# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sv-0992
_database_code_depnum_ccdc_archive 'CCDC 2328390'
loop_
_audit_author_name
_audit_author_address
'Martin Boerner'
;Leipzig University
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H168 Co6 O58 Zr6'
_chemical_formula_sum            'C88 H168 Co6 O58 Zr6'
_chemical_formula_weight         3055.11
_chemical_melting_point          ?
# start Validation Reply Form
_vrf_PLAT241_sv-0992             
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O2 Check 
RESPONSE: This is a  result of the larger than usual thermal movement 
of the O-atoms compared to the Zr-atoms. All attempts to solve this 
problem by positional disorder or restrains failed.
;
_vrf_PLAT242_sv-0992             
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C26 Check 
RESPONSE: This is related to the large thermal movement of the terminal 
methyl groups of the iso-butyrate ligands compared to the pivot C-atom.
;
_vrf_PLAT420_sv-0992             
;
PROBLEM: D-H Bond Without Acceptor O1 --H1 . Please Check 
RESPONSE: The position of the H-atom was calculated by the geometry of 
the linking O-atom and is surrounded by acceptor O-atoms.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0807(2)
_cell_length_b                   20.8326(3)
_cell_length_c                   20.2215(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.1870(10)
_cell_angle_gamma                90
_cell_volume                     6272.67(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    83254
_cell_measurement_temperature    180
_cell_measurement_theta_max      71.06
_cell_measurement_theta_min      3.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.708
_exptl_absorpt_correction_T_max  0.0543
_exptl_absorpt_correction_T_min  0.0222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 -2 0.0799
5 -3 3 0.0547
1 5 3 0.0748
-5 3 -3 0.0450
5 1 -2 0.0457
0 0 -1 0.0383
-3 -1 5 0.0404

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.093
_exptl_crystal_size_rad          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.308
_diffrn_reflns_theta_min         3.649
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 5538 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10328
_reflns_number_total             12024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12024
_refine_ls_number_restraints     556
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.045
_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)+(0.0551P)²+15.7711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C13-C14
 1.54 with sigma of 0.02
 C41-C42
 1.54 with sigma of 0.02
 C42-C43
 1.54 with sigma of 0.02
 C42-C44
 1.54 with sigma of 0.02
 C30-C31
 1.54 with sigma of 0.02
 C42-C43A
 1.54 with sigma of 0.02
 C42-C44A
 1.54 with sigma of 0.02
 C30-C32
 1.54 with sigma of 0.02
 C25-C26
 1.54 with sigma of 0.02
 C26-C27
 1.54 with sigma of 0.02
 C26-C28
 1.54 with sigma of 0.02
 C14-C15 = C14-C15A
 1.54 with sigma of 0.02
 C14-C16 = C14-C16A
 1.54 with sigma of 0.02
 C41-C44
 2.51 with sigma of 0.04
 C41-C43
 2.51 with sigma of 0.04
 C29-C31
 2.51 with sigma of 0.04
 C41-C44A
 2.51 with sigma of 0.04
 C41-C43A
 2.51 with sigma of 0.04
 C29-C32
 2.51 with sigma of 0.04
 C13-C14 \\sim C14-C15 \\sim C14-C16
 with sigma of 0.02
 C13-C14 \\sim C14-C15A \\sim C14-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O25 \\sim O26 \\sim C37 \\sim C39 \\sim C38 \\sim C40: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O25 \\sim O26 \\sim C39A \\sim C38A \\sim C40A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O21 \\sim O22 \\sim C30 \\sim C32 \\sim C29 \\sim C31: within 2A with sigma of
0.05 and sigma for terminal atoms of 0.1 within 2A
O27 \\sim O28 \\sim C41 \\sim C42 \\sim C44 \\sim C43: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O27 \\sim O28 \\sim C41 \\sim C42 \\sim C43A \\sim C44A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
O19 \\sim O20 \\sim C26 \\sim C28 \\sim C25 \\sim C27: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C13 \\sim C14 \\sim C16A \\sim C15A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C22 \\sim C24 \\sim C21 \\sim C23: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O11 \\sim C9 \\sim O12 \\sim C10 \\sim C12 \\sim C11: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O25, O26, C37, C39, C38, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, O26, C39A, C38A, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, O22, C30, C32, C29, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O27, O28, C41, C42, C44, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O27, O28, C41, C42, C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, O20, C26, C28, C25, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, O14, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C16A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, O18, C22, C24, C21, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, O24, C34, C36, C33, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C10, C12, O12, C9, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H14A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(1)
 Sof(H42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=1-FVAR(2)
 Sof(H42)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=FVAR(2)
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C38)=Sof(H38)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=FVAR(3)
 Fixed Sof: H1(0.5) H2(0.5) H3(0.5) H4(0.5)
6.a Rotating group:
 O29(H29A,H29B)
6.b Ternary CH refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6), C34(H34), C26(H26), C22(H22),
 C30(H30), C6(H6A), C10(H10), C42(H42), C42(H42A), C14(H14), C14(H14A),
 C18(H18), C38(H38), C2(H2A), C38A(H38A)
6.c Me refined with everything fixed:
 C43A(H43D,H43E,H43F)
6.d Tetrahedral OH refined with riding coordinates:
 O20(H20)
6.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C4(H4A,H4B,H4C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C36(H36A,H36B,H36C), C23(H23A,H23B,H23C), C11(H11A,H11B,H11C), C27(H27A,
 H27B,H27C), C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C),
 C19(H19A,H19B,H19C), C40(H40A,H40B,H40C), C3(H3A,H3B,H3C), C44(H44A,H44B,H44C),
  C43(H43A,H43B,H43C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C16A(H16D,H16E,
 H16F), C15A(H15D,H15E,H15F), C44A(H44D,H44E,H44F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.56002(3) 0.55851(2) 0.61618(2) 0.04472(11) Uani 1 1 d . . . . .
Zr2 Zr 0.34367(2) 0.51975(2) 0.49145(2) 0.04423(11) Uani 1 1 d . . . . .
Zr3 Zr 0.49658(3) 0.60216(2) 0.43566(2) 0.04610(11) Uani 1 1 d . . . . .
Co1 Co 0.70134(6) 0.55808(5) 0.79156(5) 0.0613(2) Uani 1 1 d . . . . .
Co2 Co 0.82666(6) 0.55973(5) 0.68470(5) 0.0630(3) Uani 1 1 d . . . . .
Co3 Co 0.86352(5) 0.53797(4) 0.52813(5) 0.0512(2) Uani 1 1 d . . . . .
O19 O 0.6938(4) 0.5356(3) 0.8955(3) 0.0934(15) Uani 1 1 d . U . . .
O15 O 0.4511(2) 0.60343(18) 0.31931(18) 0.0540(8) Uani 1 1 d . . . . .
O13 O 0.2766(2) 0.61095(19) 0.4327(2) 0.0675(11) Uani 1 1 d . . . . .
O23 O 0.7860(3) 0.4837(2) 0.8195(2) 0.0803(12) Uani 1 1 d . . . . .
O17 O 0.6139(2) 0.63075(18) 0.41245(19) 0.0541(8) Uani 1 1 d . . . . .
O27 O 0.8007(4) 0.6432(2) 0.6266(4) 0.117(2) Uani 1 1 d . U . . .
O21 O 0.8024(3) 0.6223(2) 0.8446(2) 0.0736(11) Uani 1 1 d . U . . .
O1 O 0.4497(3) 0.5877(3) 0.5226(2) 0.0954(18) Uani 1 1 d . . . . .
H1 H 0.426204 0.629483 0.532736 0.143 Uiso 0.5 1 calc R U P . .
O25 O 0.9589(3) 0.5472(4) 0.6986(3) 0.145(3) Uani 1 1 d . U . . .
O2 O 0.4527(3) 0.4905(2) 0.5860(3) 0.0956(18) Uani 1 1 d . . . . .
H2 H 0.430931 0.485206 0.625952 0.143 Uiso 0.5 1 calc R U P . .
O12 O 0.1422(2) 0.55211(19) 0.5208(2) 0.0598(9) Uani 1 1 d . U . . .
O3 O 0.3908(4) 0.52959(19) 0.4069(3) 0.0894(16) Uani 1 1 d . . . . .
H3 H 0.339812 0.544270 0.363133 0.134 Uiso 0.5 1 calc R U P . .
O14 O 0.3761(2) 0.66247(17) 0.3995(2) 0.0554(8) Uani 1 1 d . . . . .
O4 O 0.6054(3) 0.5676(2) 0.5305(2) 0.0814(14) Uani 1 1 d . . . . .
H4 H 0.654843 0.600143 0.544344 0.122 Uiso 0.5 1 calc R U P . .
O16 O 0.4035(3) 0.50495(19) 0.27906(19) 0.0611(9) Uani 1 1 d . . . . .
O5 O 0.6957(2) 0.58041(17) 0.68904(18) 0.0504(8) Uani 1 1 d . . . . .
H5 H 0.695275 0.628403 0.689620 0.076 Uiso 1 1 calc R U . . .
O18 O 0.7229(2) 0.55918(19) 0.4615(2) 0.0599(9) Uani 1 1 d . . . . .
O6 O 0.7879(2) 0.50460(17) 0.58654(17) 0.0479(7) Uani 1 1 d . . . . .
H6 H 0.815023 0.461572 0.603657 0.072 Uiso 1 1 calc R U . . .
O20 O 0.7987(5) 0.5989(4) 0.9670(3) 0.140(3) Uani 1 1 d . U . . .
H20 H 0.825758 0.595486 0.938852 0.211 Uiso 1 1 calc R U . . .
O7 O 0.4982(2) 0.6030(2) 0.6817(2) 0.0632(10) Uani 1 1 d . . . . .
O22 O 0.8822(4) 0.6118(4) 0.7791(3) 0.152(3) Uani 1 1 d . U . . .
O8 O 0.6038(3) 0.6218(2) 0.7887(2) 0.0727(11) Uani 1 1 d . . . . .
O24 O 0.8276(6) 0.4713(4) 0.7323(4) 0.151(3) Uani 1 1 d . . . . .
O9 O 0.5808(3) 0.66597(18) 0.6089(2) 0.0669(10) Uani 1 1 d . . . . .
O26 O 0.9844(2) 0.5113(2) 0.6052(2) 0.0646(10) Uani 1 1 d . U . . .
O10 O 0.5406(2) 0.69088(17) 0.4934(2) 0.0568(9) Uani 1 1 d . . . . .
O28 O 0.8784(3) 0.6321(2) 0.5567(3) 0.0777(12) Uani 1 1 d . U . . .
O11 O 0.2893(2) 0.5684(2) 0.5590(2) 0.0669(11) Uani 1 1 d . U . . .
O29 O 0.9367(2) 0.5656(2) 0.4633(2) 0.0621(9) Uani 1 1 d . . . . .
H29A H 0.947050 0.533887 0.441648 0.093 Uiso 1 1 d R U . . .
H29B H 0.989940 0.578417 0.489607 0.093 Uiso 1 1 d R U . . .
C37 C 1.0076(4) 0.5230(5) 0.6704(4) 0.094(2) Uani 1 1 d . U . . .
C34 C 0.9058(6) 0.4120(4) 0.8374(5) 0.099(2) Uani 1 1 d . . . . .
H34 H 0.932187 0.387960 0.807213 0.119 Uiso 1 1 calc R U . . .
C26 C 0.7347(8) 0.5239(5) 1.0212(4) 0.125(3) Uani 1 1 d D U . . .
H26 H 0.786672 0.539298 1.063864 0.150 Uiso 1 1 calc R U . . .
C39 C 1.106(2) 0.450(3) 0.7569(16) 0.133(10) Uani 0.57(8) 1 d . U P A 1
H39A H 1.064793 0.451694 0.782365 0.200 Uiso 0.57(8) 1 calc R U P A 1
H39B H 1.167181 0.442366 0.791051 0.200 Uiso 0.57(8) 1 calc R U P A 1
H39C H 1.087866 0.415016 0.721864 0.200 Uiso 0.57(8) 1 calc R U P A 1
C22 C 0.7436(5) 0.6415(5) 0.3858(5) 0.112(3) Uani 1 1 d . U . . .
H22 H 0.808074 0.644597 0.418791 0.134 Uiso 1 1 calc R U . . .
C41 C 0.8470(6) 0.6641(3) 0.5936(5) 0.095(2) Uani 1 1 d D U . . .
C30 C 0.9475(6) 0.6688(6) 0.8899(5) 0.134(4) Uani 1 1 d D U . . .
H30 H 0.939444 0.664127 0.936297 0.161 Uiso 1 1 calc R U . . .
C4 C 0.3954(6) 0.6069(5) 0.7778(6) 0.125(4) Uani 1 1 d . . . . .
H4A H 0.380111 0.575833 0.738620 0.188 Uiso 1 1 calc R U . . .
H4B H 0.340267 0.626253 0.778657 0.188 Uiso 1 1 calc R U . . .
H4C H 0.427453 0.585041 0.823250 0.188 Uiso 1 1 calc R U . . .
C20 C 0.3948(6) 0.6592(4) 0.1889(4) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.350253 0.674479 0.207555 0.139 Uiso 1 1 calc R U . . .
H20B H 0.376785 0.672388 0.138862 0.139 Uiso 1 1 calc R U . . .
H20C H 0.453563 0.677773 0.217020 0.139 Uiso 1 1 calc R U . . .
C5 C 0.5685(4) 0.7049(3) 0.5587(3) 0.0667(15) Uani 1 1 d . . . . .
C24 C 0.7082(7) 0.7067(6) 0.3577(8) 0.196(6) Uani 1 1 d . U . . .
H24A H 0.645741 0.702920 0.324272 0.294 Uiso 1 1 calc R U . . .
H24B H 0.744627 0.725072 0.332982 0.294 Uiso 1 1 calc R U . . .
H24C H 0.711205 0.734649 0.397512 0.294 Uiso 1 1 calc R U . . .
C6 C 0.5866(8) 0.7762(4) 0.5758(4) 0.113(3) Uani 1 1 d . . . . .
H6A H 0.629168 0.790024 0.553005 0.136 Uiso 1 1 calc R U . . .
C28 C 0.6502(13) 0.5468(9) 1.0266(9) 0.272(11) Uani 1 1 d D U . . .
H28A H 0.598817 0.530264 0.986135 0.408 Uiso 1 1 calc R U . . .
H28B H 0.649027 0.593829 1.025869 0.408 Uiso 1 1 calc R U . . .
H28C H 0.646896 0.531417 1.071343 0.408 Uiso 1 1 calc R U . . .
C7 C 0.6320(9) 0.7890(4) 0.6527(5) 0.146(5) Uani 1 1 d . . . . .
H7A H 0.686616 0.762910 0.672052 0.219 Uiso 1 1 calc R U . . .
H7B H 0.591638 0.777979 0.677160 0.219 Uiso 1 1 calc R U . . .
H7C H 0.647846 0.834556 0.660087 0.219 Uiso 1 1 calc R U . . .
C32 C 1.0372(6) 0.6447(7) 0.8998(7) 0.171(5) Uani 1 1 d D U . . .
H32A H 1.044635 0.645051 0.853848 0.256 Uiso 1 1 calc R U . . .
H32B H 1.043888 0.600694 0.918235 0.256 Uiso 1 1 calc R U . . .
H32C H 1.082919 0.672171 0.933813 0.256 Uiso 1 1 calc R U . . .
C8 C 0.4998(9) 0.8119(5) 0.5375(6) 0.161(6) Uani 1 1 d . . . . .
H8A H 0.455320 0.799232 0.557354 0.242 Uiso 1 1 calc R U . . .
H8B H 0.477210 0.801543 0.486483 0.242 Uiso 1 1 calc R U . . .
H8C H 0.510693 0.858242 0.543902 0.242 Uiso 1 1 calc R U . . .
C36 C 0.8694(7) 0.3637(5) 0.8768(6) 0.129(4) Uani 1 1 d . . . . .
H36A H 0.917183 0.333644 0.903565 0.193 Uiso 1 1 calc R U . . .
H36B H 0.819313 0.339850 0.842100 0.193 Uiso 1 1 calc R U . . .
H36C H 0.848423 0.386553 0.909907 0.193 Uiso 1 1 calc R U . . .
C9 C 0.2105(4) 0.5836(3) 0.5543(3) 0.0633(14) Uani 1 1 d . U . . .
C21 C 0.6893(4) 0.6087(3) 0.4230(3) 0.0638(14) Uani 1 1 d . U . . .
C10 C 0.2035(4) 0.6443(4) 0.5946(4) 0.083(2) Uani 1 1 d . U . . .
H10 H 0.234424 0.633523 0.646365 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7344(8) 0.5984(8) 0.3238(6) 0.183(5) Uani 1 1 d . U . . .
H23A H 0.753280 0.554792 0.341326 0.275 Uiso 1 1 calc R U . . .
H23B H 0.772363 0.614489 0.299272 0.275 Uiso 1 1 calc R U . . .
H23C H 0.671618 0.597716 0.290500 0.275 Uiso 1 1 calc R U . . .
C42 C 0.8634(8) 0.7363(4) 0.5991(6) 0.134(4) Uani 1 1 d D U . . .
H42 H 0.802305 0.755714 0.584832 0.161 Uiso 0.662(17) 1 calc R U P B 1
H42A H 0.886455 0.738121 0.559567 0.161 Uiso 0.338(17) 1 calc R U P B 2
C25 C 0.7409(6) 0.5522(5) 0.9556(4) 0.101(2) Uani 1 1 d D U . . .
C11 C 0.2586(7) 0.6974(4) 0.5809(6) 0.131(4) Uani 1 1 d . U . . .
H11A H 0.317330 0.680441 0.585243 0.197 Uiso 1 1 calc R U . . .
H11B H 0.266966 0.731779 0.615840 0.197 Uiso 1 1 calc R U . . .
H11C H 0.227416 0.714372 0.532595 0.197 Uiso 1 1 calc R U . . .
C27 C 0.7367(11) 0.4523(6) 1.0189(6) 0.173(6) Uani 1 1 d D U . . .
H27A H 0.732703 0.434833 1.062619 0.260 Uiso 1 1 calc R U . . .
H27B H 0.792979 0.438236 1.015291 0.260 Uiso 1 1 calc R U . . .
H27C H 0.685803 0.436895 0.977359 0.260 Uiso 1 1 calc R U . . .
C12 C 0.1122(6) 0.6610(5) 0.5857(7) 0.156(5) Uani 1 1 d . U . . .
H12A H 0.079051 0.674986 0.536459 0.234 Uiso 1 1 calc R U . . .
H12B H 0.113424 0.695889 0.618606 0.234 Uiso 1 1 calc R U . . .
H12C H 0.082542 0.623435 0.596125 0.234 Uiso 1 1 calc R U . . .
C29 C 0.8709(5) 0.6314(5) 0.8324(4) 0.096(3) Uani 1 1 d D U . . .
C13 C 0.2998(4) 0.6559(3) 0.4014(4) 0.0689(15) Uani 1 1 d D U . . .
C31 C 0.9367(9) 0.7373(6) 0.8699(10) 0.260(10) Uani 1 1 d D U . . .
H31A H 0.873589 0.749623 0.856095 0.389 Uiso 1 1 calc R U . . .
H31B H 0.955479 0.744507 0.829704 0.389 Uiso 1 1 calc R U . . .
H31C H 0.973957 0.763334 0.910763 0.389 Uiso 1 1 calc R U . . .
C14 C 0.2292(5) 0.7060(4) 0.3629(6) 0.125(3) Uani 1 1 d D U . . .
H14 H 0.226181 0.704643 0.312656 0.150 Uiso 0.597(16) 1 calc R U P C 1
H14A H 0.225651 0.740276 0.396439 0.150 Uiso 0.403(16) 1 calc R U P C 2
C33 C 0.8333(6) 0.4599(4) 0.7888(4) 0.094(2) Uani 1 1 d . . . . .
C17 C 0.4186(4) 0.5639(3) 0.2698(3) 0.0568(13) Uani 1 1 d . . . . .
C35 C 0.9810(6) 0.4526(5) 0.8932(6) 0.131(4) Uani 1 1 d . . . . .
H35A H 0.956386 0.475099 0.924312 0.196 Uiso 1 1 calc R U . . .
H35B H 1.004246 0.483961 0.868415 0.196 Uiso 1 1 calc R U . . .
H35C H 1.029852 0.424208 0.922128 0.196 Uiso 1 1 calc R U . . .
C18 C 0.4006(5) 0.5861(3) 0.1938(3) 0.0706(16) Uani 1 1 d . . . . .
H18 H 0.341881 0.567751 0.161343 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4746(6) 0.5593(4) 0.1724(4) 0.096(2) Uani 1 1 d . . . . .
H19A H 0.532295 0.578053 0.202761 0.144 Uiso 1 1 calc R U . . .
H19B H 0.462062 0.570094 0.122329 0.144 Uiso 1 1 calc R U . . .
H19C H 0.477160 0.512580 0.178134 0.144 Uiso 1 1 calc R U . . .
C38 C 1.1023(18) 0.514(2) 0.7179(14) 0.101(8) Uani 0.57(8) 1 d . U P A 1
H38 H 1.137919 0.509154 0.687026 0.121 Uiso 0.57(8) 1 calc R U P A 1
C1 C 0.5255(4) 0.6259(3) 0.7443(3) 0.0645(14) Uani 1 1 d . . . . .
C40 C 1.1416(17) 0.570(3) 0.767(2) 0.139(13) Uani 0.57(8) 1 d . U P A 1
H40A H 1.154824 0.605404 0.740152 0.208 Uiso 0.57(8) 1 calc R U P A 1
H40B H 1.197136 0.556910 0.805740 0.208 Uiso 0.57(8) 1 calc R U P A 1
H40C H 1.098430 0.585285 0.787320 0.208 Uiso 0.57(8) 1 calc R U P A 1
C2 C 0.4553(4) 0.6594(3) 0.7667(4) 0.0730(17) Uani 1 1 d . . . . .
H2A H 0.417388 0.687179 0.726174 0.088 Uiso 1 1 calc R U . . .
C3 C 0.4965(6) 0.7013(5) 0.8318(5) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.531160 0.674606 0.872897 0.166 Uiso 1 1 calc R U . . .
H3B H 0.448838 0.723596 0.841747 0.166 Uiso 1 1 calc R U . . .
H3C H 0.536346 0.732935 0.823097 0.166 Uiso 1 1 calc R U . . .
C44 C 0.912(2) 0.7575(12) 0.6744(10) 0.261(17) Uani 0.662(17) 1 d D U P B 1
H44A H 0.878045 0.744837 0.703426 0.391 Uiso 0.662(17) 1 calc R U P B 1
H44B H 0.918981 0.804322 0.675732 0.391 Uiso 0.662(17) 1 calc R U P B 1
H44C H 0.971697 0.737404 0.693484 0.391 Uiso 0.662(17) 1 calc R U P B 1
C43 C 0.8995(12) 0.7627(6) 0.5492(10) 0.137(7) Uani 0.662(17) 1 d D U P B 1
H43A H 0.954165 0.739300 0.553354 0.206 Uiso 0.662(17) 1 calc R U P B 1
H43B H 0.913940 0.808146 0.560123 0.206 Uiso 0.662(17) 1 calc R U P B 1
H43C H 0.854949 0.758506 0.500443 0.206 Uiso 0.662(17) 1 calc R U P B 1
C15 C 0.2591(9) 0.7729(5) 0.3866(11) 0.149(9) Uani 0.597(16) 1 d D U P C 1
H15A H 0.270933 0.777176 0.437649 0.223 Uiso 0.597(16) 1 calc R U P C 1
H15B H 0.211978 0.803200 0.359448 0.223 Uiso 0.597(16) 1 calc R U P C 1
H15C H 0.314136 0.782250 0.378346 0.223 Uiso 0.597(16) 1 calc R U P C 1
C16 C 0.1369(7) 0.6837(9) 0.3568(12) 0.113(6) Uani 0.597(16) 1 d D U P C 1
H16A H 0.122950 0.642628 0.331344 0.170 Uiso 0.597(16) 1 calc R U P C 1
H16B H 0.091955 0.715723 0.330500 0.170 Uiso 0.597(16) 1 calc R U P C 1
H16C H 0.136062 0.678258 0.404727 0.170 Uiso 0.597(16) 1 calc R U P C 1
C16A C 0.2367(16) 0.7340(13) 0.2978(12) 0.141(11) Uani 0.403(16) 1 d D U P C 2
H16D H 0.299384 0.745515 0.307942 0.212 Uiso 0.403(16) 1 calc R U P C 2
H16E H 0.199018 0.772420 0.283547 0.212 Uiso 0.403(16) 1 calc R U P C 2
H16F H 0.216660 0.702364 0.259090 0.212 Uiso 0.403(16) 1 calc R U P C 2
C15A C 0.137(2) 0.680(3) 0.319(3) 0.26(3) Uani 0.403(16) 1 d D U P C 2
H15D H 0.139926 0.655647 0.278021 0.397 Uiso 0.403(16) 1 calc R U P C 2
H15E H 0.094312 0.715158 0.301419 0.397 Uiso 0.403(16) 1 calc R U P C 2
H15F H 0.117115 0.650962 0.348358 0.397 Uiso 0.403(16) 1 calc R U P C 2
C43A C 0.779(2) 0.7740(17) 0.559(4) 0.28(3) Uani 0.338(17) 1 d D U P B 2
H43D H 0.736832 0.747208 0.521690 0.421 Uiso 0.3375 1 calc . U P B 2
H43E H 0.793883 0.812307 0.538105 0.421 Uiso 0.3375 1 calc . U P B 2
H43F H 0.750806 0.786972 0.592813 0.421 Uiso 0.3375 1 calc . U P B 2
C44A C 0.9572(18) 0.743(2) 0.6598(19) 0.182(15) Uani 0.338(17) 1 d D U P B 2
H44D H 0.960776 0.714110 0.699260 0.273 Uiso 0.338(17) 1 calc R U P B 2
H44E H 0.966410 0.787162 0.676826 0.273 Uiso 0.338(17) 1 calc R U P B 2
H44F H 1.003665 0.730880 0.641660 0.273 Uiso 0.338(17) 1 calc R U P B 2
C38A C 1.102(3) 0.488(3) 0.717(3) 0.117(12) Uani 0.43(8) 1 d . U P A 2
H38A H 1.138159 0.486603 0.686180 0.140 Uiso 0.43(8) 1 calc R U P A 2
C39A C 1.091(3) 0.420(3) 0.736(4) 0.155(15) Uani 0.43(8) 1 d . U P A 2
H39D H 1.072704 0.419603 0.777117 0.232 Uiso 0.43(8) 1 calc R U P A 2
H39E H 1.147790 0.397211 0.747953 0.232 Uiso 0.43(8) 1 calc R U P A 2
H39F H 1.044439 0.399022 0.695278 0.232 Uiso 0.43(8) 1 calc R U P A 2
C40A C 1.151(3) 0.534(4) 0.781(3) 0.147(16) Uani 0.43(8) 1 d . U P A 2
H40D H 1.160021 0.575653 0.762132 0.221 Uiso 0.43(8) 1 calc R U P A 2
H40E H 1.209805 0.515405 0.809745 0.221 Uiso 0.43(8) 1 calc R U P A 2
H40F H 1.115135 0.538986 0.809839 0.221 Uiso 0.43(8) 1 calc R 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 Zr2 3.5340(5) . ?
Zr1 Zr2 3.5128(6) 3_666 ?
Zr1 Zr3 3.5228(6) 3_666 ?
Zr1 Zr3 3.5186(6) . ?
Zr1 O1 2.136(4) . ?
Zr1 O2 2.136(4) . ?
Zr1 O3 2.119(4) 3_666 ?
Zr1 O4 2.128(4) . ?
Zr1 O16 2.375(4) 3_666 ?
Zr1 O5 2.171(3) . ?
Zr1 O7 2.143(3) . ?
Zr1 O9 2.277(4) . ?
Zr2 Zr3 3.5158(6) 3_666 ?
Zr2 Zr3 3.5158(6) . ?
Zr2 O13 2.284(4) . ?
Zr2 O1 2.121(4) . ?
Zr2 O2 2.139(4) . ?
Zr2 O3 2.126(4) . ?
Zr2 O4 2.111(4) 3_666 ?
Zr2 O18 2.350(4) 3_666 ?
Zr2 O6 2.168(3) 3_666 ?
Zr2 O11 2.135(3) . ?
Zr3 O15 2.184(3) . ?
Zr3 O17 2.192(3) . ?
Zr3 O1 2.179(4) . ?
Zr3 O2 2.202(5) 3_666 ?
Zr3 O3 2.185(5) . ?
Zr3 O14 2.190(3) . ?
Zr3 O4 2.173(4) . ?
Zr3 O10 2.158(4) . ?
Co1 O19 2.201(5) . ?
Co1 O23 1.998(5) . ?
Co1 O21 2.065(4) . ?
Co1 O16 2.188(4) 3_666 ?
Co1 O5 2.093(4) . ?
Co1 O8 2.040(4) . ?
Co2 O27 2.051(6) . ?
Co2 O25 2.054(5) . ?
Co2 O5 2.184(3) . ?
Co2 O6 2.171(3) . ?
Co2 O22 2.080(5) . ?
Co2 O24 2.076(7) . ?
Co3 O12 2.107(4) 3_666 ?
Co3 O18 2.196(4) . ?
Co3 O6 2.108(3) . ?
Co3 O26 2.057(4) . ?
Co3 O28 2.033(4) . ?
Co3 O29 2.143(4) . ?
O19 C25 1.214(9) . ?
O15 C17 1.248(6) . ?
O13 C13 1.264(7) . ?
O23 C33 1.253(9) . ?
O17 C21 1.237(6) . ?
O27 C41 1.251(8) . ?
O21 C29 1.233(8) . ?
O1 H1 1.0000 . ?
O25 C37 1.237(8) . ?
O2 H2 1.0000 . ?
O12 C9 1.239(7) . ?
O3 H3 1.0000 . ?
O14 C13 1.249(7) . ?
O4 H4 1.0000 . ?
O16 C17 1.279(7) . ?
O5 H5 1.0000 . ?
O18 C21 1.282(7) . ?
O6 H6 1.0000 . ?
O20 H20 0.8400 . ?
O20 C25 1.304(10) . ?
O7 C1 1.266(7) . ?
O22 C29 1.229(8) . ?
O8 C1 1.243(7) . ?
O24 C33 1.137(9) . ?
O9 C5 1.254(7) . ?
O26 C37 1.251(7) . ?
O10 C5 1.258(7) . ?
O28 C41 1.242(8) . ?
O11 C9 1.275(6) . ?
O29 H29A 0.8432 . ?
O29 H29B 0.8627 . ?
C37 C38 1.47(3) . ?
C37 C38A 1.62(4) . ?
C34 H34 1.0000 . ?
C34 C36 1.530(12) . ?
C34 C33 1.567(11) . ?
C34 C35 1.556(13) . ?
C26 H26 1.0000 . ?
C26 C28 1.481(13) . ?
C26 C25 1.490(10) . ?
C26 C27 1.493(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.55(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.498(13) . ?
C22 C21 1.515(8) . ?
C22 C23 1.504(16) . ?
C41 C42 1.524(9) . ?
C30 H30 1.0000 . ?
C30 C32 1.468(12) . ?
C30 C29 1.547(10) . ?
C30 C31 1.475(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.529(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.527(9) . ?
C5 C6 1.527(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6A 1.0000 . ?
C6 C7 1.472(12) . ?
C6 C8 1.512(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9 C10 1.531(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.507(11) . ?
C10 C12 1.452(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C42 H42 1.0000 . ?
C42 H42A 1.0000 . ?
C42 C44 1.493(16) . ?
C42 C43 1.449(13) . ?
C42 C43A 1.513(19) . ?
C42 C44A 1.549(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.522(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C14 H14 1.0000 . ?
C14 H14A 1.0000 . ?
C14 C15 1.493(11) . ?
C14 C16 1.515(10) . ?
C14 C16A 1.485(12) . ?
C14 C15A 1.516(13) . ?
C17 C18 1.525(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.518(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C40 1.51(3) . ?
C1 C2 1.533(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C2 H2A 1.0000 . ?
C2 C3 1.509(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C38A H38A 1.0000 . ?
C38A C39A 1.49(5) . ?
C38A C40A 1.56(5) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 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 Zr2 89.842(12) 3_666 . ?
Zr2 Zr1 Zr3 60.003(11) 3_666 . ?
Zr2 Zr1 Zr3 59.961(11) 3_666 3_666 ?
Zr3 Zr1 Zr2 59.763(11) 3_666 . ?
Zr3 Zr1 Zr2 59.803(11) . . ?
Zr3 Zr1 Zr3 89.751(13) . 3_666 ?
O1 Zr1 Zr2 33.75(12) . . ?
O1 Zr1 Zr2 89.78(16) . 3_666 ?
O1 Zr1 Zr3 88.41(16) . 3_666 ?
O1 Zr1 Zr3 35.79(12) . . ?
O1 Zr1 O2 68.00(17) . . ?
O1 Zr1 O16 142.35(14) . 3_666 ?
O1 Zr1 O5 145.80(15) . . ?
O1 Zr1 O7 90.03(19) . . ?
O1 Zr1 O9 75.85(18) . . ?
O2 Zr1 Zr2 34.26(12) . . ?
O2 Zr1 Zr2 90.73(16) . 3_666 ?
O2 Zr1 Zr3 36.34(13) . 3_666 ?
O2 Zr1 Zr3 89.37(15) . . ?
O2 Zr1 O16 77.65(17) . 3_666 ?
O2 Zr1 O5 146.06(15) . . ?
O2 Zr1 O7 87.16(19) . . ?
O2 Zr1 O9 139.18(15) . . ?
O3 Zr1 Zr2 34.21(11) 3_666 3_666 ?
O3 Zr1 Zr2 89.65(17) 3_666 . ?
O3 Zr1 Zr3 35.68(14) 3_666 3_666 ?
O3 Zr1 Zr3 88.94(14) 3_666 . ?
O3 Zr1 O1 107.8(2) 3_666 . ?
O3 Zr1 O2 72.00(19) 3_666 . ?
O3 Zr1 O4 68.07(15) 3_666 . ?
O3 Zr1 O16 74.17(16) 3_666 3_666 ?
O3 Zr1 O5 88.17(19) 3_666 . ?
O3 Zr1 O7 144.04(16) 3_666 . ?
O3 Zr1 O9 139.55(16) 3_666 . ?
O4 Zr1 Zr2 89.28(15) . . ?
O4 Zr1 Zr2 33.87(11) . 3_666 ?
O4 Zr1 Zr3 35.54(12) . . ?
O4 Zr1 Zr3 88.40(14) . 3_666 ?
O4 Zr1 O1 71.26(18) . . ?
O4 Zr1 O2 108.4(2) . . ?
O4 Zr1 O16 136.94(14) . 3_666 ?
O4 Zr1 O5 88.15(18) . . ?
O4 Zr1 O7 147.80(16) . . ?
O4 Zr1 O9 75.82(17) . . ?
O16 Zr1 Zr2 110.77(9) 3_666 . ?
O16 Zr1 Zr2 106.01(10) 3_666 3_666 ?
O16 Zr1 Zr3 71.68(9) 3_666 3_666 ?
O16 Zr1 Zr3 161.15(10) 3_666 . ?
O5 Zr1 Zr2 87.29(9) . 3_666 ?
O5 Zr1 Zr2 177.11(9) . . ?
O5 Zr1 Zr3 118.24(9) . . ?
O5 Zr1 Zr3 118.83(10) . 3_666 ?
O5 Zr1 O16 70.42(13) . 3_666 ?
O5 Zr1 O9 72.71(14) . . ?
O7 Zr1 Zr2 88.78(10) . . ?
O7 Zr1 Zr2 177.79(11) . 3_666 ?
O7 Zr1 Zr3 117.83(11) . 3_666 ?
O7 Zr1 Zr3 120.58(11) . . ?
O7 Zr1 O16 72.90(16) . 3_666 ?
O7 Zr1 O5 94.10(13) . . ?
O7 Zr1 O9 74.26(16) . . ?
O9 Zr1 Zr2 107.91(11) . . ?
O9 Zr1 Zr2 107.82(11) . 3_666 ?
O9 Zr1 Zr3 70.77(10) . . ?
O9 Zr1 Zr3 160.52(10) . 3_666 ?
O9 Zr1 O16 127.77(14) . 3_666 ?
Zr1 Zr2 Zr1 90.158(12) 3_666 . ?
Zr1 Zr2 Zr3 60.159(12) 3_666 . ?
Zr1 Zr2 Zr3 60.080(11) 3_666 3_666 ?
Zr3 Zr2 Zr1 59.880(11) . . ?
Zr3 Zr2 Zr1 59.959(11) 3_666 . ?
Zr3 Zr2 Zr3 89.909(13) . 3_666 ?
O13 Zr2 Zr1 107.22(11) . 3_666 ?
O13 Zr2 Zr1 108.99(10) . . ?
O13 Zr2 Zr3 71.17(10) . . ?
O13 Zr2 Zr3 161.04(10) . 3_666 ?
O13 Zr2 O18 126.49(13) . 3_666 ?
O1 Zr2 Zr1 34.02(12) . . ?
O1 Zr2 Zr1 90.05(16) . 3_666 ?
O1 Zr2 Zr3 35.71(13) . . ?
O1 Zr2 Zr3 88.83(16) . 3_666 ?
O1 Zr2 O13 76.57(17) . . ?
O1 Zr2 O2 68.23(17) . . ?
O1 Zr2 O3 71.6(2) . . ?
O1 Zr2 O18 141.72(14) . 3_666 ?
O1 Zr2 O6 145.74(15) . 3_666 ?
O1 Zr2 O11 88.33(19) . . ?
O2 Zr2 Zr1 34.21(13) . . ?
O2 Zr2 Zr1 90.99(16) . 3_666 ?
O2 Zr2 Zr3 36.52(13) . 3_666 ?
O2 Zr2 Zr3 89.40(16) . . ?
O2 Zr2 O13 140.28(15) . . ?
O2 Zr2 O18 77.49(17) . 3_666 ?
O2 Zr2 O6 146.03(16) . 3_666 ?
O3 Zr2 Zr1 89.91(17) . . ?
O3 Zr2 Zr1 34.09(11) . 3_666 ?
O3 Zr2 Zr3 88.91(14) . 3_666 ?
O3 Zr2 Zr3 35.90(14) . . ?
O3 Zr2 O13 75.12(17) . . ?
O3 Zr2 O2 109.0(2) . . ?
O3 Zr2 O18 138.43(15) . 3_666 ?
O3 Zr2 O6 89.05(19) . 3_666 ?
O3 Zr2 O11 145.64(17) . . ?
O4 Zr2 Zr1 89.53(15) 3_666 . ?
O4 Zr2 Zr1 34.19(11) 3_666 3_666 ?
O4 Zr2 Zr3 88.86(14) 3_666 . ?
O4 Zr2 Zr3 35.43(13) 3_666 3_666 ?
O4 Zr2 O13 138.83(16) 3_666 . ?
O4 Zr2 O1 107.8(2) 3_666 . ?
O4 Zr2 O2 71.93(19) 3_666 . ?
O4 Zr2 O3 68.28(16) 3_666 . ?
O4 Zr2 O18 75.73(16) 3_666 3_666 ?
O4 Zr2 O6 89.68(18) 3_666 3_666 ?
O4 Zr2 O11 145.94(17) 3_666 . ?
O18 Zr2 Zr1 110.31(9) 3_666 . ?
O18 Zr2 Zr1 107.50(10) 3_666 3_666 ?
O18 Zr2 Zr3 162.20(9) 3_666 . ?
O18 Zr2 Zr3 72.38(9) 3_666 3_666 ?
O6 Zr2 Zr1 178.87(9) 3_666 . ?
O6 Zr2 Zr1 88.74(9) 3_666 3_666 ?
O6 Zr2 Zr3 119.58(9) 3_666 3_666 ?
O6 Zr2 Zr3 119.30(9) 3_666 . ?
O6 Zr2 O13 71.15(14) 3_666 . ?
O6 Zr2 O18 70.26(13) 3_666 3_666 ?
O11 Zr2 Zr1 88.03(10) . . ?
O11 Zr2 Zr1 178.17(10) . 3_666 ?
O11 Zr2 Zr3 119.03(12) . 3_666 ?
O11 Zr2 Zr3 118.61(12) . . ?
O11 Zr2 O13 73.21(17) . . ?
O11 Zr2 O2 87.6(2) . . ?
O11 Zr2 O18 73.36(16) . 3_666 ?
O11 Zr2 O6 93.08(13) . 3_666 ?
Zr1 Zr3 Zr1 90.248(13) . 3_666 ?
Zr2 Zr3 Zr1 59.917(11) 3_666 . ?
Zr2 Zr3 Zr1 60.317(11) . . ?
Zr2 Zr3 Zr1 59.878(11) . 3_666 ?
Zr2 Zr3 Zr1 60.277(11) 3_666 3_666 ?
Zr2 Zr3 Zr2 90.089(13) . 3_666 ?
O15 Zr3 Zr1 75.36(10) . 3_666 ?
O15 Zr3 Zr1 165.59(10) . . ?
O15 Zr3 Zr2 111.17(9) . . ?
O15 Zr3 Zr2 110.78(10) . 3_666 ?
O15 Zr3 O17 74.41(13) . . ?
O15 Zr3 O2 78.15(17) . 3_666 ?
O15 Zr3 O3 79.11(16) . . ?
O15 Zr3 O14 74.88(14) . . ?
O17 Zr3 Zr1 109.94(10) . 3_666 ?
O17 Zr3 Zr1 110.90(9) . . ?
O17 Zr3 Zr2 164.65(10) . . ?
O17 Zr3 Zr2 74.59(10) . 3_666 ?
O17 Zr3 O2 77.42(17) . 3_666 ?
O1 Zr3 Zr1 88.85(15) . 3_666 ?
O1 Zr3 Zr1 34.97(12) . . ?
O1 Zr3 Zr2 34.61(12) . . ?
O1 Zr3 Zr2 89.01(15) . 3_666 ?
O1 Zr3 O15 142.50(13) . . ?
O1 Zr3 O17 142.95(14) . . ?
O1 Zr3 O2 107.9(2) . 3_666 ?
O1 Zr3 O3 69.36(17) . . ?
O1 Zr3 O14 79.44(17) . . ?
O2 Zr3 Zr1 35.08(12) 3_666 3_666 ?
O2 Zr3 Zr1 89.78(15) 3_666 . ?
O2 Zr3 Zr2 35.30(12) 3_666 3_666 ?
O2 Zr3 Zr2 89.56(15) 3_666 . ?
O3 Zr3 Zr1 34.46(11) . 3_666 ?
O3 Zr3 Zr1 89.37(14) . . ?
O3 Zr3 Zr2 89.09(14) . 3_666 ?
O3 Zr3 Zr2 34.79(11) . . ?
O3 Zr3 O17 141.08(14) . . ?
O3 Zr3 O2 69.52(16) . 3_666 ?
O3 Zr3 O14 78.83(16) . . ?
O14 Zr3 Zr1 110.44(10) . 3_666 ?
O14 Zr3 Zr1 111.59(10) . . ?
O14 Zr3 Zr2 75.51(10) . . ?
O14 Zr3 Zr2 165.59(10) . 3_666 ?
O14 Zr3 O17 119.80(14) . . ?
O14 Zr3 O2 141.57(14) . 3_666 ?
O4 Zr3 Zr1 88.84(14) . 3_666 ?
O4 Zr3 Zr1 34.69(11) . . ?
O4 Zr3 Zr2 89.04(13) . . ?
O4 Zr3 Zr2 34.26(11) . 3_666 ?
O4 Zr3 O15 141.71(14) . . ?
O4 Zr3 O17 78.88(15) . . ?
O4 Zr3 O1 69.60(16) . . ?
O4 Zr3 O2 69.55(16) . 3_666 ?
O4 Zr3 O3 107.0(2) . . ?
O4 Zr3 O14 143.19(14) . . ?
O10 Zr3 Zr1 165.90(10) . 3_666 ?
O10 Zr3 Zr1 75.66(10) . . ?
O10 Zr3 Zr2 110.69(10) . 3_666 ?
O10 Zr3 Zr2 111.75(10) . . ?
O10 Zr3 O15 118.73(14) . . ?
O10 Zr3 O17 75.54(14) . . ?
O10 Zr3 O1 79.87(18) . . ?
O10 Zr3 O2 141.99(14) . 3_666 ?
O10 Zr3 O3 143.15(14) . . ?
O10 Zr3 O14 75.95(14) . . ?
O10 Zr3 O4 79.37(16) . . ?
O23 Co1 O19 80.9(2) . . ?
O23 Co1 O21 92.1(2) . . ?
O23 Co1 O16 89.66(18) . 3_666 ?
O23 Co1 O5 102.88(17) . . ?
O23 Co1 O8 161.4(2) . . ?
O21 Co1 O19 87.56(19) . . ?
O21 Co1 O16 171.51(17) . 3_666 ?
O21 Co1 O5 95.86(16) . . ?
O16 Co1 O19 100.92(17) 3_666 . ?
O5 Co1 O19 174.76(18) . . ?
O5 Co1 O16 75.65(14) . 3_666 ?
O8 Co1 O19 81.2(2) . . ?
O8 Co1 O21 92.21(18) . . ?
O8 Co1 O16 88.71(17) . 3_666 ?
O8 Co1 O5 94.69(16) . . ?
O27 Co2 O25 99.4(3) . . ?
O27 Co2 O5 82.22(18) . . ?
O27 Co2 O6 89.9(2) . . ?
O27 Co2 O22 90.4(3) . . ?
O27 Co2 O24 169.1(3) . . ?
O25 Co2 O5 169.79(17) . . ?
O25 Co2 O6 89.01(17) . . ?
O25 Co2 O22 82.9(2) . . ?
O25 Co2 O24 89.9(3) . . ?
O6 Co2 O5 101.11(12) . . ?
O22 Co2 O5 86.97(18) . . ?
O22 Co2 O6 171.89(17) . . ?
O24 Co2 O5 89.7(2) . . ?
O24 Co2 O6 84.5(2) . . ?
O24 Co2 O22 96.4(4) . . ?
O12 Co3 O18 92.26(15) 3_666 . ?
O12 Co3 O6 92.14(14) 3_666 . ?
O12 Co3 O29 83.60(16) 3_666 . ?
O6 Co3 O18 74.42(13) . . ?
O6 Co3 O29 175.53(15) . . ?
O26 Co3 O12 88.61(16) . 3_666 ?
O26 Co3 O18 168.22(15) . . ?
O26 Co3 O6 93.81(14) . . ?
O26 Co3 O29 87.48(15) . . ?
O28 Co3 O12 166.43(17) . 3_666 ?
O28 Co3 O18 87.93(18) . . ?
O28 Co3 O6 100.97(15) . . ?
O28 Co3 O26 93.97(19) . . ?
O28 Co3 O29 83.20(17) . . ?
O29 Co3 O18 104.29(14) . . ?
C25 O19 Co1 131.1(6) . . ?
C17 O15 Zr3 136.4(4) . . ?
C13 O13 Zr2 134.9(3) . . ?
C33 O23 Co1 130.1(5) . . ?
C21 O17 Zr3 136.7(4) . . ?
C41 O27 Co2 124.5(5) . . ?
C29 O21 Co1 125.6(4) . . ?
Zr1 O1 Zr3 109.2(2) . . ?
Zr1 O1 H1 108.5 . . ?
Zr2 O1 Zr1 112.2(2) . . ?
Zr2 O1 Zr3 109.7(2) . . ?
Zr2 O1 H1 108.5 . . ?
Zr3 O1 H1 108.5 . . ?
C37 O25 Co2 142.4(5) . . ?
Zr1 O2 Zr2 111.5(2) . . ?
Zr1 O2 Zr3 108.6(2) . 3_666 ?
Zr1 O2 H2 109.5 . . ?
Zr2 O2 Zr3 108.2(2) . 3_666 ?
Zr2 O2 H2 109.5 . . ?
Zr3 O2 H2 109.5 3_666 . ?
C9 O12 Co3 126.9(4) . 3_666 ?
Zr1 O3 Zr2 111.70(18) 3_666 . ?
Zr1 O3 Zr3 109.9(2) 3_666 . ?
Zr1 O3 H3 108.6 3_666 . ?
Zr2 O3 Zr3 109.3(2) . . ?
Zr2 O3 H3 108.6 . . ?
Zr3 O3 H3 108.6 . . ?
C13 O14 Zr3 133.0(4) . . ?
Zr1 O4 Zr3 109.8(2) . . ?
Zr1 O4 H4 108.2 . . ?
Zr2 O4 Zr1 111.94(19) 3_666 . ?
Zr2 O4 Zr3 110.3(2) 3_666 . ?
Zr2 O4 H4 108.2 3_666 . ?
Zr3 O4 H4 108.2 . . ?
Co1 O16 Zr1 96.78(15) 3_666 3_666 ?
C17 O16 Zr1 131.9(3) . 3_666 ?
C17 O16 Co1 128.6(3) . 3_666 ?
Zr1 O5 Co2 131.97(16) . . ?
Zr1 O5 H5 102.0 . . ?
Co1 O5 Zr1 106.39(14) . . ?
Co1 O5 Co2 108.31(15) . . ?
Co1 O5 H5 102.0 . . ?
Co2 O5 H5 102.0 . . ?
Co3 O18 Zr2 97.58(14) . 3_666 ?
C21 O18 Zr2 131.0(3) . 3_666 ?
C21 O18 Co3 129.4(3) . . ?
Zr2 O6 Co2 130.81(15) 3_666 . ?
Zr2 O6 H6 102.7 3_666 . ?
Co2 O6 H6 102.7 . . ?
Co3 O6 Zr2 106.29(14) . 3_666 ?
Co3 O6 Co2 108.09(14) . . ?
Co3 O6 H6 102.7 . . ?
C25 O20 H20 109.5 . . ?
C1 O7 Zr1 135.6(4) . . ?
C29 O22 Co2 145.5(5) . . ?
C1 O8 Co1 128.6(4) . . ?
C33 O24 Co2 129.4(8) . . ?
C5 O9 Zr1 134.9(4) . . ?
C37 O26 Co3 124.5(4) . . ?
C5 O10 Zr3 133.0(4) . . ?
C41 O28 Co3 131.1(4) . . ?
C9 O11 Zr2 134.9(4) . . ?
Co3 O29 H29A 111.7 . . ?
Co3 O29 H29B 110.7 . . ?
H29A O29 H29B 102.6 . . ?
O25 C37 O26 125.2(6) . . ?
O25 C37 C38 115.3(13) . . ?
O25 C37 C38A 122(2) . . ?
O26 C37 C38 119.1(12) . . ?
O26 C37 C38A 111(2) . . ?
C36 C34 H34 108.8 . . ?
C36 C34 C33 113.9(8) . . ?
C36 C34 C35 109.0(8) . . ?
C33 C34 H34 108.8 . . ?
C35 C34 H34 108.8 . . ?
C35 C34 C33 107.4(7) . . ?
C28 C26 H26 109.0 . . ?
C28 C26 C25 108.1(10) . . ?
C28 C26 C27 110.8(12) . . ?
C25 C26 H26 109.0 . . ?
C25 C26 C27 110.9(9) . . ?
C27 C26 H26 109.0 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C24 C22 H22 110.2 . . ?
C24 C22 C21 113.0(7) . . ?
C24 C22 C23 108.8(10) . . ?
C21 C22 H22 110.2 . . ?
C23 C22 H22 110.2 . . ?
C23 C22 C21 104.4(9) . . ?
O27 C41 C42 115.2(7) . . ?
O28 C41 O27 126.5(6) . . ?
O28 C41 C42 118.3(7) . . ?
C32 C30 H30 107.9 . . ?
C32 C30 C29 113.1(8) . . ?
C32 C30 C31 112.1(11) . . ?
C29 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C29 107.7(10) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
O9 C5 O10 125.6(5) . . ?
O9 C5 C6 119.2(6) . . ?
O10 C5 C6 115.1(6) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C6 H6A 106.4 . . ?
C7 C6 C5 113.0(7) . . ?
C7 C6 H6A 106.4 . . ?
C7 C6 C8 116.4(9) . . ?
C8 C6 C5 107.7(8) . . ?
C8 C6 H6A 106.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C9 O11 124.1(5) . . ?
O12 C9 C10 120.0(5) . . ?
O11 C9 C10 115.9(5) . . ?
O17 C21 O18 124.4(5) . . ?
O17 C21 C22 117.2(5) . . ?
O18 C21 C22 118.4(5) . . ?
C9 C10 H10 105.3 . . ?
C11 C10 C9 110.0(6) . . ?
C11 C10 H10 105.3 . . ?
C12 C10 C9 113.9(6) . . ?
C12 C10 H10 105.3 . . ?
C12 C10 C11 116.0(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C42 H42 104.7 . . ?
C41 C42 H42A 95.0 . . ?
C41 C42 C44A 103.5(18) . . ?
C44 C42 C41 112.2(13) . . ?
C44 C42 H42 104.7 . . ?
C43 C42 C41 115.4(9) . . ?
C43 C42 H42 104.7 . . ?
C43 C42 C44 113.8(14) . . ?
C43A C42 C41 112.2(18) . . ?
C43A C42 H42A 95.0 . . ?
C43A C42 C44A 142(3) . . ?
C44A C42 H42A 95.0 . . ?
O19 C25 O20 121.5(8) . . ?
O19 C25 C26 123.6(9) . . ?
O20 C25 C26 114.8(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O21 C29 C30 116.4(6) . . ?
O22 C29 O21 124.4(6) . . ?
O22 C29 C30 119.2(6) . . ?
O13 C13 C14 117.4(5) . . ?
O14 C13 O13 125.1(5) . . ?
O14 C13 C14 117.5(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C14 H14 103.8 . . ?
C13 C14 H14A 111.4 . . ?
C15 C14 C13 112.8(8) . . ?
C15 C14 H14 103.8 . . ?
C15 C14 C16 120.0(11) . . ?
C16 C14 C13 110.5(8) . . ?
C16 C14 H14 103.8 . . ?
C16A C14 C13 115.2(10) . . ?
C16A C14 H14A 111.4 . . ?
C16A C14 C15A 91(3) . . ?
C15A C14 C13 115(2) . . ?
C15A C14 H14A 111.4 . . ?
O23 C33 C34 112.9(7) . . ?
O24 C33 O23 125.6(8) . . ?
O24 C33 C34 121.5(8) . . ?
O15 C17 O16 124.2(5) . . ?
O15 C17 C18 118.1(5) . . ?
O16 C17 C18 117.7(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C18 H18 108.6 . . ?
C17 C18 C20 110.6(6) . . ?
C17 C18 H18 108.6 . . ?
C19 C18 C20 112.5(6) . . ?
C19 C18 C17 107.8(5) . . ?
C19 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C37 C38 C39 105(2) . . ?
C37 C38 H38 107.5 . . ?
C37 C38 C40 114(2) . . ?
C39 C38 H38 107.5 . . ?
C40 C38 C39 114(2) . . ?
C40 C38 H38 107.5 . . ?
O7 C1 C2 116.8(5) . . ?
O8 C1 O7 124.8(5) . . ?
O8 C1 C2 118.4(5) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 C2 C1 107.0(6) . . ?
C4 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 C4 112.2(7) . . ?
C3 C2 C1 113.1(6) . . ?
C3 C2 H2A 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C37 C38A H38A 106.9 . . ?
C39A C38A C37 114(4) . . ?
C39A C38A H38A 106.9 . . ?
C39A C38A C40A 116(4) . . ?
C40A C38A C37 106(3) . . ?
C40A C38A H38A 106.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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 O16 C17 O15 -7.5(8) 3_666 . . . ?
Zr1 O16 C17 C18 169.0(4) 3_666 . . . ?
Zr1 O7 C1 O8 -7.1(11) . . . . ?
Zr1 O7 C1 C2 174.4(4) . . . . ?
Zr1 O9 C5 O10 -2.2(11) . . . . ?
Zr1 O9 C5 C6 176.7(6) . . . . ?
Zr2 O13 C13 O14 -5.2(11) . . . . ?
Zr2 O13 C13 C14 174.9(6) . . . . ?
Zr2 O18 C21 O17 12.9(10) 3_666 . . . ?
Zr2 O18 C21 C22 -165.2(6) 3_666 . . . ?
Zr2 O11 C9 O12 30.6(10) . . . . ?
Zr2 O11 C9 C10 -150.4(5) . . . . ?
Zr3 O15 C17 O16 -0.4(9) . . . . ?
Zr3 O15 C17 C18 -176.9(4) . . . . ?
Zr3 O17 C21 O18 -7.7(10) . . . . ?
Zr3 O17 C21 C22 170.4(6) . . . . ?
Zr3 O14 C13 O13 6.6(11) . . . . ?
Zr3 O14 C13 C14 -173.5(6) . . . . ?
Zr3 O10 C5 O9 3.0(10) . . . . ?
Zr3 O10 C5 C6 -175.9(6) . . . . ?
Co1 O19 C25 O20 13.5(15) . . . . ?
Co1 O19 C25 C26 -169.8(7) . . . . ?
Co1 O23 C33 O24 -11.6(16) . . . . ?
Co1 O23 C33 C34 167.0(5) . . . . ?
Co1 O21 C29 O22 13.1(15) . . . . ?
Co1 O21 C29 C30 -165.4(7) . . . . ?
Co1 O16 C17 O15 149.1(4) 3_666 . . . ?
Co1 O16 C17 C18 -34.4(7) 3_666 . . . ?
Co1 O8 C1 O7 -20.9(10) . . . . ?
Co1 O8 C1 C2 157.5(5) . . . . ?
Co2 O27 C41 O28 42.5(14) . . . . ?
Co2 O27 C41 C42 -138.9(8) . . . . ?
Co2 O25 C37 O26 24(2) . . . . ?
Co2 O25 C37 C38 -163(2) . . . . ?
Co2 O25 C37 C38A -142(3) . . . . ?
Co2 O22 C29 O21 -1(2) . . . . ?
Co2 O22 C29 C30 177.0(11) . . . . ?
Co2 O24 C33 O23 51.5(16) . . . . ?
Co2 O24 C33 C34 -127.1(8) . . . . ?
Co3 O12 C9 O11 6.7(9) 3_666 . . . ?
Co3 O12 C9 C10 -172.2(5) 3_666 . . . ?
Co3 O18 C21 O17 -147.4(5) . . . . ?
Co3 O18 C21 C22 34.6(9) . . . . ?
Co3 O26 C37 O25 6.5(14) . . . . ?
Co3 O26 C37 C38 -166(2) . . . . ?
Co3 O26 C37 C38A 173(3) . . . . ?
Co3 O28 C41 O27 4.7(15) . . . . ?
Co3 O28 C41 C42 -173.9(7) . . . . ?
O15 C17 C18 C20 -20.2(8) . . . . ?
O15 C17 C18 C19 103.2(7) . . . . ?
O13 C13 C14 C15 125.3(11) . . . . ?
O13 C13 C14 C16 -12.2(15) . . . . ?
O13 C13 C14 C16A -147.5(16) . . . . ?
O13 C13 C14 C15A -44(3) . . . . ?
O27 C41 C42 C44 60.5(19) . . . . ?
O27 C41 C42 C43 -167.1(12) . . . . ?
O27 C41 C42 C43A -69(3) . . . . ?
O27 C41 C42 C44A 96.8(19) . . . . ?
O25 C37 C38 C39 84(2) . . . . ?
O25 C37 C38 C40 -42(3) . . . . ?
O25 C37 C38A C39A 82(4) . . . . ?
O25 C37 C38A C40A -46(4) . . . . ?
O12 C9 C10 C11 -135.3(8) . . . . ?
O12 C9 C10 C12 -3.0(12) . . . . ?
O14 C13 C14 C15 -54.6(13) . . . . ?
O14 C13 C14 C16 167.9(11) . . . . ?
O14 C13 C14 C16A 32.6(18) . . . . ?
O14 C13 C14 C15A 136(3) . . . . ?
O16 C17 C18 C20 163.1(6) . . . . ?
O16 C17 C18 C19 -73.5(7) . . . . ?
O7 C1 C2 C4 72.8(8) . . . . ?
O7 C1 C2 C3 -163.2(7) . . . . ?
O8 C1 C2 C4 -105.8(8) . . . . ?
O8 C1 C2 C3 18.3(10) . . . . ?
O9 C5 C6 C7 9.8(13) . . . . ?
O9 C5 C6 C8 -120.1(8) . . . . ?
O26 C37 C38 C39 -102(2) . . . . ?
O26 C37 C38 C40 132(2) . . . . ?
O26 C37 C38A C39A -85(4) . . . . ?
O26 C37 C38A C40A 146(3) . . . . ?
O10 C5 C6 C7 -171.2(9) . . . . ?
O10 C5 C6 C8 58.9(10) . . . . ?
O28 C41 C42 C44 -120.8(18) . . . . ?
O28 C41 C42 C43 11.6(17) . . . . ?
O28 C41 C42 C43A 109(3) . . . . ?
O28 C41 C42 C44A -84(2) . . . . ?
O11 C9 C10 C11 45.7(10) . . . . ?
O11 C9 C10 C12 178.0(8) . . . . ?
C24 C22 C21 O17 15.8(13) . . . . ?
C24 C22 C21 O18 -166.0(9) . . . . ?
C28 C26 C25 O19 -71.6(15) . . . . ?
C28 C26 C25 O20 105.3(13) . . . . ?
C32 C30 C29 O21 142.4(11) . . . . ?
C32 C30 C29 O22 -36.1(16) . . . . ?
C36 C34 C33 O23 46.7(12) . . . . ?
C36 C34 C33 O24 -134.6(11) . . . . ?
C23 C22 C21 O17 -102.2(8) . . . . ?
C23 C22 C21 O18 76.0(9) . . . . ?
C27 C26 C25 O19 50.1(15) . . . . ?
C27 C26 C25 O20 -133.1(11) . . . . ?
C31 C30 C29 O21 -93.1(12) . . . . ?
C31 C30 C29 O22 88.3(14) . . . . ?
C35 C34 C33 O23 -74.1(10) . . . . ?
C35 C34 C33 O24 104.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   5.8
_STOE_evaluation_integration_B   -0.5
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 8
_STOE_evaluation_LANA_BOS_l_odd_max 5
_STOE_evaluation_LANA_completeness 98.7
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 8
_STOE_evaluation_LANA_max_2theta_available 142.7
_STOE_evaluation_LANA_max_2theta_desired 142.7
_STOE_evaluation_LANA_mean_redundancy 8.0
_STOE_evaluation_LANA_number_refls_after_OR 95970
_STOE_evaluation_LANA_number_refls_outliers 20861
_STOE_evaluation_LANA_number_refls_total 116831
_STOE_evaluation_LANA_number_refls_unique 12024
_STOE_evaluation_LANA_number_refls_written 95970
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.2   29.4   44.6   59.8   75.0   90.2  105.4  120.6  135.8
#----------------------------------------------------------------------------
<Resolution>    5.34   2.93   2.01   1.54   1.25   1.09   0.97   0.89   0.84
N(total)         777   3480   6666   8559  19011  24366  24151  20162   9659
<Redundancy>     7.0    7.7    6.9    5.4    9.2   10.3    9.4    7.8    4.6
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   90.8
<I/sigma>      122.1   92.8   50.9   29.7   10.1   10.7    7.2    6.2    5.3
R(int)         0.011  0.013  0.015  0.019  0.050  0.045  0.069  0.083  0.121
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SV-0992
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '4.4 s'
_STOE_measurement_min_exposure_per_frame '3.0 s'
_STOE_measurement_total_exposure_time '6.8 h'
_STOE_measurement_total_frame_number 5538
_STOE_measurement_total_run_number 67
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_sv-1419
_database_code_depnum_ccdc_archive 'CCDC 2328391'
loop_
_audit_author_name
_audit_author_address
'Martin Boerner'
;Leipzig University
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H107 Ce3 Co2 N3 O24, C2 H3 N'
_chemical_formula_sum            'C59 H110 Ce3 Co2 N4 O24'
_chemical_formula_weight         1797.72
_chemical_melting_point          ?
# start Validation Reply Form
_vrf_PLAT242_sv-1419             
;
PROBLEM: Low \^a\/E?MainMol\^a\/E? Ueq as Compared to Neighbors of C7 Check 
RESPONSE: This is a result of the larger thermal movement of the free rotating t-Bu groups compared to the pivot C-atom.
;
# end Validation Reply Form
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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.8820(2)
_cell_length_b                   15.2696(2)
_cell_length_c                   19.4127(3)
_cell_angle_alpha                66.8650(10)
_cell_angle_beta                 75.4190(10)
_cell_angle_gamma                79.6030(10)
_cell_volume                     3909.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    66447
_cell_measurement_temperature    180
_cell_measurement_theta_max      71.01
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    17.049
_exptl_absorpt_correction_T_max  0.0369
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 4 15 0.0550
-30 -1 -29 0.0237
-17 3 -30 0.0326
30 -6 -11 0.0480
30 -5 11 0.0254
-2 -9 15 0.0507
-20 -3 -30 0.0275
-29 -13 -30 0.0322
30 18 11 0.0473
2 21 30 0.0503

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63541
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.065
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
 3989 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12503
_reflns_number_total             14579
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         14579
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.040
_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)+(0.0597P)²+5.5298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C58
 1.14 with sigma of 0.02
 C58-N4
 1.137 with sigma of 0.01
 C58-C59
 1.456 with sigma of 0.01
 C59-N4
 2.593 with sigma of 0.02
 N5-C60
 1.14 with sigma of 0.02
 C60-N5
 1.137 with sigma of 0.01
 C60-C61
 1.456 with sigma of 0.01
 C61-N5
 2.593 with sigma of 0.02
 N4-C59
 2.59 with sigma of 0.04
 N5-C61
 2.59 with sigma of 0.04
 C17-C18 \\sim C17-C19 \\sim C17-C20
 with sigma of 0.02
 C17-C18A \\sim C17-C19A \\sim C17-C20A
 with sigma of 0.02
 C18-C19 \\sim C18-C20 \\sim C19-C20
 with sigma of 0.02
 C18A-C19A \\sim C18A-C20A \\sim C19A-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N4 \\sim C58 \\sim C59: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C17 \\sim C18A \\sim C19A \\sim C20A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
N5 \\sim C60 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C31 \\sim C32 \\sim C35 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C7 \\sim C10 \\sim C9 \\sim C8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C58, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C60, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32, C35, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C10, C9, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: N4(0.25) C58(0.25) C59(0.25) H59A(0.25) H59B(0.25) H59C(0.25)
 N5(0.75) C60(0.75) C61(0.75) H61A(0.75) H61B(0.75) H61C(0.75)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C51(H51A,H51B,
 H51C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F)
;
_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
Ce1 Ce 0.75824(2) 0.73222(2) 0.38567(2) 0.03121(7) Uani 1 1 d . . . . .
Co1 Co 0.60390(5) 0.84176(5) 0.28165(4) 0.03258(15) Uani 1 1 d . . . . .
O1 O 0.7335(2) 0.8096(2) 0.26690(18) 0.0331(6) Uani 1 1 d . . . . .
N1 N 0.4662(3) 0.8507(3) 0.3089(2) 0.0368(8) Uani 1 1 d . . . . .
C1 C 0.7381(3) 0.7342(3) 0.5343(3) 0.0381(10) Uani 1 1 d . . . . .
Ce2 Ce 0.75816(2) 0.71594(2) 0.20044(2) 0.03203(7) Uani 1 1 d . . . . .
Co2 Co 0.83523(4) 0.51492(5) 0.37810(4) 0.02954(14) Uani 1 1 d . . . . .
O2 O 0.8236(2) 0.6444(2) 0.30790(18) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.8545(3) 0.3937(3) 0.4664(2) 0.0337(8) Uani 1 1 d . . . . .
C2 C 0.7236(4) 0.7607(4) 0.6049(3) 0.0453(12) Uani 1 1 d . . . . .
Ce3 Ce 0.98412(2) 0.67388(2) 0.26240(2) 0.03205(7) Uani 1 1 d . . . . .
O3 O 0.6694(2) 0.7160(3) 0.5161(2) 0.0453(8) Uani 1 1 d . . . . .
N3 N 1.0293(3) 0.8538(3) 0.2030(2) 0.0404(9) Uani 1 1 d . . . . .
C3 C 0.8080(4) 0.7203(4) 0.6428(3) 0.0539(13) Uani 1 1 d . . . . .
H3A H 0.814478 0.650425 0.659470 0.081 Uiso 1 1 calc R U . . .
H3B H 0.799282 0.738803 0.687191 0.081 Uiso 1 1 calc R U . . .
H3C H 0.864277 0.745819 0.606146 0.081 Uiso 1 1 calc R U . . .
O4 O 0.8180(2) 0.7354(3) 0.4915(2) 0.0439(8) Uani 1 1 d . . . . .
C4 C 0.7139(6) 0.8700(4) 0.5753(4) 0.073(2) Uani 1 1 d . . . . .
H4A H 0.770041 0.894161 0.537646 0.109 Uiso 1 1 calc R U . . .
H4B H 0.706143 0.891372 0.618121 0.109 Uiso 1 1 calc R U . . .
H4C H 0.659359 0.894572 0.551325 0.109 Uiso 1 1 calc R U . . .
O5 O 0.7253(2) 0.8972(2) 0.3728(2) 0.0423(8) Uani 1 1 d . . . . .
C5 C 0.6339(4) 0.7234(5) 0.6604(4) 0.0649(17) Uani 1 1 d . . . . .
H5A H 0.580798 0.751634 0.634975 0.097 Uiso 1 1 calc R U . . .
H5B H 0.625128 0.741055 0.705200 0.097 Uiso 1 1 calc R U . . .
H5C H 0.638302 0.653625 0.676627 0.097 Uiso 1 1 calc R U . . .
O6 O 0.6074(2) 0.9487(2) 0.3092(2) 0.0402(7) Uani 1 1 d . . . . .
C6 C 0.6676(3) 0.9608(3) 0.3401(3) 0.0414(11) Uani 1 1 d . . . . .
O7 O 0.6065(2) 0.9367(2) 0.18109(19) 0.0392(7) Uani 1 1 d . . . . .
C7 C 0.6665(4) 1.0632(3) 0.3367(4) 0.0523(13) Uani 1 1 d . U . . .
O8 O 0.7225(2) 0.8713(2) 0.11159(19) 0.0408(7) Uani 1 1 d . . . . .
C8 C 0.5993(10) 1.0694(6) 0.4076(6) 0.141(5) Uani 1 1 d . U . . .
H8A H 0.537974 1.096926 0.395174 0.211 Uiso 1 1 calc R U . . .
H8B H 0.622336 1.110051 0.426599 0.211 Uiso 1 1 calc R U . . .
H8C H 0.593960 1.005188 0.446964 0.211 Uiso 1 1 calc R U . . .
O9 O 0.6616(2) 0.7018(3) 0.1179(2) 0.0494(8) Uani 1 1 d . . . . .
C9 C 0.6292(9) 1.1353(5) 0.2713(6) 0.131(5) Uani 1 1 d . U . . .
H9A H 0.670662 1.134343 0.223550 0.197 Uiso 1 1 calc R U . . .
H9B H 0.624996 1.198785 0.273805 0.197 Uiso 1 1 calc R U . . .
H9C H 0.566962 1.120650 0.273070 0.197 Uiso 1 1 calc R U . . .
O10 O 0.8129(3) 0.6902(3) 0.0808(2) 0.0554(10) Uani 1 1 d . . . . .
C10 C 0.7588(7) 1.0802(6) 0.3417(9) 0.148(5) Uani 1 1 d . U . . .
H10A H 0.778538 1.029991 0.386717 0.221 Uiso 1 1 calc R U . . .
H10B H 0.754896 1.142651 0.345992 0.221 Uiso 1 1 calc R U . . .
H10C H 0.804211 1.079256 0.295552 0.221 Uiso 1 1 calc R U . . .
O11 O 0.7169(2) 0.5572(2) 0.25395(18) 0.0372(7) Uani 1 1 d . . . . .
C11 C 0.6628(3) 0.9386(3) 0.1196(3) 0.0404(11) Uani 1 1 d . . . . .
O12 O 0.7173(2) 0.4791(2) 0.37882(18) 0.0345(7) Uani 1 1 d . . . . .
C12 C 0.6598(4) 1.0314(4) 0.0493(3) 0.0552(14) Uani 1 1 d . . . . .
O13 O 0.9392(2) 0.5787(2) 0.20156(19) 0.0439(8) Uani 1 1 d . . . . .
C13 C 0.5769(6) 1.0984(6) 0.0603(5) 0.110(4) Uani 1 1 d . . . . .
H13A H 0.520334 1.069294 0.066735 0.165 Uiso 1 1 calc R U . . .
H13B H 0.580687 1.157997 0.015519 0.165 Uiso 1 1 calc R U . . .
H13C H 0.574931 1.112061 0.105977 0.165 Uiso 1 1 calc R U . . .
O14 O 0.8894(2) 0.4536(2) 0.30627(18) 0.0356(7) Uani 1 1 d . . . . .
C14 C 0.6709(10) 1.0081(7) -0.0210(5) 0.133(5) Uani 1 1 d . . . . .
H14A H 0.731101 0.971196 -0.028896 0.200 Uiso 1 1 calc R U . . .
H14B H 0.668231 1.067527 -0.065526 0.200 Uiso 1 1 calc R U . . .
H14C H 0.620481 0.970330 -0.014374 0.200 Uiso 1 1 calc R U . . .
O15 O 1.1202(2) 0.6876(3) 0.1581(2) 0.0485(8) Uani 1 1 d . . . . .
C15 C 0.7466(6) 1.0808(6) 0.0379(6) 0.125(4) Uani 1 1 d . . . . .
H15A H 0.746612 1.090981 0.084666 0.188 Uiso 1 1 calc R U . . .
H15B H 0.745811 1.142532 -0.004659 0.188 Uiso 1 1 calc R U . . .
H15C H 0.802868 1.040283 0.026313 0.188 Uiso 1 1 calc R U . . .
O16 O 1.1135(2) 0.5483(3) 0.2522(2) 0.0496(9) Uani 1 1 d . . . . .
C16 C 0.7316(4) 0.6921(4) 0.0692(3) 0.0492(12) Uani 1 1 d . . . . .
O17 O 0.6025(2) 0.7534(2) 0.38204(19) 0.0368(7) Uani 1 1 d . . . . .
C17 C 0.7197(5) 0.6789(6) -0.0009(4) 0.0737(19) Uani 1 1 d D U . . .
O18 O 0.5998(2) 0.7428(2) 0.24894(19) 0.0362(7) Uani 1 1 d . . . . .
C18 C 0.6291(8) 0.7289(12) -0.0236(7) 0.113(6) Uani 0.745(16) 1 d D U P A 1
H18A H 0.577219 0.703355 0.018646 0.169 Uiso 0.745(16) 1 calc R U P A 1
H18B H 0.622763 0.718354 -0.068733 0.169 Uiso 0.745(16) 1 calc R U P A 1
H18C H 0.628391 0.797610 -0.035592 0.169 Uiso 0.745(16) 1 calc R U P A 1
O19 O 0.9546(2) 0.5431(2) 0.37632(18) 0.0338(6) Uani 1 1 d . . . . .
C19 C 0.7262(15) 0.5732(9) 0.0181(9) 0.159(9) Uani 0.745(16) 1 d D U P A 1
H19A H 0.777832 0.541995 0.044807 0.239 Uiso 0.745(16) 1 calc R U P A 1
H19B H 0.737291 0.560360 -0.029124 0.239 Uiso 0.745(16) 1 calc R U P A 1
H19C H 0.667735 0.548148 0.051092 0.239 Uiso 0.745(16) 1 calc R U P A 1
O20 O 0.7733(2) 0.5696(2) 0.45138(17) 0.0343(6) Uani 1 1 d . . . . .
C20 C 0.7988(8) 0.7220(13) -0.0681(5) 0.126(6) Uani 0.745(16) 1 d D U P A 1
H20A H 0.799479 0.789501 -0.076561 0.189 Uiso 0.745(16) 1 calc R U P A 1
H20B H 0.788882 0.716655 -0.114308 0.189 Uiso 0.745(16) 1 calc R U P A 1
H20C H 0.858568 0.687268 -0.056446 0.189 Uiso 0.745(16) 1 calc R U P A 1
O21 O 0.9068(2) 0.7719(2) 0.16648(19) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.6856(3) 0.4989(3) 0.3190(3) 0.0340(10) Uani 1 1 d . . . . .
O22 O 0.9090(2) 0.7634(2) 0.33645(18) 0.0351(7) Uani 1 1 d . . . . .
C22 C 0.6013(3) 0.4463(3) 0.3298(3) 0.0390(10) Uani 1 1 d . . . . .
O23 O 1.1024(2) 0.6991(2) 0.3083(2) 0.0416(8) Uani 1 1 d . . . . .
C23 C 0.6224(4) 0.3390(3) 0.3725(3) 0.0463(12) Uani 1 1 d . . . . .
H23A H 0.677060 0.314534 0.342669 0.069 Uiso 1 1 calc R U . . .
H23B H 0.568553 0.305386 0.379614 0.069 Uiso 1 1 calc R U . . .
H23C H 0.634899 0.328411 0.422506 0.069 Uiso 1 1 calc R U . . .
O24 O 1.2229(3) 0.7744(3) 0.2986(2) 0.0540(9) Uani 1 1 d . . . . .
C24 C 0.5183(4) 0.4857(4) 0.3781(4) 0.0514(13) Uani 1 1 d . . . . .
H24A H 0.534259 0.477235 0.426501 0.077 Uiso 1 1 calc R U . . .
H24B H 0.463981 0.451087 0.388656 0.077 Uiso 1 1 calc R U . . .
H24C H 0.503658 0.553873 0.350086 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5802(4) 0.4643(4) 0.2518(3) 0.0544(14) Uani 1 1 d . . . . .
H25A H 0.573887 0.533286 0.222732 0.082 Uiso 1 1 calc R U . . .
H25B H 0.521940 0.437399 0.259184 0.082 Uiso 1 1 calc R U . . .
H25C H 0.631278 0.433729 0.223472 0.082 Uiso 1 1 calc R U . . .
C26 C 0.9238(3) 0.4922(3) 0.2352(3) 0.0353(10) Uani 1 1 d . . . . .
C27 C 0.9488(4) 0.4239(4) 0.1912(3) 0.0421(11) Uani 1 1 d . . . . .
C28 C 0.9848(5) 0.4788(4) 0.1075(3) 0.0626(16) Uani 1 1 d . . . . .
H28A H 0.935001 0.525076 0.085736 0.094 Uiso 1 1 calc R U . . .
H28B H 1.004939 0.434116 0.080339 0.094 Uiso 1 1 calc R U . . .
H28C H 1.037672 0.512631 0.101988 0.094 Uiso 1 1 calc R U . . .
C29 C 0.8628(5) 0.3757(6) 0.2019(4) 0.0722(19) Uani 1 1 d . . . . .
H29A H 0.841178 0.339786 0.256457 0.108 Uiso 1 1 calc R U . . .
H29B H 0.878264 0.331874 0.174060 0.108 Uiso 1 1 calc R U . . .
H29C H 0.813352 0.424401 0.182242 0.108 Uiso 1 1 calc R U . . .
C30 C 1.0250(5) 0.3489(4) 0.2245(3) 0.0607(16) Uani 1 1 d . . . . .
H30A H 1.079322 0.380610 0.219299 0.091 Uiso 1 1 calc R U . . .
H30B H 1.043160 0.304766 0.196832 0.091 Uiso 1 1 calc R U . . .
H30C H 1.001371 0.313131 0.278683 0.091 Uiso 1 1 calc R U . . .
C31 C 1.1602(4) 0.6076(4) 0.1945(3) 0.0522(13) Uani 1 1 d . U . . .
C32 C 1.2648(5) 0.5835(5) 0.1731(5) 0.082(2) Uani 1 1 d . U . . .
C33 C 1.2819(5) 0.4911(6) 0.1605(5) 0.085(2) Uani 1 1 d . U . . .
H33A H 1.250697 0.441547 0.205841 0.127 Uiso 1 1 calc R U . . .
H33B H 1.349107 0.472308 0.151413 0.127 Uiso 1 1 calc R U . . .
H33C H 1.257216 0.498717 0.116022 0.127 Uiso 1 1 calc R U . . .
C34 C 1.3074(5) 0.5617(7) 0.2475(7) 0.112(3) Uani 1 1 d . U . . .
H34A H 1.295642 0.618747 0.261015 0.167 Uiso 1 1 calc R U . . .
H34B H 1.374745 0.544602 0.236225 0.167 Uiso 1 1 calc R U . . .
H34C H 1.277693 0.508525 0.290308 0.167 Uiso 1 1 calc R U . . .
C35 C 1.3114(6) 0.6649(7) 0.1167(9) 0.193(7) Uani 1 1 d . U . . .
H35A H 1.300913 0.675185 0.066145 0.290 Uiso 1 1 calc R U . . .
H35B H 1.378472 0.652807 0.116346 0.290 Uiso 1 1 calc R U . . .
H35C H 1.286559 0.721830 0.129400 0.290 Uiso 1 1 calc R U . . .
C36 C 0.4460(3) 0.8273(4) 0.3931(3) 0.0453(12) Uani 1 1 d . . . . .
H36A H 0.380971 0.810493 0.415117 0.054 Uiso 1 1 calc R U . . .
H36B H 0.453362 0.883451 0.403991 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5135(3) 0.7430(4) 0.4293(3) 0.0492(13) Uani 1 1 d . . . . .
H37A H 0.516273 0.740784 0.480335 0.059 Uiso 1 1 calc R U . . .
H37B H 0.491314 0.682350 0.435708 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4380(3) 0.7734(4) 0.2903(3) 0.0453(12) Uani 1 1 d . . . . .
H38A H 0.377376 0.793909 0.273790 0.054 Uiso 1 1 calc R U . . .
H38B H 0.431390 0.713885 0.336163 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5128(3) 0.7555(4) 0.2267(3) 0.0445(11) Uani 1 1 d . . . . .
H39A H 0.502463 0.697652 0.219572 0.053 Uiso 1 1 calc R U . . .
H39B H 0.511728 0.810696 0.178002 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4194(3) 0.9459(3) 0.2684(3) 0.0400(10) Uani 1 1 d . . . . .
H40A H 0.427855 0.954511 0.213942 0.048 Uiso 1 1 calc R U . . .
H40B H 0.451162 0.996170 0.270462 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3154(3) 0.9612(4) 0.2999(3) 0.0453(12) Uani 1 1 d . . . . .
H41A H 0.284522 0.905007 0.307343 0.054 Uiso 1 1 calc R U . . .
H41B H 0.306702 0.966803 0.350314 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2701(4) 1.0508(4) 0.2463(4) 0.0608(15) Uani 1 1 d . . . . .
H42A H 0.278185 1.044630 0.196101 0.073 Uiso 1 1 calc R U . . .
H42B H 0.301854 1.106690 0.238161 0.073 Uiso 1 1 calc R U . . .
C43 C 0.1665(4) 1.0679(5) 0.2775(4) 0.0683(18) Uani 1 1 d . . . . .
H43A H 0.140350 1.126749 0.241684 0.103 Uiso 1 1 calc R U . . .
H43B H 0.158105 1.074283 0.327093 0.103 Uiso 1 1 calc R U . . .
H43C H 0.134324 1.013820 0.283806 0.103 Uiso 1 1 calc R U . . .
C44 C 0.9461(3) 0.3981(3) 0.4836(3) 0.0381(10) Uani 1 1 d . . . . .
H44A H 0.936299 0.429990 0.520910 0.046 Uiso 1 1 calc R U . . .
H44B H 0.976289 0.332778 0.505714 0.046 Uiso 1 1 calc R U . . .
C45 C 1.0065(3) 0.4538(3) 0.4100(3) 0.0367(10) Uani 1 1 d . . . . .
H45A H 1.064718 0.465055 0.419773 0.044 Uiso 1 1 calc R U . . .
H45B H 1.023014 0.417797 0.375113 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7742(3) 0.4013(3) 0.5290(3) 0.0378(10) Uani 1 1 d . . . . .
H46A H 0.786750 0.355262 0.579084 0.045 Uiso 1 1 calc R U . . .
H46B H 0.716691 0.385863 0.521063 0.045 Uiso 1 1 calc R U . . .
C47 C 0.7613(3) 0.5029(3) 0.5284(3) 0.0380(10) Uani 1 1 d . . . . .
H47A H 0.698113 0.515334 0.556736 0.046 Uiso 1 1 calc R U . . .
H47B H 0.807436 0.510608 0.554026 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8551(4) 0.3053(3) 0.4506(3) 0.0389(10) Uani 1 1 d . . . . .
H48A H 0.910019 0.302513 0.410035 0.047 Uiso 1 1 calc R U . . .
H48B H 0.798798 0.310971 0.430240 0.047 Uiso 1 1 calc R U . . .
C49 C 0.8576(4) 0.2105(4) 0.5189(3) 0.0504(13) Uani 1 1 d . . . . .
H49A H 0.914606 0.202587 0.539080 0.061 Uiso 1 1 calc R U . . .
H49B H 0.802940 0.211831 0.560073 0.061 Uiso 1 1 calc R U . . .
C50 C 0.8567(5) 0.1260(4) 0.4957(4) 0.0576(14) Uani 1 1 d . . . . .
H50A H 0.854114 0.067057 0.542042 0.069 Uiso 1 1 calc R U . . .
H50B H 0.798576 0.134584 0.476781 0.069 Uiso 1 1 calc R U . . .
C51 C 0.9371(6) 0.1110(5) 0.4362(5) 0.084(2) Uani 1 1 d . . . . .
H51A H 0.935242 0.164468 0.387427 0.126 Uiso 1 1 calc R U . . .
H51B H 0.933138 0.051152 0.430058 0.126 Uiso 1 1 calc R U . . .
H51C H 0.995605 0.107518 0.451957 0.126 Uiso 1 1 calc R U . . .
C52 C 1.0154(4) 0.8921(4) 0.1230(3) 0.0450(12) Uani 1 1 d . . . . .
H52A H 1.065164 0.862889 0.091827 0.054 Uiso 1 1 calc R U . . .
H52B H 1.019125 0.962172 0.100872 0.054 Uiso 1 1 calc R U . . .
C53 C 0.9214(3) 0.8700(4) 0.1212(3) 0.0445(11) Uani 1 1 d . . . . .
H53A H 0.871835 0.911821 0.140992 0.053 Uiso 1 1 calc R U . . .
H53B H 0.917669 0.883371 0.067706 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9682(4) 0.9083(3) 0.2481(3) 0.0431(11) Uani 1 1 d . . . . .
H54A H 0.909260 0.932440 0.229117 0.052 Uiso 1 1 calc R U . . .
H54B H 0.999213 0.963991 0.241528 0.052 Uiso 1 1 calc R U . . .
C55 C 0.9472(3) 0.8462(3) 0.3314(3) 0.0404(11) Uani 1 1 d . . . . .
H55A H 1.004807 0.827047 0.352440 0.048 Uiso 1 1 calc R U . . .
H55B H 0.901693 0.881121 0.360677 0.048 Uiso 1 1 calc R U . . .
C56 C 1.1283(3) 0.8506(4) 0.2052(3) 0.0444(11) Uani 1 1 d . . . . .
H56A H 1.140392 0.912554 0.204799 0.053 Uiso 1 1 calc R U . . .
H56B H 1.168024 0.841116 0.159023 0.053 Uiso 1 1 calc R U . . .
C57 C 1.1545(3) 0.7699(4) 0.2766(3) 0.0399(11) Uani 1 1 d . . . . .
N4 N 0.724(2) 1.324(3) 0.086(2) 0.122(11) Uani 0.25 1 d D U P . .
C58 C 0.646(2) 1.337(2) 0.0922(19) 0.092(9) Uani 0.25 1 d D U P . .
C59 C 0.545(2) 1.342(2) 0.1123(19) 0.096(9) Uani 0.25 1 d D U P . .
H59A H 0.518766 1.397950 0.074365 0.145 Uiso 0.25 1 calc R U P . .
H59B H 0.523986 1.346429 0.162891 0.145 Uiso 0.25 1 calc R U P . .
H59C H 0.524283 1.283788 0.113310 0.145 Uiso 0.25 1 calc R U P . .
N5 N 1.0389(6) 0.7244(6) 0.0006(4) 0.081(2) Uani 0.75 1 d D U P . .
C60 C 1.0486(13) 0.7936(7) -0.0555(6) 0.131(6) Uani 0.75 1 d D U P . .
C61 C 1.043(2) 0.8691(10) -0.1241(8) 0.269(15) Uani 0.75 1 d D U P . .
H61A H 1.064563 0.845793 -0.166381 0.403 Uiso 0.75 1 calc R U P . .
H61B H 1.083286 0.917620 -0.130781 0.403 Uiso 0.75 1 calc R U P . .
H61C H 0.978800 0.897444 -0.123517 0.403 Uiso 0.75 1 calc R U P . .
C18A C 0.709(3) 0.769(3) -0.069(2) 0.154(19) Uani 0.255(16) 1 d D U P A 2
H18D H 0.654469 0.809695 -0.054324 0.232 Uiso 0.255(16) 1 calc R U P A 2
H18E H 0.699969 0.752663 -0.110362 0.232 Uiso 0.255(16) 1 calc R U P A 2
H18F H 0.764881 0.802886 -0.085154 0.232 Uiso 0.255(16) 1 calc R U P A 2
C19A C 0.631(2) 0.629(3) 0.022(2) 0.116(13) Uani 0.255(16) 1 d D U P A 2
H19D H 0.642332 0.561553 0.053776 0.174 Uiso 0.255(16) 1 calc R U P A 2
H19E H 0.611057 0.633613 -0.023796 0.174 Uiso 0.255(16) 1 calc R U P A 2
H19F H 0.581121 0.659915 0.051430 0.174 Uiso 0.255(16) 1 calc R U P A 2
C20A C 0.799(3) 0.614(3) -0.024(2) 0.114(13) Uani 0.255(16) 1 d D U P A 2
H20D H 0.857951 0.633944 -0.024922 0.172 Uiso 0.255(16) 1 calc R U P A 2
H20E H 0.797696 0.616110 -0.075052 0.172 Uiso 0.255(16) 1 calc R U P A 2
H20F H 0.792299 0.547985 0.012737 0.172 Uiso 0.255(16) 1 calc R 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
Ce1 Co1 3.2319(7) . ?
Ce1 O1 2.231(3) . ?
Ce1 C1 2.837(5) . ?
Ce1 Ce2 3.7008(4) . ?
Ce1 Co2 3.3570(7) . ?
Ce1 O2 2.325(3) . ?
Ce1 O3 2.482(3) . ?
Ce1 O4 2.454(3) . ?
Ce1 O5 2.402(3) . ?
Ce1 O17 2.296(3) . ?
Ce1 O20 2.301(3) . ?
Ce1 O22 2.264(3) . ?
Co1 O1 1.880(3) . ?
Co1 N1 1.976(4) . ?
Co1 Ce2 3.2269(7) . ?
Co1 O6 1.920(3) . ?
Co1 O7 1.916(3) . ?
Co1 O17 1.882(3) . ?
Co1 O18 1.870(3) . ?
O1 Ce2 2.206(3) . ?
N1 C36 1.492(7) . ?
N1 C38 1.513(6) . ?
N1 C40 1.493(6) . ?
C1 C2 1.530(7) . ?
C1 O3 1.269(6) . ?
C1 O4 1.266(6) . ?
Ce2 O2 2.311(3) . ?
Ce2 Ce3 3.7172(3) . ?
Ce2 O8 2.382(3) . ?
Ce2 O9 2.494(4) . ?
Ce2 O10 2.421(4) . ?
Ce2 O11 2.360(3) . ?
Ce2 C16 2.841(6) . ?
Ce2 O18 2.334(3) . ?
Ce2 O21 2.359(3) . ?
Co2 O2 1.916(3) . ?
Co2 N2 2.002(4) . ?
Co2 Ce3 3.3162(7) . ?
Co2 O12 1.925(3) . ?
Co2 O14 1.913(3) . ?
Co2 O19 1.891(3) . ?
Co2 O20 1.888(3) . ?
O2 Ce3 2.388(3) . ?
N2 C44 1.502(6) . ?
N2 C46 1.500(6) . ?
N2 C48 1.495(6) . ?
C2 C3 1.526(7) . ?
C2 C4 1.529(8) . ?
C2 C5 1.528(8) . ?
Ce3 N3 2.668(4) . ?
Ce3 O13 2.459(3) . ?
Ce3 O15 2.449(4) . ?
Ce3 O16 2.490(4) . ?
Ce3 O19 2.330(3) . ?
Ce3 O21 2.302(3) . ?
Ce3 O22 2.317(3) . ?
Ce3 O23 2.312(3) . ?
Ce3 C31 2.825(6) . ?
N3 C52 1.485(6) . ?
N3 C54 1.477(6) . ?
N3 C56 1.477(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C6 1.254(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.271(6) . ?
C6 C7 1.536(7) . ?
O7 C11 1.267(6) . ?
C7 C8 1.509(11) . ?
C7 C9 1.473(9) . ?
C7 C10 1.476(10) . ?
O8 C11 1.264(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C16 1.249(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O10 C16 1.279(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O11 C21 1.255(6) . ?
C11 C12 1.536(7) . ?
O12 C21 1.269(6) . ?
C12 C13 1.482(9) . ?
C12 C14 1.505(11) . ?
C12 C15 1.537(10) . ?
O13 C26 1.257(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O14 C26 1.276(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O15 C31 1.273(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O16 C31 1.262(7) . ?
C16 C17 1.506(8) . ?
O17 C37 1.404(6) . ?
C17 C18 1.502(11) . ?
C17 C19 1.498(12) . ?
C17 C20 1.535(11) . ?
C17 C18A 1.50(3) . ?
C17 C19A 1.53(3) . ?
C17 C20A 1.50(2) . ?
O18 C39 1.422(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O19 C45 1.434(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O20 C47 1.428(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O21 C53 1.433(6) . ?
C21 C22 1.537(6) . ?
O22 C55 1.436(5) . ?
C22 C23 1.532(6) . ?
C22 C24 1.536(7) . ?
C22 C25 1.534(7) . ?
O23 C57 1.298(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O24 C57 1.222(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.535(6) . ?
C27 C28 1.511(8) . ?
C27 C29 1.521(8) . ?
C27 C30 1.528(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.523(8) . ?
C32 C33 1.492(11) . ?
C32 C34 1.613(13) . ?
C32 C35 1.443(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.525(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.521(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.524(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.498(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.524(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.533(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.529(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.495(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.532(7) . ?
N4 C58 1.137(8) . ?
C58 C59 1.446(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N5 C60 1.182(7) . ?
C60 C61 1.386(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 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
Co1 Ce1 Ce2 54.977(14) . . ?
Co1 Ce1 Co2 112.350(18) . . ?
O1 Ce1 Co1 34.48(8) . . ?
O1 Ce1 C1 147.80(12) . . ?
O1 Ce1 Ce2 33.25(8) . . ?
O1 Ce1 Co2 99.62(8) . . ?
O1 Ce1 O2 68.22(11) . . ?
O1 Ce1 O3 135.90(11) . . ?
O1 Ce1 O4 147.45(11) . . ?
O1 Ce1 O5 75.18(11) . . ?
O1 Ce1 O17 68.15(11) . . ?
O1 Ce1 O20 127.86(11) . . ?
O1 Ce1 O22 86.62(11) . . ?
C1 Ce1 Co1 121.83(9) . . ?
C1 Ce1 Ce2 173.17(10) . . ?
C1 Ce1 Co2 112.22(9) . . ?
Co2 Ce1 Ce2 66.443(13) . . ?
O2 Ce1 Co1 90.99(8) . . ?
O2 Ce1 C1 143.89(12) . . ?
O2 Ce1 Ce2 36.91(7) . . ?
O2 Ce1 Co2 33.60(7) . . ?
O2 Ce1 O3 142.29(11) . . ?
O2 Ce1 O4 127.24(11) . . ?
O2 Ce1 O5 138.06(11) . . ?
O3 Ce1 Co1 102.35(8) . . ?
O3 Ce1 C1 26.56(13) . . ?
O3 Ce1 Ce2 146.76(8) . . ?
O3 Ce1 Co2 109.88(8) . . ?
O4 Ce1 Co1 141.26(8) . . ?
O4 Ce1 C1 26.44(12) . . ?
O4 Ce1 Ce2 159.58(8) . . ?
O4 Ce1 Co2 104.68(8) . . ?
O4 Ce1 O3 52.70(11) . . ?
O5 Ce1 Co1 68.20(8) . . ?
O5 Ce1 C1 74.01(12) . . ?
O5 Ce1 Ce2 108.32(9) . . ?
O5 Ce1 Co2 170.04(9) . . ?
O5 Ce1 O3 79.24(12) . . ?
O5 Ce1 O4 77.35(12) . . ?
O17 Ce1 Co1 34.89(8) . . ?
O17 Ce1 C1 97.43(13) . . ?
O17 Ce1 Ce2 76.89(8) . . ?
O17 Ce1 Co2 106.00(8) . . ?
O17 Ce1 O2 103.60(11) . . ?
O17 Ce1 O3 72.56(12) . . ?
O17 Ce1 O4 123.51(11) . . ?
O17 Ce1 O5 80.20(11) . . ?
O17 Ce1 O20 99.58(11) . . ?
O20 Ce1 Co1 124.30(8) . . ?
O20 Ce1 C1 81.71(12) . . ?
O20 Ce1 Ce2 95.39(8) . . ?
O20 Ce1 Co2 32.72(7) . . ?
O20 Ce1 O2 66.19(10) . . ?
O20 Ce1 O3 77.32(11) . . ?
O20 Ce1 O4 82.63(11) . . ?
O20 Ce1 O5 155.43(11) . . ?
O22 Ce1 Co1 118.96(8) . . ?
O22 Ce1 C1 100.74(13) . . ?
O22 Ce1 Ce2 85.88(8) . . ?
O22 Ce1 Co2 84.37(8) . . ?
O22 Ce1 O2 71.60(11) . . ?
O22 Ce1 O3 127.28(11) . . ?
O22 Ce1 O4 74.71(11) . . ?
O22 Ce1 O5 86.81(11) . . ?
O22 Ce1 O17 153.80(11) . . ?
O22 Ce1 O20 101.58(11) . . ?
O1 Co1 Ce1 42.19(10) . . ?
O1 Co1 N1 169.55(15) . . ?
O1 Co1 Ce2 41.54(9) . . ?
O1 Co1 O6 95.12(13) . . ?
O1 Co1 O7 95.03(13) . . ?
O1 Co1 O17 84.79(13) . . ?
N1 Co1 Ce1 130.71(12) . . ?
N1 Co1 Ce2 133.59(11) . . ?
Ce2 Co1 Ce1 69.919(15) . . ?
O6 Co1 Ce1 86.22(10) . . ?
O6 Co1 N1 91.59(15) . . ?
O6 Co1 Ce2 134.32(10) . . ?
O7 Co1 Ce1 134.82(10) . . ?
O7 Co1 N1 93.62(15) . . ?
O7 Co1 Ce2 86.30(10) . . ?
O7 Co1 O6 84.02(15) . . ?
O17 Co1 Ce1 44.25(9) . . ?
O17 Co1 N1 86.87(15) . . ?
O17 Co1 Ce2 95.48(10) . . ?
O17 Co1 O6 93.04(15) . . ?
O17 Co1 O7 177.03(14) . . ?
O18 Co1 Ce1 96.50(10) . . ?
O18 Co1 O1 85.54(13) . . ?
O18 Co1 N1 88.25(15) . . ?
O18 Co1 Ce2 45.49(9) . . ?
O18 Co1 O6 176.54(15) . . ?
O18 Co1 O7 92.54(14) . . ?
O18 Co1 O17 90.40(14) . . ?
Co1 O1 Ce1 103.32(14) . . ?
Co1 O1 Ce2 104.04(13) . . ?
Ce2 O1 Ce1 113.06(12) . . ?
C36 N1 Co1 103.5(3) . . ?
C36 N1 C38 110.9(4) . . ?
C36 N1 C40 111.4(4) . . ?
C38 N1 Co1 105.5(3) . . ?
C40 N1 Co1 114.6(3) . . ?
C40 N1 C38 110.6(4) . . ?
C2 C1 Ce1 166.5(3) . . ?
O3 C1 Ce1 60.9(3) . . ?
O3 C1 C2 120.2(4) . . ?
O4 C1 Ce1 59.7(3) . . ?
O4 C1 C2 120.0(4) . . ?
O4 C1 O3 119.6(4) . . ?
Ce1 Ce2 Ce3 61.449(7) . . ?
Co1 Ce2 Ce1 55.105(14) . . ?
Co1 Ce2 Ce3 111.909(15) . . ?
O1 Ce2 Ce1 33.68(8) . . ?
O1 Ce2 Co1 34.43(8) . . ?
O1 Ce2 O2 68.87(11) . . ?
O1 Ce2 Ce3 78.44(8) . . ?
O1 Ce2 O8 75.82(11) . . ?
O1 Ce2 O9 129.97(11) . . ?
O1 Ce2 O10 150.46(13) . . ?
O1 Ce2 O11 123.06(11) . . ?
O1 Ce2 C16 146.92(13) . . ?
O1 Ce2 O18 68.16(11) . . ?
O1 Ce2 O21 79.85(11) . . ?
O2 Ce2 Ce1 37.17(7) . . ?
O2 Ce2 Co1 91.36(8) . . ?
O2 Ce2 Ce3 38.45(7) . . ?
O2 Ce2 O8 139.75(11) . . ?
O2 Ce2 O9 148.17(12) . . ?
O2 Ce2 O10 126.36(12) . . ?
O2 Ce2 O11 74.99(10) . . ?
O2 Ce2 C16 144.21(13) . . ?
O2 Ce2 O18 104.14(11) . . ?
O2 Ce2 O21 73.55(11) . . ?
O8 Ce2 Ce1 109.44(8) . . ?
O8 Ce2 Co1 68.30(8) . . ?
O8 Ce2 Ce3 116.46(8) . . ?
O8 Ce2 O9 71.23(12) . . ?
O8 Ce2 O10 79.15(13) . . ?
O8 Ce2 C16 72.89(14) . . ?
O9 Ce2 Ce1 145.92(8) . . ?
O9 Ce2 Co1 97.42(8) . . ?
O9 Ce2 Ce3 150.55(8) . . ?
O9 Ce2 C16 26.04(14) . . ?
O10 Ce2 Ce1 160.71(9) . . ?
O10 Ce2 Co1 142.21(9) . . ?
O10 Ce2 Ce3 99.29(9) . . ?
O10 Ce2 O9 52.66(12) . . ?
O10 Ce2 C16 26.64(14) . . ?
O11 Ce2 Ce1 95.09(8) . . ?
O11 Ce2 Co1 108.22(8) . . ?
O11 Ce2 Ce3 98.99(8) . . ?
O11 Ce2 O8 143.32(11) . . ?
O11 Ce2 O9 73.21(12) . . ?
O11 Ce2 O10 86.47(13) . . ?
O11 Ce2 C16 79.17(14) . . ?
C16 Ce2 Ce1 171.33(12) . . ?
C16 Ce2 Co1 120.33(11) . . ?
C16 Ce2 Ce3 125.57(11) . . ?
O18 Ce2 Ce1 77.17(8) . . ?
O18 Ce2 Co1 34.83(8) . . ?
O18 Ce2 Ce3 138.47(8) . . ?
O18 Ce2 O8 79.12(11) . . ?
O18 Ce2 O9 69.43(11) . . ?
O18 Ce2 O10 121.95(12) . . ?
O18 Ce2 O11 80.36(11) . . ?
O18 Ce2 C16 95.35(14) . . ?
O18 Ce2 O21 145.89(11) . . ?
O21 Ce2 Ce1 82.83(8) . . ?
O21 Ce2 Co1 111.37(8) . . ?
O21 Ce2 Ce3 36.57(8) . . ?
O21 Ce2 O8 81.93(11) . . ?
O21 Ce2 O9 129.59(12) . . ?
O21 Ce2 O10 81.34(13) . . ?
O21 Ce2 O11 129.20(11) . . ?
O21 Ce2 C16 105.82(14) . . ?
O2 Co2 Ce1 42.17(9) . . ?
O2 Co2 N2 166.74(15) . . ?
O2 Co2 Ce3 45.13(9) . . ?
O2 Co2 O12 97.80(13) . . ?
N2 Co2 Ce1 126.75(11) . . ?
N2 Co2 Ce3 129.89(11) . . ?
Ce3 Co2 Ce1 69.210(14) . . ?
O12 Co2 Ce1 97.30(9) . . ?
O12 Co2 N2 90.66(14) . . ?
O12 Co2 Ce3 137.91(9) . . ?
O14 Co2 Ce1 141.13(10) . . ?
O14 Co2 O2 98.97(13) . . ?
O14 Co2 N2 91.66(14) . . ?
O14 Co2 Ce3 81.97(9) . . ?
O14 Co2 O12 86.76(13) . . ?
O19 Co2 Ce1 86.25(9) . . ?
O19 Co2 O2 84.54(13) . . ?
O19 Co2 N2 87.53(14) . . ?
O19 Co2 Ce3 43.19(9) . . ?
O19 Co2 O12 176.43(13) . . ?
O19 Co2 O14 90.20(14) . . ?
O20 Co2 Ce1 41.20(9) . . ?
O20 Co2 O2 83.20(13) . . ?
O20 Co2 N2 86.80(14) . . ?
O20 Co2 Ce3 102.40(10) . . ?
O20 Co2 O12 88.85(13) . . ?
O20 Co2 O14 175.33(14) . . ?
O20 Co2 O19 94.13(14) . . ?
Ce1 O2 Ce3 107.05(12) . . ?
Ce2 O2 Ce1 105.92(11) . . ?
Ce2 O2 Ce3 104.55(12) . . ?
Co2 O2 Ce1 104.23(14) . . ?
Co2 O2 Ce2 132.80(15) . . ?
Co2 O2 Ce3 100.21(12) . . ?
C44 N2 Co2 105.5(3) . . ?
C46 N2 Co2 103.4(3) . . ?
C46 N2 C44 111.8(4) . . ?
C48 N2 Co2 113.6(3) . . ?
C48 N2 C44 111.0(3) . . ?
C48 N2 C46 111.2(3) . . ?
C3 C2 C1 109.6(4) . . ?
C3 C2 C4 110.7(5) . . ?
C3 C2 C5 111.2(5) . . ?
C4 C2 C1 105.7(4) . . ?
C5 C2 C1 110.2(5) . . ?
C5 C2 C4 109.4(5) . . ?
Co2 Ce3 Ce2 66.629(13) . . ?
O2 Ce3 Ce2 37.01(7) . . ?
O2 Ce3 Co2 34.66(7) . . ?
O2 Ce3 N3 119.12(11) . . ?
O2 Ce3 O13 68.48(11) . . ?
O2 Ce3 O15 146.48(12) . . ?
O2 Ce3 O16 123.99(11) . . ?
O2 Ce3 C31 144.42(13) . . ?
N3 Ce3 Ce2 98.79(9) . . ?
N3 Ce3 Co2 149.13(9) . . ?
N3 Ce3 C31 92.08(14) . . ?
O13 Ce3 Ce2 55.86(9) . . ?
O13 Ce3 Co2 65.72(8) . . ?
O13 Ce3 N3 129.92(12) . . ?
O13 Ce3 O16 71.69(13) . . ?
O13 Ce3 C31 78.57(15) . . ?
O15 Ce3 Ce2 113.57(9) . . ?
O15 Ce3 Co2 138.94(9) . . ?
O15 Ce3 N3 71.34(12) . . ?
O15 Ce3 O13 80.70(12) . . ?
O15 Ce3 O16 52.68(12) . . ?
O15 Ce3 C31 26.73(14) . . ?
O16 Ce3 Ce2 127.55(9) . . ?
O16 Ce3 Co2 93.04(8) . . ?
O16 Ce3 N3 116.48(12) . . ?
O16 Ce3 C31 26.53(14) . . ?
O19 Ce3 Ce2 100.27(7) . . ?
O19 Ce3 Co2 33.75(7) . . ?
O19 Ce3 O2 65.75(10) . . ?
O19 Ce3 N3 143.52(12) . . ?
O19 Ce3 O13 86.38(11) . . ?
O19 Ce3 O15 126.69(11) . . ?
O19 Ce3 O16 74.11(11) . . ?
O19 Ce3 C31 100.03(14) . . ?
O21 Ce3 Ce2 37.63(8) . . ?
O21 Ce3 Co2 104.23(8) . . ?
O21 Ce3 O2 73.18(11) . . ?
O21 Ce3 N3 66.72(12) . . ?
O21 Ce3 O13 69.97(11) . . ?
O21 Ce3 O15 84.39(12) . . ?
O21 Ce3 O16 125.85(12) . . ?
O21 Ce3 O19 137.90(11) . . ?
O21 Ce3 O22 89.77(11) . . ?
O21 Ce3 O23 131.88(11) . . ?
O21 Ce3 C31 108.28(15) . . ?
O22 Ce3 Ce2 84.77(8) . . ?
O22 Ce3 Co2 84.55(7) . . ?
O22 Ce3 O2 69.57(10) . . ?
O22 Ce3 N3 66.54(12) . . ?
O22 Ce3 O13 137.10(11) . . ?
O22 Ce3 O15 136.19(11) . . ?
O22 Ce3 O16 143.44(12) . . ?
O22 Ce3 O19 84.56(11) . . ?
O22 Ce3 C31 144.32(14) . . ?
O23 Ce3 Ce2 158.89(9) . . ?
O23 Ce3 Co2 119.47(8) . . ?
O23 Ce3 O2 137.47(11) . . ?
O23 Ce3 N3 65.45(12) . . ?
O23 Ce3 O13 145.00(12) . . ?
O23 Ce3 O15 75.97(13) . . ?
O23 Ce3 O16 73.44(12) . . ?
O23 Ce3 O19 87.02(11) . . ?
O23 Ce3 O22 76.16(11) . . ?
O23 Ce3 C31 68.84(15) . . ?
C31 Ce3 Ce2 128.18(13) . . ?
C31 Ce3 Co2 118.50(11) . . ?
C1 O3 Ce1 92.5(3) . . ?
C52 N3 Ce3 105.9(3) . . ?
C54 N3 Ce3 109.2(3) . . ?
C54 N3 C52 111.6(4) . . ?
C56 N3 Ce3 107.4(3) . . ?
C56 N3 C52 110.9(4) . . ?
C56 N3 C54 111.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 O4 Ce1 93.9(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 O5 Ce1 130.6(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Co1 127.6(3) . . ?
O5 C6 O6 125.8(4) . . ?
O5 C6 C7 119.0(4) . . ?
O6 C6 C7 115.3(4) . . ?
C11 O7 Co1 128.1(3) . . ?
C8 C7 C6 106.2(5) . . ?
C9 C7 C6 112.3(5) . . ?
C9 C7 C8 106.2(8) . . ?
C9 C7 C10 114.3(8) . . ?
C10 C7 C6 110.5(5) . . ?
C10 C7 C8 106.8(9) . . ?
C11 O8 Ce2 131.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 O9 Ce2 92.7(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 O10 Ce2 95.3(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 O11 Ce2 137.2(3) . . ?
O7 C11 C12 117.3(5) . . ?
O8 C11 O7 125.5(4) . . ?
O8 C11 C12 117.2(5) . . ?
C21 O12 Co2 123.8(3) . . ?
C13 C12 C11 112.7(5) . . ?
C13 C12 C14 113.6(7) . . ?
C13 C12 C15 107.6(7) . . ?
C14 C12 C11 109.9(6) . . ?
C14 C12 C15 106.1(8) . . ?
C15 C12 C11 106.5(5) . . ?
C26 O13 Ce3 123.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 O14 Co2 128.1(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 O15 Ce3 93.3(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C31 O16 Ce3 91.7(3) . . ?
O9 C16 Ce2 61.3(3) . . ?
O9 C16 O10 119.3(5) . . ?
O9 C16 C17 119.9(5) . . ?
O10 C16 Ce2 58.1(3) . . ?
O10 C16 C17 120.8(5) . . ?
C17 C16 Ce2 178.8(4) . . ?
Co1 O17 Ce1 100.86(13) . . ?
C37 O17 Ce1 142.4(3) . . ?
C37 O17 Co1 114.3(3) . . ?
C16 C17 C20 109.6(7) . . ?
C16 C17 C19A 106.6(14) . . ?
C18 C17 C16 111.2(6) . . ?
C18 C17 C20 107.7(7) . . ?
C19 C17 C16 106.4(7) . . ?
C19 C17 C18 112.6(8) . . ?
C19 C17 C20 109.3(8) . . ?
C18A C17 C16 116(2) . . ?
C18A C17 C19A 107.0(15) . . ?
C20A C17 C16 110.2(17) . . ?
C20A C17 C18A 109.4(15) . . ?
C20A C17 C19A 107.4(14) . . ?
Co1 O18 Ce2 99.68(13) . . ?
C39 O18 Co1 108.3(3) . . ?
C39 O18 Ce2 138.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Co2 O19 Ce3 103.05(13) . . ?
C45 O19 Co2 107.1(2) . . ?
C45 O19 Ce3 134.0(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Co2 O20 Ce1 106.08(13) . . ?
C47 O20 Ce1 139.3(3) . . ?
C47 O20 Co2 113.9(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ce3 O21 Ce2 105.80(12) . . ?
C53 O21 Ce2 121.4(3) . . ?
C53 O21 Ce3 125.6(3) . . ?
O11 C21 O12 125.5(4) . . ?
O11 C21 C22 119.1(4) . . ?
O12 C21 C22 115.4(4) . . ?
Ce1 O22 Ce3 111.64(12) . . ?
C55 O22 Ce1 124.6(3) . . ?
C55 O22 Ce3 121.4(3) . . ?
C23 C22 C21 109.4(4) . . ?
C23 C22 C24 109.6(4) . . ?
C23 C22 C25 110.3(4) . . ?
C24 C22 C21 107.2(4) . . ?
C25 C22 C21 109.9(4) . . ?
C25 C22 C24 110.4(4) . . ?
C57 O23 Ce3 127.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 C26 O14 124.7(4) . . ?
O13 C26 C27 120.4(4) . . ?
O14 C26 C27 114.9(4) . . ?
C28 C27 C26 109.9(4) . . ?
C28 C27 C29 110.8(5) . . ?
C28 C27 C30 109.6(5) . . ?
C29 C27 C26 109.0(4) . . ?
C29 C27 C30 109.8(5) . . ?
C30 C27 C26 107.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O15 C31 Ce3 60.0(3) . . ?
O15 C31 C32 121.5(5) . . ?
O16 C31 Ce3 61.8(3) . . ?
O16 C31 O15 119.7(5) . . ?
O16 C31 C32 118.7(5) . . ?
C32 C31 Ce3 162.6(5) . . ?
C31 C32 C34 107.0(6) . . ?
C33 C32 C31 109.2(6) . . ?
C33 C32 C34 104.8(6) . . ?
C35 C32 C31 112.3(6) . . ?
C35 C32 C33 119.3(9) . . ?
C35 C32 C34 103.1(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.9 . . ?
N1 C36 H36B 109.9 . . ?
N1 C36 C37 109.1(4) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
O17 C37 C36 109.4(4) . . ?
O17 C37 H37A 109.8 . . ?
O17 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
N1 C38 H38A 110.0 . . ?
N1 C38 H38B 110.0 . . ?
N1 C38 C39 108.4(4) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
O18 C39 C38 106.8(4) . . ?
O18 C39 H39A 110.4 . . ?
O18 C39 H39B 110.4 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
N1 C40 H40A 108.4 . . ?
N1 C40 H40B 108.4 . . ?
N1 C40 C41 115.5(4) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.5(5) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C41 C42 C43 112.2(5) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 H44A 110.2 . . ?
N2 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 N2 107.6(4) . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
O19 C45 C44 107.6(4) . . ?
O19 C45 H45A 110.2 . . ?
O19 C45 H45B 110.2 . . ?
C44 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
N2 C46 H46A 109.9 . . ?
N2 C46 H46B 109.9 . . ?
N2 C46 C47 108.9(4) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
O20 C47 C46 109.7(4) . . ?
O20 C47 H47A 109.7 . . ?
O20 C47 H47B 109.7 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N2 C48 H48A 108.3 . . ?
N2 C48 H48B 108.3 . . ?
N2 C48 C49 116.1(4) . . ?
H48A C48 H48B 107.4 . . ?
C49 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C48 111.0(5) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
C51 C50 C49 116.4(5) . . ?
C51 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N3 C52 H52A 109.7 . . ?
N3 C52 H52B 109.7 . . ?
N3 C52 C53 109.8(4) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
O21 C53 C52 110.8(4) . . ?
O21 C53 H53A 109.5 . . ?
O21 C53 H53B 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
N3 C54 C55 110.6(4) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
O22 C55 C54 106.8(4) . . ?
O22 C55 H55A 110.4 . . ?
O22 C55 H55B 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
N3 C56 H56A 109.3 . . ?
N3 C56 H56B 109.3 . . ?
N3 C56 C57 111.6(4) . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
O23 C57 C56 116.4(4) . . ?
O24 C57 O23 124.5(5) . . ?
O24 C57 C56 119.1(4) . . ?
N4 C58 C59 170(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5 C60 C61 168(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
Ce1 Co1 O1 Ce2 118.31(17) . . . . ?
Ce1 Co1 O17 C37 166.4(4) . . . . ?
Ce1 Co1 O18 Ce2 -53.37(11) . . . . ?
Ce1 Co1 O18 C39 157.4(3) . . . . ?
Ce1 C1 C2 C3 -123.7(14) . . . . ?
Ce1 C1 C2 C4 -4.4(17) . . . . ?
Ce1 C1 C2 C5 113.6(14) . . . . ?
Ce1 Co2 O19 Ce3 -63.27(10) . . . . ?
Ce1 Co2 O19 C45 151.9(3) . . . . ?
Ce1 Co2 O20 C47 -172.6(4) . . . . ?
Ce1 O5 C6 O6 4.7(8) . . . . ?
Ce1 O5 C6 C7 -176.1(4) . . . . ?
Ce1 O17 C37 C36 141.1(4) . . . . ?
Ce1 O20 C47 C46 173.3(3) . . . . ?
Ce1 O22 C55 C54 -109.7(4) . . . . ?
Co1 N1 C36 C37 -42.4(4) . . . . ?
Co1 N1 C38 C39 -27.4(5) . . . . ?
Co1 N1 C40 C41 -167.9(3) . . . . ?
Co1 O6 C6 O5 -15.6(7) . . . . ?
Co1 O6 C6 C7 165.1(4) . . . . ?
Co1 O7 C11 O8 8.7(7) . . . . ?
Co1 O7 C11 C12 -169.8(4) . . . . ?
Co1 O17 C37 C36 -16.6(6) . . . . ?
Co1 O18 C39 C38 -48.0(4) . . . . ?
O1 Co1 O17 Ce1 13.45(13) . . . . ?
O1 Co1 O17 C37 179.8(4) . . . . ?
O1 Co1 O18 Ce2 -12.55(13) . . . . ?
O1 Co1 O18 C39 -161.8(3) . . . . ?
N1 Co1 O1 Ce1 -51.2(9) . . . . ?
N1 Co1 O1 Ce2 67.2(9) . . . . ?
N1 Co1 O17 Ce1 -172.85(15) . . . . ?
N1 Co1 O17 C37 -6.5(4) . . . . ?
N1 Co1 O18 Ce2 175.85(15) . . . . ?
N1 Co1 O18 C39 26.6(3) . . . . ?
N1 C36 C37 O17 40.0(6) . . . . ?
N1 C38 C39 O18 49.7(5) . . . . ?
N1 C40 C41 C42 -168.6(5) . . . . ?
Ce2 Co1 O1 Ce1 -118.31(17) . . . . ?
Ce2 Co1 O17 Ce1 53.65(11) . . . . ?
Ce2 Co1 O17 C37 -140.0(3) . . . . ?
Ce2 Co1 O18 C39 -149.3(4) . . . . ?
Ce2 O8 C11 O7 0.5(7) . . . . ?
Ce2 O8 C11 C12 179.0(3) . . . . ?
Ce2 O9 C16 O10 2.1(5) . . . . ?
Ce2 O9 C16 C17 179.7(5) . . . . ?
Ce2 O10 C16 O9 -2.2(6) . . . . ?
Ce2 O10 C16 C17 -179.8(5) . . . . ?
Ce2 O11 C21 O12 -49.2(7) . . . . ?
Ce2 O11 C21 C22 130.3(4) . . . . ?
Ce2 O18 C39 C38 -178.1(3) . . . . ?
Ce2 O21 C53 C52 166.8(3) . . . . ?
Co2 N2 C44 C45 -30.8(4) . . . . ?
Co2 N2 C46 C47 -42.7(4) . . . . ?
Co2 N2 C48 C49 -172.8(4) . . . . ?
Co2 O12 C21 O11 -13.0(6) . . . . ?
Co2 O12 C21 C22 167.5(3) . . . . ?
Co2 O14 C26 O13 10.1(7) . . . . ?
Co2 O14 C26 C27 -171.5(3) . . . . ?
Co2 O19 C45 C44 -48.7(4) . . . . ?
Co2 O20 C47 C46 -17.6(4) . . . . ?
O2 Co2 O19 Ce3 -20.99(13) . . . . ?
O2 Co2 O19 C45 -165.8(3) . . . . ?
O2 Co2 O20 Ce1 -4.48(13) . . . . ?
O2 Co2 O20 C47 -177.1(3) . . . . ?
N2 Co2 O19 Ce3 169.65(15) . . . . ?
N2 Co2 O19 C45 24.8(3) . . . . ?
N2 Co2 O20 Ce1 166.79(15) . . . . ?
N2 Co2 O20 C47 -5.8(3) . . . . ?
N2 C44 C45 O19 53.1(5) . . . . ?
N2 C46 C47 O20 40.9(5) . . . . ?
N2 C48 C49 C50 179.2(4) . . . . ?
C2 C1 O3 Ce1 164.5(4) . . . . ?
C2 C1 O4 Ce1 -164.4(4) . . . . ?
Ce3 Co2 O19 C45 -144.8(3) . . . . ?
Ce3 Co2 O20 Ce1 36.60(13) . . . . ?
Ce3 Co2 O20 C47 -136.0(3) . . . . ?
Ce3 N3 C52 C53 48.4(4) . . . . ?
Ce3 N3 C54 C55 35.8(4) . . . . ?
Ce3 N3 C56 C57 -35.4(5) . . . . ?
Ce3 O13 C26 O14 32.3(6) . . . . ?
Ce3 O13 C26 C27 -146.1(3) . . . . ?
Ce3 O15 C31 O16 16.5(6) . . . . ?
Ce3 O15 C31 C32 -159.8(6) . . . . ?
Ce3 O16 C31 O15 -16.2(6) . . . . ?
Ce3 O16 C31 C32 160.2(6) . . . . ?
Ce3 O19 C45 C44 -177.5(3) . . . . ?
Ce3 O21 C53 C52 20.7(6) . . . . ?
Ce3 O22 C55 C54 51.2(5) . . . . ?
Ce3 O23 C57 O24 -171.2(4) . . . . ?
Ce3 O23 C57 C56 6.8(6) . . . . ?
Ce3 C31 C32 C33 144.3(12) . . . . ?
Ce3 C31 C32 C34 31.5(17) . . . . ?
Ce3 C31 C32 C35 -81.0(18) . . . . ?
O3 C1 C2 C3 145.1(5) . . . . ?
O3 C1 C2 C4 -95.6(6) . . . . ?
O3 C1 C2 C5 22.4(7) . . . . ?
O3 C1 O4 Ce1 11.8(5) . . . . ?
N3 C52 C53 O21 -47.5(6) . . . . ?
N3 C54 C55 O22 -54.9(5) . . . . ?
N3 C56 C57 O23 23.2(6) . . . . ?
N3 C56 C57 O24 -158.6(5) . . . . ?
O4 C1 C2 C3 -38.8(6) . . . . ?
O4 C1 C2 C4 80.5(6) . . . . ?
O4 C1 C2 C5 -161.4(5) . . . . ?
O4 C1 O3 Ce1 -11.6(5) . . . . ?
O5 C6 C7 C8 -89.9(8) . . . . ?
O5 C6 C7 C9 154.4(7) . . . . ?
O5 C6 C7 C10 25.6(9) . . . . ?
O6 Co1 O1 Ce1 78.62(15) . . . . ?
O6 Co1 O1 Ce2 -163.07(14) . . . . ?
O6 Co1 O17 Ce1 -81.42(14) . . . . ?
O6 Co1 O17 C37 84.9(4) . . . . ?
O6 C6 C7 C8 89.4(8) . . . . ?
O6 C6 C7 C9 -26.3(9) . . . . ?
O6 C6 C7 C10 -155.1(8) . . . . ?
O7 Co1 O1 Ce1 163.05(14) . . . . ?
O7 Co1 O1 Ce2 -78.65(15) . . . . ?
O7 Co1 O18 Ce2 82.30(14) . . . . ?
O7 Co1 O18 C39 -67.0(3) . . . . ?
O7 C11 C12 C13 -12.2(9) . . . . ?
O7 C11 C12 C14 -140.0(7) . . . . ?
O7 C11 C12 C15 105.6(7) . . . . ?
O8 C11 C12 C13 169.3(7) . . . . ?
O8 C11 C12 C14 41.4(8) . . . . ?
O8 C11 C12 C15 -73.0(8) . . . . ?
O9 C16 C17 C18 30.2(10) . . . . ?
O9 C16 C17 C19 -92.8(10) . . . . ?
O9 C16 C17 C20 149.2(8) . . . . ?
O9 C16 C17 C18A 89(2) . . . . ?
O9 C16 C17 C19A -29.5(19) . . . . ?
O9 C16 C17 C20A -145.7(19) . . . . ?
O10 C16 C17 C18 -152.2(9) . . . . ?
O10 C16 C17 C19 84.8(11) . . . . ?
O10 C16 C17 C20 -33.3(9) . . . . ?
O10 C16 C17 C18A -93(2) . . . . ?
O10 C16 C17 C19A 148.1(19) . . . . ?
O10 C16 C17 C20A 32(2) . . . . ?
O11 C21 C22 C23 130.7(4) . . . . ?
O11 C21 C22 C24 -110.5(5) . . . . ?
O11 C21 C22 C25 9.5(6) . . . . ?
O12 Co2 O20 Ce1 -102.48(14) . . . . ?
O12 Co2 O20 C47 84.9(3) . . . . ?
O12 C21 C22 C23 -49.7(5) . . . . ?
O12 C21 C22 C24 69.0(5) . . . . ?
O12 C21 C22 C25 -171.0(4) . . . . ?
O13 C26 C27 C28 -3.9(7) . . . . ?
O13 C26 C27 C29 -125.5(5) . . . . ?
O13 C26 C27 C30 115.4(5) . . . . ?
O14 Co2 O19 Ce3 78.00(14) . . . . ?
O14 Co2 O19 C45 -66.8(3) . . . . ?
O14 C26 C27 C28 177.6(4) . . . . ?
O14 C26 C27 C29 56.0(6) . . . . ?
O14 C26 C27 C30 -63.1(6) . . . . ?
O15 C31 C32 C33 -126.3(7) . . . . ?
O15 C31 C32 C34 120.9(7) . . . . ?
O15 C31 C32 C35 8.4(13) . . . . ?
O16 C31 C32 C33 57.4(9) . . . . ?
O16 C31 C32 C34 -55.5(8) . . . . ?
O16 C31 C32 C35 -167.9(10) . . . . ?
O17 Co1 O1 Ce1 -13.98(13) . . . . ?
O17 Co1 O1 Ce2 104.33(14) . . . . ?
O17 Co1 O18 Ce2 -97.30(13) . . . . ?
O17 Co1 O18 C39 113.5(3) . . . . ?
O18 Co1 O1 Ce1 -104.79(14) . . . . ?
O18 Co1 O1 Ce2 13.52(14) . . . . ?
O18 Co1 O17 Ce1 98.93(14) . . . . ?
O18 Co1 O17 C37 -94.7(3) . . . . ?
O19 Co2 O20 Ce1 79.50(14) . . . . ?
O19 Co2 O20 C47 -93.1(3) . . . . ?
O20 Co2 O19 Ce3 -103.74(14) . . . . ?
O20 Co2 O19 C45 111.4(3) . . . . ?
C36 N1 C38 C39 -138.8(4) . . . . ?
C36 N1 C40 C41 -50.9(5) . . . . ?
C38 N1 C36 C37 70.3(5) . . . . ?
C38 N1 C40 C41 72.9(5) . . . . ?
C40 N1 C36 C37 -166.1(4) . . . . ?
C40 N1 C38 C39 97.1(5) . . . . ?
C40 C41 C42 C43 -179.1(5) . . . . ?
C44 N2 C46 C47 70.3(5) . . . . ?
C44 N2 C48 C49 68.5(5) . . . . ?
C46 N2 C44 C45 -142.5(4) . . . . ?
C46 N2 C48 C49 -56.6(5) . . . . ?
C48 N2 C44 C45 92.7(4) . . . . ?
C48 N2 C46 C47 -165.0(4) . . . . ?
C48 C49 C50 C51 61.7(7) . . . . ?
C52 N3 C54 C55 152.5(4) . . . . ?
C52 N3 C56 C57 -150.6(4) . . . . ?
C54 N3 C52 C53 -70.3(5) . . . . ?
C54 N3 C56 C57 84.3(5) . . . . ?
C56 N3 C52 C53 164.6(4) . . . . ?
C56 N3 C54 C55 -82.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   4.0
_STOE_evaluation_integration_B   0.5
_STOE_evaluation_integration_EMS 0.008
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 96.3
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 8
_STOE_evaluation_LANA_max_2theta_available 142.2
_STOE_evaluation_LANA_max_2theta_desired 142.2
_STOE_evaluation_LANA_mean_redundancy 4.4
_STOE_evaluation_LANA_number_refls_after_OR 63558
_STOE_evaluation_LANA_number_refls_outliers 12952
_STOE_evaluation_LANA_number_refls_total 76510
_STOE_evaluation_LANA_number_refls_unique 14579
_STOE_evaluation_LANA_number_refls_written 63558
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.9   29.1   44.3   59.5   74.7   89.9  105.1  120.3  135.5
#----------------------------------------------------------------------------
<Resolution>    5.30   2.94   2.02   1.55   1.25   1.09   0.97   0.89   0.84
N(total)         544   2233   4510   5801  12827  15770  15319  13275   6231
<Redundancy>     3.8    4.0    3.8    3.0    5.1    5.4    4.9    4.2    3.0
Complet. [%%]   100.0  100.0  100.0   99.8   99.8   99.7   99.2   97.9   78.4
<I/sigma>      105.5   65.6   40.8   24.3   12.6   11.5    8.9    7.7    7.3
R(int)         0.013  0.014  0.014  0.019  0.033  0.033  0.042  0.058  0.065
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SV-1419
_STOE_measurement_max_exposure_per_frame '3.0 s'
_STOE_measurement_mean_exposure_per_frame '2.7 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '3.0 h'
_STOE_measurement_total_frame_number 3989
_STOE_measurement_total_run_number 72
_STOE_measurement_tube_power     '30.0 W'
