C6_4 C7_4 Zr2_4 66.7(10) . . . . ?
C10_4 C6_4 C7_4 C8_4 0.2(15) . . . . ?
C11_4 C12_4 C13_4 Zr3_4 66.6(9) . . . . ?
C11_4 C12_4 C13_4 C14_4 0.1(15) . . . . ?
C12_4 C11_4 C15_4 Zr3_4 -67.0(9) . . . . ?
C12_4 C11_4 C15_4 C14_4 0.5(16) . . . . ?
C12_4 C13_4 C14_4 Zr3_4 65.8(10) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.1(16) . . . . ?
C13_4 C14_4 C15_4 Zr3_4 66.2(10) . . . . ?
C13_4 C14_4 C15_4 C11_4 -0.4(16) . . . . ?
C15_4 C11_4 C12_4 Zr3_4 67.3(10) . . . . ?
C15_4 C11_4 C12_4 C13_4 -0.4(15) . . . . ?
O1_5 C1_5 C3_5 C2_5 3(2) . . . . ?
O1_5 C1_5 C3_5 C4_5 -179.7(15) . . . . ?
O2_5 C1_5 C3_5 C2_5 178.6(14) . . . . ?
O2_5 C1_5 C3_5 C4_5 -4(2) . . . . ?
O5_5 C5_5 C6_5 C7_5 -170.2(15) . . . . ?
C1_5 C3_5 C4_5 C5_5 177.9(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 -5(3) . . . . ?
C2_5 C7_5 C8_5 O3_5 15(2) . . . . ?
C2_5 C7_5 C8_5 O4_5 -163.2(15) . . . . ?
C3_5 C2_5 C7_5 C6_5 0(3) . . . . ?
C3_5 C2_5 C7_5 C8_5 175.0(15) . . . . ?
C3_5 C4_5 C5_5 O5_5 171.4(16) . . . . ?
C3_5 C4_5 C5_5 C6_5 5(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 -3(3) . . . . ?
C5_5 O5_5 C9_5 C10_5 69.7(19) . . . . ?
C5_5 C6_5 C7_5 C2_5 0(3) . . . . ?
C5_5 C6_5 C7_5 C8_5 -174.9(15) . . . . ?
C6_5 C7_5 C8_5 O3_5 -170.0(15) . . . . ?
C6_5 C7_5 C8_5 O4_5 12(2) . . . . ?
C7_5 C2_5 C3_5 C1_5 179.6(15) . . . . ?
C7_5 C2_5 C3_5 C4_5 2(3) . . . . ?
C9_5 O5_5 C5_5 C4_5 10(2) . . . . ?
C9_5 O5_5 C5_5 C6_5 176.7(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 3353 electrons were 
found in a volume of 11361Å³ in 1 void per unit cell. 
This is consistent with the presence of 
21[C3H7NO] per Asymmetric Unit 
which account for 3360 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.773 -0.136 -0.455 11361.4 3352.6 '84 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_eric535             
;
PROBLEM: D-H Bond Without Acceptor  O2_1     --H2_1     .     Please Check 
RESPONSE: It is most likely that the bond acceptors are solvents that we 
have treated as diffuse contributions using SQUEEZE.
;
_vrf_THETM01_eric535             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eric627
_database_code_depnum_ccdc_archive 'CCDC 2191127'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C224 H200 Co16 N24 O84 S16, 50[C3H7NO]'
_chemical_formula_sum            'C374 H550 Co16 N74 O134 S16'
_chemical_formula_weight         9682.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.646(3)
_cell_length_b                   20.661(3)
_cell_length_c                   27.970(4)
_cell_angle_alpha                96.343(5)
_cell_angle_beta                 92.698(5)
_cell_angle_gamma                112.580(5)
_cell_volume                     10897(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9057
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      53.64
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.536
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    6.143
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.3366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1691 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.4485.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 -2.00 -1.00 0.0810
0.00 -1.00 -2.00 0.0320
-3.00 3.00 2.00 0.1130
-1.00 -1.00 -2.00 0.0330
1.00 -2.00 -2.00 0.0490
0.00 0.00 -1.00 0.0650
0.00 0.00 1.00 0.0420
-2.00 1.00 3.00 0.0690
2.00 -1.00 -3.00 0.0810
2.00 -1.00 2.00 0.0830
-2.00 1.00 -2.00 0.1160
1.00 0.00 -3.00 0.0730
-1.00 1.00 -3.00 0.0860
1.00 1.00 -2.00 0.0830
-1.00 -1.00 2.00 0.0700
-1.00 -2.00 3.00 0.0600
3.00 1.00 -3.00 0.0810
-1.00 3.00 -3.00 0.1180
0.00 2.00 -1.00 0.1200
2.00 3.00 -2.00 0.1050
0.00 -2.00 1.00 0.0580
2.00 1.00 0.00 0.0900
0.00 1.00 0.00 0.1120

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2168
_diffrn_reflns_av_unetI/netI     0.2617
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98463
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        54.335
_diffrn_reflns_theta_max         54.335
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10051
_reflns_number_total             25929
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00093(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         25929
_refine_ls_number_restraints     3077
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1419
_refine_ls_restrained_S_all      1.054
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3661
_refine_ls_wR_factor_ref         0.3988
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4_3-C8_3 \\sim C4_3-C9_3 \\sim C4_3-C10_3
 with sigma of 0.02
 C7_3-C8_3 \\sim C7_3-C9_3 \\sim C7_3-C10_3
 with sigma of 0.02
 C8_3-C9_3 \\sim C9_3-C10_3 \\sim C10_3-C8_3
 with sigma of 0.02
 C4_4-C8_4 \\sim C4_4-C9_4 \\sim C4_4-C10_4
 with sigma of 0.02
 C7_4-C8_4 \\sim C7_4-C9_4 \\sim C7_4-C10_4
 with sigma of 0.02
 C8_4-C9_4 \\sim C9_4-C10_4 \\sim C10_4-C8_4
 with sigma of 0.02
 C4_5-C8_5 \\sim C4_5-C9_5 \\sim C4_5-C10_5
 with sigma of 0.02
 C7_5-C8_5 \\sim C7_5-C9_5 \\sim C7_5-C10_5
 with sigma of 0.02
 C8_5-C9_5 \\sim C9_5-C10_5 \\sim C10_5-C8_5
 with sigma of 0.02
 O1-Co4 \\sim O1-Co2
 with sigma of 0.02
 C7_6-C8_6 \\sim C1_6-C3_6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 C4(C7,C8,C9,C10)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C3(H3), C5(H5), C3(H3), C5(H5), C5(H5), C3(H3),
 C5(H5), C3(H3), C2(H2), C6(H6), C4(H4), C2(H2), C4(H4), C6(H6), C3(H3), C5(H5),
  C3(H3), C5(H5), C5(H5), C3(H3), C3(H3), C5(H5), C2(H2), C6(H6), C4(H4)
5.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C1(C2,C3,C4,C5,C6), C1(C2,C3,C4,C5,C6), C1(C6,C5,C9,C3,
 C2), C1(C6,C5,C4,C3,C2), C2(C7,C6,C5,C4,C3), C2(C3,C4,C5,C6,C7), C1(C2,C3,C8,
 C5,C6), C1(C6,C5,C4,C3,C2), C2(C7,C6,C5,C4,C3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37535(12) 0.03308(12) -0.26403(9) 0.0484(7) Uani 1 1 d . . . . .
O1 O 0.3488(4) 0.0801(4) -0.1964(3) 0.0502(18) Uani 1 1 d D . . . .
O2 O 0.3663(5) 0.1886(5) 0.1501(3) 0.0493(18) Uani 1 1 d . . . . .
Co2 Co 0.23548(12) -0.00577(13) -0.22034(9) 0.0506(7) Uani 1 1 d D . . . .
Co3 Co 0.29273(12) 0.14808(13) -0.17373(9) 0.0520(7) Uani 1 1 d . . . . .
Co4 Co 0.43032(12) 0.18815(12) -0.22067(9) 0.0505(7) Uani 1 1 d D U . . .
Co5 Co 0.25315(12) 0.11456(12) 0.16785(8) 0.0462(7) Uani 1 1 d . . . . .
Co6 Co 0.39655(12) 0.18415(12) 0.22638(9) 0.0487(7) Uani 1 1 d . . . . .
Co7 Co 0.44540(12) 0.30671(12) 0.16743(9) 0.0494(7) Uani 1 1 d . U . . .
Co8 Co 0.30300(12) 0.23608(12) 0.10697(9) 0.0470(7) Uani 1 1 d . . . . .
N1_1 N 0.7795(8) 0.2385(7) -0.1880(6) 0.0885(19) Uani 1 1 d . U . . .
C1_1 C 0.6716(8) -0.0243(9) -0.1978(6) 0.0654(15) Uani 1 1 d . U . . .
O1_1 O 0.6214(5) -0.0787(5) -0.2195(4) 0.0646(18) Uani 1 1 d . U . . .
O2_1 O 0.7274(5) -0.0281(5) -0.1806(4) 0.0631(18) Uani 1 1 d . U . . .
N2_1 N 0.8396(8) 0.2362(8) -0.1803(6) 0.094(2) Uani 1 1 d . U . . .
C2_1 C 0.6039(4) 0.0457(4) -0.2118(4) 0.0671(15) Uani 1 1 d G U . . .
H2_1 H 0.563049 0.002903 -0.218233 0.081 Uiso 1 1 calc R U . . .
C3_1 C 0.6698(5) 0.0435(5) -0.2030(4) 0.0683(14) Uani 1 1 d G U . . .
C4_1 C 0.7295(4) 0.1060(6) -0.1935(4) 0.0739(16) Uani 1 1 d G U . . .
H4_1 H 0.774590 0.104529 -0.187528 0.089 Uiso 1 1 calc R U . . .
C5_1 C 0.7234(4) 0.1708(5) -0.1929(4) 0.0784(16) Uani 1 1 d G U . . .
C6_1 C 0.6575(6) 0.1730(4) -0.2016(4) 0.0730(16) Uani 1 1 d G U . . .
H6_1 H 0.653302 0.217261 -0.201179 0.088 Uiso 1 1 calc R U . . .
C7_1 C 0.5977(4) 0.1104(6) -0.2111(4) 0.0667(13) Uani 1 1 d G U . . .
O3_1 O 0.4784(5) 0.0534(5) -0.2436(4) 0.0597(15) Uani 1 1 d . U . . .
N3_1 N 0.9015(8) 0.2386(8) -0.1844(6) 0.105(3) Uani 1 1 d . U . . .
O4_1 O 0.5197(5) 0.1730(5) -0.2165(4) 0.0565(11) Uani 1 1 d . U . . .
C8_1 C 0.5253(8) 0.1114(9) -0.2255(6) 0.0609(12) Uani 1 1 d . U . . .
S1_2 S 0.3620(2) 0.0069(2) -0.37544(16) 0.0592(9) Uani 1 1 d . U . . .
C1_2 C 0.4070(5) 0.1497(6) -0.3354(3) 0.0585(12) Uani 1 1 d G U . . .
C2_2 C 0.4291(5) 0.2207(5) -0.3411(3) 0.0610(12) Uani 1 1 d G U . . .
C3_2 C 0.4338(5) 0.2405(4) -0.3871(4) 0.0665(14) Uani 1 1 d G U . . .
H3_2 H 0.448961 0.289076 -0.390962 0.080 Uiso 1 1 calc R U . . .
C4_2 C 0.4164(6) 0.1892(6) -0.4275(3) 0.0713(14) Uani 1 1 d G U . . .
C5_2 C 0.3942(5) 0.1182(5) -0.4218(3) 0.0669(14) Uani 1 1 d G U . . .
H5_2 H 0.382287 0.083125 -0.449403 0.080 Uiso 1 1 calc R U . . .
C6_2 C 0.3895(5) 0.0984(4) -0.3758(4) 0.0616(12) Uani 1 1 d G U . . .
O1_2 O 0.3989(5) 0.1301(5) -0.2894(4) 0.0551(14) Uani 1 1 d . U . . .
O2_2 O 0.3905(5) -0.0062(5) -0.3311(4) 0.0574(13) Uani 1 1 d . U . . .
O3_2 O 0.3773(5) -0.0235(5) -0.4205(4) 0.0595(19) Uani 1 1 d . U . . .
C7_2 C 0.4151(10) 0.2069(10) -0.4791(6) 0.0797(17) Uani 1 1 d . U . . .
C8_2 C 0.3814(9) 0.1532(9) -0.5161(6) 0.091(3) Uani 1 1 d . U . . .
H8A_2 H 0.334749 0.123566 -0.507590 0.136 Uiso 1 1 calc R U . . .
H8B_2 H 0.376143 0.173169 -0.545547 0.136 Uiso 1 1 calc R U . . .
H8C_2 H 0.409188 0.124294 -0.521797 0.136 Uiso 1 1 calc R U . . .
C9_2 C 0.3741(9) 0.2588(9) -0.4844(6) 0.087(2) Uani 1 1 d . U . . .
H9A_2 H 0.394106 0.300024 -0.459317 0.131 Uiso 1 1 calc R U . . .
H9B_2 H 0.379435 0.274530 -0.516359 0.131 Uiso 1 1 calc R U . . .
H9C_2 H 0.324019 0.233311 -0.480932 0.131 Uiso 1 1 calc R U . . .
C10_2 C 0.4807(9) 0.2490(9) -0.4906(6) 0.088(3) Uani 1 1 d . U . . .
H10A_2 H 0.504369 0.287203 -0.463825 0.131 Uiso 1 1 calc R U . . .
H10B_2 H 0.508815 0.220374 -0.496135 0.131 Uiso 1 1 calc R U . . .
H10C_2 H 0.475770 0.269248 -0.519885 0.131 Uiso 1 1 calc R U . . .
S1_3 S 0.1054(2) -0.0499(2) -0.29408(16) 0.0614(9) Uani 1 1 d . U . . .
O1_3 O 0.2699(5) 0.0002(5) -0.2892(4) 0.0596(15) Uani 1 1 d . U . . .
C1_3 C 0.2343(5) -0.0215(6) -0.3348(3) 0.0611(12) Uani 1 1 d G U . . .
C2_3 C 0.2715(4) -0.0176(6) -0.3753(4) 0.0624(12) Uani 1 1 d G U . . .
C3_3 C 0.2361(5) -0.0333(5) -0.4213(3) 0.0680(14) Uani 1 1 d G U . . .
H3_3 H 0.261473 -0.030619 -0.448950 0.082 Uiso 1 1 calc R U . . .
C4_3 C 0.1635(5) -0.0530(5) -0.4268(3) 0.0724(15) Uani 1 1 d DG U . . .
C5_3 C 0.1263(4) -0.0569(5) -0.3863(4) 0.0683(15) Uani 1 1 d G U . . .
H5_3 H 0.076690 -0.070316 -0.390063 0.082 Uiso 1 1 calc R U . . .
C6_3 C 0.1617(5) -0.0412(6) -0.3403(3) 0.0633(12) Uani 1 1 d G U . . .
O2_3 O 0.1336(5) -0.0706(5) -0.2517(4) 0.0605(14) Uani 1 1 d . U . . .
O3_3 O 0.0356(5) -0.0988(5) -0.3148(4) 0.063(2) Uani 1 1 d . U . . .
C7_3 C 0.1236(7) -0.0706(7) -0.4776(6) 0.0801(18) Uani 1 1 d D U . . .
C8_3 C 0.1708(8) -0.0460(8) -0.5171(5) 0.091(3) Uani 1 1 d D U . . .
H8A_3 H 0.208494 -0.063719 -0.515261 0.136 Uiso 1 1 calc R U . . .
H8B_3 H 0.143174 -0.064075 -0.548606 0.136 Uiso 1 1 calc R U . . .
H8C_3 H 0.191581 0.005879 -0.512945 0.136 Uiso 1 1 calc R U . . .
C9_3 C 0.0658(7) -0.0416(8) -0.4819(5) 0.085(2) Uani 1 1 d D U . . .
H9A_3 H 0.034074 -0.056836 -0.456663 0.128 Uiso 1 1 calc R U . . .
H9B_3 H 0.087318 0.010181 -0.478084 0.128 Uiso 1 1 calc R U . . .
H9C_3 H 0.038911 -0.059773 -0.513745 0.128 Uiso 1 1 calc R U . . .
C10_3 C 0.0823(8) -0.1509(7) -0.4923(6) 0.090(3) Uani 1 1 d D U . . .
H10A_3 H 0.050563 -0.169770 -0.467689 0.135 Uiso 1 1 calc R U . . .
H10B_3 H 0.054754 -0.159515 -0.523501 0.135 Uiso 1 1 calc R U . . .
H10C_3 H 0.115477 -0.174348 -0.494884 0.135 Uiso 1 1 calc R U . . .
S1_4 S 0.2025(2) 0.2306(2) -0.20290(17) 0.0652(9) Uani 1 1 d . U . . .
O1_4 O 0.2113(5) 0.0814(5) -0.2269(4) 0.0600(14) Uani 1 1 d . U . . .
C1_4 C 0.1516(5) 0.0887(6) -0.2465(4) 0.0627(12) Uani 1 1 d G U . . .
C6_4 C 0.1436(5) 0.1527(5) -0.2381(4) 0.0653(12) Uani 1 1 d G U . . .
C5_4 C 0.0857(5) 0.1602(4) -0.2603(4) 0.0682(14) Uani 1 1 d G U . . .
H5_4 H 0.080316 0.203972 -0.254501 0.082 Uiso 1 1 calc R U . . .
C9_4 C 0.0358(5) 0.1038(6) -0.2910(4) 0.0710(14) Uani 1 1 d DG U . . .
C3_4 C 0.0438(5) 0.0398(5) -0.2994(4) 0.0678(14) Uani 1 1 d G U . . .
H3_4 H 0.009637 0.001181 -0.320391 0.081 Uiso 1 1 calc R U . . .
C2_4 C 0.1016(5) 0.0323(4) -0.2772(4) 0.0640(11) Uani 1 1 d G U . . .
O2_4 O 0.2332(5) 0.2110(5) -0.1613(4) 0.0657(13) Uani 1 1 d . U . . .
O3_4 O 0.1646(5) 0.2743(5) -0.1891(4) 0.0662(18) Uani 1 1 d . U . . .
C4_4 C -0.0180(7) 0.1798(9) -0.3284(6) 0.084(3) Uani 1 1 d D U . . .
H4A_4 H 0.008910 0.217428 -0.302049 0.126 Uiso 1 1 calc R U . . .
H4B_4 H 0.010401 0.182607 -0.355799 0.126 Uiso 1 1 calc R U . . .
H4C_4 H -0.061393 0.185462 -0.338560 0.126 Uiso 1 1 calc R U . . .
C7_4 C -0.0352(6) 0.1136(9) -0.3124(5) 0.0766(17) Uani 1 1 d D U . . .
C8_4 C -0.0786(7) 0.0482(7) -0.3513(5) 0.084(3) Uani 1 1 d D U . . .
H8A_4 H -0.088306 0.004425 -0.337190 0.126 Uiso 1 1 calc R U . . .
H8B_4 H -0.123263 0.051095 -0.361853 0.126 Uiso 1 1 calc R U . . .
H8C_4 H -0.051470 0.048240 -0.379091 0.126 Uiso 1 1 calc R U . . .
C10_4 C -0.0836(7) 0.1061(8) -0.2673(5) 0.083(3) Uani 1 1 d D U . . .
H10A_4 H -0.094801 0.059553 -0.256819 0.125 Uiso 1 1 calc R U . . .
H10B_4 H -0.057731 0.143223 -0.240366 0.125 Uiso 1 1 calc R U . . .
H10C_4 H -0.127379 0.110929 -0.277500 0.125 Uiso 1 1 calc R U . . .
O1_5 O 0.3417(5) 0.2112(5) -0.2260(4) 0.0599(13) Uani 1 1 d . U . . .
C1_5 C 0.3284(6) 0.2624(5) -0.2486(4) 0.0624(11) Uani 1 1 d G U . . .
C6_5 C 0.3730(4) 0.3003(6) -0.2805(4) 0.0633(11) Uani 1 1 d G U . . .
C5_5 C 0.3571(5) 0.3498(5) -0.3030(3) 0.0676(13) Uani 1 1 d G U . . .
H5_5 H 0.387585 0.375721 -0.324771 0.081 Uiso 1 1 calc R U . . .
C4_5 C 0.2966(5) 0.3614(5) -0.2937(4) 0.0714(13) Uani 1 1 d DG U . . .
C3_5 C 0.2520(4) 0.3235(6) -0.2618(4) 0.0681(14) Uani 1 1 d G U . . .
H3_5 H 0.210670 0.331412 -0.255472 0.082 Uiso 1 1 calc R U . . .
C2_5 C 0.2679(5) 0.2740(5) -0.2393(3) 0.0650(11) Uani 1 1 d G U . . .
S1_5 S 0.4498(2) 0.2921(2) -0.29468(16) 0.0588(9) Uani 1 1 d . U . . .
O2_5 O 0.4818(5) 0.2759(5) -0.2527(4) 0.0582(13) Uani 1 1 d . U . . .
O3_5 O 0.4923(5) 0.3570(5) -0.3152(4) 0.0595(19) Uani 1 1 d . U . . .
C7_5 C 0.2824(7) 0.4264(8) -0.3070(5) 0.0772(16) Uani 1 1 d D U . . .
C8_5 C 0.3039(8) 0.4834(7) -0.2633(6) 0.089(3) Uani 1 1 d D U . . .
H8A_5 H 0.275773 0.464904 -0.236864 0.134 Uiso 1 1 calc R U . . .
H8B_5 H 0.353986 0.497391 -0.252885 0.134 Uiso 1 1 calc R U . . .
H8C_5 H 0.295849 0.524588 -0.271829 0.134 Uiso 1 1 calc R U . . .
C9_5 C 0.2057(7) 0.4056(8) -0.3225(5) 0.082(3) Uani 1 1 d D U . . .
H9A_5 H 0.177508 0.384942 -0.296639 0.124 Uiso 1 1 calc R U . . .
H9B_5 H 0.197524 0.447559 -0.329231 0.124 Uiso 1 1 calc R U . . .
H9C_5 H 0.191893 0.370722 -0.351754 0.124 Uiso 1 1 calc R U . . .
C10_5 C 0.3269(8) 0.4580(8) -0.3452(5) 0.081(3) Uani 1 1 d D U . . .
H10A_5 H 0.376592 0.471048 -0.334179 0.122 Uiso 1 1 calc R U . . .
H10B_5 H 0.313910 0.423441 -0.374630 0.122 Uiso 1 1 calc R U . . .
H10C_5 H 0.319541 0.500278 -0.352106 0.122 Uiso 1 1 calc R U . . .
C1_6 C 0.4326(9) 0.2431(9) -0.1201(6) 0.0665(15) Uani 1 1 d D U . . .
O1_6 O 0.3638(5) 0.2124(5) -0.1191(4) 0.0641(17) Uani 1 1 d . U . . .
N1_6 N 0.6510(8) 0.4153(8) -0.0180(6) 0.0908(19) Uani 1 1 d . U . . .
N2_6 N 0.6824(8) 0.4355(8) -0.0547(6) 0.098(2) Uani 1 1 d . U . . .
O2_6 O 0.4672(5) 0.2468(5) -0.1548(4) 0.0648(17) Uani 1 1 d . U . . .
C2_6 C 0.4355(4) 0.2772(5) -0.0300(4) 0.0692(16) Uani 1 1 d G U . . .
H2_6 H 0.386769 0.247626 -0.032039 0.083 Uiso 1 1 calc R U . . .
C7_6 C 0.4718(5) 0.3119(6) 0.0145(3) 0.0682(14) Uani 1 1 d DG U . . .
C6_6 C 0.5431(5) 0.3552(6) 0.0174(3) 0.0753(16) Uani 1 1 d G U . . .
H6_6 H 0.567950 0.378885 0.047880 0.090 Uiso 1 1 calc R U . . .
C5_6 C 0.5779(4) 0.3639(6) -0.0242(4) 0.0810(16) Uani 1 1 d G U . . .
C4_6 C 0.5415(6) 0.3292(6) -0.0688(3) 0.0758(17) Uani 1 1 d G U . . .
H4_6 H 0.565314 0.335160 -0.097242 0.091 Uiso 1 1 calc R U . . .
C3_6 C 0.4703(5) 0.2859(6) -0.0717(3) 0.0704(15) Uani 1 1 d DG U . . .
N3_6 N 0.7230(8) 0.4589(9) -0.0962(6) 0.112(3) Uani 1 1 d . U . . .
O3_6 O 0.3723(5) 0.2683(5) 0.0573(3) 0.0579(15) Uani 1 1 d . U . . .
O4_6 O 0.4739(5) 0.3214(5) 0.1016(4) 0.0559(12) Uani 1 1 d . U . . .
C8_6 C 0.4377(9) 0.2987(8) 0.0628(5) 0.0603(13) Uani 1 1 d D U . . .
O1_7 O 0.2531(5) 0.1491(5) 0.0567(3) 0.0589(17) Uani 1 1 d . U . . .
N1_7 N 0.0821(8) -0.1545(8) -0.0174(5) 0.0934(19) Uani 1 1 d . U . . .
C1_7 C 0.2235(9) 0.0852(9) 0.0640(6) 0.0616(15) Uani 1 1 d . U . . .
N2_7 N 0.0503(8) -0.1957(8) -0.0570(6) 0.102(2) Uani 1 1 d . U . . .
O2_7 O 0.2118(5) 0.0608(5) 0.1016(4) 0.0592(17) Uani 1 1 d . U . . .
C2_7 C 0.2165(5) 0.0551(4) -0.0288(4) 0.0701(16) Uani 1 1 d G U . . .
H2_7 H 0.247817 0.102423 -0.030402 0.084 Uiso 1 1 calc R U . . .
C3_7 C 0.1955(5) 0.0344(5) 0.0155(3) 0.0691(15) Uani 1 1 d G U . . .
C4_7 C 0.1496(6) -0.0348(6) 0.0179(3) 0.0762(17) Uani 1 1 d G U . . .
H4_7 H 0.135326 -0.048992 0.048142 0.091 Uiso 1 1 calc R U . . .
C5_7 C 0.1247(6) -0.0833(4) -0.0241(4) 0.0828(17) Uani 1 1 d G U . . .
C6_7 C 0.1457(6) -0.0625(5) -0.0684(3) 0.0779(17) Uani 1 1 d G U . . .
H6_7 H 0.128671 -0.095643 -0.097076 0.093 Uiso 1 1 calc R U . . .
C7_7 C 0.1916(6) 0.0067(6) -0.0708(3) 0.0715(15) Uani 1 1 d G U . . .
N3_7 N 0.0176(9) -0.2507(9) -0.0911(6) 0.117(3) Uani 1 1 d . U . . .
O3_7 O 0.2470(5) 0.0954(6) -0.1189(4) 0.0656(17) Uani 1 1 d . U . . .
O4_7 O 0.2004(5) -0.0179(5) -0.1546(4) 0.0685(17) Uani 1 1 d . U . . .
C8_7 C 0.2157(9) 0.0292(9) -0.1180(6) 0.0681(15) Uani 1 1 d . U . . .
S1_8 S 0.1270(2) 0.1065(2) 0.22445(15) 0.0530(8) Uani 1 1 d . U . . .
O1_8 O 0.2250(5) 0.1979(5) 0.1551(4) 0.0561(13) Uani 1 1 d . U . . .
C1_8 C 0.1678(4) 0.2142(5) 0.1661(4) 0.0571(11) Uani 1 1 d G U . . .
C2_8 C 0.1587(5) 0.2711(5) 0.1490(3) 0.0588(11) Uani 1 1 d G U . . .
C3_8 C 0.1037(5) 0.2897(4) 0.1629(4) 0.0616(13) Uani 1 1 d G U . . .
H3_8 H 0.097480 0.328576 0.151264 0.074 Uiso 1 1 calc R U . . .
C8_8 C 0.0579(4) 0.2514(5) 0.1940(4) 0.0646(13) Uani 1 1 d G U . . .
C5_8 C 0.0670(5) 0.1945(5) 0.2111(3) 0.0613(13) Uani 1 1 d G U . . .
H5_8 H 0.035672 0.168345 0.232398 0.074 Uiso 1 1 calc R U . . .
C6_8 C 0.1219(5) 0.1759(4) 0.1971(4) 0.0574(11) Uani 1 1 d G U . . .
O2_8 O 0.1547(5) 0.0669(5) 0.1924(3) 0.0523(13) Uani 1 1 d . U . . .
O3_8 O 0.0562(5) 0.0677(5) 0.2386(3) 0.0566(19) Uani 1 1 d . U . . .
C4_8 C 0.0081(8) 0.3463(8) 0.2042(6) 0.075(2) Uani 1 1 d . U . . .
H4A_8 H 0.013456 0.356014 0.170819 0.113 Uiso 1 1 calc R U . . .
H4B_8 H -0.031126 0.357120 0.215960 0.113 Uiso 1 1 calc R U . . .
H4C_8 H 0.051648 0.375894 0.224659 0.113 Uiso 1 1 calc R U . . .
C7_8 C -0.0062(9) 0.2724(9) 0.2062(7) 0.0696(16) Uani 1 1 d . U . . .
C9_8 C -0.0118(8) 0.2708(8) 0.2565(6) 0.074(2) Uani 1 1 d . U . . .
H9A_8 H -0.021714 0.222808 0.263777 0.111 Uiso 1 1 calc R U . . .
H9B_8 H 0.032635 0.303718 0.274617 0.111 Uiso 1 1 calc R U . . .
H9C_8 H -0.050140 0.284944 0.265918 0.111 Uiso 1 1 calc R U . . .
C10_8 C -0.0636(8) 0.2188(9) 0.1676(6) 0.079(3) Uani 1 1 d . U . . .
H10A_8 H -0.050029 0.228662 0.135211 0.119 Uiso 1 1 calc R U . . .
H10B_8 H -0.068476 0.170567 0.171353 0.119 Uiso 1 1 calc R U . . .
H10C_8 H -0.108721 0.223129 0.171737 0.119 Uiso 1 1 calc R U . . .
O1_9 O 0.2915(5) 0.1648(5) 0.2389(4) 0.0554(15) Uani 1 1 d . U . . .
C1_9 C 0.2603(8) 0.1651(8) 0.2771(6) 0.0569(12) Uani 1 1 d . U . . .
S1_9 S 0.3897(2) 0.2296(2) 0.33472(16) 0.0576(9) Uani 1 1 d . U . . .
O2_9 O 0.4169(5) 0.1910(5) 0.3022(4) 0.0583(13) Uani 1 1 d . U . . .
C2_9 C 0.1857(8) 0.1456(8) 0.2782(6) 0.0570(12) Uani 1 1 d . U . . .
C3_9 C 0.1524(8) 0.1511(8) 0.3183(6) 0.0611(14) Uani 1 1 d . U . . .
H3_9 H 0.102365 0.131439 0.315675 0.073 Uiso 1 1 calc R U . . .
O3_9 O 0.4062(5) 0.2310(5) 0.3842(4) 0.0596(19) Uani 1 1 d . U . . .
C4_9 C 0.1901(6) 0.1855(7) 0.3644(3) 0.0657(14) Uani 1 1 d G U . . .
C7_9 C 0.1515(4) 0.1960(4) 0.4083(3) 0.0733(17) Uani 1 1 d G U . . .
C8_9 C 0.1009(6) 0.2311(6) 0.3947(4) 0.079(2) Uani 1 1 d G U . . .
H8A_9 H 0.076308 0.237804 0.422756 0.118 Uiso 1 1 calc R U . . .
H8B_9 H 0.127791 0.277122 0.384643 0.118 Uiso 1 1 calc R U . . .
H8C_9 H 0.066416 0.200679 0.368066 0.118 Uiso 1 1 calc R U . . .
C9_9 C 0.1094(6) 0.1239(5) 0.4241(4) 0.081(3) Uani 1 1 d G U . . .
H9A_9 H 0.084748 0.130577 0.452114 0.122 Uiso 1 1 calc R U . . .
H9B_9 H 0.074844 0.093485 0.397415 0.122 Uiso 1 1 calc R U . . .
H9C_9 H 0.141571 0.101490 0.432718 0.122 Uiso 1 1 calc R U . . .
C10_9 C 0.2056(5) 0.2437(6) 0.4501(4) 0.082(3) Uani 1 1 d G U . . .
H10A_9 H 0.180967 0.250426 0.478135 0.123 Uiso 1 1 calc R U . . .
H10B_9 H 0.237848 0.221405 0.458764 0.123 Uiso 1 1 calc R U . . .
H10C_9 H 0.232447 0.289766 0.440027 0.123 Uiso 1 1 calc R U . . .
C5_9 C 0.2593(8) 0.2010(8) 0.3661(6) 0.0624(14) Uani 1 1 d . U . . .
H5_9 H 0.286030 0.215894 0.396794 0.075 Uiso 1 1 calc R U . . .
C6_9 C 0.2944(8) 0.1965(8) 0.3253(6) 0.0588(12) Uani 1 1 d . U . . .
S1_10 S 0.4723(2) 0.4529(2) 0.22317(15) 0.0550(9) Uani 1 1 d . U . . .
C1_10 C 0.4317(5) 0.3424(5) 0.2796(3) 0.0579(12) Uani 1 1 d G U . . .
C6_10 C 0.4513(5) 0.4139(5) 0.2759(3) 0.0584(11) Uani 1 1 d G U . . .
C5_10 C 0.4553(5) 0.4612(4) 0.3165(4) 0.0623(14) Uani 1 1 d G U . . .
H5_10 H 0.468643 0.510029 0.313940 0.075 Uiso 1 1 calc R U . . .
C4_10 C 0.4397(5) 0.4371(5) 0.3607(3) 0.0660(14) Uani 1 1 d G U . . .
C3_10 C 0.4201(5) 0.3657(5) 0.3644(3) 0.0633(14) Uani 1 1 d G U . . .
H3_10 H 0.409429 0.349172 0.394601 0.076 Uiso 1 1 calc R U . . .
C2_10 C 0.4161(5) 0.3183(4) 0.3239(4) 0.0597(11) Uani 1 1 d G U . . .
O1_10 O 0.4216(5) 0.2922(5) 0.2393(4) 0.0569(14) Uani 1 1 d . U . . .
O2_10 O 0.5045(5) 0.4142(5) 0.1918(3) 0.0543(13) Uani 1 1 d . U . . .
O3_10 O 0.5165(5) 0.5270(5) 0.2376(4) 0.0570(19) Uani 1 1 d . U . . .
C7_10 C 0.4441(9) 0.4887(9) 0.4063(6) 0.0715(17) Uani 1 1 d . U . . .
C8_10 C 0.4192(9) 0.4518(8) 0.4502(6) 0.076(3) Uani 1 1 d . U . . .
H8A_10 H 0.371054 0.416200 0.442281 0.114 Uiso 1 1 calc R U . . .
H8B_10 H 0.450515 0.428578 0.459317 0.114 Uiso 1 1 calc R U . . .
H8C_10 H 0.420125 0.486695 0.477199 0.114 Uiso 1 1 calc R U . . .
C9_10 C 0.3980(9) 0.5370(8) 0.3933(6) 0.077(2) Uani 1 1 d . U . . .
H9A_10 H 0.348162 0.505828 0.385355 0.116 Uiso 1 1 calc R U . . .
H9B_10 H 0.402887 0.572105 0.421251 0.116 Uiso 1 1 calc R U . . .
H9C_10 H 0.415996 0.561230 0.365539 0.116 Uiso 1 1 calc R U . . .
C10_10 C 0.5179(8) 0.5435(8) 0.4174(6) 0.076(3) Uani 1 1 d . U . . .
H10A_10 H 0.532933 0.566683 0.388779 0.114 Uiso 1 1 calc R U . . .
H10B_10 H 0.519220 0.578889 0.444253 0.114 Uiso 1 1 calc R U . . .
H10C_10 H 0.549610 0.520772 0.426371 0.114 Uiso 1 1 calc R U . . .
S1_11 S 0.2135(2) 0.3264(2) 0.11092(16) 0.0577(9) Uani 1 1 d . U . . .
O1_11 O 0.3570(5) 0.3300(5) 0.1551(4) 0.0549(13) Uani 1 1 d . U . . .
C1_11 C 0.3467(8) 0.3862(8) 0.1650(6) 0.0571(12) Uani 1 1 d . U . . .
C2_11 C 0.3937(8) 0.4494(8) 0.1958(6) 0.0579(11) Uani 1 1 d . U . . .
O2_11 O 0.2410(5) 0.2851(5) 0.0788(4) 0.0579(12) Uani 1 1 d . U . . .
O3_11 O 0.1715(5) 0.3572(5) 0.0865(4) 0.0615(18) Uani 1 1 d . U . . .
C3_11 C 0.3779(8) 0.5087(8) 0.2083(6) 0.0618(13) Uani 1 1 d . U . . .
H3_11 H 0.413253 0.549235 0.226894 0.074 Uiso 1 1 calc R U . . .
C4_11 C 0.3147(8) 0.5120(8) 0.1955(6) 0.0655(13) Uani 1 1 d . U . . .
C5_11 C 0.2673(8) 0.4520(8) 0.1630(6) 0.0621(14) Uani 1 1 d . U . . .
H5_11 H 0.224553 0.454040 0.150748 0.075 Uiso 1 1 calc R U . . .
C6_11 C 0.2784(8) 0.3909(8) 0.1480(6) 0.0588(11) Uani 1 1 d . U . . .
C7_11 C 0.3023(9) 0.5811(9) 0.2075(7) 0.0709(16) Uani 1 1 d . U . . .
C8_11 C 0.3372(9) 0.6315(9) 0.1715(6) 0.079(3) Uani 1 1 d . U . . .
H8A_11 H 0.319714 0.607444 0.138505 0.119 Uiso 1 1 calc R U . . .
H8B_11 H 0.325705 0.673428 0.176887 0.119 Uiso 1 1 calc R U . . .
H8C_11 H 0.388383 0.645957 0.176176 0.119 Uiso 1 1 calc R U . . .
C9_11 C 0.3219(9) 0.6078(9) 0.2568(6) 0.080(3) Uani 1 1 d . U . . .
H9A_11 H 0.371893 0.617692 0.264451 0.120 Uiso 1 1 calc R U . . .
H9B_11 H 0.314072 0.651642 0.263905 0.120 Uiso 1 1 calc R U . . .
H9C_11 H 0.293431 0.572849 0.276402 0.120 Uiso 1 1 calc R U . . .
C10_11 C 0.2278(8) 0.5653(9) 0.1939(6) 0.076(2) Uani 1 1 d . U . . .
H10A_11 H 0.216168 0.546832 0.159451 0.115 Uiso 1 1 calc R U . . .
H10B_11 H 0.198338 0.529880 0.212894 0.115 Uiso 1 1 calc R U . . .
H10C_11 H 0.218978 0.608674 0.200397 0.115 Uiso 1 1 calc R U . . .
N1_12 N 0.8022(8) 0.3391(9) 0.1829(6) 0.099(2) Uani 1 1 d . U . . .
O1_12 O 0.4967(5) 0.1947(5) 0.2175(4) 0.0699(17) Uani 1 1 d . U . . .
C1_12 C 0.5419(9) 0.2422(9) 0.1989(7) 0.0725(15) Uani 1 1 d . U . . .
O2_12 O 0.5354(5) 0.2913(6) 0.1793(4) 0.0704(16) Uani 1 1 d . U . . .
C2_12 C 0.6194(5) 0.1755(5) 0.2092(5) 0.0773(16) Uani 1 1 d G U . . .
H2_12 H 0.578854 0.135865 0.214282 0.093 Uiso 1 1 calc R U . . .
C7_12 C 0.6845(6) 0.1701(5) 0.2086(5) 0.0781(16) Uani 1 1 d G U . . .
C6_12 C 0.7439(5) 0.2281(6) 0.2011(5) 0.0846(17) Uani 1 1 d G U . . .
H6_12 H 0.788319 0.224473 0.200683 0.102 Uiso 1 1 calc R U . . .
C5_12 C 0.7382(5) 0.2914(5) 0.1943(5) 0.0889(17) Uani 1 1 d G U . . .
C4_12 C 0.6731(6) 0.2968(5) 0.1950(5) 0.0843(17) Uani 1 1 d G U . . .
H4_12 H 0.669227 0.340048 0.190301 0.101 Uiso 1 1 calc R U . . .
C3_12 C 0.6137(5) 0.2388(6) 0.2024(4) 0.0775(15) Uani 1 1 d G U . . .
N2_12 N 0.8026(8) 0.4009(10) 0.1864(6) 0.105(2) Uani 1 1 d . U . . .
N3_12 N 0.8026(9) 0.4673(9) 0.1888(7) 0.116(3) Uani 1 1 d . U . . .
O3_12 O 0.6380(6) 0.0614(5) 0.2418(4) 0.0724(19) Uani 1 1 d . U . . .
O4_12 O 0.7454(6) 0.0925(5) 0.2150(4) 0.0723(18) Uani 1 1 d . U . . .
C8_12 C 0.6924(9) 0.1048(9) 0.2226(7) 0.0744(17) 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
Co1 O1 2.218(9) . ?
Co1 O3_1 2.044(9) . ?
Co1 O1_2 2.088(10) . ?
Co1 O2_2 2.047(10) . ?
Co1 O1_3 2.075(9) . ?
Co1 O3_12 2.035(11) 2_655 ?
O1 Co2 2.339(7) . ?
O1 Co3 2.200(9) . ?
O1 Co4 2.416(8) . ?
O2 Co5 2.362(9) . ?
O2 Co6 2.216(10) . ?
O2 Co7 2.336(9) . ?
O2 Co8 2.286(9) . ?
Co2 O1_3 2.083(10) . ?
Co2 O2_3 2.095(9) . ?
Co2 O1_4 2.068(10) . ?
Co2 O4_7 2.013(11) . ?
Co2 O4_12 1.997(10) 2_655 ?
Co3 O1_4 2.113(9) . ?
Co3 O2_4 2.118(10) . ?
Co3 O1_5 2.099(11) . ?
Co3 O1_6 2.024(10) . ?
Co3 O3_7 2.036(11) . ?
Co4 O4_1 1.986(9) . ?
Co4 O1_2 2.082(9) . ?
Co4 O1_5 2.063(9) . ?
Co4 O2_5 2.046(11) . ?
Co4 O2_6 2.027(10) . ?
Co5 O2_1 2.039(10) 2_655 ?
Co5 O2_7 2.016(10) . ?
Co5 O1_8 2.077(10) . ?
Co5 O2_8 2.078(10) . ?
Co5 O1_9 2.101(10) . ?
Co6 O1_1 2.050(10) 2_655 ?
Co6 O1_9 2.103(10) . ?
Co6 O2_9 2.121(10) . ?
Co6 O1_10 2.074(10) . ?
Co6 O1_12 2.024(10) . ?
Co7 O4_6 1.980(10) . ?
Co7 O1_10 2.119(10) . ?
Co7 O2_10 2.096(9) . ?
Co7 O1_11 2.082(9) . ?
Co7 O2_12 2.021(10) . ?
Co8 O3_6 2.020(11) . ?
Co8 O1_7 2.037(9) . ?
Co8 O1_8 2.119(10) . ?
Co8 O1_11 2.108(9) . ?
Co8 O2_11 2.089(10) . ?
N1_1 N2_1 1.269(17) . ?
N1_1 C5_1 1.420(15) . ?
C1_1 O1_1 1.266(16) . ?
C1_1 O2_1 1.261(16) . ?
C1_1 C3_1 1.437(18) . ?
N2_1 N3_1 1.270(18) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.539(16) . ?
O3_1 C8_1 1.248(16) . ?
O4_1 C8_1 1.321(16) . ?
S1_2 C6_2 1.753(9) . ?
S1_2 O2_2 1.443(10) . ?
S1_2 O3_2 1.449(10) . ?
S1_2 C2_3 1.738(8) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 O1_2 1.388(12) . ?
C2_2 C3_2 1.3900 . ?
C2_2 S1_5 1.755(8) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C4_2 C7_2 1.529(19) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C7_2 C8_2 1.37(2) . ?
C7_2 C9_2 1.61(2) . ?
C7_2 C10_2 1.38(2) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
S1_3 C6_3 1.757(9) . ?
S1_3 O2_3 1.472(10) . ?
S1_3 O3_3 1.453(10) . ?
S1_3 C2_4 1.744(8) . ?
O1_3 C1_3 1.379(11) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 C3_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C7_3 1.542(17) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C7_3 C8_3 1.506(15) . ?
C7_3 C9_3 1.533(15) . ?
C7_3 C10_3 1.541(15) . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
S1_4 C6_4 1.753(8) . ?
S1_4 O2_4 1.468(11) . ?
S1_4 O3_4 1.439(10) . ?
S1_4 C2_5 1.751(9) . ?
O1_4 C1_4 1.395(11) . ?
C1_4 C6_4 1.3900 . ?
C1_4 C2_4 1.3900 . ?
C6_4 C5_4 1.3900 . ?
C5_4 H5_4 0.9500 . ?
C5_4 C9_4 1.3900 . ?
C9_4 C3_4 1.3900 . ?
C9_4 C7_4 1.650(13) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C2_4 1.3900 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C4_4 C7_4 1.41(2) . ?
C7_4 C8_4 1.570(14) . ?
C7_4 C10_4 1.630(15) . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
O1_5 C1_5 1.396(12) . ?
C1_5 C6_5 1.3900 . ?
C1_5 C2_5 1.3900 . ?
C6_5 C5_5 1.3900 . ?
C6_5 S1_5 1.718(8) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C4_5 1.3900 . ?
C4_5 C3_5 1.3900 . ?
C4_5 C7_5 1.559(18) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C2_5 1.3900 . ?
S1_5 O2_5 1.453(10) . ?
S1_5 O3_5 1.487(11) . ?
C7_5 C8_5 1.519(14) . ?
C7_5 C9_5 1.501(14) . ?
C7_5 C10_5 1.484(14) . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_6 O1_6 1.317(17) . ?
C1_6 O2_6 1.223(17) . ?
C1_6 C3_6 1.527(14) . ?
N1_6 N2_6 1.265(18) . ?
N1_6 C5_6 1.463(15) . ?
N2_6 N3_6 1.48(2) . ?
C2_6 H2_6 0.9500 . ?
C2_6 C7_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C7_6 C6_6 1.3900 . ?
C7_6 C8_6 1.556(14) . ?
C6_6 H6_6 0.9500 . ?
C6_6 C5_6 1.3900 . ?
C5_6 C4_6 1.3900 . ?
C4_6 H4_6 0.9500 . ?
C4_6 C3_6 1.3900 . ?
O3_6 C8_6 1.245(16) . ?
O4_6 C8_6 1.223(16) . ?
O1_7 C1_7 1.269(18) . ?
N1_7 N2_7 1.294(17) . ?
N1_7 C5_7 1.434(16) . ?
C1_7 O2_7 1.211(18) . ?
C1_7 C3_7 1.556(16) . ?
N2_7 N3_7 1.329(17) . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.3900 . ?
C2_7 C7_7 1.3900 . ?
C3_7 C4_7 1.3900 . ?
C4_7 H4_7 0.9500 . ?
C4_7 C5_7 1.3900 . ?
C5_7 C6_7 1.3900 . ?
C6_7 H6_7 0.9500 . ?
C6_7 C7_7 1.3900 . ?
C7_7 C8_7 1.493(19) . ?
O3_7 C8_7 1.274(18) . ?
O4_7 C8_7 1.269(16) . ?
S1_8 C6_8 1.731(9) . ?
S1_8 O2_8 1.430(9) . ?
S1_8 O3_8 1.470(10) . ?
S1_8 C2_9 1.786(15) . ?
O1_8 C1_8 1.385(11) . ?
C1_8 C2_8 1.3900 . ?
C1_8 C6_8 1.3900 . ?
C2_8 C3_8 1.3900 . ?
C2_8 S1_11 1.764(9) . ?
C3_8 H3_8 0.9500 . ?
C3_8 C8_8 1.3900 . ?
C8_8 C5_8 1.3900 . ?
C8_8 C7_8 1.582(17) . ?
C5_8 H5_8 0.9500 . ?
C5_8 C6_8 1.3900 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C4_8 C7_8 1.45(2) . ?
C7_8 C9_8 1.42(2) . ?
C7_8 C10_8 1.55(2) . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
O1_9 C1_9 1.276(16) . ?
C1_9 C2_9 1.439(19) . ?
C1_9 C6_9 1.448(19) . ?
S1_9 O2_9 1.419(10) . ?
S1_9 O3_9 1.403(10) . ?
S1_9 C6_9 1.813(15) . ?
S1_9 C2_10 1.766(8) . ?
C2_9 C3_9 1.358(19) . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.431(17) . ?
C4_9 C7_9 1.5353 . ?
C4_9 C5_9 1.337(17) . ?
C7_9 C8_9 1.5378 . ?
C7_9 C9_9 1.5361 . ?
C7_9 C10_9 1.5367 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C5_9 H5_9 0.9500 . ?
C5_9 C6_9 1.394(19) . ?
S1_10 C6_10 1.753(9) . ?
S1_10 O2_10 1.469(9) . ?
S1_10 O3_10 1.448(10) . ?
S1_10 C2_11 1.733(15) . ?
C1_10 C6_10 1.3900 . ?
C1_10 C2_10 1.3900 . ?
C1_10 O1_10 1.394(11) . ?
C6_10 C5_10 1.3900 . ?
C5_10 H5_10 0.9500 . ?
C5_10 C4_10 1.3900 . ?
C4_10 C3_10 1.3900 . ?
C4_10 C7_10 1.546(16) . ?
C3_10 H3_10 0.9500 . ?
C3_10 C2_10 1.3900 . ?
C7_10 C8_10 1.52(2) . ?
C7_10 C9_10 1.68(2) . ?
C7_10 C10_10 1.50(2) . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
S1_11 O2_11 1.453(10) . ?
S1_11 O3_11 1.444(10) . ?
S1_11 C6_11 1.685(15) . ?
O1_11 C1_11 1.262(15) . ?
C1_11 C2_11 1.446(19) . ?
C1_11 C6_11 1.510(19) . ?
C2_11 C3_11 1.398(18) . ?
C3_11 H3_11 0.9500 . ?
C3_11 C4_11 1.366(19) . ?
C4_11 C5_11 1.433(19) . ?
C4_11 C7_11 1.55(2) . ?
C5_11 H5_11 0.9500 . ?
C5_11 C6_11 1.390(18) . ?
C7_11 C8_11 1.53(2) . ?
C7_11 C9_11 1.41(2) . ?
C7_11 C10_11 1.47(2) . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
N1_12 C5_12 1.389(16) . ?
N1_12 N2_12 1.266(18) . ?
O1_12 C1_12 1.249(18) . ?
C1_12 O2_12 1.251(18) . ?
C1_12 C3_12 1.511(18) . ?
C2_12 H2_12 0.9500 . ?
C2_12 C7_12 1.3900 . ?
C2_12 C3_12 1.3900 . ?
C7_12 C6_12 1.3900 . ?
C7_12 C8_12 1.512(19) . ?
C6_12 H6_12 0.9500 . ?
C6_12 C5_12 1.3900 . ?
C5_12 C4_12 1.3900 . ?
C4_12 H4_12 0.9500 . ?
C4_12 C3_12 1.3900 . ?
N2_12 N3_12 1.37(2) . ?
O3_12 C8_12 1.320(18) . ?
O4_12 C8_12 1.238(17) . ?

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
O3_1 Co1 O1 99.0(4) . . ?
O3_1 Co1 O1_2 93.8(4) . . ?
O3_1 Co1 O2_2 87.5(4) . . ?
O3_1 Co1 O1_3 172.7(4) . . ?
O1_2 Co1 O1 87.9(3) . . ?
O2_2 Co1 O1 172.3(4) . . ?
O2_2 Co1 O1_2 87.6(4) . . ?
O2_2 Co1 O1_3 87.2(4) . . ?
O1_3 Co1 O1 86.7(3) . . ?
O1_3 Co1 O1_2 91.0(4) . . ?
O3_12 Co1 O1 96.3(4) 2_655 . ?
O3_12 Co1 O3_1 81.4(4) 2_655 . ?
O3_12 Co1 O1_2 174.0(4) 2_655 . ?
O3_12 Co1 O2_2 88.7(4) 2_655 . ?
O3_12 Co1 O1_3 93.6(4) 2_655 . ?
Co1 O1 Co2 83.7(3) . . ?
Co1 O1 Co4 81.9(3) . . ?
Co2 O1 Co4 139.3(5) . . ?
Co3 O1 Co1 139.0(5) . . ?
Co3 O1 Co2 84.1(3) . . ?
Co3 O1 Co4 82.4(3) . . ?
Co6 O2 Co5 83.3(3) . . ?
Co6 O2 Co7 83.9(3) . . ?
Co6 O2 Co8 139.3(4) . . ?
Co7 O2 Co5 139.5(4) . . ?
Co8 O2 Co5 82.5(3) . . ?
Co8 O2 Co7 82.7(3) . . ?
O1_3 Co2 O1 83.4(3) . . ?
O1_3 Co2 O2_3 89.2(4) . . ?
O2_3 Co2 O1 169.2(4) . . ?
O1_4 Co2 O1 83.3(3) . . ?
O1_4 Co2 O1_3 88.7(4) . . ?
O1_4 Co2 O2_3 88.7(4) . . ?
O4_7 Co2 O1 98.7(4) . . ?
O4_7 Co2 O1_3 176.5(4) . . ?
O4_7 Co2 O2_3 89.0(4) . . ?
O4_7 Co2 O1_4 94.2(4) . . ?
O4_12 Co2 O1 99.1(4) 2_655 . ?
O4_12 Co2 O1_3 91.5(4) 2_655 . ?
O4_12 Co2 O2_3 88.9(4) 2_655 . ?
O4_12 Co2 O1_4 177.6(4) 2_655 . ?
O4_12 Co2 O4_7 85.4(5) 2_655 . ?
O1_4 Co3 O1 85.8(3) . . ?
O1_4 Co3 O2_4 88.0(4) . . ?
O2_4 Co3 O1 172.6(4) . . ?
O1_5 Co3 O1 87.4(3) . . ?
O1_5 Co3 O1_4 90.0(4) . . ?
O1_5 Co3 O2_4 88.6(4) . . ?
O1_6 Co3 O1 98.4(4) . . ?
O1_6 Co3 O1_4 174.8(4) . . ?
O1_6 Co3 O2_4 88.0(4) . . ?
O1_6 Co3 O1_5 93.3(4) . . ?
O1_6 Co3 O3_7 82.6(4) . . ?
O3_7 Co3 O1 96.6(4) . . ?
O3_7 Co3 O1_4 93.8(4) . . ?
O3_7 Co3 O2_4 87.8(4) . . ?
O3_7 Co3 O1_5 174.6(4) . . ?
O4_1 Co4 O1 101.4(4) . . ?
O4_1 Co4 O1_2 92.2(4) . . ?
O4_1 Co4 O1_5 175.9(4) . . ?
O4_1 Co4 O2_5 87.8(4) . . ?
O4_1 Co4 O2_6 84.9(4) . . ?
O1_2 Co4 O1 83.0(4) . . ?
O1_5 Co4 O1 82.8(4) . . ?
O1_5 Co4 O1_2 88.8(4) . . ?
O2_5 Co4 O1 167.4(4) . . ?
O2_5 Co4 O1_2 88.1(4) . . ?
O2_5 Co4 O1_5 88.2(4) . . ?
O2_6 Co4 O1 99.6(4) . . ?
O2_6 Co4 O1_2 176.4(4) . . ?
O2_6 Co4 O1_5 94.0(4) . . ?
O2_6 Co4 O2_5 89.7(4) . . ?
O2_1 Co5 O2 99.5(4) 2_655 . ?
O2_1 Co5 O1_8 175.5(4) 2_655 . ?
O2_1 Co5 O2_8 88.1(4) 2_655 . ?
O2_1 Co5 O1_9 92.0(4) 2_655 . ?
O2_7 Co5 O2 100.2(4) . . ?
O2_7 Co5 O2_1 85.9(4) . 2_655 ?
O2_7 Co5 O1_8 92.6(4) . . ?
O2_7 Co5 O2_8 88.6(4) . . ?
O2_7 Co5 O1_9 176.2(4) . . ?
O1_8 Co5 O2 85.0(4) . . ?
O1_8 Co5 O2_8 87.6(4) . . ?
O1_8 Co5 O1_9 89.3(4) . . ?
O2_8 Co5 O2 168.7(3) . . ?
O2_8 Co5 O1_9 88.1(4) . . ?
O1_9 Co5 O2 83.3(4) . . ?
O1_1 Co6 O2 97.8(4) 2_655 . ?
O1_1 Co6 O1_9 92.7(4) 2_655 . ?
O1_1 Co6 O2_9 89.3(4) 2_655 . ?
O1_1 Co6 O1_10 174.3(4) 2_655 . ?
O1_9 Co6 O2 87.0(4) . . ?
O1_9 Co6 O2_9 86.8(4) . . ?
O2_9 Co6 O2 170.7(4) . . ?
O1_10 Co6 O2 87.4(4) . . ?
O1_10 Co6 O1_9 89.8(4) . . ?
O1_10 Co6 O2_9 85.8(4) . . ?
O1_12 Co6 O2 96.5(4) . . ?
O1_12 Co6 O1_1 82.7(4) . 2_655 ?
O1_12 Co6 O1_9 174.6(4) . . ?
O1_12 Co6 O2_9 90.3(4) . . ?
O1_12 Co6 O1_10 94.4(4) . . ?
O4_6 Co7 O2 98.4(4) . . ?
O4_6 Co7 O1_10 176.4(4) . . ?
O4_6 Co7 O2_10 89.9(4) . . ?
O4_6 Co7 O1_11 93.2(4) . . ?
O4_6 Co7 O2_12 85.4(4) . . ?
O1_10 Co7 O2 83.3(3) . . ?
O2_10 Co7 O2 170.0(4) . . ?
O2_10 Co7 O1_10 88.7(4) . . ?
O1_11 Co7 O2 85.0(4) . . ?
O1_11 Co7 O1_10 90.2(4) . . ?
O1_11 Co7 O2_10 89.1(4) . . ?
O2_12 Co7 O2 98.9(4) . . ?
O2_12 Co7 O1_10 91.1(4) . . ?
O2_12 Co7 O2_10 87.1(4) . . ?
O2_12 Co7 O1_11 176.0(4) . . ?
O3_6 Co8 O2 96.1(4) . . ?
O3_6 Co8 O1_7 84.6(4) . . ?
O3_6 Co8 O1_8 176.0(4) . . ?
O3_6 Co8 O1_11 92.1(4) . . ?
O3_6 Co8 O2_11 91.4(4) . . ?
O1_7 Co8 O2 96.6(4) . . ?
O1_7 Co8 O1_8 91.8(4) . . ?
O1_7 Co8 O1_11 176.1(4) . . ?
O1_7 Co8 O2_11 89.9(4) . . ?
O1_8 Co8 O2 86.0(4) . . ?
O1_11 Co8 O2 85.6(3) . . ?
O1_11 Co8 O1_8 91.5(4) . . ?
O2_11 Co8 O2 170.4(4) . . ?
O2_11 Co8 O1_8 86.9(4) . . ?
O2_11 Co8 O1_11 88.2(4) . . ?
N2_1 N1_1 C5_1 113.0(14) . . ?
O1_1 C1_1 C3_1 117.4(14) . . ?
O2_1 C1_1 O1_1 120.9(15) . . ?
O2_1 C1_1 C3_1 120.2(14) . . ?
C1_1 O1_1 Co6 131.9(10) . 2_655 ?
C1_1 O2_1 Co5 129.8(10) . 2_655 ?
N1_1 N2_1 N3_1 164(2) . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C7_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C1_1 117.1(10) . . ?
C4_1 C3_1 C1_1 122.3(10) . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 N1_1 126.6(9) . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C6_1 C5_1 N1_1 113.2(10) . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C2_1 C7_1 C8_1 119.0(9) . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 C8_1 120.8(9) . . ?
C8_1 O3_1 Co1 127.2(10) . . ?
C8_1 O4_1 Co4 125.6(9) . . ?
O3_1 C8_1 C7_1 116.0(13) . . ?
O3_1 C8_1 O4_1 127.7(14) . . ?
O4_1 C8_1 C7_1 116.3(12) . . ?
O2_2 S1_2 C6_2 109.6(6) . . ?
O2_2 S1_2 O3_2 117.5(6) . . ?
O2_2 S1_2 C2_3 110.0(6) . . ?
O3_2 S1_2 C6_2 108.2(6) . . ?
O3_2 S1_2 C2_3 109.7(6) . . ?
C2_3 S1_2 C6_2 100.5(5) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
O1_2 C1_2 C2_2 119.6(8) . . ?
O1_2 C1_2 C6_2 120.3(8) . . ?
C1_2 C2_2 S1_5 126.3(7) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 S1_5 113.6(7) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C7_2 122.5(10) . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 C7_2 117.3(10) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C1_2 C6_2 S1_2 126.2(7) . . ?
C5_2 C6_2 S1_2 113.8(7) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
Co4 O1_2 Co1 93.6(4) . . ?
C1_2 O1_2 Co1 132.4(7) . . ?
C1_2 O1_2 Co4 132.4(8) . . ?
S1_2 O2_2 Co1 123.2(6) . . ?
C4_2 C7_2 C9_2 110.9(13) . . ?
C8_2 C7_2 C4_2 118.9(16) . . ?
C8_2 C7_2 C9_2 102.0(15) . . ?
C8_2 C7_2 C10_2 110.1(17) . . ?
C10_2 C7_2 C4_2 112.6(15) . . ?
C10_2 C7_2 C9_2 100.2(16) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O2_3 S1_3 C6_3 110.3(6) . . ?
O2_3 S1_3 C2_4 108.5(6) . . ?
O3_3 S1_3 C6_3 107.0(6) . . ?
O3_3 S1_3 O2_3 115.1(7) . . ?
O3_3 S1_3 C2_4 107.8(6) . . ?
C2_4 S1_3 C6_3 107.9(6) . . ?
Co1 O1_3 Co2 94.0(4) . . ?
C1_3 O1_3 Co1 132.9(8) . . ?
C1_3 O1_3 Co2 132.3(8) . . ?
O1_3 C1_3 C2_3 120.1(8) . . ?
O1_3 C1_3 C6_3 119.6(8) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C1_3 C2_3 S1_2 126.4(7) . . ?
C3_3 C2_3 S1_2 113.6(7) . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 C7_3 120.4(8) . . ?
C5_3 C4_3 C7_3 119.6(8) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C1_3 C6_3 S1_3 127.0(6) . . ?
C5_3 C6_3 S1_3 113.0(6) . . ?
C5_3 C6_3 C1_3 120.0 . . ?
S1_3 O2_3 Co2 118.3(6) . . ?
C8_3 C7_3 C4_3 113.7(10) . . ?
C8_3 C7_3 C9_3 107.5(12) . . ?
C8_3 C7_3 C10_3 106.0(11) . . ?
C9_3 C7_3 C4_3 114.0(10) . . ?
C9_3 C7_3 C10_3 102.5(10) . . ?
C10_3 C7_3 C4_3 112.1(11) . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
O2_4 S1_4 C6_4 108.1(6) . . ?
O2_4 S1_4 C2_5 110.7(6) . . ?
O3_4 S1_4 C6_4 108.2(6) . . ?
O3_4 S1_4 O2_4 113.0(6) . . ?
O3_4 S1_4 C2_5 109.5(7) . . ?
C2_5 S1_4 C6_4 107.2(6) . . ?
Co2 O1_4 Co3 93.3(4) . . ?
C1_4 O1_4 Co2 132.8(7) . . ?
C1_4 O1_4 Co3 131.1(7) . . ?
C6_4 C1_4 O1_4 120.9(8) . . ?
C6_4 C1_4 C2_4 120.0 . . ?
C2_4 C1_4 O1_4 119.0(8) . . ?
C1_4 C6_4 S1_4 126.6(6) . . ?
C1_4 C6_4 C5_4 120.0 . . ?
C5_4 C6_4 S1_4 113.3(6) . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C9_4 C5_4 C6_4 120.0 . . ?
C9_4 C5_4 H5_4 120.0 . . ?
C5_4 C9_4 C7_4 117.7(8) . . ?
C3_4 C9_4 C5_4 120.0 . . ?
C3_4 C9_4 C7_4 122.1(8) . . ?
C9_4 C3_4 H3_4 120.0 . . ?
C9_4 C3_4 C2_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C1_4 C2_4 S1_3 126.1(6) . . ?
C3_4 C2_4 S1_3 113.9(6) . . ?
C3_4 C2_4 C1_4 120.0 . . ?
S1_4 O2_4 Co3 118.9(6) . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C7_4 C4_4 H4A_4 109.5 . . ?
C7_4 C4_4 H4B_4 109.5 . . ?
C7_4 C4_4 H4C_4 109.5 . . ?
C4_4 C7_4 C9_4 111.4(11) . . ?
C4_4 C7_4 C8_4 114.8(12) . . ?
C4_4 C7_4 C10_4 111.1(11) . . ?
C8_4 C7_4 C9_4 108.9(10) . . ?
C8_4 C7_4 C10_4 105.1(11) . . ?
C10_4 C7_4 C9_4 104.8(10) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
Co4 O1_5 Co3 94.0(4) . . ?
C1_5 O1_5 Co3 133.8(8) . . ?
C1_5 O1_5 Co4 130.9(8) . . ?
C6_5 C1_5 O1_5 121.8(9) . . ?
C6_5 C1_5 C2_5 120.0 . . ?
C2_5 C1_5 O1_5 118.1(9) . . ?
C1_5 C6_5 S1_5 124.9(7) . . ?
C5_5 C6_5 C1_5 120.0 . . ?
C5_5 C6_5 S1_5 115.1(7) . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C5_5 C4_5 C7_5 124.1(8) . . ?
C3_5 C4_5 C5_5 120.0 . . ?
C3_5 C4_5 C7_5 114.4(8) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C4_5 C3_5 C2_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C1_5 C2_5 S1_4 128.3(7) . . ?
C3_5 C2_5 S1_4 111.7(7) . . ?
C3_5 C2_5 C1_5 120.0 . . ?
C6_5 S1_5 C2_2 108.5(5) . . ?
O2_5 S1_5 C2_2 107.9(6) . . ?
O2_5 S1_5 C6_5 109.1(6) . . ?
O2_5 S1_5 O3_5 117.5(6) . . ?
O3_5 S1_5 C2_2 106.7(6) . . ?
O3_5 S1_5 C6_5 106.8(6) . . ?
S1_5 O2_5 Co4 122.1(6) . . ?
C8_5 C7_5 C4_5 109.5(11) . . ?
C9_5 C7_5 C4_5 110.8(11) . . ?
C9_5 C7_5 C8_5 108.9(11) . . ?
C10_5 C7_5 C4_5 110.0(11) . . ?
C10_5 C7_5 C8_5 106.4(11) . . ?
C10_5 C7_5 C9_5 111.1(12) . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C7_5 C10_5 H10A_5 109.5 . . ?
C7_5 C10_5 H10B_5 109.5 . . ?
C7_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
O1_6 C1_6 C3_6 112.6(13) . . ?
O2_6 C1_6 O1_6 128.8(14) . . ?
O2_6 C1_6 C3_6 118.2(14) . . ?
C1_6 O1_6 Co3 126.8(9) . . ?
N2_6 N1_6 C5_6 119.7(14) . . ?
N1_6 N2_6 N3_6 176.5(18) . . ?
C1_6 O2_6 Co4 124.9(10) . . ?
C7_6 C2_6 H2_6 120.0 . . ?
C7_6 C2_6 C3_6 120.0 . . ?
C3_6 C2_6 H2_6 120.0 . . ?
C2_6 C7_6 C6_6 120.0 . . ?
C2_6 C7_6 C8_6 122.3(9) . . ?
C6_6 C7_6 C8_6 117.4(9) . . ?
C7_6 C6_6 H6_6 120.0 . . ?
C7_6 C6_6 C5_6 120.0 . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C6_6 C5_6 N1_6 115.8(9) . . ?
C4_6 C5_6 N1_6 123.9(10) . . ?
C4_6 C5_6 C6_6 120.0 . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C2_6 C3_6 C1_6 120.4(10) . . ?
C4_6 C3_6 C1_6 119.4(10) . . ?
C4_6 C3_6 C2_6 120.0 . . ?
C8_6 O3_6 Co8 129.7(10) . . ?
C8_6 O4_6 Co7 128.7(10) . . ?
O3_6 C8_6 C7_6 113.5(13) . . ?
O4_6 C8_6 C7_6 120.5(14) . . ?
O4_6 C8_6 O3_6 125.8(14) . . ?
C1_7 O1_7 Co8 127.6(11) . . ?
N2_7 N1_7 C5_7 114.3(15) . . ?
O1_7 C1_7 C3_7 111.3(15) . . ?
O2_7 C1_7 O1_7 129.9(15) . . ?
O2_7 C1_7 C3_7 118.7(15) . . ?
N1_7 N2_7 N3_7 165.7(19) . . ?
C1_7 O2_7 Co5 125.1(11) . . ?
C3_7 C2_7 H2_7 120.0 . . ?
C3_7 C2_7 C7_7 120.0 . . ?
C7_7 C2_7 H2_7 120.0 . . ?
C2_7 C3_7 C1_7 122.6(10) . . ?
C2_7 C3_7 C4_7 120.0 . . ?
C4_7 C3_7 C1_7 117.4(10) . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C3_7 C4_7 C5_7 120.0 . . ?
C5_7 C4_7 H4_7 120.0 . . ?
C4_7 C5_7 N1_7 115.7(10) . . ?
C6_7 C5_7 N1_7 124.2(10) . . ?
C6_7 C5_7 C4_7 120.0 . . ?
C5_7 C6_7 H6_7 120.0 . . ?
C5_7 C6_7 C7_7 120.0 . . ?
C7_7 C6_7 H6_7 120.0 . . ?
C2_7 C7_7 C8_7 119.5(10) . . ?
C6_7 C7_7 C2_7 120.0 . . ?
C6_7 C7_7 C8_7 120.5(10) . . ?
C8_7 O3_7 Co3 129.6(10) . . ?
C8_7 O4_7 Co2 127.4(11) . . ?
O3_7 C8_7 C7_7 116.7(13) . . ?
O4_7 C8_7 C7_7 118.5(15) . . ?
O4_7 C8_7 O3_7 124.6(17) . . ?
C6_8 S1_8 C2_9 106.4(6) . . ?
O2_8 S1_8 C6_8 109.0(6) . . ?
O2_8 S1_8 O3_8 116.4(6) . . ?
O2_8 S1_8 C2_9 110.3(7) . . ?
O3_8 S1_8 C6_8 106.1(6) . . ?
O3_8 S1_8 C2_9 108.1(7) . . ?
Co5 O1_8 Co8 93.8(4) . . ?
C1_8 O1_8 Co5 132.8(8) . . ?
C1_8 O1_8 Co8 132.3(8) . . ?
O1_8 C1_8 C2_8 120.7(9) . . ?
O1_8 C1_8 C6_8 119.2(9) . . ?
C2_8 C1_8 C6_8 120.0 . . ?
C1_8 C2_8 C3_8 120.0 . . ?
C1_8 C2_8 S1_11 125.6(7) . . ?
C3_8 C2_8 S1_11 114.4(7) . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C8_8 C3_8 C2_8 120.0 . . ?
C8_8 C3_8 H3_8 120.0 . . ?
C3_8 C8_8 C7_8 117.5(10) . . ?
C5_8 C8_8 C3_8 120.0 . . ?
C5_8 C8_8 C7_8 122.4(10) . . ?
C8_8 C5_8 H5_8 120.0 . . ?
C8_8 C5_8 C6_8 120.0 . . ?
C6_8 C5_8 H5_8 120.0 . . ?
C1_8 C6_8 S1_8 126.9(7) . . ?
C5_8 C6_8 S1_8 113.1(7) . . ?
C5_8 C6_8 C1_8 120.0 . . ?
S1_8 O2_8 Co5 121.1(6) . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C7_8 C4_8 H4A_8 109.5 . . ?
C7_8 C4_8 H4B_8 109.5 . . ?
C7_8 C4_8 H4C_8 109.5 . . ?
C4_8 C7_8 C8_8 113.6(14) . . ?
C4_8 C7_8 C10_8 115.8(16) . . ?
C9_8 C7_8 C8_8 106.6(13) . . ?
C9_8 C7_8 C4_8 99.6(14) . . ?
C9_8 C7_8 C10_8 122.1(16) . . ?
C10_8 C7_8 C8_8 99.4(12) . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C7_8 C10_8 H10A_8 109.5 . . ?
C7_8 C10_8 H10B_8 109.5 . . ?
C7_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
Co5 O1_9 Co6 92.8(4) . . ?
C1_9 O1_9 Co5 131.4(9) . . ?
C1_9 O1_9 Co6 133.3(10) . . ?
O1_9 C1_9 C2_9 125.0(14) . . ?
O1_9 C1_9 C6_9 125.8(14) . . ?
C2_9 C1_9 C6_9 108.4(14) . . ?
O2_9 S1_9 C6_9 111.5(6) . . ?
O2_9 S1_9 C2_10 111.5(6) . . ?
O3_9 S1_9 O2_9 116.5(6) . . ?
O3_9 S1_9 C6_9 106.1(7) . . ?
O3_9 S1_9 C2_10 107.3(6) . . ?
C2_10 S1_9 C6_9 102.8(6) . . ?
S1_9 O2_9 Co6 120.9(6) . . ?
C1_9 C2_9 S1_8 120.6(12) . . ?
C3_9 C2_9 S1_8 113.6(12) . . ?
C3_9 C2_9 C1_9 125.7(15) . . ?
C2_9 C3_9 H3_9 118.8 . . ?
C2_9 C3_9 C4_9 122.4(14) . . ?
C4_9 C3_9 H3_9 118.8 . . ?
C3_9 C4_9 C7_9 121.5(9) . . ?
C5_9 C4_9 C3_9 114.0(11) . . ?
C5_9 C4_9 C7_9 124.3(10) . . ?
C4_9 C7_9 C8_9 109.5 . . ?
C4_9 C7_9 C9_9 109.5 . . ?
C4_9 C7_9 C10_9 109.5 . . ?
C9_9 C7_9 C8_9 109.4 . . ?
C9_9 C7_9 C10_9 109.5 . . ?
C10_9 C7_9 C8_9 109.4 . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C4_9 C5_9 H5_9 118.3 . . ?
C4_9 C5_9 C6_9 123.5(14) . . ?
C6_9 C5_9 H5_9 118.3 . . ?
C1_9 C6_9 S1_9 118.5(12) . . ?
C5_9 C6_9 C1_9 125.0(14) . . ?
C5_9 C6_9 S1_9 116.5(12) . . ?
O2_10 S1_10 C6_10 109.9(6) . . ?
O2_10 S1_10 C2_11 111.8(7) . . ?
O3_10 S1_10 C6_10 107.5(6) . . ?
O3_10 S1_10 O2_10 114.3(6) . . ?
O3_10 S1_10 C2_11 106.8(7) . . ?
C2_11 S1_10 C6_10 106.1(7) . . ?
C6_10 C1_10 C2_10 120.0 . . ?
C6_10 C1_10 O1_10 122.0(8) . . ?
C2_10 C1_10 O1_10 117.8(8) . . ?
C1_10 C6_10 S1_10 125.9(6) . . ?
C5_10 C6_10 S1_10 114.1(6) . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C6_10 C5_10 C4_10 120.0 . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C5_10 C4_10 C7_10 121.0(10) . . ?
C3_10 C4_10 C5_10 120.0 . . ?
C3_10 C4_10 C7_10 119.0(10) . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C1_10 C2_10 S1_9 125.8(6) . . ?
C3_10 C2_10 S1_9 114.2(6) . . ?
C3_10 C2_10 C1_10 120.0 . . ?
Co6 O1_10 Co7 93.1(4) . . ?
C1_10 O1_10 Co6 136.5(8) . . ?
C1_10 O1_10 Co7 129.7(8) . . ?
S1_10 O2_10 Co7 118.1(6) . . ?
C4_10 C7_10 C9_10 108.5(12) . . ?
C8_10 C7_10 C4_10 113.3(13) . . ?
C8_10 C7_10 C9_10 111.2(14) . . ?
C10_10 C7_10 C4_10 109.9(13) . . ?
C10_10 C7_10 C8_10 110.7(14) . . ?
C10_10 C7_10 C9_10 102.6(13) . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C7_10 C9_10 H9A_10 109.5 . . ?
C7_10 C9_10 H9B_10 109.5 . . ?
C7_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C7_10 C10_10 H10A_10 109.5 . . ?
C7_10 C10_10 H10B_10 109.5 . . ?
C7_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
O2_11 S1_11 C2_8 109.0(6) . . ?
O2_11 S1_11 C6_11 111.6(7) . . ?
O3_11 S1_11 C2_8 106.7(6) . . ?
O3_11 S1_11 O2_11 114.2(6) . . ?
O3_11 S1_11 C6_11 109.1(7) . . ?
C6_11 S1_11 C2_8 105.8(7) . . ?
Co7 O1_11 Co8 93.6(4) . . ?
C1_11 O1_11 Co7 131.9(9) . . ?
C1_11 O1_11 Co8 133.1(10) . . ?
O1_11 C1_11 C2_11 125.8(14) . . ?
O1_11 C1_11 C6_11 121.3(13) . . ?
C2_11 C1_11 C6_11 112.7(13) . . ?
C1_11 C2_11 S1_10 120.4(11) . . ?
C3_11 C2_11 S1_10 115.7(11) . . ?
C3_11 C2_11 C1_11 123.7(14) . . ?
S1_11 O2_11 Co8 120.2(6) . . ?
C2_11 C3_11 H3_11 118.0 . . ?
C4_11 C3_11 C2_11 124.0(15) . . ?
C4_11 C3_11 H3_11 118.0 . . ?
C3_11 C4_11 C5_11 114.4(14) . . ?
C3_11 C4_11 C7_11 121.3(14) . . ?
C5_11 C4_11 C7_11 123.3(15) . . ?
C4_11 C5_11 H5_11 117.1 . . ?
C6_11 C5_11 C4_11 125.7(15) . . ?
C6_11 C5_11 H5_11 117.1 . . ?
C1_11 C6_11 S1_11 124.0(11) . . ?
C5_11 C6_11 S1_11 116.8(12) . . ?
C5_11 C6_11 C1_11 119.2(14) . . ?
C8_11 C7_11 C4_11 108.9(14) . . ?
C9_11 C7_11 C4_11 110.3(16) . . ?
C9_11 C7_11 C8_11 116.5(15) . . ?
C9_11 C7_11 C10_11 111.9(15) . . ?
C10_11 C7_11 C4_11 108.0(13) . . ?
C10_11 C7_11 C8_11 100.5(15) . . ?
C7_11 C8_11 H8A_11 109.5 . . ?
C7_11 C8_11 H8B_11 109.5 . . ?
C7_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C7_11 C9_11 H9A_11 109.5 . . ?
C7_11 C9_11 H9B_11 109.5 . . ?
C7_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C7_11 C10_11 H10A_11 109.5 . . ?
C7_11 C10_11 H10B_11 109.5 . . ?
C7_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
N2_12 N1_12 C5_12 110.5(15) . . ?
C1_12 O1_12 Co6 126.9(11) . . ?
O1_12 C1_12 O2_12 128.8(16) . . ?
O1_12 C1_12 C3_12 113.3(15) . . ?
O2_12 C1_12 C3_12 117.8(15) . . ?
C1_12 O2_12 Co7 126.4(11) . . ?
C7_12 C2_12 H2_12 120.0 . . ?
C7_12 C2_12 C3_12 120.0 . . ?
C3_12 C2_12 H2_12 120.0 . . ?
C2_12 C7_12 C8_12 119.7(10) . . ?
C6_12 C7_12 C2_12 120.0 . . ?
C6_12 C7_12 C8_12 119.8(10) . . ?
C7_12 C6_12 H6_12 120.0 . . ?
C7_12 C6_12 C5_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
N1_12 C5_12 C6_12 109.7(11) . . ?
N1_12 C5_12 C4_12 129.9(11) . . ?
C4_12 C5_12 C6_12 120.0 . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C5_12 C4_12 C3_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C2_12 C3_12 C1_12 119.5(10) . . ?
C4_12 C3_12 C1_12 120.2(10) . . ?
C4_12 C3_12 C2_12 120.0 . . ?
N1_12 N2_12 N3_12 178(2) . . ?
C8_12 O3_12 Co1 128.5(10) . 2_655 ?
C8_12 O4_12 Co2 130.4(12) . 2_655 ?
O3_12 C8_12 C7_12 115.2(14) . . ?
O4_12 C8_12 C7_12 121.6(16) . . ?
O4_12 C8_12 O3_12 123.2(16) . . ?

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 O3_1 C8_1 C7_1 176.9(8) . . . . ?
Co1 O3_1 C8_1 O4_1 -2(3) . . . . ?
Co1 O1_3 C1_3 C2_3 -6.2(14) . . . . ?
Co1 O1_3 C1_3 C6_3 179.7(7) . . . . ?
Co1 O3_12 C8_12 C7_12 178.1(9) 2_655 . . . ?
Co1 O3_12 C8_12 O4_12 0(3) 2_655 . . . ?
Co2 O1_3 C1_3 C2_3 -173.1(6) . . . . ?
Co2 O1_3 C1_3 C6_3 12.7(13) . . . . ?
Co2 O1_4 C1_4 C6_4 167.4(7) . . . . ?
Co2 O1_4 C1_4 C2_4 -16.3(14) . . . . ?
Co2 O4_7 C8_7 C7_7 -171.7(9) . . . . ?
Co2 O4_7 C8_7 O3_7 12(2) . . . . ?
Co2 O4_12 C8_12 C7_12 -169.9(10) 2_655 . . . ?
Co2 O4_12 C8_12 O3_12 8(3) 2_655 . . . ?
Co3 O1_4 C1_4 C6_4 11.5(14) . . . . ?
Co3 O1_4 C1_4 C2_4 -172.3(7) . . . . ?
Co3 O1_5 C1_5 C6_5 175.6(6) . . . . ?
Co3 O1_5 C1_5 C2_5 -5.7(12) . . . . ?
Co3 O3_7 C8_7 C7_7 176.1(8) . . . . ?
Co3 O3_7 C8_7 O4_7 -8(3) . . . . ?
Co4 O4_1 C8_1 C7_1 -169.3(9) . . . . ?
Co4 O4_1 C8_1 O3_1 9(2) . . . . ?
Co4 O1_5 C1_5 C6_5 12.3(13) . . . . ?
Co4 O1_5 C1_5 C2_5 -168.9(6) . . . . ?
Co5 O1_8 C1_8 C2_8 -173.9(6) . . . . ?
Co5 O1_8 C1_8 C6_8 10.4(12) . . . . ?
Co5 O1_9 C1_9 C2_9 -18(2) . . . . ?
Co5 O1_9 C1_9 C6_9 173.3(11) . . . . ?
Co6 O1_9 C1_9 C2_9 -175.6(11) . . . . ?
Co6 O1_9 C1_9 C6_9 16(2) . . . . ?
Co6 O1_12 C1_12 O2_12 -4(3) . . . . ?
Co6 O1_12 C1_12 C3_12 174.1(8) . . . . ?
Co7 O4_6 C8_6 C7_6 -175.4(8) . . . . ?
Co7 O4_6 C8_6 O3_6 10(2) . . . . ?
Co7 O1_11 C1_11 C2_11 -11(3) . . . . ?
Co7 O1_11 C1_11 C6_11 174.5(10) . . . . ?
Co8 O3_6 C8_6 C7_6 177.8(7) . . . . ?
Co8 O3_6 C8_6 O4_6 -7(2) . . . . ?
Co8 O1_7 C1_7 O2_7 8(3) . . . . ?
Co8 O1_7 C1_7 C3_7 -176.6(7) . . . . ?
Co8 O1_8 C1_8 C2_8 -9.1(12) . . . . ?
Co8 O1_8 C1_8 C6_8 175.2(6) . . . . ?
Co8 O1_11 C1_11 C2_11 -173.0(12) . . . . ?
Co8 O1_11 C1_11 C6_11 12(2) . . . . ?
N1_1 C5_1 C6_1 C7_1 174.9(12) . . . . ?
C1_1 C3_1 C4_1 C5_1 -171.4(13) . . . . ?
O1_1 C1_1 O2_1 Co5 -15(3) . . . 2_655 ?
O1_1 C1_1 C3_1 C2_1 27.8(19) . . . . ?
O1_1 C1_1 C3_1 C4_1 -160.6(12) . . . . ?
O2_1 C1_1 O1_1 Co6 10(3) . . . 2_655 ?
O2_1 C1_1 C3_1 C2_1 -166.1(12) . . . . ?
O2_1 C1_1 C3_1 C4_1 6(2) . . . . ?
N2_1 N1_1 C5_1 C4_1 -5(2) . . . . ?
N2_1 N1_1 C5_1 C6_1 -179.5(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C7_1 C8_1 O3_1 -10.0(18) . . . . ?
C2_1 C7_1 C8_1 O4_1 168.9(11) . . . . ?
C3_1 C1_1 O1_1 Co6 175.9(9) . . . 2_655 ?
C3_1 C1_1 O2_1 Co5 179.2(10) . . . 2_655 ?
C3_1 C2_1 C7_1 C6_1 0.0 . . . . ?
C3_1 C2_1 C7_1 C8_1 174.5(11) . . . . ?
C3_1 C4_1 C5_1 N1_1 -174.2(14) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C7_1 0.0 . . . . ?
C5_1 N1_1 N2_1 N3_1 111(6) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.0 . . . . ?
C5_1 C6_1 C7_1 C8_1 -174.4(12) . . . . ?
C6_1 C7_1 C8_1 O3_1 164.4(12) . . . . ?
C6_1 C7_1 C8_1 O4_1 -16.6(18) . . . . ?
C7_1 C2_1 C3_1 C1_1 171.8(12) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.0 . . . . ?
S1_2 C2_3 C3_3 C4_3 -179.2(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C1_2 C2_2 S1_5 C6_5 -83.5(8) . . . . ?
C1_2 C2_2 S1_5 O2_5 34.6(8) . . . . ?
C1_2 C2_2 S1_5 O3_5 161.7(6) . . . . ?
C2_2 C1_2 C6_2 S1_2 179.0(8) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C2_2 C1_2 O1_2 Co1 -174.3(6) . . . . ?
C2_2 C1_2 O1_2 Co4 -12.8(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C7_2 175.3(12) . . . . ?
C2_2 S1_5 O2_5 Co4 -59.1(8) . . . . ?
C3_2 C2_2 S1_5 C6_5 93.9(7) . . . . ?
C3_2 C2_2 S1_5 O2_5 -148.0(6) . . . . ?
C3_2 C2_2 S1_5 O3_5 -20.9(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C7_2 C8_2 -164.2(14) . . . . ?
C3_2 C4_2 C7_2 C9_2 -46.5(16) . . . . ?
C3_2 C4_2 C7_2 C10_2 64.9(18) . . . . ?
C4_2 C5_2 C6_2 S1_2 -179.1(7) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C5_2 C4_2 C7_2 C8_2 11(2) . . . . ?
C5_2 C4_2 C7_2 C9_2 129.0(11) . . . . ?
C5_2 C4_2 C7_2 C10_2 -119.7(14) . . . . ?
C6_2 S1_2 O2_2 Co1 55.5(8) . . . . ?
C6_2 S1_2 C2_3 C1_3 -90.9(7) . . . . ?
C6_2 S1_2 C2_3 C3_3 88.3(6) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C6_2 C1_2 C2_2 S1_5 177.2(8) . . . . ?
C6_2 C1_2 O1_2 Co1 9.1(13) . . . . ?
C6_2 C1_2 O1_2 Co4 170.6(6) . . . . ?
O1_2 C1_2 C2_2 C3_2 -176.6(10) . . . . ?
O1_2 C1_2 C2_2 S1_5 0.6(10) . . . . ?
O1_2 C1_2 C6_2 S1_2 -4.4(9) . . . . ?
O1_2 C1_2 C6_2 C5_2 176.6(10) . . . . ?
O2_2 S1_2 C6_2 C1_2 -27.2(8) . . . . ?
O2_2 S1_2 C6_2 C5_2 151.9(6) . . . . ?
O2_2 S1_2 C2_3 C1_3 24.6(8) . . . . ?
O2_2 S1_2 C2_3 C3_3 -156.2(6) . . . . ?
O3_2 S1_2 C6_2 C1_2 -156.5(6) . . . . ?
O3_2 S1_2 C6_2 C5_2 22.6(7) . . . . ?
O3_2 S1_2 O2_2 Co1 179.4(6) . . . . ?
O3_2 S1_2 C2_3 C1_3 155.3(7) . . . . ?
O3_2 S1_2 C2_3 C3_3 -25.5(8) . . . . ?
C7_2 C4_2 C5_2 C6_2 -175.6(11) . . . . ?
O1_3 C1_3 C2_3 S1_2 5.0(10) . . . . ?
O1_3 C1_3 C2_3 C3_3 -174.1(10) . . . . ?
O1_3 C1_3 C6_3 S1_3 -6.4(10) . . . . ?
O1_3 C1_3 C6_3 C5_3 174.1(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 S1_2 C6_2 C1_2 88.6(7) . . . . ?
C2_3 S1_2 C6_2 C5_2 -92.3(6) . . . . ?
C2_3 S1_2 O2_2 Co1 -54.2(8) . . . . ?
C2_3 C1_3 C6_3 S1_3 179.4(8) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C7_3 -179.9(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C3_3 C4_3 C7_3 C8_3 -15.5(13) . . . . ?
C3_3 C4_3 C7_3 C9_3 -139.3(9) . . . . ?
C3_3 C4_3 C7_3 C10_3 104.8(10) . . . . ?
C4_3 C5_3 C6_3 S1_3 -179.5(7) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C5_3 C4_3 C7_3 C8_3 164.6(9) . . . . ?
C5_3 C4_3 C7_3 C9_3 40.8(12) . . . . ?
C5_3 C4_3 C7_3 C10_3 -75.2(11) . . . . ?
C6_3 S1_3 O2_3 Co2 56.7(7) . . . . ?
C6_3 S1_3 C2_4 C1_4 -80.3(8) . . . . ?
C6_3 S1_3 C2_4 C3_4 96.6(7) . . . . ?
C6_3 C1_3 C2_3 S1_2 179.1(9) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
O2_3 S1_3 C6_3 C1_3 -29.8(8) . . . . ?
O2_3 S1_3 C6_3 C5_3 149.7(6) . . . . ?
O2_3 S1_3 C2_4 C1_4 39.2(9) . . . . ?
O2_3 S1_3 C2_4 C3_4 -143.9(6) . . . . ?
O3_3 S1_3 C6_3 C1_3 -155.6(7) . . . . ?
O3_3 S1_3 C6_3 C5_3 23.9(7) . . . . ?
O3_3 S1_3 O2_3 Co2 177.8(5) . . . . ?
O3_3 S1_3 C2_4 C1_4 164.4(7) . . . . ?
O3_3 S1_3 C2_4 C3_4 -18.7(8) . . . . ?
C7_3 C4_3 C5_3 C6_3 179.9(9) . . . . ?
S1_4 C6_4 C5_4 C9_4 177.4(8) . . . . ?
O1_4 C1_4 C6_4 S1_4 -0.8(11) . . . . ?
O1_4 C1_4 C6_4 C5_4 176.2(11) . . . . ?
O1_4 C1_4 C2_4 S1_3 0.5(11) . . . . ?
O1_4 C1_4 C2_4 C3_4 -176.2(11) . . . . ?
C1_4 C6_4 C5_4 C9_4 0.0 . . . . ?
C6_4 S1_4 O2_4 Co3 61.3(8) . . . . ?
C6_4 S1_4 C2_5 C1_5 -83.7(7) . . . . ?
C6_4 S1_4 C2_5 C3_5 93.7(6) . . . . ?
C6_4 C1_4 C2_4 S1_3 176.7(9) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C6_4 C5_4 C9_4 C3_4 0.0 . . . . ?
C6_4 C5_4 C9_4 C7_4 174.7(10) . . . . ?
C5_4 C9_4 C3_4 C2_4 0.0 . . . . ?
C5_4 C9_4 C7_4 C4_4 44.7(12) . . . . ?
C5_4 C9_4 C7_4 C8_4 172.3(10) . . . . ?
C5_4 C9_4 C7_4 C10_4 -75.6(13) . . . . ?
C9_4 C3_4 C2_4 S1_3 -177.1(8) . . . . ?
C9_4 C3_4 C2_4 C1_4 0.0 . . . . ?
C3_4 C9_4 C7_4 C4_4 -140.8(10) . . . . ?
C3_4 C9_4 C7_4 C8_4 -13.1(15) . . . . ?
C3_4 C9_4 C7_4 C10_4 98.9(10) . . . . ?
C2_4 S1_3 C6_3 C1_3 88.6(7) . . . . ?
C2_4 S1_3 C6_3 C5_3 -92.0(6) . . . . ?
C2_4 S1_3 O2_3 Co2 -61.3(7) . . . . ?
C2_4 C1_4 C6_4 S1_4 -177.0(10) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
O2_4 S1_4 C6_4 C1_4 -36.6(9) . . . . ?
O2_4 S1_4 C6_4 C5_4 146.2(6) . . . . ?
O2_4 S1_4 C2_5 C1_5 34.0(8) . . . . ?
O2_4 S1_4 C2_5 C3_5 -148.6(6) . . . . ?
O3_4 S1_4 C6_4 C1_4 -159.3(8) . . . . ?
O3_4 S1_4 C6_4 C5_4 23.6(8) . . . . ?
O3_4 S1_4 O2_4 Co3 -179.0(6) . . . . ?
O3_4 S1_4 C2_5 C1_5 159.1(7) . . . . ?
O3_4 S1_4 C2_5 C3_5 -23.5(7) . . . . ?
C7_4 C9_4 C3_4 C2_4 -174.4(10) . . . . ?
O1_5 C1_5 C6_5 C5_5 178.7(9) . . . . ?
O1_5 C1_5 C6_5 S1_5 -2.2(10) . . . . ?
O1_5 C1_5 C2_5 S1_4 -1.6(9) . . . . ?
O1_5 C1_5 C2_5 C3_5 -178.7(9) . . . . ?
C1_5 C6_5 C5_5 C4_5 0.0 . . . . ?
C1_5 C6_5 S1_5 C2_2 84.5(7) . . . . ?
C1_5 C6_5 S1_5 O2_5 -32.8(8) . . . . ?
C1_5 C6_5 S1_5 O3_5 -160.8(6) . . . . ?
C6_5 C1_5 C2_5 S1_4 177.2(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 0.0 . . . . ?
C6_5 C5_5 C4_5 C3_5 0.0 . . . . ?
C6_5 C5_5 C4_5 C7_5 165.2(9) . . . . ?
C6_5 S1_5 O2_5 Co4 58.7(8) . . . . ?
C5_5 C6_5 S1_5 C2_2 -96.3(6) . . . . ?
C5_5 C6_5 S1_5 O2_5 146.4(6) . . . . ?
C5_5 C6_5 S1_5 O3_5 18.4(7) . . . . ?
C5_5 C4_5 C3_5 C2_5 0.0 . . . . ?
C5_5 C4_5 C7_5 C8_5 -96.0(10) . . . . ?
C5_5 C4_5 C7_5 C9_5 143.8(9) . . . . ?
C5_5 C4_5 C7_5 C10_5 20.6(12) . . . . ?
C4_5 C3_5 C2_5 S1_4 -177.6(7) . . . . ?
C4_5 C3_5 C2_5 C1_5 0.0 . . . . ?
C3_5 C4_5 C7_5 C8_5 69.9(10) . . . . ?
C3_5 C4_5 C7_5 C9_5 -50.2(11) . . . . ?
C3_5 C4_5 C7_5 C10_5 -173.5(8) . . . . ?
C2_5 S1_4 C6_4 C1_4 82.8(8) . . . . ?
C2_5 S1_4 C6_4 C5_4 -94.4(7) . . . . ?
C2_5 S1_4 O2_4 Co3 -55.9(8) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.0 . . . . ?
C2_5 C1_5 C6_5 S1_5 179.1(8) . . . . ?
S1_5 C2_2 C3_2 C4_2 -177.6(7) . . . . ?
S1_5 C6_5 C5_5 C4_5 -179.2(7) . . . . ?
O3_5 S1_5 O2_5 Co4 -179.6(6) . . . . ?
C7_5 C4_5 C3_5 C2_5 -166.6(8) . . . . ?
O1_6 C1_6 O2_6 Co4 -14(3) . . . . ?
O1_6 C1_6 C3_6 C2_6 14.3(18) . . . . ?
O1_6 C1_6 C3_6 C4_6 -171.1(11) . . . . ?
N1_6 C5_6 C4_6 C3_6 -174.4(13) . . . . ?
N2_6 N1_6 C5_6 C6_6 -167.6(14) . . . . ?
N2_6 N1_6 C5_6 C4_6 7(2) . . . . ?
O2_6 C1_6 O1_6 Co3 10(3) . . . . ?
O2_6 C1_6 C3_6 C2_6 -172.5(12) . . . . ?
O2_6 C1_6 C3_6 C4_6 2(2) . . . . ?
C2_6 C7_6 C6_6 C5_6 0.0 . . . . ?
C2_6 C7_6 C8_6 O3_6 -15.9(17) . . . . ?
C2_6 C7_6 C8_6 O4_6 168.7(11) . . . . ?
C7_6 C2_6 C3_6 C1_6 174.6(12) . . . . ?
C7_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C7_6 C6_6 C5_6 N1_6 174.8(12) . . . . ?
C7_6 C6_6 C5_6 C4_6 0.0 . . . . ?
C6_6 C7_6 C8_6 O3_6 170.0(10) . . . . ?
C6_6 C7_6 C8_6 O4_6 -5.4(18) . . . . ?
C6_6 C5_6 C4_6 C3_6 0.0 . . . . ?
C5_6 C4_6 C3_6 C1_6 -174.6(12) . . . . ?
C5_6 C4_6 C3_6 C2_6 0.0 . . . . ?
C3_6 C1_6 O1_6 Co3 -177.8(8) . . . . ?
C3_6 C1_6 O2_6 Co4 174.2(9) . . . . ?
C3_6 C2_6 C7_6 C6_6 0.0 . . . . ?
C3_6 C2_6 C7_6 C8_6 -174.0(11) . . . . ?
C8_6 C7_6 C6_6 C5_6 174.3(11) . . . . ?
O1_7 C1_7 O2_7 Co5 -13(3) . . . . ?
O1_7 C1_7 C3_7 C2_7 15.1(17) . . . . ?
O1_7 C1_7 C3_7 C4_7 -167.1(10) . . . . ?
N1_7 C5_7 C6_7 C7_7 -175.0(13) . . . . ?
C1_7 C3_7 C4_7 C5_7 -177.9(10) . . . . ?
N2_7 N1_7 C5_7 C4_7 169.3(12) . . . . ?
N2_7 N1_7 C5_7 C6_7 -15(2) . . . . ?
O2_7 C1_7 C3_7 C2_7 -168.6(12) . . . . ?
O2_7 C1_7 C3_7 C4_7 9.2(18) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.0 . . . . ?
C2_7 C7_7 C8_7 O3_7 -13.6(18) . . . . ?
C2_7 C7_7 C8_7 O4_7 170.2(11) . . . . ?
C3_7 C1_7 O2_7 Co5 172.0(8) . . . . ?
C3_7 C2_7 C7_7 C6_7 0.0 . . . . ?
C3_7 C2_7 C7_7 C8_7 -178.7(12) . . . . ?
C3_7 C4_7 C5_7 N1_7 175.4(12) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.0 . . . . ?
C4_7 C5_7 C6_7 C7_7 0.0 . . . . ?
C5_7 N1_7 N2_7 N3_7 157(7) . . . . ?
C5_7 C6_7 C7_7 C2_7 0.0 . . . . ?
C5_7 C6_7 C7_7 C8_7 178.7(12) . . . . ?
C6_7 C7_7 C8_7 O3_7 167.8(11) . . . . ?
C6_7 C7_7 C8_7 O4_7 -8.5(19) . . . . ?
C7_7 C2_7 C3_7 C1_7 177.8(11) . . . . ?
C7_7 C2_7 C3_7 C4_7 0.0 . . . . ?
S1_8 C2_9 C3_9 C4_9 -175.4(12) . . . . ?
O1_8 C1_8 C2_8 C3_8 -175.6(9) . . . . ?
O1_8 C1_8 C2_8 S1_11 2.3(9) . . . . ?
O1_8 C1_8 C6_8 S1_8 -1.0(9) . . . . ?
O1_8 C1_8 C6_8 C5_8 175.7(9) . . . . ?
C1_8 C2_8 C3_8 C8_8 0.0 . . . . ?
C1_8 C2_8 S1_11 O2_11 32.8(8) . . . . ?
C1_8 C2_8 S1_11 O3_11 156.6(6) . . . . ?
C1_8 C2_8 S1_11 C6_11 -87.3(8) . . . . ?
C2_8 C1_8 C6_8 S1_8 -176.7(8) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.0 . . . . ?
C2_8 C3_8 C8_8 C5_8 0.0 . . . . ?
C2_8 C3_8 C8_8 C7_8 -176.5(10) . . . . ?
C2_8 S1_11 O2_11 Co8 -60.7(7) . . . . ?
C2_8 S1_11 C6_11 C1_11 89.2(15) . . . . ?
C2_8 S1_11 C6_11 C5_11 -91.4(14) . . . . ?
C3_8 C2_8 S1_11 O2_11 -149.1(6) . . . . ?
C3_8 C2_8 S1_11 O3_11 -25.3(7) . . . . ?
C3_8 C2_8 S1_11 C6_11 90.7(7) . . . . ?
C3_8 C8_8 C5_8 C6_8 0.0 . . . . ?
C3_8 C8_8 C7_8 C4_8 -29.2(17) . . . . ?
C3_8 C8_8 C7_8 C9_8 -137.9(11) . . . . ?
C3_8 C8_8 C7_8 C10_8 94.5(12) . . . . ?
C8_8 C5_8 C6_8 S1_8 177.1(7) . . . . ?
C8_8 C5_8 C6_8 C1_8 0.0 . . . . ?
C5_8 C8_8 C7_8 C4_8 154.4(11) . . . . ?
C5_8 C8_8 C7_8 C9_8 45.7(15) . . . . ?
C5_8 C8_8 C7_8 C10_8 -81.9(13) . . . . ?
C6_8 S1_8 O2_8 Co5 58.8(7) . . . . ?
C6_8 S1_8 C2_9 C1_9 -88.4(14) . . . . ?
C6_8 S1_8 C2_9 C3_9 94.5(13) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.0 . . . . ?
C6_8 C1_8 C2_8 S1_11 178.0(8) . . . . ?
O2_8 S1_8 C6_8 C1_8 -33.9(8) . . . . ?
O2_8 S1_8 C6_8 C5_8 149.2(5) . . . . ?
O2_8 S1_8 C2_9 C1_9 29.7(15) . . . . ?
O2_8 S1_8 C2_9 C3_9 -147.5(12) . . . . ?
O3_8 S1_8 C6_8 C1_8 -159.9(6) . . . . ?
O3_8 S1_8 C6_8 C5_8 23.2(6) . . . . ?
O3_8 S1_8 O2_8 Co5 178.7(6) . . . . ?
O3_8 S1_8 C2_9 C1_9 158.0(13) . . . . ?
O3_8 S1_8 C2_9 C3_9 -19.2(14) . . . . ?
C7_8 C8_8 C5_8 C6_8 176.3(11) . . . . ?
O1_9 C1_9 C2_9 S1_8 9(2) . . . . ?
O1_9 C1_9 C2_9 C3_9 -174.3(15) . . . . ?
O1_9 C1_9 C6_9 S1_9 -8(2) . . . . ?
O1_9 C1_9 C6_9 C5_9 174.9(15) . . . . ?
C1_9 C2_9 C3_9 C4_9 8(3) . . . . ?
O2_9 S1_9 C6_9 C1_9 -30.0(15) . . . . ?
O2_9 S1_9 C6_9 C5_9 147.5(12) . . . . ?
O2_9 S1_9 C2_10 C1_10 28.2(8) . . . . ?
O2_9 S1_9 C2_10 C3_10 -152.4(6) . . . . ?
C2_9 S1_8 C6_8 C1_8 85.1(8) . . . . ?
C2_9 S1_8 C6_8 C5_8 -91.8(7) . . . . ?
C2_9 S1_8 O2_8 Co5 -57.7(9) . . . . ?
C2_9 C1_9 C6_9 S1_9 -177.7(11) . . . . ?
C2_9 C1_9 C6_9 C5_9 5(2) . . . . ?
C2_9 C3_9 C4_9 C7_9 175.4(12) . . . . ?
C2_9 C3_9 C4_9 C5_9 -10(2) . . . . ?
C3_9 C4_9 C7_9 C8_9 -51.7(12) . . . . ?
C3_9 C4_9 C7_9 C9_9 68.3(12) . . . . ?
C3_9 C4_9 C7_9 C10_9 -171.7(12) . . . . ?
C3_9 C4_9 C5_9 C6_9 11(2) . . . . ?
O3_9 S1_9 O2_9 Co6 -179.9(6) . . . . ?
O3_9 S1_9 C6_9 C1_9 -157.8(12) . . . . ?
O3_9 S1_9 C6_9 C5_9 19.7(15) . . . . ?
O3_9 S1_9 C2_10 C1_10 156.9(7) . . . . ?
O3_9 S1_9 C2_10 C3_10 -23.7(7) . . . . ?
C4_9 C5_9 C6_9 C1_9 -10(3) . . . . ?
C4_9 C5_9 C6_9 S1_9 173.0(12) . . . . ?
C7_9 C4_9 C5_9 C6_9 -174.7(12) . . . . ?
C5_9 C4_9 C7_9 C8_9 134.6(13) . . . . ?
C5_9 C4_9 C7_9 C9_9 -105.4(13) . . . . ?
C5_9 C4_9 C7_9 C10_9 14.7(13) . . . . ?
C6_9 C1_9 C2_9 S1_8 178.9(11) . . . . ?
C6_9 C1_9 C2_9 C3_9 -4(2) . . . . ?
C6_9 S1_9 O2_9 Co6 58.1(9) . . . . ?
C6_9 S1_9 C2_10 C1_10 -91.4(8) . . . . ?
C6_9 S1_9 C2_10 C3_10 87.9(7) . . . . ?
S1_10 C6_10 C5_10 C4_10 179.8(7) . . . . ?
S1_10 C2_11 C3_11 C4_11 -171.2(14) . . . . ?
C1_10 C6_10 C5_10 C4_10 0.0 . . . . ?
C6_10 S1_10 O2_10 Co7 59.9(7) . . . . ?
C6_10 S1_10 C2_11 C1_11 -83.8(14) . . . . ?
C6_10 S1_10 C2_11 C3_11 91.9(13) . . . . ?
C6_10 C1_10 C2_10 S1_9 179.4(8) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.0 . . . . ?
C6_10 C1_10 O1_10 Co6 177.6(6) . . . . ?
C6_10 C1_10 O1_10 Co7 9.9(12) . . . . ?
C6_10 C5_10 C4_10 C3_10 0.0 . . . . ?
C6_10 C5_10 C4_10 C7_10 179.6(11) . . . . ?
C5_10 C4_10 C3_10 C2_10 0.0 . . . . ?
C5_10 C4_10 C7_10 C8_10 175.1(10) . . . . ?
C5_10 C4_10 C7_10 C9_10 51.1(14) . . . . ?
C5_10 C4_10 C7_10 C10_10 -60.4(16) . . . . ?
C4_10 C3_10 C2_10 S1_9 -179.4(7) . . . . ?
C4_10 C3_10 C2_10 C1_10 0.0 . . . . ?
C3_10 C4_10 C7_10 C8_10 -5.2(17) . . . . ?
C3_10 C4_10 C7_10 C9_10 -129.3(11) . . . . ?
C3_10 C4_10 C7_10 C10_10 119.2(13) . . . . ?
C2_10 S1_9 O2_9 Co6 -56.3(7) . . . . ?
C2_10 S1_9 C6_9 C1_9 89.6(13) . . . . ?
C2_10 S1_9 C6_9 C5_9 -92.8(13) . . . . ?
C2_10 C1_10 C6_10 S1_10 -179.7(8) . . . . ?
C2_10 C1_10 C6_10 C5_10 0.0 . . . . ?
C2_10 C1_10 O1_10 Co6 -7.5(13) . . . . ?
C2_10 C1_10 O1_10 Co7 -175.2(6) . . . . ?
O1_10 C1_10 C6_10 S1_10 -4.9(9) . . . . ?
O1_10 C1_10 C6_10 C5_10 174.8(9) . . . . ?
O1_10 C1_10 C2_10 S1_9 4.3(9) . . . . ?
O1_10 C1_10 C2_10 C3_10 -175.0(9) . . . . ?
O2_10 S1_10 C6_10 C1_10 -31.5(8) . . . . ?
O2_10 S1_10 C6_10 C5_10 148.8(6) . . . . ?
O2_10 S1_10 C2_11 C1_11 36.0(16) . . . . ?
O2_10 S1_10 C2_11 C3_11 -148.3(12) . . . . ?
O3_10 S1_10 C6_10 C1_10 -156.4(6) . . . . ?
O3_10 S1_10 C6_10 C5_10 23.9(7) . . . . ?
O3_10 S1_10 O2_10 Co7 -179.1(6) . . . . ?
O3_10 S1_10 C2_11 C1_11 161.7(13) . . . . ?
O3_10 S1_10 C2_11 C3_11 -22.6(15) . . . . ?
C7_10 C4_10 C3_10 C2_10 -179.6(11) . . . . ?
S1_11 C2_8 C3_8 C8_8 -178.2(7) . . . . ?
O1_11 C1_11 C2_11 S1_10 0(2) . . . . ?
O1_11 C1_11 C2_11 C3_11 -175.5(16) . . . . ?
O1_11 C1_11 C6_11 S1_11 -6(2) . . . . ?
O1_11 C1_11 C6_11 C5_11 174.9(15) . . . . ?
C1_11 C2_11 C3_11 C4_11 4(3) . . . . ?
C2_11 S1_10 C6_10 C1_10 89.6(8) . . . . ?
C2_11 S1_10 C6_10 C5_10 -90.1(7) . . . . ?
C2_11 S1_10 O2_10 Co7 -57.6(9) . . . . ?
C2_11 C1_11 C6_11 S1_11 178.8(13) . . . . ?
C2_11 C1_11 C6_11 C5_11 -1(2) . . . . ?
C2_11 C3_11 C4_11 C5_11 -7(3) . . . . ?
C2_11 C3_11 C4_11 C7_11 -175.8(16) . . . . ?
O2_11 S1_11 C6_11 C1_11 -29.2(17) . . . . ?
O2_11 S1_11 C6_11 C5_11 150.2(13) . . . . ?
O3_11 S1_11 O2_11 Co8 -179.9(6) . . . . ?
O3_11 S1_11 C6_11 C1_11 -156.3(13) . . . . ?
O3_11 S1_11 C6_11 C5_11 23.1(16) . . . . ?
C3_11 C4_11 C5_11 C6_11 6(3) . . . . ?
C3_11 C4_11 C7_11 C8_11 78(2) . . . . ?
C3_11 C4_11 C7_11 C9_11 -51(2) . . . . ?
C3_11 C4_11 C7_11 C10_11 -173.8(16) . . . . ?
C4_11 C5_11 C6_11 S1_11 178.2(14) . . . . ?
C4_11 C5_11 C6_11 C1_11 -2(3) . . . . ?
C5_11 C4_11 C7_11 C8_11 -90(2) . . . . ?
C5_11 C4_11 C7_11 C9_11 140.7(18) . . . . ?
C5_11 C4_11 C7_11 C10_11 18(2) . . . . ?
C6_11 S1_11 O2_11 Co8 55.8(9) . . . . ?
C6_11 C1_11 C2_11 S1_10 175.0(12) . . . . ?
C6_11 C1_11 C2_11 C3_11 0(2) . . . . ?
C7_11 C4_11 C5_11 C6_11 174.7(16) . . . . ?
N1_12 C5_12 C4_12 C3_12 172.8(16) . . . . ?
O1_12 C1_12 O2_12 Co7 -4(3) . . . . ?
O1_12 C1_12 C3_12 C2_12 21.7(19) . . . . ?
O1_12 C1_12 C3_12 C4_12 -163.6(12) . . . . ?
O2_12 C1_12 C3_12 C2_12 -159.6(13) . . . . ?
O2_12 C1_12 C3_12 C4_12 15(2) . . . . ?
C2_12 C7_12 C6_12 C5_12 0.0 . . . . ?
C2_12 C7_12 C8_12 O3_12 -10.0(19) . . . . ?
C2_12 C7_12 C8_12 O4_12 167.8(13) . . . . ?
C7_12 C2_12 C3_12 C1_12 174.8(13) . . . . ?
C7_12 C2_12 C3_12 C4_12 0.0 . . . . ?
C7_12 C6_12 C5_12 N1_12 -174.1(13) . . . . ?
C7_12 C6_12 C5_12 C4_12 0.0 . . . . ?
C6_12 C7_12 C8_12 O3_12 161.8(12) . . . . ?
C6_12 C7_12 C8_12 O4_12 -20(2) . . . . ?
C6_12 C5_12 C4_12 C3_12 0.0 . . . . ?
C5_12 C4_12 C3_12 C1_12 -174.7(13) . . . . ?
C5_12 C4_12 C3_12 C2_12 0.0 . . . . ?
C3_12 C1_12 O2_12 Co7 177.6(9) . . . . ?
C3_12 C2_12 C7_12 C6_12 0.0 . . . . ?
C3_12 C2_12 C7_12 C8_12 171.8(13) . . . . ?
N2_12 N1_12 C5_12 C6_12 -166.5(13) . . . . ?
N2_12 N1_12 C5_12 C4_12 20(2) . . . . ?
C8_12 C7_12 C6_12 C5_12 -171.8(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2115 electrons were 
found in a volume of 6018Å³ in 1 void per unit cell. 
This is consistent with the presence of 
50[C3H7NO] per Asymmetric Unit 
which account for 2000 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.700 -0.594 -0.205 6018.2 2115.2 '50 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_eric627             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........
0.217
RESPONSE: See response to THETM01. We have opted to integrate as high 
in 2theta despite the inclusion of more noise in the data in an 
effort to see more detail in the structure.
;
_vrf_PLAT026_eric627             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..
39%
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals. The data presented herein 
represents the best of several trials
;
_vrf_PLAT084_eric627             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................
0.40
RESPONSE: Fobs > Fcalc suggests the data crystal was nonsingular 
however the data herein represent the best of several trials.
;
_vrf_PLAT341_eric627             
;
PROBLEM: Low Bond Precision on C-C Bonds ...............
0.01768
RESPONSE: Low resolution data yields low precision bond metrics.
;
_vrf_RINTA01_eric627             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: See response to THETM01. We have opted to integrate as high 
in 2theta despite the inclusion of more noise in the data in an 
effort to see more detail in the structure.
;
_vrf_THETM01_eric627             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eric503
_database_code_depnum_ccdc_archive 'CCDC 2191128'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H94 N18 O40 Zr12, 4(Cl), 20[C3H7NO]'
_chemical_formula_sum            'C168 H234 Cl4 N38 O60 Zr12'
_chemical_formula_weight         4982.36
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.144(3)
_cell_length_b                   26.347(3)
_cell_length_c                   29.344(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.235(4)
_cell_angle_gamma                90
_cell_volume                     22526(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    150
_cell_measurement_theta_max      44.54
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    5.480
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.6620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.1630
0.00 -2.00 -1.00 0.0530
0.00 1.00 -2.00 0.0320
0.00 -1.00 2.00 0.0120
0.00 1.00 1.00 0.0460
1.00 2.00 1.00 0.0790
-1.00 -1.00 1.00 0.0680

_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        39.970
_diffrn_reflns_theta_max         39.970
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4546
_reflns_number_total             6830
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     2195
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      0.946
_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)+(0.1448P)²+379.7620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2568
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6, H2 of O2, H4 of O4, H3 of O3, H8 of O8, H7 of O7
 At 1.5 times of:
  H5 of O5, H1 of O1
2. Shared sites
{O2, O3}
{C8, C7}
{O4, O1}
{O4, O1}
{C8, C7}
{O2, O3}
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2A
Uanis(O1_3) = Uanis(O1_4)
Uanis(O2_3) = Uanis(O2_4)
Uanis(O3_3) = Uanis(O3_4)
Uanis(O4_3) = Uanis(O4_4)
Uanis(N1_3) = Uanis(N1_4)
Uanis(N2_3) = Uanis(N2_4)
Uanis(N3_3) = Uanis(N3_4)
Uanis(C1_3) = Uanis(C1_4)
Uanis(C2_3) = Uanis(C2_4)
Uanis(C3_3) = Uanis(C3_4)
Uanis(C4_3) = Uanis(C4_4)
Uanis(C5_3) = Uanis(C5_4)
Uanis(C6_3) = Uanis(C6_4)
Uanis(C7_3) = Uanis(C7_4)
Uanis(C8_3) = Uanis(C8_4)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(C1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=1-
 FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(C1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=FVAR(1)
6.a Free rotating group:
 N1(N2,N3,C1,C2,C3,C4,C5,C6), N1(N2,N3,C1,C2,C3,C4,C5,C6), N1(N2,N3,C1,C2,C3,
 C4,C5,C6), N1(N2,N3,C1,C2,C3,C4,C5,C6)
6.b Ternary CH refined with riding coordinates:
 O1(H1), O5(H5)
6.c Aromatic/amide H refined with riding coordinates:
 O2(H2), O3(H3), O4(H4), O6(H6), O7(H7), O8(H8), C1(H1A), C2(H2A), C3(H3A),
 C4(H4A), C5(H5A), C6(H6A), C7(H7A), C8(H8A), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C2(H2), C4(H4), C6(H6), C2(H2), C4(H4),
  C6(H6), C2(H2), C4(H4), C6(H6), C2(H2), C4(H4), C6(H6)
6.d Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C6(C7,C8,C9,C10), C11(C12,C13,C14,C15), C16(C17,C18,C19,C20),
  C21(C22,C23,C24,C25), C26(C27,C28,C29,C30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.67407(5) 0.72712(8) 0.42570(6) 0.0819(8) Uani 1 1 d . . . . .
Zr2 Zr 0.66052(6) 0.61209(8) 0.47172(6) 0.0885(8) Uani 1 1 d . . . . .
Zr3 Zr 0.59879(6) 0.70917(8) 0.50877(6) 0.0877(8) Uani 1 1 d . . . . .
Zr4 Zr 0.34101(5) 0.71856(8) 0.45932(6) 0.0852(8) Uani 1 1 d . . . . .
Zr5 Zr 0.30011(6) 0.73973(9) 0.35365(6) 0.0892(8) Uani 1 1 d . . . . .
Zr6 Zr 0.28478(6) 0.62696(9) 0.40321(6) 0.0945(8) Uani 1 1 d . . . . .
O1 O 0.6260(3) 0.6753(5) 0.4509(4) 0.076(4) Uani 1 1 d . . . . .
H1 H 0.601575 0.667171 0.427652 0.113 Uiso 1 1 calc R U . . .
O2 O 0.6433(4) 0.6503(5) 0.5312(4) 0.090(4) Uani 1 1 d . . . . .
H2 H 0.653187 0.642927 0.561520 0.108 Uiso 1 1 calc R U . . .
O3 O 0.7116(3) 0.6676(5) 0.4552(4) 0.088(4) Uani 1 1 d . . . . .
H3 H 0.743849 0.665578 0.460155 0.106 Uiso 1 1 calc R U . . .
O4 O 0.6556(4) 0.7560(5) 0.4897(4) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.669179 0.783263 0.506308 0.102 Uiso 1 1 calc R U . . .
O5 O 0.3305(3) 0.6865(5) 0.3957(4) 0.081(4) Uani 1 1 d . . . . .
H5 H 0.360048 0.674312 0.382924 0.122 Uiso 1 1 calc R U . . .
O6 O 0.2996(4) 0.7706(5) 0.4204(4) 0.084(4) Uani 1 1 d . . . . .
H6 H 0.284543 0.800375 0.430581 0.101 Uiso 1 1 calc R U . . .
O7 O 0.2490(4) 0.6863(5) 0.3704(4) 0.094(4) Uani 1 1 d . . . . .
H7 H 0.216927 0.688620 0.364466 0.113 Uiso 1 1 calc R U . . .
O8 O 0.2875(3) 0.6661(5) 0.4649(4) 0.090(4) Uani 1 1 d . . . . .
H8 H 0.268403 0.661103 0.490324 0.108 Uiso 1 1 calc R U . . .
C1 C 0.6981(4) 0.8024(6) 0.3765(6) 0.114(5) Uani 1 1 d G U . . .
H1A H 0.675118 0.818766 0.358305 0.137 Uiso 1 1 calc R U . . .
C2 C 0.7107(5) 0.8150(5) 0.4221(6) 0.112(5) Uani 1 1 d G U . . .
H2A H 0.697615 0.841256 0.439824 0.135 Uiso 1 1 calc R U . . .
C3 C 0.7463(5) 0.7815(7) 0.4366(4) 0.108(5) Uani 1 1 d G U . . .
H3A H 0.761166 0.781368 0.465687 0.129 Uiso 1 1 calc R U . . .
C4 C 0.7557(4) 0.7482(5) 0.3999(6) 0.108(5) Uani 1 1 d G U . . .
H4A H 0.777946 0.721866 0.400154 0.130 Uiso 1 1 calc R U . . .
C5 C 0.7259(5) 0.7611(6) 0.3627(4) 0.112(5) Uani 1 1 d G U . . .
H5A H 0.724765 0.744979 0.333788 0.134 Uiso 1 1 calc R U . . .
C6 C 0.7185(5) 0.5708(6) 0.5244(5) 0.113(5) Uani 1 1 d G U . . .
H6A H 0.734699 0.592129 0.545394 0.135 Uiso 1 1 calc R U . . .
C7 C 0.7328(4) 0.5578(6) 0.4800(6) 0.114(5) Uani 1 1 d G U . . .
H7A H 0.760163 0.568773 0.465973 0.137 Uiso 1 1 calc R U . . .
C8 C 0.6990(5) 0.5254(6) 0.4601(5) 0.115(5) Uani 1 1 d G U . . .
H8A H 0.699740 0.510864 0.430463 0.139 Uiso 1 1 calc R U . . .
C9 C 0.6638(4) 0.5184(5) 0.4923(6) 0.111(5) Uani 1 1 d G U . . .
H9 H 0.636932 0.498432 0.487938 0.133 Uiso 1 1 calc R U . . .
C10 C 0.6759(5) 0.5465(6) 0.5320(5) 0.111(5) Uani 1 1 d G U . . .
H10 H 0.658538 0.548656 0.558969 0.133 Uiso 1 1 calc R U . . .
C11 C 0.5874(6) 0.7866(6) 0.5633(6) 0.139(6) Uani 1 1 d G U . . .
H11 H 0.600777 0.818487 0.556555 0.166 Uiso 1 1 calc R U . . .
C12 C 0.5428(6) 0.7702(7) 0.5497(6) 0.139(6) Uani 1 1 d G U . . .
H12 H 0.521069 0.789178 0.532110 0.167 Uiso 1 1 calc R U . . .
C13 C 0.5363(5) 0.7203(7) 0.5668(6) 0.136(6) Uani 1 1 d G U . . .
H13 H 0.509501 0.700170 0.562766 0.163 Uiso 1 1 calc R U . . .
C14 C 0.5769(7) 0.7060(6) 0.5911(6) 0.137(6) Uani 1 1 d G U . . .
H14 H 0.582060 0.674469 0.606157 0.164 Uiso 1 1 calc R U . . .
C15 C 0.6085(5) 0.7469(8) 0.5890(6) 0.137(6) Uani 1 1 d G U . . .
H15 H 0.638472 0.747593 0.602318 0.164 Uiso 1 1 calc R U . . .
C16 C 0.3352(5) 0.7169(5) 0.5457(5) 0.106(5) Uani 1 1 d G U . . .
H16 H 0.321514 0.688042 0.559210 0.127 Uiso 1 1 calc R U . . .
C17 C 0.3119(4) 0.7612(7) 0.5303(5) 0.099(5) Uani 1 1 d G U . . .
H17 H 0.279751 0.767104 0.531579 0.119 Uiso 1 1 calc R U . . .
C18 C 0.3449(5) 0.7951(5) 0.5125(5) 0.106(5) Uani 1 1 d G U . . .
H18 H 0.338758 0.827618 0.499847 0.127 Uiso 1 1 calc R U . . .
C19 C 0.3887(4) 0.7717(6) 0.5170(5) 0.106(5) Uani 1 1 d G U . . .
H19 H 0.416990 0.785956 0.507866 0.127 Uiso 1 1 calc R U . . .
C20 C 0.3827(4) 0.7235(6) 0.5375(5) 0.107(5) Uani 1 1 d G U . . .
H20 H 0.406332 0.699693 0.544555 0.128 Uiso 1 1 calc R U . . .
C21 C 0.3018(5) 0.8206(7) 0.3048(7) 0.134(6) Uani 1 1 d G U . . .
H21 H 0.330364 0.837104 0.300587 0.161 Uiso 1 1 calc R U . . .
C22 C 0.2823(6) 0.7824(7) 0.2761(5) 0.131(6) Uani 1 1 d G U . . .
H22 H 0.295634 0.768929 0.249468 0.157 Uiso 1 1 calc R U . . .
C23 C 0.2395(6) 0.7680(6) 0.2944(6) 0.131(6) Uani 1 1 d G U . . .
H23 H 0.219172 0.743147 0.282087 0.157 Uiso 1 1 calc R U . . .
C24 C 0.2325(5) 0.7972(8) 0.3343(6) 0.131(6) Uani 1 1 d G U . . .
H24 H 0.206644 0.795388 0.353366 0.157 Uiso 1 1 calc R U . . .
C25 C 0.2710(7) 0.8297(6) 0.3407(5) 0.135(6) Uani 1 1 d G U . . .
H25 H 0.275365 0.853457 0.364799 0.162 Uiso 1 1 calc R U . . .
C26 C 0.2138(5) 0.5894(6) 0.4378(6) 0.124(5) Uani 1 1 d G U . . .
H26 H 0.198748 0.608827 0.460297 0.149 Uiso 1 1 calc R U . . .
C27 C 0.2040(5) 0.5904(6) 0.3902(6) 0.122(6) Uani 1 1 d G U . . .
H27 H 0.181190 0.610597 0.375262 0.147 Uiso 1 1 calc R U . . .
C28 C 0.2342(6) 0.5559(7) 0.3688(5) 0.127(6) Uani 1 1 d G U . . .
H28 H 0.235128 0.549017 0.337069 0.152 Uiso 1 1 calc R U . . .
C29 C 0.2626(5) 0.5337(6) 0.4032(6) 0.127(6) Uani 1 1 d G U . . .
H29 H 0.286022 0.509188 0.398500 0.153 Uiso 1 1 calc R U . . .
C30 C 0.2501(5) 0.5543(7) 0.4458(5) 0.124(6) Uani 1 1 d G U . . .
H30 H 0.263537 0.546152 0.474659 0.149 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2407(2) 0.6296(3) 0.5518(2) 0.136(2) Uani 1 1 d . . . . .
Cl2 Cl 0.6863(2) 0.8501(3) 0.5386(3) 0.151(3) Uani 1 1 d . . . . .
O1_1 O 0.5485(4) 0.6491(6) 0.4963(4) 0.087(4) Uani 1 1 d . U . . .
O2_1 O 0.5900(4) 0.5833(5) 0.4705(4) 0.088(4) Uani 1 1 d . U . . .
O3_1 O 0.3490(4) 0.5898(5) 0.4287(4) 0.092(4) Uani 1 1 d . U . . .
O4_1 O 0.3848(4) 0.6547(6) 0.4655(4) 0.086(4) Uani 1 1 d . U . . .
N1_1 N 0.4651(4) 0.4496(4) 0.4231(3) 0.135(5) Uani 1 1 d G U . . .
N2_1 N 0.5019(4) 0.4256(4) 0.4207(4) 0.159(6) Uani 1 1 d G U . . .
N3_1 N 0.5324(5) 0.3995(4) 0.4165(5) 0.177(7) Uani 1 1 d G U . . .
C1_1 C 0.4688(3) 0.5020(4) 0.4363(2) 0.109(4) Uani 1 1 d G U . . .
C2_1 C 0.5096(3) 0.5250(4) 0.4513(3) 0.099(4) Uani 1 1 d G U . . .
H2_1 H 0.537371 0.506099 0.452776 0.119 Uiso 1 1 calc R U . . .
C3_1 C 0.5093(3) 0.5761(4) 0.4641(4) 0.088(4) Uani 1 1 d G U . . .
C4_1 C 0.4690(4) 0.6044(4) 0.4615(4) 0.091(4) Uani 1 1 d G U . . .
H4_1 H 0.469062 0.639233 0.469974 0.109 Uiso 1 1 calc R U . . .
C5_1 C 0.4282(3) 0.5808(5) 0.4461(4) 0.095(4) Uani 1 1 d G U . . .
C6_1 C 0.4283(3) 0.5298(5) 0.4337(4) 0.102(4) Uani 1 1 d G U . . .
H6_1 H 0.400641 0.513941 0.423537 0.122 Uiso 1 1 calc R U . . .
C7_1 C 0.5533(8) 0.6063(10) 0.4769(7) 0.086(4) Uani 1 1 d . U . . .
C8_1 C 0.3846(8) 0.6121(10) 0.4472(8) 0.090(4) Uani 1 1 d . U . . .
O1_2 O 0.3196(4) 0.6822(7) 0.3015(4) 0.100(4) Uani 1 1 d . U . . .
O2_2 O 0.3125(4) 0.6059(6) 0.3366(5) 0.108(4) Uani 1 1 d . U . . .
O3_2 O 0.3438(4) 0.5970(6) 0.1011(5) 0.097(4) Uani 1 1 d . U . . .
O4_2 O 0.3338(4) 0.6749(6) 0.1330(4) 0.097(4) Uani 1 1 d . U . . .
N1_2 N 0.3890(5) 0.4847(5) 0.2287(5) 0.231(6) Uani 1 1 d G U . . .
N2_2 N 0.3967(6) 0.4661(5) 0.2671(6) 0.277(8) Uani 1 1 d G U . . .
N3_2 N 0.4060(7) 0.4446(6) 0.2995(7) 0.303(9) Uani 1 1 d G U . . .
C1_2 C 0.3710(3) 0.5356(5) 0.2279(4) 0.182(5) Uani 1 1 d G U . . .
C2_2 C 0.3572(4) 0.5619(5) 0.2667(4) 0.154(5) Uani 1 1 d G U . . .
H2_2 H 0.359859 0.546623 0.295939 0.185 Uiso 1 1 calc R U . . .
C3_2 C 0.3394(5) 0.6109(5) 0.2620(4) 0.124(4) Uani 1 1 d G U . . .
C4_2 C 0.3359(4) 0.6341(5) 0.2194(5) 0.118(5) Uani 1 1 d G U . . .
H4_2 H 0.323991 0.667555 0.216512 0.142 Uiso 1 1 calc R U . . .
C5_2 C 0.3502(5) 0.6073(6) 0.1808(4) 0.122(4) Uani 1 1 d G U . . .
C6_2 C 0.3674(5) 0.5582(6) 0.1852(4) 0.153(5) Uani 1 1 d G U . . .
H6_2 H 0.376767 0.540125 0.158914 0.183 Uiso 1 1 calc R U . . .
C7_2 C 0.3238(8) 0.6316(13) 0.3034(9) 0.109(4) Uani 1 1 d . U . . .
C8_2 C 0.3419(7) 0.6269(12) 0.1340(10) 0.104(4) Uani 1 1 d . U . . .
O1_3 O 0.5615(4) 0.7516(6) 0.4561(4) 0.103(3) Uani 0.589(8) 1 d . U P A -1
O2_3 O 0.6111(4) 0.7609(6) 0.3991(4) 0.105(3) Uani 0.589(8) 1 d . U P A -1
O3_3 O 0.3717(4) 0.7664(6) 0.3511(4) 0.106(3) Uani 0.589(8) 1 d . U P A -1
O4_3 O 0.3983(4) 0.7524(6) 0.4220(5) 0.103(3) Uani 0.589(8) 1 d . U P A -1
N1_3 N 0.5102(7) 0.8488(8) 0.2766(6) 0.157(5) Uani 0.589(8) 1 d G U P A -1
N2_3 N 0.5502(7) 0.8619(8) 0.2680(6) 0.177(6) Uani 0.589(8) 1 d G U P A -1
N3_3 N 0.5844(8) 0.8769(10) 0.2562(7) 0.190(7) Uani 0.589(8) 1 d G U P A -1
C1_3 C 0.5046(5) 0.8198(6) 0.3176(5) 0.132(4) Uani 0.589(8) 1 d G U P A -1
C2_3 C 0.5410(6) 0.8011(8) 0.3445(6) 0.120(3) Uani 0.589(8) 1 d G U P A -1
H2_3 H 0.571839 0.807748 0.336398 0.144 Uiso 0.589(8) 1 calc R U P A -1
C3_3 C 0.5317(7) 0.7726(10) 0.3833(7) 0.113(3) Uani 0.589(8) 1 d G U P A -1
C4_3 C 0.4867(8) 0.7632(9) 0.3960(7) 0.112(3) Uani 0.589(8) 1 d G U P A -1
H4_3 H 0.480658 0.743968 0.422566 0.135 Uiso 0.589(8) 1 calc R U P A -1
C5_3 C 0.4504(7) 0.7825(10) 0.3688(8) 0.113(3) Uani 0.589(8) 1 d G U P A -1
C6_3 C 0.4595(5) 0.8105(9) 0.3297(7) 0.119(3) Uani 0.589(8) 1 d G U P A -1
H6_3 H 0.434859 0.823215 0.311277 0.143 Uiso 0.589(8) 1 calc R U P A -1
C7_3 C 0.5705(7) 0.7579(10) 0.4147(8) 0.107(2) Uani 0.589(8) 1 d . U P A -1
C8_3 C 0.4034(7) 0.7604(10) 0.3807(8) 0.107(2) Uani 0.589(8) 1 d . U P A -1
O1_4 O 0.3983(4) 0.7524(6) 0.4220(5) 0.103(3) Uani 0.411(8) 1 d . U P A -2
O2_4 O 0.3717(4) 0.7664(6) 0.3511(4) 0.105(3) Uani 0.411(8) 1 d . U P A -2
O3_4 O 0.6111(4) 0.7609(6) 0.3991(4) 0.106(3) Uani 0.411(8) 1 d . U P A -2
O4_4 O 0.5615(4) 0.7516(6) 0.4561(4) 0.103(3) Uani 0.411(8) 1 d . U P A -2
N1_4 N 0.5282(9) 0.7383(11) 0.2583(9) 0.157(5) Uani 0.411(8) 1 d G U P A -2
N2_4 N 0.4998(10) 0.7246(11) 0.2284(8) 0.177(6) Uani 0.411(8) 1 d G U P A -2
N3_4 N 0.4780(13) 0.7117(15) 0.1981(8) 0.190(7) Uani 0.411(8) 1 d G U P A -2
C1_4 C 0.5111(7) 0.7445(8) 0.3035(8) 0.132(4) Uani 0.411(8) 1 d G U P A -2
C2_4 C 0.4646(8) 0.7418(11) 0.3142(8) 0.120(3) Uani 0.411(8) 1 d G U P A -2
H2_4 H 0.442098 0.735045 0.291058 0.144 Uiso 0.411(8) 1 calc R U P A -2
C3_4 C 0.4515(10) 0.7492(15) 0.3592(8) 0.113(3) Uani 0.411(8) 1 d G U P A -2
C4_4 C 0.4840(12) 0.7585(13) 0.3936(8) 0.112(3) Uani 0.411(8) 1 d G U P A -2
H4_4 H 0.474897 0.763271 0.424163 0.135 Uiso 0.411(8) 1 calc R U P A -2
C5_4 C 0.5306(11) 0.7609(14) 0.3824(9) 0.113(3) Uani 0.411(8) 1 d G U P A -2
C6_4 C 0.5439(8) 0.7540(13) 0.3375(10) 0.119(3) Uani 0.411(8) 1 d G U P A -2
H6_4 H 0.575412 0.755798 0.330050 0.143 Uiso 0.411(8) 1 calc R U P A -2
C7_4 C 0.4034(7) 0.7604(10) 0.3807(8) 0.107(2) Uani 0.411(8) 1 d . U P A -2
C8_4 C 0.5705(7) 0.7579(10) 0.4147(8) 0.107(2) Uani 0.411(8) 1 d . U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.101(11) . ?
Zr1 O3 2.088(12) . ?
Zr1 O4 2.108(12) . ?
Zr1 C1 2.561(13) . ?
Zr1 C2 2.553(14) . ?
Zr1 C3 2.560(13) . ?
Zr1 C4 2.572(13) . ?
Zr1 C5 2.572(13) . ?
Zr1 O4_2 2.211(16) 2_655 ?
Zr1 O2_3 2.170(13) . ?
Zr1 O3_4 2.170(13) . ?
Zr2 Zr3 3.323(3) . ?
Zr2 O1 2.033(12) . ?
Zr2 O2 2.085(13) . ?
Zr2 O3 2.150(12) . ?
Zr2 C6 2.514(14) . ?
Zr2 C7 2.554(14) . ?
Zr2 C8 2.571(15) . ?
Zr2 C9 2.543(14) . ?
Zr2 C10 2.507(14) . ?
Zr2 O2_1 2.190(12) . ?
Zr2 O3_2 2.174(14) 2_655 ?
Zr3 O1 2.089(11) . ?
Zr3 O2 2.118(13) . ?
Zr3 O4 2.147(12) . ?
Zr3 C11 2.619(17) . ?
Zr3 C12 2.602(16) . ?
Zr3 C13 2.538(15) . ?
Zr3 C14 2.514(16) . ?
Zr3 C15 2.564(16) . ?
Zr3 O1_1 2.184(14) . ?
Zr3 O1_3 2.179(13) . ?
Zr3 O4_4 2.179(13) . ?
Zr4 O5 2.066(12) . ?
Zr4 O6 2.141(12) . ?
Zr4 O8 2.093(12) . ?
Zr4 C16 2.545(13) . ?
Zr4 C17 2.529(13) . ?
Zr4 C18 2.551(15) . ?
Zr4 C19 2.580(13) . ?
Zr4 C20 2.577(13) . ?
Zr4 O4_1 2.117(15) . ?
Zr4 O4_3 2.203(13) . ?
Zr4 O1_4 2.203(13) . ?
Zr5 O5 2.055(11) . ?
Zr5 O6 2.121(12) . ?
Zr5 O7 2.115(13) . ?
Zr5 C21 2.570(15) . ?
Zr5 C22 2.580(15) . ?
Zr5 C23 2.562(15) . ?
Zr5 C24 2.540(15) . ?
Zr5 C25 2.545(16) . ?
Zr5 O1_2 2.236(16) . ?
Zr5 O3_3 2.205(12) . ?
Zr5 O2_4 2.205(12) . ?
Zr6 O5 2.073(12) . ?
Zr6 O7 2.100(13) . ?
Zr6 O8 2.083(13) . ?
Zr6 C26 2.525(14) . ?
Zr6 C27 2.565(14) . ?
Zr6 C28 2.575(15) . ?
Zr6 C29 2.542(15) . ?
Zr6 C30 2.510(15) . ?
Zr6 O3_1 2.226(12) . ?
Zr6 O2_2 2.202(15) . ?
O1 H1 1.0000 . ?
O2 H2 0.9500 . ?
O3 H3 0.9500 . ?
O4 H4 0.9500 . ?
O5 H5 1.0000 . ?
O6 H6 0.9500 . ?
O7 H7 0.9500 . ?
O8 H8 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C2 H2A 0.9500 . ?
C2 C3 1.4200 . ?
C3 H3A 0.9500 . ?
C3 C4 1.4200 . ?
C4 H4A 0.9500 . ?
C4 C5 1.4200 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C7 1.4200 . ?
C6 C10 1.4200 . ?
C7 H7A 0.9500 . ?
C7 C8 1.4200 . ?
C8 H8A 0.9500 . ?
C8 C9 1.4200 . ?
C9 H9 0.9500 . ?
C9 C10 1.4200 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C12 H12 0.9500 . ?
C12 C13 1.4200 . ?
C13 H13 0.9500 . ?
C13 C14 1.4200 . ?
C14 H14 0.9500 . ?
C14 C15 1.4200 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.4200 . ?
C16 C20 1.4200 . ?
C17 H17 0.9500 . ?
C17 C18 1.4200 . ?
C18 H18 0.9500 . ?
C18 C19 1.4200 . ?
C19 H19 0.9500 . ?
C19 C20 1.4200 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.4200 . ?
C21 C25 1.4200 . ?
C22 H22 0.9500 . ?
C22 C23 1.4200 . ?
C23 H23 0.9500 . ?
C23 C24 1.4200 . ?
C24 H24 0.9500 . ?
C24 C25 1.4200 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.4200 . ?
C26 C30 1.4200 . ?
C27 H27 0.9500 . ?
C27 C28 1.4200 . ?
C28 H28 0.9500 . ?
C28 C29 1.4200 . ?
C29 H29 0.9500 . ?
C29 C30 1.4200 . ?
C30 H30 0.9500 . ?
O1_1 C7_1 1.27(2) . ?
O2_1 C7_1 1.25(2) . ?
O3_1 C8_1 1.30(2) . ?
O4_1 C8_1 1.24(2) . ?
N1_1 N2_1 1.2473 . ?
N1_1 C1_1 1.4376 . ?
N2_1 N3_1 1.1318 . ?
C1_1 C2_1 1.3994 . ?
C1_1 C6_1 1.3890 . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.3964 . ?
C3_1 C4_1 1.3924 . ?
C3_1 C7_1 1.55(2) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.4070 . ?
C5_1 C6_1 1.3941 . ?
C5_1 C8_1 1.52(3) . ?
C6_1 H6_1 0.9500 . ?
O1_2 C7_2 1.34(3) . ?
O2_2 C7_2 1.24(3) . ?
O3_2 C8_2 1.25(3) . ?
O4_2 C8_2 1.29(3) . ?
N1_2 N2_2 1.2468 . ?
N1_2 C1_2 1.4383 . ?
N2_2 N3_2 1.1325 . ?
C1_2 C2_2 1.4008 . ?
C1_2 C6_2 1.3891 . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.3960 . ?
C3_2 C4_2 1.3925 . ?
C3_2 C7_2 1.41(3) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.4063 . ?
C5_2 C6_2 1.3930 . ?
C5_2 C8_2 1.48(3) . ?
C6_2 H6_2 0.9500 . ?
O1_3 C7_3 1.26(2) . ?
O2_3 C7_3 1.28(2) . ?
O3_3 C8_3 1.26(2) . ?
O4_3 C8_3 1.24(2) . ?
N1_3 N2_3 1.2475 . ?
N1_3 C1_3 1.4381 . ?
N2_3 N3_3 1.1319 . ?
C1_3 C2_3 1.3994 . ?
C1_3 C6_3 1.3896 . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.3951 . ?
C3_3 C4_3 1.3933 . ?
C3_3 C7_3 1.49(3) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.4060 . ?
C5_3 C6_3 1.3948 . ?
C5_3 C8_3 1.54(3) . ?
C6_3 H6_3 0.9500 . ?
O1_4 C7_4 1.24(2) . ?
O2_4 C7_4 1.26(2) . ?
O3_4 C8_4 1.28(2) . ?
O4_4 C8_4 1.26(2) . ?
N1_4 N2_4 1.2474 . ?
N1_4 C1_4 1.4369 . ?
N2_4 N3_4 1.1330 . ?
C1_4 C2_4 1.3997 . ?
C1_4 C6_4 1.3897 . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.3958 . ?
C3_4 C4_4 1.3920 . ?
C3_4 C7_4 1.58(3) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.4053 . ?
C5_4 C6_4 1.3931 . ?
C5_4 C8_4 1.49(3) . ?
C6_4 H6_4 0.9500 . ?

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 Zr1 O4 74.6(5) . . ?
O1 Zr1 C1 153.4(4) . . ?
O1 Zr1 C2 152.4(4) . . ?
O1 Zr1 C3 150.6(4) . . ?
O1 Zr1 C4 150.6(4) . . ?
O1 Zr1 C5 152.3(4) . . ?
O1 Zr1 O4_2 79.2(5) . 2_655 ?
O1 Zr1 O2_3 80.1(5) . . ?
O1 Zr1 O3_4 80.1(5) . . ?
O3 Zr1 O1 73.3(4) . . ?
O3 Zr1 O4 92.5(5) . . ?
O3 Zr1 C1 131.9(4) . . ?
O3 Zr1 C2 118.8(5) . . ?
O3 Zr1 C3 86.9(5) . . ?
O3 Zr1 C4 78.7(4) . . ?
O3 Zr1 C5 104.4(5) . . ?
O3 Zr1 O4_2 84.3(5) . 2_655 ?
O3 Zr1 O2_3 152.7(5) . . ?
O3 Zr1 O3_4 152.7(5) . . ?
O4 Zr1 C1 107.6(6) . . ?
O4 Zr1 C2 79.9(5) . . ?
O4 Zr1 C3 85.0(5) . . ?
O4 Zr1 C4 116.1(5) . . ?
O4 Zr1 C5 132.9(5) . . ?
O4 Zr1 O4_2 153.4(5) . 2_655 ?
O4 Zr1 O2_3 86.7(5) . . ?
O4 Zr1 O3_4 86.7(5) . . ?
C1 Zr1 C4 53.19(16) . . ?
C1 Zr1 C5 32.12(14) . . ?
C2 Zr1 C1 32.24(15) . . ?
C2 Zr1 C3 32.25(15) . . ?
C2 Zr1 C4 53.27(16) . . ?
C2 Zr1 C5 53.27(17) . . ?
C3 Zr1 C1 53.32(17) . . ?
C3 Zr1 C4 32.13(14) . . ?
C3 Zr1 C5 53.19(16) . . ?
C4 Zr1 C5 32.05(15) . . ?
O4_2 Zr1 C1 93.9(6) 2_655 . ?
O4_2 Zr1 C2 124.6(5) 2_655 . ?
O4_2 Zr1 C3 121.1(5) 2_655 . ?
O4_2 Zr1 C4 89.2(5) 2_655 . ?
O4_2 Zr1 C5 73.1(5) 2_655 . ?
O2_3 Zr1 C1 73.7(5) . . ?
O2_3 Zr1 C2 87.9(6) . . ?
O2_3 Zr1 C3 120.1(6) . . ?
O2_3 Zr1 C4 125.9(5) . . ?
O2_3 Zr1 C5 96.0(5) . . ?
O2_3 Zr1 O4_2 84.4(5) . 2_655 ?
O3_4 Zr1 C1 73.7(5) . . ?
O3_4 Zr1 C2 87.9(6) . . ?
O3_4 Zr1 C3 120.1(6) . . ?
O3_4 Zr1 C4 125.9(5) . . ?
O3_4 Zr1 C5 96.0(5) . . ?
O3_4 Zr1 O4_2 84.4(5) . 2_655 ?
O1 Zr2 Zr3 36.8(3) . . ?
O1 Zr2 O2 74.3(5) . . ?
O1 Zr2 O3 73.4(4) . . ?
O1 Zr2 C6 149.4(5) . . ?
O1 Zr2 C7 152.8(4) . . ?
O1 Zr2 C8 154.5(4) . . ?
O1 Zr2 C9 152.0(4) . . ?
O1 Zr2 C10 148.9(4) . . ?
O1 Zr2 O2_1 79.7(5) . . ?
O1 Zr2 O3_2 80.7(5) . 2_655 ?
O2 Zr2 Zr3 38.1(3) . . ?
O2 Zr2 O3 92.3(5) . . ?
O2 Zr2 C6 82.2(5) . . ?
O2 Zr2 C7 113.8(5) . . ?
O2 Zr2 C8 130.8(5) . . ?
O2 Zr2 C9 106.2(5) . . ?
O2 Zr2 C10 77.6(5) . . ?
O2 Zr2 O2_1 86.4(5) . . ?
O2 Zr2 O3_2 154.3(5) . 2_655 ?
O3 Zr2 Zr3 86.1(3) . . ?
O3 Zr2 C6 88.5(4) . . ?
O3 Zr2 C7 80.2(4) . . ?
O3 Zr2 C8 105.6(5) . . ?
O3 Zr2 C9 133.7(4) . . ?
O3 Zr2 C10 120.9(5) . . ?
O3 Zr2 O2_1 152.4(5) . . ?
O3 Zr2 O3_2 85.9(5) . 2_655 ?
C6 Zr2 Zr3 119.5(4) . . ?
C6 Zr2 C7 32.53(15) . . ?
C6 Zr2 C8 53.70(19) . . ?
C6 Zr2 C9 54.05(19) . . ?
C7 Zr2 Zr3 148.4(4) . . ?
C7 Zr2 C8 32.17(17) . . ?
C8 Zr2 Zr3 165.5(4) . . ?
C9 Zr2 Zr3 133.4(4) . . ?
C9 Zr2 C7 53.6(2) . . ?
C9 Zr2 C8 32.24(17) . . ?
C10 Zr2 Zr3 112.9(3) . . ?
C10 Zr2 C6 32.86(17) . . ?
C10 Zr2 C7 53.99(19) . . ?
C10 Zr2 C8 53.78(19) . . ?
C10 Zr2 C9 32.66(16) . . ?
O2_1 Zr2 Zr3 75.9(4) . . ?
O2_1 Zr2 C6 118.6(5) . . ?
O2_1 Zr2 C7 125.4(5) . . ?
O2_1 Zr2 C8 95.8(5) . . ?
O2_1 Zr2 C9 72.4(4) . . ?
O2_1 Zr2 C10 85.8(5) . . ?
O3_2 Zr2 Zr3 116.3(4) 2_655 . ?
O3_2 Zr2 C6 123.3(5) 2_655 . ?
O3_2 Zr2 C7 91.2(5) 2_655 . ?
O3_2 Zr2 C8 73.9(5) 2_655 . ?
O3_2 Zr2 C9 93.2(6) 2_655 . ?
O3_2 Zr2 C10 125.0(6) 2_655 . ?
O3_2 Zr2 O2_1 83.5(5) 2_655 . ?
O1 Zr3 O2 72.5(5) . . ?
O1 Zr3 O4 74.1(5) . . ?
O1 Zr3 C11 152.2(5) . . ?
O1 Zr3 C12 153.0(5) . . ?
O1 Zr3 C13 152.3(4) . . ?
O1 Zr3 C14 151.1(5) . . ?
O1 Zr3 C15 151.0(4) . . ?
O1 Zr3 O1_1 79.6(5) . . ?
O1 Zr3 O1_3 80.5(5) . . ?
O1 Zr3 O4_4 80.5(5) . . ?
O2 Zr3 O4 91.8(4) . . ?
O2 Zr3 C11 117.7(6) . . ?
O2 Zr3 C12 134.0(5) . . ?
O2 Zr3 C13 108.7(6) . . ?
O2 Zr3 C14 81.0(5) . . ?
O2 Zr3 C15 86.8(5) . . ?
O2 Zr3 O1_1 85.7(5) . . ?
O2 Zr3 O1_3 152.7(5) . . ?
O2 Zr3 O4_4 152.7(5) . . ?
O4 Zr3 C11 79.7(5) . . ?
O4 Zr3 C12 105.1(6) . . ?
O4 Zr3 C13 132.6(5) . . ?
O4 Zr3 C14 118.8(6) . . ?
O4 Zr3 C15 86.9(5) . . ?
O4 Zr3 O1_1 153.0(5) . . ?
O4 Zr3 O1_3 84.0(5) . . ?
O4 Zr3 O4_4 84.0(5) . . ?
C12 Zr3 C11 31.56(19) . . ?
C13 Zr3 C11 52.9(2) . . ?
C13 Zr3 C12 32.04(17) . . ?
C13 Zr3 C15 53.5(2) . . ?
C14 Zr3 C11 53.1(2) . . ?
C14 Zr3 C12 53.3(2) . . ?
C14 Zr3 C13 32.65(17) . . ?
C14 Zr3 C15 32.46(18) . . ?
C15 Zr3 C11 31.78(18) . . ?
C15 Zr3 C12 52.8(2) . . ?
O1_1 Zr3 C11 125.0(5) . . ?
O1_1 Zr3 C12 95.7(6) . . ?
O1_1 Zr3 C13 73.0(5) . . ?
O1_1 Zr3 C14 87.3(6) . . ?
O1_1 Zr3 C15 119.7(5) . . ?
O1_3 Zr3 C11 88.1(6) . . ?
O1_3 Zr3 C12 72.7(5) . . ?
O1_3 Zr3 C13 93.6(6) . . ?
O1_3 Zr3 C14 124.5(5) . . ?
O1_3 Zr3 C15 119.7(6) . . ?
O1_3 Zr3 O1_1 86.0(5) . . ?
O4_4 Zr3 C11 88.1(6) . . ?
O4_4 Zr3 C12 72.7(5) . . ?
O4_4 Zr3 C13 93.6(6) . . ?
O4_4 Zr3 C14 124.5(5) . . ?
O4_4 Zr3 C15 119.7(6) . . ?
O4_4 Zr3 O1_1 86.0(5) . . ?
O5 Zr4 O6 73.1(5) . . ?
O5 Zr4 O8 72.8(4) . . ?
O5 Zr4 C16 151.9(4) . . ?
O5 Zr4 C17 151.6(4) . . ?
O5 Zr4 C18 151.6(4) . . ?
O5 Zr4 C19 151.9(4) . . ?
O5 Zr4 C20 152.0(4) . . ?
O5 Zr4 O4_1 80.3(5) . . ?
O5 Zr4 O4_3 79.4(5) . . ?
O5 Zr4 O1_4 79.4(5) . . ?
O6 Zr4 C16 119.6(5) . . ?
O6 Zr4 C17 87.7(5) . . ?
O6 Zr4 C18 80.6(5) . . ?
O6 Zr4 C19 107.0(5) . . ?
O6 Zr4 C20 133.9(5) . . ?
O6 Zr4 O4_3 84.3(5) . . ?
O6 Zr4 O1_4 84.3(5) . . ?
O8 Zr4 O6 93.0(4) . . ?
O8 Zr4 C16 81.1(4) . . ?
O8 Zr4 C17 88.0(5) . . ?
O8 Zr4 C18 119.9(5) . . ?
O8 Zr4 C19 134.4(4) . . ?
O8 Zr4 C20 107.5(5) . . ?
O8 Zr4 O4_1 85.2(5) . . ?
O8 Zr4 O4_3 151.6(5) . . ?
O8 Zr4 O1_4 151.6(5) . . ?
C16 Zr4 C18 53.60(18) . . ?
C16 Zr4 C19 53.26(17) . . ?
C16 Zr4 C20 32.18(15) . . ?
C17 Zr4 C16 32.50(15) . . ?
C17 Zr4 C18 32.46(16) . . ?
C17 Zr4 C19 53.44(19) . . ?
C17 Zr4 C20 53.48(17) . . ?
C18 Zr4 C19 32.13(16) . . ?
C18 Zr4 C20 53.24(18) . . ?
C20 Zr4 C19 31.96(14) . . ?
O4_1 Zr4 O6 152.5(5) . . ?
O4_1 Zr4 C16 87.3(5) . . ?
O4_1 Zr4 C17 119.6(5) . . ?
O4_1 Zr4 C18 123.8(5) . . ?
O4_1 Zr4 C19 93.4(5) . . ?
O4_1 Zr4 C20 72.0(5) . . ?
O4_1 Zr4 O4_3 84.4(5) . . ?
O4_1 Zr4 O1_4 84.4(5) . . ?
O4_3 Zr4 C16 124.6(5) . . ?
O4_3 Zr4 C17 120.0(5) . . ?
O4_3 Zr4 C18 87.7(5) . . ?
O4_3 Zr4 C19 72.7(5) . . ?
O4_3 Zr4 C20 94.3(5) . . ?
O1_4 Zr4 C16 124.6(5) . . ?
O1_4 Zr4 C17 120.0(5) . . ?
O1_4 Zr4 C18 87.7(5) . . ?
O1_4 Zr4 C19 72.7(5) . . ?
O1_4 Zr4 C20 94.3(5) . . ?
O5 Zr5 O6 73.7(5) . . ?
O5 Zr5 O7 72.7(4) . . ?
O5 Zr5 C21 152.6(4) . . ?
O5 Zr5 C22 154.5(5) . . ?
O5 Zr5 C23 152.5(5) . . ?
O5 Zr5 C24 149.7(4) . . ?
O5 Zr5 C25 149.7(5) . . ?
O5 Zr5 O1_2 80.5(5) . . ?
O5 Zr5 O3_3 80.9(5) . . ?
O5 Zr5 O2_4 80.9(5) . . ?
O6 Zr5 C21 101.4(6) . . ?
O6 Zr5 C22 129.9(5) . . ?
O6 Zr5 C23 119.8(6) . . ?
O6 Zr5 C24 87.5(5) . . ?
O6 Zr5 C25 76.8(5) . . ?
O6 Zr5 O1_2 154.0(5) . . ?
O6 Zr5 O3_3 86.3(5) . . ?
O6 Zr5 O2_4 86.3(5) . . ?
O7 Zr5 O6 91.2(5) . . ?
O7 Zr5 C21 134.7(4) . . ?
O7 Zr5 C22 111.5(6) . . ?
O7 Zr5 C23 82.7(5) . . ?
O7 Zr5 C24 84.4(5) . . ?
O7 Zr5 C25 114.9(6) . . ?
O7 Zr5 O1_2 84.2(5) . . ?
O7 Zr5 O3_3 153.1(5) . . ?
O7 Zr5 O2_4 153.1(5) . . ?
C21 Zr5 C22 32.01(16) . . ?
C23 Zr5 C21 53.20(19) . . ?
C23 Zr5 C22 32.06(16) . . ?
C24 Zr5 C21 53.4(2) . . ?
C24 Zr5 C22 53.32(19) . . ?
C24 Zr5 C23 32.32(17) . . ?
C24 Zr5 C25 32.44(18) . . ?
C25 Zr5 C21 32.24(18) . . ?
C25 Zr5 C22 53.3(2) . . ?
C25 Zr5 C23 53.5(2) . . ?
O1_2 Zr5 C21 99.9(6) . . ?
O1_2 Zr5 C22 75.0(5) . . ?
O1_2 Zr5 C23 85.1(6) . . ?
O1_2 Zr5 C24 117.3(6) . . ?
O1_2 Zr5 C25 128.2(5) . . ?
O3_3 Zr5 C21 71.8(5) . . ?
O3_3 Zr5 C22 90.2(6) . . ?
O3_3 Zr5 C23 121.5(5) . . ?
O3_3 Zr5 C24 122.2(6) . . ?
O3_3 Zr5 C25 90.6(6) . . ?
O3_3 Zr5 O1_2 86.4(5) . . ?
O2_4 Zr5 C21 71.8(5) . . ?
O2_4 Zr5 C22 90.2(6) . . ?
O2_4 Zr5 C23 121.5(5) . . ?
O2_4 Zr5 C24 122.2(6) . . ?
O2_4 Zr5 C25 90.6(6) . . ?
O2_4 Zr5 O1_2 86.4(5) . . ?
O5 Zr6 Zr4 36.3(3) . . ?
O5 Zr6 O7 72.6(4) . . ?
O5 Zr6 O8 72.9(5) . . ?
O5 Zr6 C26 150.8(5) . . ?
O5 Zr6 C27 149.1(4) . . ?
O5 Zr6 C28 150.7(5) . . ?
O5 Zr6 C29 153.6(4) . . ?
O5 Zr6 C30 153.7(4) . . ?
O5 Zr6 O3_1 80.3(5) . . ?
O5 Zr6 O2_2 81.2(5) . . ?
O7 Zr6 Zr4 85.5(4) . . ?
O7 Zr6 C26 94.2(5) . . ?
O7 Zr6 C27 76.5(4) . . ?
O7 Zr6 C28 95.0(5) . . ?
O7 Zr6 C29 126.6(5) . . ?
O7 Zr6 C30 126.4(5) . . ?
O7 Zr6 O3_1 152.4(5) . . ?
O7 Zr6 O2_2 88.3(5) . . ?
O8 Zr6 Zr4 37.2(3) . . ?
O8 Zr6 O7 92.2(5) . . ?
O8 Zr6 C26 82.0(5) . . ?
O8 Zr6 C27 109.4(5) . . ?
O8 Zr6 C28 135.3(5) . . ?
O8 Zr6 C29 118.9(6) . . ?
O8 Zr6 C30 87.3(5) . . ?
O8 Zr6 O3_1 84.8(5) . . ?
O8 Zr6 O2_2 152.6(5) . . ?
C26 Zr6 Zr4 118.9(4) . . ?
C26 Zr6 C27 32.38(15) . . ?
C26 Zr6 C28 53.53(18) . . ?
C26 Zr6 C29 53.93(19) . . ?
C27 Zr6 Zr4 141.8(4) . . ?
C27 Zr6 C28 32.07(16) . . ?
C28 Zr6 Zr4 172.4(3) . . ?
C29 Zr6 Zr4 145.4(4) . . ?
C29 Zr6 C27 53.5(2) . . ?
C29 Zr6 C28 32.21(18) . . ?
C30 Zr6 Zr4 120.3(4) . . ?
C30 Zr6 C26 32.75(17) . . ?
C30 Zr6 C27 53.81(18) . . ?
C30 Zr6 C28 53.7(2) . . ?
C30 Zr6 C29 32.64(17) . . ?
O3_1 Zr6 Zr4 75.6(4) . . ?
O3_1 Zr6 C26 112.5(5) . . ?
O3_1 Zr6 C27 130.3(5) . . ?
O3_1 Zr6 C28 106.4(6) . . ?
O3_1 Zr6 C29 77.7(5) . . ?
O3_1 Zr6 C30 80.9(5) . . ?
O2_2 Zr6 Zr4 115.8(4) . . ?
O2_2 Zr6 C26 125.3(5) . . ?
O2_2 Zr6 C27 97.3(6) . . ?
O2_2 Zr6 C28 71.8(5) . . ?
O2_2 Zr6 C29 81.6(6) . . ?
O2_2 Zr6 C30 114.2(6) . . ?
O2_2 Zr6 O3_1 82.3(5) . . ?
Zr1 O1 H1 111.7 . . ?
Zr2 O1 Zr1 108.0(5) . . ?
Zr2 O1 Zr3 107.5(5) . . ?
Zr2 O1 H1 111.7 . . ?
Zr3 O1 Zr1 106.1(5) . . ?
Zr3 O1 H1 111.7 . . ?
Zr2 O2 Zr3 104.5(5) . . ?
Zr2 O2 H2 127.7 . . ?
Zr3 O2 H2 127.7 . . ?
Zr1 O3 Zr2 104.2(4) . . ?
Zr1 O3 H3 127.9 . . ?
Zr2 O3 H3 127.9 . . ?
Zr1 O4 Zr3 103.8(5) . . ?
Zr1 O4 H4 128.1 . . ?
Zr3 O4 H4 128.1 . . ?
Zr4 O5 Zr6 107.2(5) . . ?
Zr4 O5 H5 111.0 . . ?
Zr5 O5 Zr4 108.5(6) . . ?
Zr5 O5 Zr6 108.1(5) . . ?
Zr5 O5 H5 111.0 . . ?
Zr6 O5 H5 111.0 . . ?
Zr4 O6 H6 128.3 . . ?
Zr5 O6 Zr4 103.4(6) . . ?
Zr5 O6 H6 128.3 . . ?
Zr5 O7 H7 127.5 . . ?
Zr6 O7 Zr5 104.9(5) . . ?
Zr6 O7 H7 127.5 . . ?
Zr4 O8 H8 127.1 . . ?
Zr6 O8 Zr4 105.9(5) . . ?
Zr6 O8 H8 127.1 . . ?
Zr1 C1 H1A 118.0 . . ?
C2 C1 Zr1 73.6(5) . . ?
C2 C1 H1A 126.0 . . ?
C2 C1 C5 108.0 . . ?
C5 C1 Zr1 74.4(6) . . ?
C5 C1 H1A 126.0 . . ?
Zr1 C2 H2A 117.7 . . ?
C1 C2 Zr1 74.2(5) . . ?
C1 C2 H2A 126.0 . . ?
C3 C2 Zr1 74.1(5) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 H2A 126.0 . . ?
Zr1 C3 H3A 118.0 . . ?
C2 C3 Zr1 73.6(5) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 Zr1 74.4(6) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 H3A 126.0 . . ?
Zr1 C4 H4A 118.5 . . ?
C3 C4 Zr1 73.5(5) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 Zr1 74.0(5) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 H4A 126.0 . . ?
Zr1 C5 H5A 118.5 . . ?
C1 C5 Zr1 73.5(5) . . ?
C1 C5 H5A 126.0 . . ?
C4 C5 Zr1 74.0(5) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 H5A 126.0 . . ?
Zr2 C6 H6A 117.4 . . ?
C7 C6 Zr2 75.3(6) . . ?
C7 C6 H6A 126.0 . . ?
C7 C6 C10 108.0 . . ?
C10 C6 Zr2 73.3(5) . . ?
C10 C6 H6A 126.0 . . ?
Zr2 C7 H7A 119.1 . . ?
C6 C7 Zr2 72.2(6) . . ?
C6 C7 H7A 126.0 . . ?
C8 C7 Zr2 74.6(5) . . ?
C8 C7 C6 108.0 . . ?
C8 C7 H7A 126.0 . . ?
Zr2 C8 H8A 119.8 . . ?
C7 C8 Zr2 73.2(5) . . ?
C7 C8 H8A 126.0 . . ?
C7 C8 C9 108.0 . . ?
C9 C8 Zr2 72.8(5) . . ?
C9 C8 H8A 126.0 . . ?
Zr2 C9 H9 118.6 . . ?
C8 C9 Zr2 75.0(6) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Zr2 72.3(6) . . ?
C10 C9 C8 108.0 . . ?
C10 C9 H9 126.0 . . ?
Zr2 C10 H10 117.1 . . ?
C6 C10 Zr2 73.8(5) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Zr2 75.1(6) . . ?
C9 C10 C6 108.0 . . ?
C9 C10 H10 126.0 . . ?
Zr3 C11 H11 120.2 . . ?
C12 C11 Zr3 73.6(6) . . ?
C12 C11 H11 126.0 . . ?
C12 C11 C15 108.0 . . ?
C15 C11 Zr3 72.0(6) . . ?
C15 C11 H11 126.0 . . ?
Zr3 C12 H12 119.5 . . ?
C11 C12 Zr3 74.8(6) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 Zr3 71.5(6) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 H12 126.0 . . ?
Zr3 C13 H13 116.8 . . ?
C12 C13 Zr3 76.5(7) . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0 . . ?
C14 C13 Zr3 72.7(6) . . ?
C14 C13 H13 126.0 . . ?
Zr3 C14 H14 115.8 . . ?
C13 C14 Zr3 74.6(6) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Zr3 75.7(6) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 H14 126.0 . . ?
Zr3 C15 H15 117.9 . . ?
C11 C15 Zr3 76.2(7) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Zr3 71.8(6) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 H15 126.0 . . ?
Zr4 C16 H16 117.7 . . ?
C17 C16 Zr4 73.1(5) . . ?
C17 C16 H16 126.0 . . ?
C17 C16 C20 108.0 . . ?
C20 C16 Zr4 75.1(5) . . ?
C20 C16 H16 126.0 . . ?
Zr4 C17 H17 117.0 . . ?
C16 C17 Zr4 74.4(6) . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C18 108.0 . . ?
C18 C17 Zr4 74.6(5) . . ?
C18 C17 H17 126.0 . . ?
Zr4 C18 H18 117.9 . . ?
C17 C18 Zr4 72.9(5) . . ?
C17 C18 H18 126.0 . . ?
C17 C18 C19 108.0 . . ?
C19 C18 Zr4 75.1(5) . . ?
C19 C18 H18 126.0 . . ?
Zr4 C19 H19 119.2 . . ?
C18 C19 Zr4 72.8(5) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Zr4 73.9(5) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 H19 126.0 . . ?
Zr4 C20 H20 119.1 . . ?
C16 C20 Zr4 72.7(5) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 Zr4 74.1(6) . . ?
C19 C20 C16 108.0 . . ?
C19 C20 H20 126.0 . . ?
Zr5 C21 H21 118.6 . . ?
C22 C21 Zr5 74.4(6) . . ?
C22 C21 H21 126.0 . . ?
C22 C21 C25 108.0 . . ?
C25 C21 Zr5 72.9(6) . . ?
C25 C21 H21 126.0 . . ?
Zr5 C22 H22 119.0 . . ?
C21 C22 Zr5 73.6(6) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 Zr5 73.3(6) . . ?
C23 C22 C21 108.0 . . ?
C23 C22 H22 126.0 . . ?
Zr5 C23 H23 118.3 . . ?
C22 C23 Zr5 74.7(6) . . ?
C22 C23 H23 126.0 . . ?
C22 C23 C24 108.0 . . ?
C24 C23 Zr5 73.0(6) . . ?
C24 C23 H23 126.0 . . ?
Zr5 C24 H24 117.4 . . ?
C23 C24 Zr5 74.7(6) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 Zr5 74.0(6) . . ?
C25 C24 C23 108.0 . . ?
C25 C24 H24 126.0 . . ?
Zr5 C25 H25 117.6 . . ?
C21 C25 Zr5 74.8(6) . . ?
C21 C25 H25 126.0 . . ?
C24 C25 Zr5 73.6(6) . . ?
C24 C25 C21 108.0 . . ?
C24 C25 H25 126.0 . . ?
Zr6 C26 H26 117.6 . . ?
C27 C26 Zr6 75.4(6) . . ?
C27 C26 H26 126.0 . . ?
C27 C26 C30 108.0 . . ?
C30 C26 Zr6 73.0(6) . . ?
C30 C26 H26 126.0 . . ?
Zr6 C27 H27 119.3 . . ?
C26 C27 Zr6 72.3(6) . . ?
C26 C27 H27 126.0 . . ?
C26 C27 C28 108.0 . . ?
C28 C27 Zr6 74.3(6) . . ?
C28 C27 H27 126.0 . . ?
Zr6 C28 H28 119.7 . . ?
C27 C28 Zr6 73.6(6) . . ?
C27 C28 H28 126.0 . . ?
C27 C28 C29 108.0 . . ?
C29 C28 Zr6 72.6(6) . . ?
C29 C28 H28 126.0 . . ?
Zr6 C29 H29 118.3 . . ?
C28 C29 Zr6 75.2(6) . . ?
C28 C29 H29 126.0 . . ?
C30 C29 Zr6 72.5(6) . . ?
C30 C29 C28 108.0 . . ?
C30 C29 H29 126.0 . . ?
Zr6 C30 H30 117.0 . . ?
C26 C30 Zr6 74.2(6) . . ?
C26 C30 H30 126.0 . . ?
C29 C30 Zr6 74.9(6) . . ?
C29 C30 C26 108.0 . . ?
C29 C30 H30 126.0 . . ?
C7_1 O1_1 Zr3 129.6(14) . . ?
C7_1 O2_1 Zr2 129.6(15) . . ?
C8_1 O3_1 Zr6 126.8(15) . . ?
C8_1 O4_1 Zr4 133.0(15) . . ?
N2_1 N1_1 C1_1 116.2 . . ?
N3_1 N2_1 N1_1 172.3 . . ?
C2_1 C1_1 N1_1 124.0 . . ?
C6_1 C1_1 N1_1 115.7 . . ?
C6_1 C1_1 C2_1 120.3 . . ?
C1_1 C2_1 H2_1 120.3 . . ?
C3_1 C2_1 C1_1 119.5 . . ?
C3_1 C2_1 H2_1 120.3 . . ?
C2_1 C3_1 C7_1 123.4(11) . . ?
C4_1 C3_1 C2_1 120.9 . . ?
C4_1 C3_1 C7_1 115.4(11) . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C3_1 C4_1 C5_1 119.1 . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 C8_1 117.1(12) . . ?
C6_1 C5_1 C4_1 120.3 . . ?
C6_1 C5_1 C8_1 122.5(12) . . ?
C1_1 C6_1 C5_1 120.1 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
O1_1 C7_1 C3_1 118(2) . . ?
O2_1 C7_1 O1_1 127(2) . . ?
O2_1 C7_1 C3_1 115(2) . . ?
O3_1 C8_1 C5_1 114(2) . . ?
O4_1 C8_1 O3_1 126(2) . . ?
O4_1 C8_1 C5_1 120(2) . . ?
C7_2 O1_2 Zr5 132.2(17) . . ?
C7_2 O2_2 Zr6 132(2) . . ?
C8_2 O3_2 Zr2 129.9(18) . 2_655 ?
C8_2 O4_2 Zr1 130.2(17) . 2_655 ?
N2_2 N1_2 C1_2 116.2 . . ?
N3_2 N2_2 N1_2 172.2 . . ?
C2_2 C1_2 N1_2 124.0 . . ?
C6_2 C1_2 N1_2 115.7 . . ?
C6_2 C1_2 C2_2 120.3 . . ?
C1_2 C2_2 H2_2 120.3 . . ?
C3_2 C2_2 C1_2 119.4 . . ?
C3_2 C2_2 H2_2 120.3 . . ?
C2_2 C3_2 C7_2 113.3(15) . . ?
C4_2 C3_2 C2_2 121.0 . . ?
C4_2 C3_2 C7_2 125.6(15) . . ?
C3_2 C4_2 H4_2 120.5 . . ?
C3_2 C4_2 C5_2 119.0 . . ?
C5_2 C4_2 H4_2 120.5 . . ?
C4_2 C5_2 C8_2 121.7(15) . . ?
C6_2 C5_2 C4_2 120.4 . . ?
C6_2 C5_2 C8_2 117.4(16) . . ?
C1_2 C6_2 C5_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
O1_2 C7_2 C3_2 112(2) . . ?
O2_2 C7_2 O1_2 123(3) . . ?
O2_2 C7_2 C3_2 124(3) . . ?
O3_2 C8_2 O4_2 128(3) . . ?
O3_2 C8_2 C5_2 119(3) . . ?
O4_2 C8_2 C5_2 113(2) . . ?
C7_3 O1_3 Zr3 129.9(14) . . ?
C7_3 O2_3 Zr1 128.9(13) . . ?
C8_3 O3_3 Zr5 127.9(13) . . ?
C8_3 O4_3 Zr4 131.4(14) . . ?
N2_3 N1_3 C1_3 116.2 . . ?
N3_3 N2_3 N1_3 172.2 . . ?
C2_3 C1_3 N1_3 124.0 . . ?
C6_3 C1_3 N1_3 115.7 . . ?
C6_3 C1_3 C2_3 120.3 . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C3_3 C2_3 C1_3 119.4 . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C2_3 C3_3 C7_3 119.0(13) . . ?
C4_3 C3_3 C2_3 121.0 . . ?
C4_3 C3_3 C7_3 119.6(13) . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 C5_3 119.0 . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C8_3 113.5(15) . . ?
C6_3 C5_3 C4_3 120.3 . . ?
C6_3 C5_3 C8_3 125.0(15) . . ?
C1_3 C6_3 C5_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
O1_3 C7_3 O2_3 124.4(19) . . ?
O1_3 C7_3 C3_3 117.3(19) . . ?
O2_3 C7_3 C3_3 117.2(19) . . ?
O3_3 C8_3 C5_3 116.0(19) . . ?
O4_3 C8_3 O3_3 126.2(19) . . ?
O4_3 C8_3 C5_3 114(2) . . ?
C7_4 O1_4 Zr4 131.4(14) . . ?
C7_4 O2_4 Zr5 127.9(13) . . ?
C8_4 O3_4 Zr1 128.9(13) . . ?
C8_4 O4_4 Zr3 129.9(14) . . ?
N2_4 N1_4 C1_4 116.2 . . ?
N3_4 N2_4 N1_4 172.3 . . ?
C2_4 C1_4 N1_4 124.1 . . ?
C6_4 C1_4 N1_4 115.8 . . ?
C6_4 C1_4 C2_4 120.1 . . ?
C1_4 C2_4 H2_4 120.3 . . ?
C3_4 C2_4 C1_4 119.5 . . ?
C3_4 C2_4 H2_4 120.3 . . ?
C2_4 C3_4 C7_4 131.9(17) . . ?
C4_4 C3_4 C2_4 120.9 . . ?
C4_4 C3_4 C7_4 106.0(17) . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 C5_4 119.0 . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C8_4 126(2) . . ?
C6_4 C5_4 C4_4 120.3 . . ?
C6_4 C5_4 C8_4 112(2) . . ?
C1_4 C6_4 C5_4 120.1 . . ?
C1_4 C6_4 H6_4 119.9 . . ?
C5_4 C6_4 H6_4 119.9 . . ?
O1_4 C7_4 O2_4 126.2(19) . . ?
O1_4 C7_4 C3_4 119(2) . . ?
O2_4 C7_4 C3_4 113(2) . . ?
O3_4 C8_4 C5_4 119(2) . . ?
O4_4 C8_4 O3_4 124.4(19) . . ?
O4_4 C8_4 C5_4 117(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 C1 C2 C3 67.0(5) . . . . ?
Zr1 C1 C5 C4 -66.5(5) . . . . ?
Zr1 C2 C3 C4 67.0(5) . . . . ?
Zr1 C3 C4 C5 66.5(5) . . . . ?
Zr1 C4 C5 C1 66.2(6) . . . . ?
Zr1 O4_2 C8_2 O3_2 -6(4) 2_655 . . . ?
Zr1 O4_2 C8_2 C5_2 173.2(10) 2_655 . . . ?
Zr1 O2_3 C7_3 O1_3 29(4) . . . . ?
Zr1 O2_3 C7_3 C3_3 -163.6(17) . . . . ?
Zr1 O3_4 C8_4 O4_4 29(4) . . . . ?
Zr1 O3_4 C8_4 C5_4 -150(2) . . . . ?
Zr2 C6 C7 C8 -66.6(5) . . . . ?
Zr2 C6 C10 C9 67.9(6) . . . . ?
Zr2 C7 C8 C9 -65.0(6) . . . . ?
Zr2 C8 C9 C10 -65.3(5) . . . . ?
Zr2 C9 C10 C6 -67.1(5) . . . . ?
Zr2 O2_1 C7_1 O1_1 -19(3) . . . . ?
Zr2 O2_1 C7_1 C3_1 168.5(9) . . . . ?
Zr2 O3_2 C8_2 O4_2 5(3) 2_655 . . . ?
Zr2 O3_2 C8_2 C5_2 -174.3(11) 2_655 . . . ?
Zr3 C11 C12 C13 64.3(6) . . . . ?
Zr3 C11 C15 C14 -65.3(6) . . . . ?
Zr3 C12 C13 C14 66.5(6) . . . . ?
Zr3 C13 C14 C15 69.0(7) . . . . ?
Zr3 C14 C15 C11 68.2(6) . . . . ?
Zr3 O1_1 C7_1 O2_1 19(3) . . . . ?
Zr3 O1_1 C7_1 C3_1 -167.7(9) . . . . ?
Zr3 O1_3 C7_3 O2_3 -33(4) . . . . ?
Zr3 O1_3 C7_3 C3_3 158.7(17) . . . . ?
Zr3 O4_4 C8_4 O3_4 -33(4) . . . . ?
Zr3 O4_4 C8_4 C5_4 145(2) . . . . ?
Zr4 C16 C17 C18 -67.6(5) . . . . ?
Zr4 C16 C20 C19 66.3(6) . . . . ?
Zr4 C17 C18 C19 -67.5(5) . . . . ?
Zr4 C18 C19 C20 -66.0(5) . . . . ?
Zr4 C19 C20 C16 -65.3(5) . . . . ?
Zr4 O4_1 C8_1 O3_1 -22(3) . . . . ?
Zr4 O4_1 C8_1 C5_1 159.3(11) . . . . ?
Zr4 O4_3 C8_3 O3_3 25(4) . . . . ?
Zr4 O4_3 C8_3 C5_3 -176.8(14) . . . . ?
Zr4 O1_4 C7_4 O2_4 25(4) . . . . ?
Zr4 O1_4 C7_4 C3_4 -138(2) . . . . ?
Zr5 C21 C22 C23 65.7(6) . . . . ?
Zr5 C21 C25 C24 -66.7(6) . . . . ?
Zr5 C22 C23 C24 65.9(6) . . . . ?
Zr5 C23 C24 C25 67.1(6) . . . . ?
Zr5 C24 C25 C21 67.5(6) . . . . ?
Zr5 O1_2 C7_2 O2_2 7(3) . . . . ?
Zr5 O1_2 C7_2 C3_2 -177.0(10) . . . . ?
Zr5 O3_3 C8_3 O4_3 -23(4) . . . . ?
Zr5 O3_3 C8_3 C5_3 178.8(15) . . . . ?
Zr5 O2_4 C7_4 O1_4 -23(4) . . . . ?
Zr5 O2_4 C7_4 C3_4 141(2) . . . . ?
Zr6 C26 C27 C28 66.3(6) . . . . ?
Zr6 C26 C30 C29 -67.9(6) . . . . ?
Zr6 C27 C28 C29 64.9(6) . . . . ?
Zr6 C28 C29 C30 65.6(6) . . . . ?
Zr6 C29 C30 C26 67.4(5) . . . . ?
Zr6 O3_1 C8_1 O4_1 22(3) . . . . ?
Zr6 O3_1 C8_1 C5_1 -159.8(10) . . . . ?
Zr6 O2_2 C7_2 O1_2 -2(3) . . . . ?
Zr6 O2_2 C7_2 C3_2 -177.2(12) . . . . ?
C1 C2 C3 Zr1 -67.0(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C5 Zr1 66.5(5) . . . . ?
C2 C1 C5 C4 0.0 . . . . ?
C2 C3 C4 Zr1 -66.5(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 Zr1 -66.2(6) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C5 C1 C2 Zr1 -67.0(5) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C6 C7 C8 Zr2 65.0(6) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C6 C10 Zr2 -67.9(6) . . . . ?
C7 C6 C10 C9 0.0 . . . . ?
C7 C8 C9 Zr2 65.3(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 Zr2 67.1(5) . . . . ?
C8 C9 C10 C6 0.0 . . . . ?
C10 C6 C7 Zr2 66.6(5) . . . . ?
C10 C6 C7 C8 0.0 . . . . ?
C11 C12 C13 Zr3 -66.5(6) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C15 Zr3 65.3(6) . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
C12 C13 C14 Zr3 -69.0(7) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 Zr3 -68.2(6) . . . . ?
C13 C14 C15 C11 0.0 . . . . ?
C15 C11 C12 Zr3 -64.3(6) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
C16 C17 C18 Zr4 67.5(5) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C20 Zr4 -66.3(6) . . . . ?
C17 C16 C20 C19 0.0 . . . . ?
C17 C18 C19 Zr4 66.0(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 Zr4 65.3(5) . . . . ?
C18 C19 C20 C16 0.0 . . . . ?
C20 C16 C17 Zr4 67.6(5) . . . . ?
C20 C16 C17 C18 0.0 . . . . ?
C21 C22 C23 Zr5 -65.9(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C25 Zr5 66.7(6) . . . . ?
C22 C21 C25 C24 0.0 . . . . ?
C22 C23 C24 Zr5 -67.1(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 Zr5 -67.5(6) . . . . ?
C23 C24 C25 C21 0.0 . . . . ?
C25 C21 C22 Zr5 -65.7(6) . . . . ?
C25 C21 C22 C23 0.0 . . . . ?
C26 C27 C28 Zr6 -64.9(6) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C30 Zr6 67.9(6) . . . . ?
C27 C26 C30 C29 0.0 . . . . ?
C27 C28 C29 Zr6 -65.6(6) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 Zr6 -67.4(6) . . . . ?
C28 C29 C30 C26 0.0 . . . . ?
C30 C26 C27 Zr6 -66.3(6) . . . . ?
C30 C26 C27 C28 0.0 . . . . ?
N1_1 C1_1 C2_1 C3_1 -179.0 . . . . ?
N1_1 C1_1 C6_1 C5_1 179.6 . . . . ?
N2_1 N1_1 C1_1 C2_1 -7.6 . . . . ?
N2_1 N1_1 C1_1 C6_1 172.8 . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.9 . . . . ?
C1_1 C2_1 C3_1 C7_1 -174.2(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.5 . . . . ?
C2_1 C3_1 C7_1 O1_1 -166.6(13) . . . . ?
C2_1 C3_1 C7_1 O2_1 7(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.1 . . . . ?
C3_1 C4_1 C5_1 C8_1 175.5(12) . . . . ?
C4_1 C3_1 C7_1 O1_1 20(2) . . . . ?
C4_1 C3_1 C7_1 O2_1 -166.6(13) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.4 . . . . ?
C4_1 C5_1 C8_1 O3_1 174.1(12) . . . . ?
C4_1 C5_1 C8_1 O4_1 -7(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.6 . . . . ?
C6_1 C5_1 C8_1 O3_1 -11(2) . . . . ?
C6_1 C5_1 C8_1 O4_1 167.9(14) . . . . ?
C7_1 C3_1 C4_1 C5_1 174.3(12) . . . . ?
C8_1 C5_1 C6_1 C1_1 -175.6(13) . . . . ?
N1_2 C1_2 C2_2 C3_2 -178.9 . . . . ?
N1_2 C1_2 C6_2 C5_2 179.7 . . . . ?
N2_2 N1_2 C1_2 C2_2 -7.6 . . . . ?
N2_2 N1_2 C1_2 C6_2 172.8 . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.9 . . . . ?
C1_2 C2_2 C3_2 C7_2 175.7(16) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.1 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.5 . . . . ?
C2_2 C3_2 C7_2 O1_2 161.8(13) . . . . ?
C2_2 C3_2 C7_2 O2_2 -23(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.3 . . . . ?
C3_2 C4_2 C5_2 C8_2 172.1(16) . . . . ?
C4_2 C3_2 C7_2 O1_2 -22(3) . . . . ?
C4_2 C3_2 C7_2 O2_2 153.9(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.6 . . . . ?
C4_2 C5_2 C8_2 O3_2 -161.1(15) . . . . ?
C4_2 C5_2 C8_2 O4_2 19(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.6 . . . . ?
C6_2 C5_2 C8_2 O3_2 11(2) . . . . ?
C6_2 C5_2 C8_2 O4_2 -168.5(13) . . . . ?
C7_2 C3_2 C4_2 C5_2 -175.7(19) . . . . ?
C8_2 C5_2 C6_2 C1_2 -172.7(15) . . . . ?
N1_3 C1_3 C2_3 C3_3 -178.9 . . . . ?
N1_3 C1_3 C6_3 C5_3 179.6 . . . . ?
N2_3 N1_3 C1_3 C2_3 -7.7 . . . . ?
N2_3 N1_3 C1_3 C6_3 172.8 . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.9 . . . . ?
C1_3 C2_3 C3_3 C7_3 -173(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.1 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.5 . . . . ?
C2_3 C3_3 C7_3 O1_3 151.7(17) . . . . ?
C2_3 C3_3 C7_3 O2_3 -17(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.2 . . . . ?
C3_3 C4_3 C5_3 C8_3 168(2) . . . . ?
C4_3 C3_3 C7_3 O1_3 -21(3) . . . . ?
C4_3 C3_3 C7_3 O2_3 170.7(17) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.5 . . . . ?
C4_3 C5_3 C8_3 O3_3 -163.3(19) . . . . ?
C4_3 C5_3 C8_3 O4_3 36(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.6 . . . . ?
C6_3 C5_3 C8_3 O3_3 4(3) . . . . ?
C6_3 C5_3 C8_3 O4_3 -156.6(16) . . . . ?
C7_3 C3_3 C4_3 C5_3 173(3) . . . . ?
C8_3 C5_3 C6_3 C1_3 -167(2) . . . . ?
N1_4 C1_4 C2_4 C3_4 -178.9 . . . . ?
N1_4 C1_4 C6_4 C5_4 179.6 . . . . ?
N2_4 N1_4 C1_4 C2_4 -7.7 . . . . ?
N2_4 N1_4 C1_4 C6_4 172.8 . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.8 . . . . ?
C1_4 C2_4 C3_4 C7_4 165(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.1 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5 . . . . ?
C2_4 C3_4 C7_4 O1_4 161.2(19) . . . . ?
C2_4 C3_4 C7_4 O2_4 -4(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.1 . . . . ?
C3_4 C4_4 C5_4 C8_4 -164(3) . . . . ?
C4_4 C3_4 C7_4 O1_4 -32(3) . . . . ?
C4_4 C3_4 C7_4 O2_4 162.8(19) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.4 . . . . ?
C4_4 C5_4 C8_4 O3_4 -180(2) . . . . ?
C4_4 C5_4 C8_4 O4_4 2(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.5 . . . . ?
C6_4 C5_4 C8_4 O3_4 15(3) . . . . ?
C6_4 C5_4 C8_4 O4_4 -163.8(18) . . . . ?
C7_4 C3_4 C4_4 C5_4 -168(3) . . . . ?
C8_4 C5_4 C6_4 C1_4 166(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 3028 electrons were 
found in a volume of 11404Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[C3H7NO] per Asymmetric Unit 
which account for 3200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.691 -0.686 -0.239 11404.3 3028.2 '80 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_THETM01_eric503             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 
RESPONSE: As in similar MOP/MOF structures that are highly solvated,
this compound consistently deposits as weakly diffracting crystals.
The data herein represent the best of several trials.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eric597
_database_code_depnum_ccdc_archive 'CCDC 2191130'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C144 H120 O52 Zr12), 2(Cl), 2(C3 H7 N O), 2[C3H7NO], 2[H2O]'
_chemical_formula_sum            'C78 H68 Cl2 N2 O28 Zr6'
_chemical_formula_weight         2099.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   33.5754(18)
_cell_length_b                   33.5754(18)
_cell_length_c                   17.8640(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20138(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      62.35
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    5.967
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.7214.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 3.00 -2.00 0.0820
0.00 2.00 3.00 0.0740
1.00 1.00 -3.00 0.0990
1.00 3.00 0.00 0.0120
-3.00 1.00 2.00 0.0640
3.00 -1.00 -2.00 0.0740
1.00 0.00 0.00 0.0190
0.00 -1.00 0.00 0.0250
-3.00 -1.00 0.00 0.0100
-1.00 1.00 0.00 0.0140

_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72722
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        62.413
_diffrn_reflns_theta_max         62.413
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6167
_reflns_number_total             7988
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.090
_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)+(0.1211P)²+318.3777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2214
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12_3-C13_3
 1.189 with sigma of 0.014
 C11_3-C12_3
 1.472 with sigma of 0.012
 C11_3-C13_3
 2.661 with sigma of 0.014
 O3_3-C8_3 \\sim O4_3-C11_3
 with sigma of 0.02
 O3_3-C9_3 \\sim O4_3-C12_3
 with sigma of 0.02
 O3_3-C10_3 \\sim O4_3-C13_3
 with sigma of 0.02
 C8_3-C10_3 \\sim C11_3-C13_3
 with sigma of 0.02
 C9_3-C10_3 \\sim C12_3-C13_3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: O3(0.5) O4(0.5) C2(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) C12(0.5) C13(0.5) H13(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C8(H8A,H8B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), O1(H1), O2(H2), O3(H3), C1(H1A), C2(H2A), C3(H3A), C4(H4),
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C4(H4), C7(H7), C1(H1)
5.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
5.e :
 C11(H11), C14(H14), C10(H10), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.65334(2) 0.33336(2) 0.66539(4) 0.0381(2) Uani 1 1 d . . . . .
Zr2 Zr 0.70886(2) 0.29179(2) 0.53105(4) 0.0393(2) Uani 1 1 d . . . . .
Zr3 Zr 0.67124(2) 0.23504(2) 0.66813(4) 0.0344(2) Uani 1 1 d . . . . .
Cl1 Cl 0.69932(8) 0.30084(10) 0.89835(15) 0.0717(8) Uani 1 1 d . . . . .
O1_1 O 0.5087(2) 0.43144(19) 0.2758(3) 0.0505(14) Uani 1 1 d . U . . .
O2_1 O 0.54690(19) 0.40575(18) 0.1853(3) 0.0493(14) Uani 1 1 d . U . . .
O3_1 O 0.62792(19) 0.3559(2) 0.5597(4) 0.0532(15) Uani 1 1 d . U . . .
O4_1 O 0.66537(19) 0.3276(2) 0.4706(3) 0.0526(15) Uani 1 1 d . U . . .
O5_1 O 0.5723(3) 0.4052(3) 0.5149(5) 0.113(2) Uani 1 1 d . U . . .
O6_1 O 0.6090(4) 0.3613(4) 0.2261(5) 0.119(2) Uani 1 1 d . U . . .
C1_1 C 0.5379(3) 0.4109(3) 0.2526(6) 0.0543(16) Uani 1 1 d . U . . .
C2_1 C 0.5644(4) 0.3934(4) 0.3133(6) 0.0697(18) Uani 1 1 d . U . . .
C3_1 C 0.5977(4) 0.3707(5) 0.2994(7) 0.0885(19) Uani 1 1 d . U . . .
C4_1 C 0.6193(4) 0.3568(4) 0.3594(6) 0.081(2) Uani 1 1 d . U . . .
H4_1 H 0.642086 0.340872 0.349838 0.097 Uiso 1 1 calc R U . . .
C5_1 C 0.6094(4) 0.3648(4) 0.4319(6) 0.0694(18) Uani 1 1 d . U . . .
C6_1 C 0.5782(4) 0.3897(4) 0.4442(7) 0.0861(19) Uani 1 1 d . U . . .
C7_1 C 0.5558(4) 0.4025(4) 0.3851(6) 0.079(2) Uani 1 1 d . U . . .
H7_1 H 0.533100 0.418563 0.394952 0.095 Uiso 1 1 calc R U . . .
C8_1 C 0.6358(3) 0.3477(3) 0.4920(6) 0.0562(16) Uani 1 1 d . U . . .
C9_1 C 0.5421(6) 0.4365(6) 0.5273(10) 0.133(3) Uani 1 1 d . U . . .
H9A_1 H 0.539390 0.442111 0.581432 0.159 Uiso 1 1 calc R U . . .
H9B_1 H 0.515945 0.427751 0.507838 0.159 Uiso 1 1 calc R U . . .
C10_1 C 0.5560(7) 0.4743(7) 0.4856(12) 0.146(4) Uani 1 1 d . U . . .
C11_1 C 0.5707(8) 0.5043(9) 0.4480(14) 0.177(6) Uani 1 1 d . U . . .
H11_1 H 0.581394 0.526104 0.420738 0.213 Uiso 1 1 calc R U . . .
C12_1 C 0.6483(6) 0.3433(7) 0.2163(9) 0.137(3) Uani 1 1 d . U . . .
H12A_1 H 0.650893 0.318731 0.246394 0.164 Uiso 1 1 calc R U . . .
H12B_1 H 0.669636 0.362155 0.231044 0.164 Uiso 1 1 calc R U . . .
C13_1 C 0.6504(7) 0.3342(7) 0.1334(11) 0.143(4) Uani 1 1 d . U . . .
C14_1 C 0.6627(7) 0.3295(7) 0.0715(11) 0.147(5) Uani 1 1 d . U . . .
H14_1 H 0.672428 0.325856 0.022089 0.177 Uiso 1 1 calc R U . . .
O1_2 O 0.70890(17) 0.33877(17) 0.6104(3) 0.0404(13) Uani 1 1 d . . . . .
H1_2 H 0.729222 0.357885 0.619235 0.048 Uiso 1 1 calc R U . . .
O2_2 O 0.72520(15) 0.24820(16) 0.6117(3) 0.0358(13) Uani 1 1 d . . . . .
H2_2 H 0.750821 0.237144 0.620505 0.043 Uiso 1 1 calc R U . . .
O3_2 O 0.67513(15) 0.28698(16) 0.7356(3) 0.0352(13) Uani 1 1 d . . . . .
H3_2 H 0.684460 0.289045 0.785704 0.042 Uiso 1 1 calc R U . . .
O4_2 O 0.65941(14) 0.28308(16) 0.5990(3) 0.0330(12) Uani 1 1 d . . . . .
C1_2 C 0.6790(4) 0.3804(3) 0.7642(7) 0.069(2) Uani 1 1 d . U . . .
H1A_2 H 0.704347 0.374567 0.785309 0.083 Uiso 1 1 calc R U . . .
C2_2 C 0.6429(4) 0.3671(3) 0.7911(7) 0.068(2) Uani 1 1 d . U . . .
H2A_2 H 0.638634 0.350468 0.833408 0.082 Uiso 1 1 calc R U . . .
C3_2 C 0.6141(4) 0.3827(3) 0.7444(7) 0.071(2) Uani 1 1 d . U . . .
H3A_2 H 0.586296 0.378506 0.749785 0.085 Uiso 1 1 calc R U . . .
C4_2 C 0.6312(4) 0.4048(3) 0.6900(7) 0.073(2) Uani 1 1 d . U . . .
H4_2 H 0.617797 0.418524 0.650954 0.087 Uiso 1 1 calc R U . . .
C5_2 C 0.6725(4) 0.4036(3) 0.7020(7) 0.072(2) Uani 1 1 d . U . . .
H5_2 H 0.692215 0.416417 0.672560 0.086 Uiso 1 1 calc R U . . .
C6_2 C 0.7721(4) 0.3275(5) 0.4953(9) 0.100(3) Uani 1 1 d . U . . .
H6_2 H 0.779223 0.349424 0.526116 0.120 Uiso 1 1 calc R U . . .
C7_2 C 0.7472(4) 0.3278(6) 0.4289(9) 0.103(3) Uani 1 1 d . U . . .
H7_2 H 0.735243 0.350568 0.406835 0.123 Uiso 1 1 calc R U . . .
C8_2 C 0.7442(4) 0.2926(6) 0.4058(10) 0.102(3) Uani 1 1 d . U . . .
H8_2 H 0.728915 0.284912 0.363560 0.123 Uiso 1 1 calc R U . . .
C9_2 C 0.7657(4) 0.2669(5) 0.4487(9) 0.099(3) Uani 1 1 d . U . . .
H9_2 H 0.768066 0.239009 0.441236 0.118 Uiso 1 1 calc R U . . .
C10_2 C 0.7829(4) 0.2881(5) 0.5034(9) 0.097(3) Uani 1 1 d . U . . .
H10_2 H 0.799781 0.277692 0.541448 0.116 Uiso 1 1 calc R U . . .
C11_2 C 0.7169(4) 0.1966(4) 0.7544(7) 0.073(2) Uani 1 1 d . U . . .
H11_2 H 0.742789 0.207190 0.762895 0.088 Uiso 1 1 calc R U . . .
C12_2 C 0.7068(4) 0.1711(4) 0.6993(7) 0.077(2) Uani 1 1 d . U . . .
H12_2 H 0.724411 0.160656 0.662694 0.092 Uiso 1 1 calc R U . . .
C13_2 C 0.6669(4) 0.1625(4) 0.7046(8) 0.080(2) Uani 1 1 d . U . . .
H13_2 H 0.652339 0.145505 0.672116 0.096 Uiso 1 1 calc R U . . .
C14_2 C 0.6522(4) 0.1821(4) 0.7625(7) 0.080(2) Uani 1 1 d . U . . .
H14_2 H 0.625374 0.181225 0.779075 0.096 Uiso 1 1 calc R U . . .
C15_2 C 0.6836(4) 0.2047(4) 0.7961(7) 0.077(2) Uani 1 1 d . U . . .
H15_2 H 0.681664 0.221754 0.838437 0.093 Uiso 1 1 calc R U . . .
O1_3 O 0.60689(16) 0.2403(2) 0.6842(3) 0.0469(14) Uani 1 1 d . U . . .
O2_3 O 0.59497(17) 0.3054(2) 0.6817(3) 0.0472(14) Uani 1 1 d . U . . .
C1_3 C 0.5839(3) 0.2703(3) 0.6818(5) 0.0473(15) Uani 1 1 d . U . . .
O3_3 O 0.5238(4) 0.3267(4) 0.7324(9) 0.069(2) Uani 0.5 1 d D U P A -1
O4_3 O 0.4783(5) 0.1800(6) 0.6200(10) 0.095(3) Uani 0.5 1 d D U P A -1
C2_3 C 0.5401(3) 0.2633(4) 0.6811(10) 0.053(2) Uani 0.5 1 d G U P A -1
C3_3 C 0.5112(4) 0.2900(4) 0.7053(8) 0.058(2) Uani 0.5 1 d G U P A -1
C4_3 C 0.4712(3) 0.2795(4) 0.7032(8) 0.057(3) Uani 0.5 1 d G U P A -1
H4_3 H 0.451529 0.297787 0.719819 0.069 Uiso 0.5 1 calc R U P A -1
C5_3 C 0.4600(3) 0.2422(4) 0.6768(11) 0.061(3) Uani 0.5 1 d G U P A -1
C6_3 C 0.4889(4) 0.2154(4) 0.6526(9) 0.072(2) Uani 0.5 1 d G U P A -1
C7_3 C 0.5289(4) 0.2260(4) 0.6547(8) 0.062(3) Uani 0.5 1 d G U P A -1
H7_3 H 0.548571 0.207677 0.638069 0.074 Uiso 0.5 1 calc R U P A -1
C8_3 C 0.4947(6) 0.3558(6) 0.7677(14) 0.076(3) Uani 0.5 1 d D U P A -1
H8A_3 H 0.509380 0.379803 0.784094 0.091 Uiso 0.5 1 calc R U P A -1
H8B_3 H 0.474943 0.364107 0.729669 0.091 Uiso 0.5 1 calc R U P A -1
C9_3 C 0.4748(7) 0.3397(7) 0.8285(14) 0.081(4) Uani 0.5 1 d D U P A -1
C10_3 C 0.4555(7) 0.3213(8) 0.8755(13) 0.086(5) Uani 0.5 1 d D U P A -1
H10_3 H 0.440526 0.307031 0.911903 0.104 Uiso 0.5 1 calc R U P A -1
C11_3 C 0.4640(8) 0.1650(10) 0.5445(14) 0.111(4) Uani 0.5 1 d D U P A -1
H11A_3 H 0.461156 0.135663 0.544748 0.133 Uiso 0.5 1 calc R U P A -1
H11B_3 H 0.438021 0.177074 0.531260 0.133 Uiso 0.5 1 calc R U P A -1
C12_3 C 0.4954(8) 0.1776(10) 0.4910(15) 0.122(4) Uani 0.5 1 d D U P A -1
C13_3 C 0.5082(10) 0.1948(11) 0.4365(16) 0.141(7) Uani 0.5 1 d D U P A -1
H13_3 H 0.518288 0.208340 0.393764 0.169 Uiso 0.5 1 calc R U P A -1
O1_4 O 0.7573(3) 0.4027(3) 0.6127(6) 0.095(3) Uani 1 1 d . U . . .
N1_4 N 0.8029(4) 0.4398(4) 0.6705(8) 0.109(3) Uani 1 1 d . U . . .
C1_4 C 0.7862(5) 0.4057(5) 0.6507(10) 0.102(3) Uani 1 1 d . U . . .
H1_4 H 0.798149 0.381799 0.668184 0.122 Uiso 1 1 calc R U . . .
C2_4 C 0.7878(6) 0.4772(5) 0.6431(13) 0.139(5) Uani 1 1 d . U . . .
H2A_4 H 0.779171 0.474128 0.591014 0.209 Uiso 1 1 calc R U . . .
H2B_4 H 0.808802 0.497438 0.645825 0.209 Uiso 1 1 calc R U . . .
H2C_4 H 0.765104 0.485605 0.673846 0.209 Uiso 1 1 calc R U . . .
C3_4 C 0.8402(5) 0.4408(5) 0.7177(10) 0.113(4) Uani 1 1 d . U . . .
H3A_4 H 0.852714 0.414462 0.717391 0.169 Uiso 1 1 calc R U . . .
H3B_4 H 0.833236 0.448130 0.769167 0.169 Uiso 1 1 calc R U . . .
H3C_4 H 0.858723 0.460499 0.697124 0.169 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr2 3.3440(10) . ?
Zr1 Zr3 3.3557(10) . ?
Zr1 O3_1 2.206(6) . ?
Zr1 O1_2 2.116(6) . ?
Zr1 O3_2 2.130(5) . ?
Zr1 O4_2 2.073(5) . ?
Zr1 C1_2 2.522(11) . ?
Zr1 C2_2 2.540(11) . ?
Zr1 C3_2 2.544(11) . ?
Zr1 C4_2 2.549(11) . ?
Zr1 C5_2 2.530(11) . ?
Zr1 O2_3 2.193(6) . ?
Zr2 Zr3 3.3501(10) . ?
Zr2 O1_1 2.181(6) 11_666 ?
Zr2 O4_1 2.177(6) . ?
Zr2 O1_2 2.121(6) . ?
Zr2 O2_2 2.126(5) . ?
Zr2 O4_2 2.077(5) . ?
Zr2 C6_2 2.520(12) . ?
Zr2 C7_2 2.539(14) . ?
Zr2 C8_2 2.533(14) . ?
Zr2 C9_2 2.550(13) . ?
Zr2 C10_2 2.538(12) . ?
Zr3 O2_1 2.199(6) 11_666 ?
Zr3 O2_2 2.119(5) . ?
Zr3 O3_2 2.124(5) . ?
Zr3 O4_2 2.070(5) . ?
Zr3 C11_2 2.529(11) . ?
Zr3 C12_2 2.519(12) . ?
Zr3 C13_2 2.524(12) . ?
Zr3 C14_2 2.532(12) . ?
Zr3 C15_2 2.537(11) . ?
Zr3 O1_3 2.187(6) . ?
O1_1 C1_1 1.267(12) . ?
O2_1 C1_1 1.252(12) . ?
O3_1 C8_1 1.267(12) . ?
O4_1 C8_1 1.261(12) . ?
O5_1 C6_1 1.381(15) . ?
O5_1 C9_1 1.476(19) . ?
O6_1 C3_1 1.400(15) . ?
O6_1 C12_1 1.462(19) . ?
C1_1 C2_1 1.521(14) . ?
C2_1 C3_1 1.375(16) . ?
C2_1 C7_1 1.350(16) . ?
C3_1 C4_1 1.375(16) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.365(16) . ?
C5_1 C6_1 1.359(16) . ?
C5_1 C8_1 1.505(14) . ?
C6_1 C7_1 1.365(16) . ?
C7_1 H7_1 0.9500 . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C10_1 1.54(3) . ?
C10_1 C11_1 1.31(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C12_1 C13_1 1.51(2) . ?
C13_1 C14_1 1.19(2) . ?
C14_1 H14_1 0.9500 . ?
O1_2 H1_2 0.9500 . ?
O2_2 H2_2 0.9500 . ?
O3_2 H3_2 0.9500 . ?
C1_2 H1A_2 0.9500 . ?
C1_2 C2_2 1.380(17) . ?
C1_2 C5_2 1.374(17) . ?
C2_2 H2A_2 0.9500 . ?
C2_2 C3_2 1.379(16) . ?
C3_2 H3A_2 0.9500 . ?
C3_2 C4_2 1.350(17) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.402(17) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.45(2) . ?
C6_2 C10_2 1.38(2) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.25(2) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.36(2) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.34(2) . ?
C10_2 H10_2 0.9500 . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.349(18) . ?
C11_2 C15_2 1.373(18) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.372(18) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.320(19) . ?
C14_2 H14_2 0.9500 . ?
C14_2 C15_2 1.430(18) . ?
C15_2 H15_2 0.9500 . ?
O1_3 C1_3 1.269(11) . ?
O2_3 C1_3 1.234(11) . ?
C1_3 C2_3 1.492(14) . ?
O3_3 C3_3 1.387(18) . ?
O3_3 C8_3 1.52(2) . ?
O4_3 C6_3 1.37(2) . ?
O4_3 C11_3 1.52(2) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C6_3 C7_3 1.3900 . ?
C7_3 H7_3 0.9500 . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C8_3 C9_3 1.38(2) . ?
C9_3 C10_3 1.23(2) . ?
C10_3 H10_3 0.9500 . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C11_3 C12_3 1.485(11) . ?
C12_3 C13_3 1.211(12) . ?
C13_3 H13_3 0.9500 . ?
O1_4 C1_4 1.188(18) . ?
N1_4 C1_4 1.324(18) . ?
N1_4 C2_4 1.44(2) . ?
N1_4 C3_4 1.51(2) . ?
C1_4 H1_4 0.9500 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?

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
Zr2 Zr1 Zr3 60.00(2) . . ?
O3_1 Zr1 Zr2 75.18(18) . . ?
O3_1 Zr1 Zr3 114.76(18) . . ?
O3_1 Zr1 C1_2 121.1(3) . . ?
O3_1 Zr1 C2_2 123.4(3) . . ?
O3_1 Zr1 C3_2 93.0(3) . . ?
O3_1 Zr1 C4_2 73.3(3) . . ?
O3_1 Zr1 C5_2 90.0(3) . . ?
O1_2 Zr1 Zr2 37.93(16) . . ?
O1_2 Zr1 Zr3 86.18(16) . . ?
O1_2 Zr1 O3_1 85.1(2) . . ?
O1_2 Zr1 O3_2 91.9(2) . . ?
O1_2 Zr1 C1_2 88.3(3) . . ?
O1_2 Zr1 C2_2 119.6(3) . . ?
O1_2 Zr1 C3_2 131.1(3) . . ?
O1_2 Zr1 C4_2 104.9(3) . . ?
O1_2 Zr1 C5_2 79.4(3) . . ?
O1_2 Zr1 O2_3 152.4(2) . . ?
O3_2 Zr1 Zr2 85.77(15) . . ?
O3_2 Zr1 Zr3 37.87(14) . . ?
O3_2 Zr1 O3_1 152.6(2) . . ?
O3_2 Zr1 C1_2 85.9(3) . . ?
O3_2 Zr1 C2_2 81.5(3) . . ?
O3_2 Zr1 C3_2 109.1(3) . . ?
O3_2 Zr1 C4_2 133.3(3) . . ?
O3_2 Zr1 C5_2 116.2(3) . . ?
O3_2 Zr1 O2_3 85.2(2) . . ?
O4_2 Zr1 Zr2 36.36(14) . . ?
O4_2 Zr1 Zr3 35.88(14) . . ?
O4_2 Zr1 O3_1 80.0(2) . . ?
O4_2 Zr1 O1_2 73.6(2) . . ?
O4_2 Zr1 O3_2 73.0(2) . . ?
O4_2 Zr1 C1_2 151.3(3) . . ?
O4_2 Zr1 C2_2 152.0(3) . . ?
O4_2 Zr1 C3_2 154.0(3) . . ?
O4_2 Zr1 C4_2 153.3(3) . . ?
O4_2 Zr1 C5_2 151.9(3) . . ?
O4_2 Zr1 O2_3 79.4(2) . . ?
C1_2 Zr1 Zr2 125.0(3) . . ?
C1_2 Zr1 Zr3 123.0(3) . . ?
C1_2 Zr1 C2_2 31.6(4) . . ?
C1_2 Zr1 C3_2 51.7(4) . . ?
C1_2 Zr1 C4_2 52.4(4) . . ?
C1_2 Zr1 C5_2 31.6(4) . . ?
C2_2 Zr1 Zr2 153.9(3) . . ?
C2_2 Zr1 Zr3 116.8(3) . . ?
C2_2 Zr1 C3_2 31.5(4) . . ?
C2_2 Zr1 C4_2 52.2(4) . . ?
C3_2 Zr1 Zr2 163.5(3) . . ?
C3_2 Zr1 Zr3 136.5(3) . . ?
C3_2 Zr1 C4_2 30.8(4) . . ?
C4_2 Zr1 Zr2 132.8(3) . . ?
C4_2 Zr1 Zr3 167.2(3) . . ?
C5_2 Zr1 Zr2 115.7(3) . . ?
C5_2 Zr1 Zr3 150.2(3) . . ?
C5_2 Zr1 C2_2 52.5(4) . . ?
C5_2 Zr1 C3_2 51.7(4) . . ?
C5_2 Zr1 C4_2 32.1(4) . . ?
O2_3 Zr1 Zr2 114.52(17) . . ?
O2_3 Zr1 Zr3 74.74(17) . . ?
O2_3 Zr1 O3_1 85.1(2) . . ?
O2_3 Zr1 C1_2 118.8(3) . . ?
O2_3 Zr1 C2_2 87.1(3) . . ?
O2_3 Zr1 C3_2 75.1(4) . . ?
O2_3 Zr1 C4_2 96.9(3) . . ?
O2_3 Zr1 C5_2 126.3(3) . . ?
Zr1 Zr2 Zr3 60.17(2) . . ?
O1_1 Zr2 Zr1 115.06(17) 11_666 . ?
O1_1 Zr2 Zr3 74.87(17) 11_666 . ?
O1_1 Zr2 C6_2 127.4(4) 11_666 . ?
O1_1 Zr2 C7_2 104.4(5) 11_666 . ?
O1_1 Zr2 C8_2 78.2(4) 11_666 . ?
O1_1 Zr2 C9_2 78.0(4) 11_666 . ?
O1_1 Zr2 C10_2 106.5(4) 11_666 . ?
O4_1 Zr2 Zr1 75.62(17) . . ?
O4_1 Zr2 Zr3 115.05(18) . . ?
O4_1 Zr2 O1_1 85.1(3) . 11_666 ?
O4_1 Zr2 C6_2 100.2(5) . . ?
O4_1 Zr2 C7_2 73.8(4) . . ?
O4_1 Zr2 C8_2 82.6(4) . . ?
O4_1 Zr2 C9_2 113.4(4) . . ?
O4_1 Zr2 C10_2 126.0(4) . . ?
O1_2 Zr2 Zr1 37.84(15) . . ?
O1_2 Zr2 Zr3 86.26(15) . . ?
O1_2 Zr2 O1_1 152.9(2) . 11_666 ?
O1_2 Zr2 O4_1 85.5(2) . . ?
O1_2 Zr2 O2_2 93.4(2) . . ?
O1_2 Zr2 C6_2 79.3(4) . . ?
O1_2 Zr2 C7_2 97.2(5) . . ?
O1_2 Zr2 C8_2 125.6(4) . . ?
O1_2 Zr2 C9_2 128.9(4) . . ?
O1_2 Zr2 C10_2 99.6(4) . . ?
O2_2 Zr2 Zr1 86.82(14) . . ?
O2_2 Zr2 Zr3 37.83(14) . . ?
O2_2 Zr2 O1_1 83.6(2) . 11_666 ?
O2_2 Zr2 O4_1 152.7(2) . . ?
O2_2 Zr2 C6_2 106.4(4) . . ?
O2_2 Zr2 C7_2 133.2(4) . . ?
O2_2 Zr2 C8_2 119.0(4) . . ?
O2_2 Zr2 C9_2 88.4(4) . . ?
O2_2 Zr2 C10_2 81.1(4) . . ?
O4_2 Zr2 Zr1 36.28(15) . . ?
O4_2 Zr2 Zr3 36.05(14) . . ?
O4_2 Zr2 O1_1 79.9(2) . 11_666 ?
O4_2 Zr2 O4_1 80.3(2) . . ?
O4_2 Zr2 O1_2 73.4(2) . . ?
O4_2 Zr2 O2_2 73.33(19) . . ?
O4_2 Zr2 C6_2 152.6(4) . . ?
O4_2 Zr2 C7_2 153.1(4) . . ?
O4_2 Zr2 C8_2 153.2(4) . . ?
O4_2 Zr2 C9_2 152.8(4) . . ?
O4_2 Zr2 C10_2 152.8(4) . . ?
C6_2 Zr2 Zr1 116.9(4) . . ?
C6_2 Zr2 Zr3 140.7(4) . . ?
C6_2 Zr2 C7_2 33.3(5) . . ?
C6_2 Zr2 C8_2 51.4(6) . . ?
C6_2 Zr2 C9_2 51.6(5) . . ?
C6_2 Zr2 C10_2 31.7(5) . . ?
C7_2 Zr2 Zr1 126.9(4) . . ?
C7_2 Zr2 Zr3 170.8(4) . . ?
C7_2 Zr2 C9_2 50.4(6) . . ?
C7_2 Zr2 C10_2 52.2(5) . . ?
C8_2 Zr2 Zr1 152.9(4) . . ?
C8_2 Zr2 Zr3 146.0(4) . . ?
C8_2 Zr2 C7_2 28.6(5) . . ?
C8_2 Zr2 C9_2 31.1(5) . . ?
C8_2 Zr2 C10_2 50.9(5) . . ?
C9_2 Zr2 Zr1 165.4(4) . . ?
C9_2 Zr2 Zr3 121.2(4) . . ?
C10_2 Zr2 Zr1 134.9(4) . . ?
C10_2 Zr2 Zr3 118.9(4) . . ?
C10_2 Zr2 C9_2 30.5(5) . . ?
Zr2 Zr3 Zr1 59.82(2) . . ?
O2_1 Zr3 Zr1 115.16(18) 11_666 . ?
O2_1 Zr3 Zr2 75.66(17) 11_666 . ?
O2_1 Zr3 C11_2 114.0(3) 11_666 . ?
O2_1 Zr3 C12_2 83.2(4) 11_666 . ?
O2_1 Zr3 C13_2 74.5(4) 11_666 . ?
O2_1 Zr3 C14_2 99.1(4) 11_666 . ?
O2_1 Zr3 C15_2 126.9(4) 11_666 . ?
O2_2 Zr3 Zr1 86.63(15) . . ?
O2_2 Zr3 Zr2 37.98(14) . . ?
O2_2 Zr3 O2_1 84.5(2) . 11_666 ?
O2_2 Zr3 O3_2 92.6(2) . . ?
O2_2 Zr3 C11_2 83.0(3) . . ?
O2_2 Zr3 C12_2 83.0(4) . . ?
O2_2 Zr3 C13_2 111.9(4) . . ?
O2_2 Zr3 C14_2 132.7(3) . . ?
O2_2 Zr3 C15_2 111.9(3) . . ?
O2_2 Zr3 O1_3 152.9(2) . . ?
O3_2 Zr3 Zr1 37.98(14) . . ?
O3_2 Zr3 Zr2 85.69(15) . . ?
O3_2 Zr3 O2_1 153.1(2) . 11_666 ?
O3_2 Zr3 C11_2 92.0(3) . . ?
O3_2 Zr3 C12_2 123.0(3) . . ?
O3_2 Zr3 C13_2 130.4(4) . . ?
O3_2 Zr3 C14_2 102.4(4) . . ?
O3_2 Zr3 C15_2 78.9(3) . . ?
O3_2 Zr3 O1_3 85.4(2) . . ?
O4_2 Zr3 Zr1 35.94(14) . . ?
O4_2 Zr3 Zr2 36.19(14) . . ?
O4_2 Zr3 O2_1 80.4(2) . 11_666 ?
O4_2 Zr3 O2_2 73.6(2) . . ?
O4_2 Zr3 O3_2 73.2(2) . . ?
O4_2 Zr3 C11_2 151.4(3) . . ?
O4_2 Zr3 C12_2 152.5(4) . . ?
O4_2 Zr3 C13_2 153.4(3) . . ?
O4_2 Zr3 C14_2 153.7(3) . . ?
O4_2 Zr3 C15_2 151.9(3) . . ?
O4_2 Zr3 O1_3 80.0(2) . . ?
C11_2 Zr3 Zr1 128.3(3) . . ?
C11_2 Zr3 Zr2 120.5(3) . . ?
C11_2 Zr3 C14_2 52.3(4) . . ?
C11_2 Zr3 C15_2 31.5(4) . . ?
C12_2 Zr3 Zr1 157.9(3) . . ?
C12_2 Zr3 Zr2 117.9(3) . . ?
C12_2 Zr3 C11_2 31.0(4) . . ?
C12_2 Zr3 C13_2 31.6(4) . . ?
C12_2 Zr3 C14_2 51.2(4) . . ?
C12_2 Zr3 C15_2 51.8(4) . . ?
C13_2 Zr3 Zr1 160.4(3) . . ?
C13_2 Zr3 Zr2 139.4(3) . . ?
C13_2 Zr3 C11_2 52.1(4) . . ?
C13_2 Zr3 C14_2 30.3(4) . . ?
C13_2 Zr3 C15_2 52.4(4) . . ?
C14_2 Zr3 Zr1 131.0(3) . . ?
C14_2 Zr3 Zr2 168.8(3) . . ?
C14_2 Zr3 C15_2 32.8(4) . . ?
C15_2 Zr3 Zr1 115.9(3) . . ?
C15_2 Zr3 Zr2 145.7(3) . . ?
O1_3 Zr3 Zr1 75.24(17) . . ?
O1_3 Zr3 Zr2 114.99(17) . . ?
O1_3 Zr3 O2_1 85.2(2) . 11_666 ?
O1_3 Zr3 C11_2 124.1(3) . . ?
O1_3 Zr3 C12_2 120.5(4) . . ?
O1_3 Zr3 C13_2 89.3(4) . . ?
O1_3 Zr3 C14_2 73.8(4) . . ?
O1_3 Zr3 C15_2 94.3(4) . . ?
C1_1 O1_1 Zr2 132.7(6) . 16_656 ?
C1_1 O2_1 Zr3 131.0(6) . 16_656 ?
C8_1 O3_1 Zr1 131.5(6) . . ?
C8_1 O4_1 Zr2 132.4(6) . . ?
C6_1 O5_1 C9_1 120.2(11) . . ?
C3_1 O6_1 C12_1 116.8(11) . . ?
O1_1 C1_1 C2_1 115.4(9) . . ?
O2_1 C1_1 O1_1 125.2(8) . . ?
O2_1 C1_1 C2_1 119.3(9) . . ?
C3_1 C2_1 C1_1 124.2(10) . . ?
C7_1 C2_1 C1_1 117.7(10) . . ?
C7_1 C2_1 C3_1 118.1(10) . . ?
C2_1 C3_1 O6_1 121.0(11) . . ?
C4_1 C3_1 O6_1 120.6(11) . . ?
C4_1 C3_1 C2_1 118.4(11) . . ?
C3_1 C4_1 H4_1 118.5 . . ?
C5_1 C4_1 C3_1 123.0(12) . . ?
C5_1 C4_1 H4_1 118.5 . . ?
C4_1 C5_1 C8_1 117.4(10) . . ?
C6_1 C5_1 C4_1 117.5(10) . . ?
C6_1 C5_1 C8_1 125.0(10) . . ?
C5_1 C6_1 O5_1 119.3(11) . . ?
C5_1 C6_1 C7_1 119.6(11) . . ?
C7_1 C6_1 O5_1 120.7(11) . . ?
C2_1 C7_1 C6_1 123.1(11) . . ?
C2_1 C7_1 H7_1 118.4 . . ?
C6_1 C7_1 H7_1 118.4 . . ?
O3_1 C8_1 C5_1 118.4(9) . . ?
O4_1 C8_1 O3_1 124.7(9) . . ?
O4_1 C8_1 C5_1 116.9(9) . . ?
O5_1 C9_1 H9A_1 110.1 . . ?
O5_1 C9_1 H9B_1 110.1 . . ?
O5_1 C9_1 C10_1 107.9(17) . . ?
H9A_1 C9_1 H9B_1 108.4 . . ?
C10_1 C9_1 H9A_1 110.1 . . ?
C10_1 C9_1 H9B_1 110.1 . . ?
C11_1 C10_1 C9_1 175(2) . . ?
C10_1 C11_1 H11_1 180.0 . . ?
O6_1 C12_1 H12A_1 110.9 . . ?
O6_1 C12_1 H12B_1 110.9 . . ?
O6_1 C12_1 C13_1 104.1(15) . . ?
H12A_1 C12_1 H12B_1 109.0 . . ?
C13_1 C12_1 H12A_1 110.9 . . ?
C13_1 C12_1 H12B_1 110.9 . . ?
C14_1 C13_1 C12_1 162(3) . . ?
C13_1 C14_1 H14_1 180.0 . . ?
Zr1 O1_2 Zr2 104.2(2) . . ?
Zr1 O1_2 H1_2 127.9 . . ?
Zr2 O1_2 H1_2 127.9 . . ?
Zr2 O2_2 H2_2 127.9 . . ?
Zr3 O2_2 Zr2 104.2(2) . . ?
Zr3 O2_2 H2_2 127.9 . . ?
Zr1 O3_2 H3_2 127.9 . . ?
Zr3 O3_2 Zr1 104.2(2) . . ?
Zr3 O3_2 H3_2 127.9 . . ?
Zr1 O4_2 Zr2 107.4(2) . . ?
Zr3 O4_2 Zr1 108.2(2) . . ?
Zr3 O4_2 Zr2 107.8(2) . . ?
Zr1 C1_2 H1A_2 117.0 . . ?
C2_2 C1_2 Zr1 74.9(7) . . ?
C2_2 C1_2 H1A_2 125.6 . . ?
C5_2 C1_2 Zr1 74.5(7) . . ?
C5_2 C1_2 H1A_2 125.6 . . ?
C5_2 C1_2 C2_2 108.9(12) . . ?
Zr1 C2_2 H2A_2 117.5 . . ?
C1_2 C2_2 Zr1 73.5(6) . . ?
C1_2 C2_2 H2A_2 126.8 . . ?
C1_2 C2_2 C3_2 106.4(12) . . ?
C3_2 C2_2 Zr1 74.4(7) . . ?
C3_2 C2_2 H2A_2 126.8 . . ?
Zr1 C3_2 H3A_2 117.9 . . ?
C2_2 C3_2 Zr1 74.1(6) . . ?
C2_2 C3_2 H3A_2 124.8 . . ?
C4_2 C3_2 Zr1 74.8(7) . . ?
C4_2 C3_2 C2_2 110.3(12) . . ?
C4_2 C3_2 H3A_2 124.8 . . ?
Zr1 C4_2 H4_2 117.9 . . ?
C3_2 C4_2 Zr1 74.4(7) . . ?
C3_2 C4_2 H4_2 126.5 . . ?
C3_2 C4_2 C5_2 107.1(12) . . ?
C5_2 C4_2 Zr1 73.2(6) . . ?
C5_2 C4_2 H4_2 126.5 . . ?
Zr1 C5_2 H5_2 117.2 . . ?
C1_2 C5_2 Zr1 73.9(7) . . ?
C1_2 C5_2 C4_2 107.4(12) . . ?
C1_2 C5_2 H5_2 126.3 . . ?
C4_2 C5_2 Zr1 74.7(7) . . ?
C4_2 C5_2 H5_2 126.3 . . ?
Zr2 C6_2 H6_2 115.8 . . ?
C7_2 C6_2 Zr2 74.1(8) . . ?
C7_2 C6_2 H6_2 127.9 . . ?
C10_2 C6_2 Zr2 74.9(8) . . ?
C10_2 C6_2 H6_2 127.9 . . ?
C10_2 C6_2 C7_2 104.1(16) . . ?
Zr2 C7_2 H7_2 117.9 . . ?
C6_2 C7_2 Zr2 72.6(8) . . ?
C6_2 C7_2 H7_2 126.0 . . ?
C8_2 C7_2 Zr2 75.4(10) . . ?
C8_2 C7_2 C6_2 108.0(19) . . ?
C8_2 C7_2 H7_2 126.0 . . ?
Zr2 C8_2 H8_2 116.4 . . ?
C7_2 C8_2 Zr2 75.9(10) . . ?
C7_2 C8_2 H8_2 124.2 . . ?
C7_2 C8_2 C9_2 112(2) . . ?
C9_2 C8_2 Zr2 75.2(9) . . ?
C9_2 C8_2 H8_2 124.2 . . ?
Zr2 C9_2 H9_2 117.8 . . ?
C8_2 C9_2 Zr2 73.8(8) . . ?
C8_2 C9_2 H9_2 126.2 . . ?
C10_2 C9_2 Zr2 74.3(8) . . ?
C10_2 C9_2 C8_2 107.6(18) . . ?
C10_2 C9_2 H9_2 126.2 . . ?
Zr2 C10_2 H10_2 117.6 . . ?
C6_2 C10_2 Zr2 73.4(8) . . ?
C6_2 C10_2 H10_2 125.7 . . ?
C9_2 C10_2 Zr2 75.2(8) . . ?
C9_2 C10_2 C6_2 108.5(17) . . ?
C9_2 C10_2 H10_2 125.7 . . ?
Zr3 C11_2 H11_2 117.4 . . ?
C12_2 C11_2 Zr3 74.1(7) . . ?
C12_2 C11_2 H11_2 125.8 . . ?
C12_2 C11_2 C15_2 108.4(13) . . ?
C15_2 C11_2 Zr3 74.6(7) . . ?
C15_2 C11_2 H11_2 125.8 . . ?
Zr3 C12_2 H12_2 117.2 . . ?
C11_2 C12_2 Zr3 74.9(7) . . ?
C11_2 C12_2 H12_2 125.4 . . ?
C11_2 C12_2 C13_2 109.3(13) . . ?
C13_2 C12_2 Zr3 74.4(7) . . ?
C13_2 C12_2 H12_2 125.4 . . ?
Zr3 C13_2 H13_2 116.9 . . ?
C12_2 C13_2 Zr3 74.0(7) . . ?
C12_2 C13_2 H13_2 125.9 . . ?
C14_2 C13_2 Zr3 75.2(8) . . ?
C14_2 C13_2 C12_2 108.3(13) . . ?
C14_2 C13_2 H13_2 125.9 . . ?
Zr3 C14_2 H14_2 117.9 . . ?
C13_2 C14_2 Zr3 74.5(8) . . ?
C13_2 C14_2 H14_2 125.7 . . ?
C13_2 C14_2 C15_2 108.6(13) . . ?
C15_2 C14_2 Zr3 73.8(7) . . ?
C15_2 C14_2 H14_2 125.7 . . ?
Zr3 C15_2 H15_2 117.7 . . ?
C11_2 C15_2 Zr3 73.9(7) . . ?
C11_2 C15_2 C14_2 105.5(13) . . ?
C11_2 C15_2 H15_2 127.3 . . ?
C14_2 C15_2 Zr3 73.4(7) . . ?
C14_2 C15_2 H15_2 127.3 . . ?
C1_3 O1_3 Zr3 131.3(6) . . ?
C1_3 O2_3 Zr1 132.6(6) . . ?
O1_3 C1_3 C2_3 118.3(10) . . ?
O2_3 C1_3 O1_3 125.1(8) . . ?
O2_3 C1_3 C2_3 116.6(9) . . ?
C3_3 O3_3 C8_3 121.4(14) . . ?
C6_3 O4_3 C11_3 138(2) . . ?
C3_3 C2_3 C1_3 125.6(8) . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C7_3 C2_3 C1_3 114.4(8) . . ?
O3_3 C3_3 C2_3 118.1(9) . . ?
O3_3 C3_3 C4_3 121.9(9) . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
O4_3 C6_3 C5_3 121.0(11) . . ?
O4_3 C6_3 C7_3 118.8(11) . . ?
C5_3 C6_3 C7_3 120.0 . . ?
C2_3 C7_3 H7_3 120.0 . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C6_3 C7_3 H7_3 120.0 . . ?
O3_3 C8_3 H8A_3 109.0 . . ?
O3_3 C8_3 H8B_3 109.0 . . ?
H8A_3 C8_3 H8B_3 107.8 . . ?
C9_3 C8_3 O3_3 112.7(18) . . ?
C9_3 C8_3 H8A_3 109.0 . . ?
C9_3 C8_3 H8B_3 109.0 . . ?
C10_3 C9_3 C8_3 171(3) . . ?
C9_3 C10_3 H10_3 180.0 . . ?
O4_3 C11_3 H11A_3 110.8 . . ?
O4_3 C11_3 H11B_3 110.8 . . ?
H11A_3 C11_3 H11B_3 108.9 . . ?
C12_3 C11_3 O4_3 104.6(18) . . ?
C12_3 C11_3 H11A_3 110.8 . . ?
C12_3 C11_3 H11B_3 110.8 . . ?
C13_3 C12_3 C11_3 155(3) . . ?
C12_3 C13_3 H13_3 180.0 . . ?
C1_4 N1_4 C2_4 121.0(16) . . ?
C1_4 N1_4 C3_4 121.4(15) . . ?
C2_4 N1_4 C3_4 117.5(13) . . ?
O1_4 C1_4 N1_4 124.9(17) . . ?
O1_4 C1_4 H1_4 117.6 . . ?
N1_4 C1_4 H1_4 117.6 . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?

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
Zr1 O3_1 C8_1 O4_1 -10.4(17) . . . . ?
Zr1 O3_1 C8_1 C5_1 172.6(8) . . . . ?
Zr1 C1_2 C2_2 C3_2 -67.7(7) . . . . ?
Zr1 C1_2 C5_2 C4_2 67.8(8) . . . . ?
Zr1 C2_2 C3_2 C4_2 -66.7(8) . . . . ?
Zr1 C3_2 C4_2 C5_2 -66.5(8) . . . . ?
Zr1 C4_2 C5_2 C1_2 -67.3(8) . . . . ?
Zr1 O2_3 C1_3 O1_3 12.8(15) . . . . ?
Zr1 O2_3 C1_3 C2_3 -169.1(9) . . . . ?
Zr2 O1_1 C1_1 O2_1 10.1(17) 16_656 . . . ?
Zr2 O1_1 C1_1 C2_1 -173.3(7) 16_656 . . . ?
Zr2 O4_1 C8_1 O3_1 10.2(17) . . . . ?
Zr2 O4_1 C8_1 C5_1 -172.8(8) . . . . ?
Zr2 C6_2 C7_2 C8_2 -67.8(10) . . . . ?
Zr2 C6_2 C10_2 C9_2 67.6(9) . . . . ?
Zr2 C7_2 C8_2 C9_2 -67.4(10) . . . . ?
Zr2 C8_2 C9_2 C10_2 -67.1(9) . . . . ?
Zr2 C9_2 C10_2 C6_2 -66.4(9) . . . . ?
Zr3 O2_1 C1_1 O1_1 -9.2(16) 16_656 . . . ?
Zr3 O2_1 C1_1 C2_1 174.2(8) 16_656 . . . ?
Zr3 C11_2 C12_2 C13_2 -67.1(9) . . . . ?
Zr3 C11_2 C15_2 C14_2 67.2(7) . . . . ?
Zr3 C12_2 C13_2 C14_2 -68.0(9) . . . . ?
Zr3 C13_2 C14_2 C15_2 -66.5(8) . . . . ?
Zr3 C14_2 C15_2 C11_2 -67.5(8) . . . . ?
Zr3 O1_3 C1_3 O2_3 -13.2(14) . . . . ?
Zr3 O1_3 C1_3 C2_3 168.7(9) . . . . ?
O1_1 C1_1 C2_1 C3_1 -179.1(13) . . . . ?
O1_1 C1_1 C2_1 C7_1 -2.7(18) . . . . ?
O2_1 C1_1 C2_1 C3_1 -2(2) . . . . ?
O2_1 C1_1 C2_1 C7_1 174.1(12) . . . . ?
O5_1 C6_1 C7_1 C2_1 168.9(15) . . . . ?
O6_1 C3_1 C4_1 C5_1 -179.5(15) . . . . ?
O6_1 C12_1 C13_1 C14_1 145(7) . . . . ?
C1_1 C2_1 C3_1 O6_1 -2(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.7(13) . . . . ?
C1_1 C2_1 C7_1 C6_1 -177.8(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1(3) . . . . ?
C3_1 O6_1 C12_1 C13_1 176.1(16) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -4(2) . . . . ?
C3_1 C4_1 C5_1 C8_1 -179.8(14) . . . . ?
C4_1 C5_1 C6_1 O5_1 -166.5(14) . . . . ?
C4_1 C5_1 C6_1 C7_1 6(2) . . . . ?
C4_1 C5_1 C8_1 O3_1 177.8(12) . . . . ?
C4_1 C5_1 C8_1 O4_1 0.6(18) . . . . ?
C5_1 C6_1 C7_1 C2_1 -4(2) . . . . ?
C6_1 O5_1 C9_1 C10_1 -66(2) . . . . ?
C6_1 C5_1 C8_1 O3_1 2(2) . . . . ?
C6_1 C5_1 C8_1 O4_1 -174.7(14) . . . . ?
C7_1 C2_1 C3_1 O6_1 -177.9(15) . . . . ?
C7_1 C2_1 C3_1 C4_1 3(2) . . . . ?
C8_1 C5_1 C6_1 O5_1 9(2) . . . . ?
C8_1 C5_1 C6_1 C7_1 -178.5(14) . . . . ?
C9_1 O5_1 C6_1 C5_1 171.4(16) . . . . ?
C9_1 O5_1 C6_1 C7_1 -1(2) . . . . ?
C12_1 O6_1 C3_1 C2_1 169.4(16) . . . . ?
C12_1 O6_1 C3_1 C4_1 -12(2) . . . . ?
C1_2 C2_2 C3_2 Zr1 67.0(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.3(13) . . . . ?
C2_2 C1_2 C5_2 Zr1 -67.6(8) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.2(12) . . . . ?
C2_2 C3_2 C4_2 Zr1 66.3(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.2(13) . . . . ?
C3_2 C4_2 C5_2 Zr1 67.3(8) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.0(12) . . . . ?
C5_2 C1_2 C2_2 Zr1 67.4(8) . . . . ?
C5_2 C1_2 C2_2 C3_2 -0.3(12) . . . . ?
C6_2 C7_2 C8_2 Zr2 65.9(9) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.6(16) . . . . ?
C7_2 C6_2 C10_2 Zr2 -68.8(8) . . . . ?
C7_2 C6_2 C10_2 C9_2 -1.2(14) . . . . ?
C7_2 C8_2 C9_2 Zr2 67.9(11) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.8(16) . . . . ?
C8_2 C9_2 C10_2 Zr2 66.8(9) . . . . ?
C8_2 C9_2 C10_2 C6_2 0.3(14) . . . . ?
C10_2 C6_2 C7_2 Zr2 69.4(8) . . . . ?
C10_2 C6_2 C7_2 C8_2 1.7(14) . . . . ?
C11_2 C12_2 C13_2 Zr3 67.4(8) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.6(14) . . . . ?
C12_2 C11_2 C15_2 Zr3 -67.0(8) . . . . ?
C12_2 C11_2 C15_2 C14_2 0.2(13) . . . . ?
C12_2 C13_2 C14_2 Zr3 67.2(9) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.7(14) . . . . ?
C13_2 C14_2 C15_2 Zr3 67.0(9) . . . . ?
C13_2 C14_2 C15_2 C11_2 -0.6(13) . . . . ?
C15_2 C11_2 C12_2 Zr3 67.3(8) . . . . ?
C15_2 C11_2 C12_2 C13_2 0.2(13) . . . . ?
O1_3 C1_3 C2_3 C3_3 155.1(9) . . . . ?
O1_3 C1_3 C2_3 C7_3 -23.6(15) . . . . ?
O2_3 C1_3 C2_3 C3_3 -23.2(17) . . . . ?
O2_3 C1_3 C2_3 C7_3 158.1(9) . . . . ?
C1_3 C2_3 C3_3 O3_3 0.3(15) . . . . ?
C1_3 C2_3 C3_3 C4_3 -178.6(18) . . . . ?
C1_3 C2_3 C7_3 C6_3 178.8(16) . . . . ?
O3_3 C3_3 C4_3 C5_3 -178.9(17) . . . . ?
O4_3 C6_3 C7_3 C2_3 174.1(17) . . . . ?
O4_3 C11_3 C12_3 C13_3 -122(8) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 O3_3 C8_3 C9_3 58(3) . . . . ?
C3_3 C2_3 C7_3 C6_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 O4_3 -174.0(18) . . . . ?
C4_3 C5_3 C6_3 C7_3 0.0 . . . . ?
C5_3 C6_3 C7_3 C2_3 0.0 . . . . ?
C6_3 O4_3 C11_3 C12_3 58(4) . . . . ?
C7_3 C2_3 C3_3 O3_3 179.0(16) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C8_3 O3_3 C3_3 C2_3 -173.3(15) . . . . ?
C8_3 O3_3 C3_3 C4_3 6(2) . . . . ?
C11_3 O4_3 C6_3 C5_3 79(3) . . . . ?
C11_3 O4_3 C6_3 C7_3 -95(3) . . . . ?
C2_4 N1_4 C1_4 O1_4 -3(3) . . . . ?
C3_4 N1_4 C1_4 O1_4 -178.7(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 832 electrons were 
found in a volume of 3528Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C3H7NO], 2[H2O] per Asymmetric Unit 
which account for 800 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.010 0.173 0.250 14.7 4.1 ?
2 0.010 0.327 0.250 14.7 4.1 ?
3 -0.010 0.673 0.750 14.7 4.0 ?
4 0.010 0.827 0.750 14.7 4.1 ?
5 0.077 0.240 -0.000 14.7 4.2 ?
6 0.077 0.740 0.000 14.7 4.2 ?
7 0.250 0.000 0.926 821.7 191.9 '4 C3H7NO,4 H2O'
8 0.250 0.500 -0.253 821.7 192.0 '4 C3H7NO,4 H2O'
9 0.423 0.260 0.500 14.7 4.0 ?
10 0.423 0.760 0.500 14.7 3.9 ?
11 0.490 0.173 0.250 14.7 4.0 ?
12 0.490 0.673 0.750 14.7 4.1 ?
13 0.510 0.327 0.250 14.7 4.1 ?
14 0.510 0.827 0.750 14.7 4.1 ?
15 0.577 0.240 0.500 14.7 4.2 ?
16 0.577 0.740 0.500 14.7 4.2 ?
17 0.750 0.000 0.247 821.7 192.0 '4 C3H7NO,4 H2O'
18 0.750 0.500 -0.043 821.7 191.9 '4 C3H7NO,4 H2O'
19 0.923 0.260 -0.000 14.7 3.9 ?
20 0.923 0.760 0.000 14.7 4.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT342_eric597             
;
PROBLEM: Low Bond Precision on C-C Bonds ...............
0.02081 Ang.
RESPONSE: Low resolution data yields low precision bond metrics.
;
_vrf_THETM01_eric597             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;

